!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Supported species : Ac Ag Al Am Ar As At Au B Ba Be Bh Bi Bk Br C Ca Cd Ce Cf Cl Cm Cn Co Cr Cs Cu Db Ds Dy Er Es Eu F Fe Fl Fm Fr Ga Gd Ge H He Hf Hg Ho Hs I In Ir K Kr La Li Lr Lu Lv Mc Md Mg Mn Mo Mt N Na Nb Nd Ne Nh Ni No Np O Og Os P Pa Pb Pd Pm Po Pr Pt Pu Ra Rb Re Rf Rg Rh Rn Ru S Sb Sc Se Sg Si Sm Sn Sr Ta Tb Tc Te Th Ti Tl Tm Ts U V W Xe Y Yb Zn Zr user01 user02 user03 user04 user05 user06 user07 user08 user09 user10 user11 user12 user13 user14 user15 user16 user17 user18 user19 user20 random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ac, PBC = TTT (Configuration in file "config-Ac-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4929504.051622521 2^p V(r_1,...,r_N) = 4929504.051622527 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.02651276e+06 -1.11893549e+06 -6.95498553e+04 | 1.02651276e+06 -1.11893549e+06 -6.95498553e+04 1 -1.75782834e+06 1.05202644e+06 -6.78789282e+05 | -1.75782834e+06 1.05202644e+06 -6.78789282e+05 2 -1.06815785e+05 -2.09048166e+05 -1.88586378e+05 | -1.06815785e+05 -2.09048166e+05 -1.88586378e+05 3 8.38131365e+05 2.75957214e+05 9.36925515e+05 | 8.38131365e+05 2.75957214e+05 9.36925515e+05 4 1.02651276e+06 -1.11893549e+06 -6.95498553e+04 | 1.02651276e+06 -1.11893549e+06 -6.95498553e+04 5 -1.75782834e+06 1.05202644e+06 -6.78789282e+05 | -1.75782834e+06 1.05202644e+06 -6.78789282e+05 6 -1.06815785e+05 -2.09048166e+05 -1.88586378e+05 | -1.06815785e+05 -2.09048166e+05 -1.88586378e+05 7 8.38131365e+05 2.75957214e+05 9.36925515e+05 | 8.38131365e+05 2.75957214e+05 9.36925515e+05 8 1.02651276e+06 -1.11893549e+06 -6.95498553e+04 | 1.02651276e+06 -1.11893549e+06 -6.95498553e+04 9 -1.75782834e+06 1.05202644e+06 -6.78789282e+05 | -1.75782834e+06 1.05202644e+06 -6.78789282e+05 10 -1.06815785e+05 -2.09048166e+05 -1.88586378e+05 | -1.06815785e+05 -2.09048166e+05 -1.88586378e+05 11 8.38131365e+05 2.75957214e+05 9.36925515e+05 | 8.38131365e+05 2.75957214e+05 9.36925515e+05 12 1.02651276e+06 -1.11893549e+06 -6.95498553e+04 | 1.02651276e+06 -1.11893549e+06 -6.95498553e+04 13 -1.75782834e+06 1.05202644e+06 -6.78789282e+05 | -1.75782834e+06 1.05202644e+06 -6.78789282e+05 14 -1.06815785e+05 -2.09048166e+05 -1.88586378e+05 | -1.06815785e+05 -2.09048166e+05 -1.88586378e+05 15 8.38131365e+05 2.75957214e+05 9.36925515e+05 | 8.38131365e+05 2.75957214e+05 9.36925515e+05 16 1.02651276e+06 -1.11893549e+06 -6.95498553e+04 | 1.02651276e+06 -1.11893549e+06 -6.95498553e+04 17 -1.75782834e+06 1.05202644e+06 -6.78789282e+05 | -1.75782834e+06 1.05202644e+06 -6.78789282e+05 18 -1.06815785e+05 -2.09048166e+05 -1.88586378e+05 | -1.06815785e+05 -2.09048166e+05 -1.88586378e+05 19 8.38131365e+05 2.75957214e+05 9.36925515e+05 | 8.38131365e+05 2.75957214e+05 9.36925515e+05 20 1.02651276e+06 -1.11893549e+06 -6.95498553e+04 | 1.02651276e+06 -1.11893549e+06 -6.95498553e+04 21 -1.75782834e+06 1.05202644e+06 -6.78789282e+05 | -1.75782834e+06 1.05202644e+06 -6.78789282e+05 22 -1.06815785e+05 -2.09048166e+05 -1.88586378e+05 | -1.06815785e+05 -2.09048166e+05 -1.88586378e+05 23 8.38131365e+05 2.75957214e+05 9.36925515e+05 | 8.38131365e+05 2.75957214e+05 9.36925515e+05 24 1.02651276e+06 -1.11893549e+06 -6.95498553e+04 | 1.02651276e+06 -1.11893549e+06 -6.95498553e+04 25 -1.75782834e+06 1.05202644e+06 -6.78789282e+05 | -1.75782834e+06 1.05202644e+06 -6.78789282e+05 26 -1.06815785e+05 -2.09048166e+05 -1.88586378e+05 | -1.06815785e+05 -2.09048166e+05 -1.88586378e+05 27 8.38131365e+05 2.75957214e+05 9.36925515e+05 | 8.38131365e+05 2.75957214e+05 9.36925515e+05 28 1.02651276e+06 -1.11893549e+06 -6.95498553e+04 | 1.02651276e+06 -1.11893549e+06 -6.95498553e+04 29 -1.75782834e+06 1.05202644e+06 -6.78789282e+05 | -1.75782834e+06 1.05202644e+06 -6.78789282e+05 30 -1.06815785e+05 -2.09048166e+05 -1.88586378e+05 | -1.06815785e+05 -2.09048166e+05 -1.88586378e+05 31 8.38131365e+05 2.75957214e+05 9.36925515e+05 | 8.38131365e+05 2.75957214e+05 9.36925515e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ac, PBC = TTF (Configuration in file "config-Ac-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1727257.1049475104 2^p V(r_1,...,r_N) = 1727257.1049474918 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.73195457e+05 -1.70891883e+05 -8.78879469e+05 | -5.73195457e+05 -1.70891883e+05 -8.78879469e+05 1 2.08601771e+05 -2.09433374e+04 -3.78942076e+05 | 2.08601771e+05 -2.09433374e+04 -3.78942076e+05 2 8.55854674e+05 -3.19558147e+05 7.66689515e+05 | 8.55854674e+05 -3.19558147e+05 7.66689515e+05 3 -4.91260988e+05 5.11393368e+05 4.91132030e+05 | -4.91260988e+05 5.11393368e+05 4.91132030e+05 4 -5.73195457e+05 -1.70891883e+05 -8.78879469e+05 | -5.73195457e+05 -1.70891883e+05 -8.78879469e+05 5 2.08601771e+05 -2.09433374e+04 -3.78942076e+05 | 2.08601771e+05 -2.09433374e+04 -3.78942076e+05 6 8.55854674e+05 -3.19558147e+05 7.66689515e+05 | 8.55854674e+05 -3.19558147e+05 7.66689515e+05 7 -4.91260988e+05 5.11393368e+05 4.91132030e+05 | -4.91260988e+05 5.11393368e+05 4.91132030e+05 8 -5.73195457e+05 -1.70891883e+05 -8.78879469e+05 | -5.73195457e+05 -1.70891883e+05 -8.78879469e+05 9 2.08601771e+05 -2.09433374e+04 -3.78942076e+05 | 2.08601771e+05 -2.09433374e+04 -3.78942076e+05 10 8.55854674e+05 -3.19558147e+05 7.66689515e+05 | 8.55854674e+05 -3.19558147e+05 7.66689515e+05 11 -4.91260988e+05 5.11393368e+05 4.91132030e+05 | -4.91260988e+05 5.11393368e+05 4.91132030e+05 12 -5.73195457e+05 -1.70891883e+05 -8.78879469e+05 | -5.73195457e+05 -1.70891883e+05 -8.78879469e+05 13 2.08601771e+05 -2.09433374e+04 -3.78942076e+05 | 2.08601771e+05 -2.09433374e+04 -3.78942076e+05 14 8.55854674e+05 -3.19558147e+05 7.66689515e+05 | 8.55854674e+05 -3.19558147e+05 7.66689515e+05 15 -4.91260988e+05 5.11393368e+05 4.91132030e+05 | -4.91260988e+05 5.11393368e+05 4.91132030e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ac, PBC = TFT (Configuration in file "config-Ac-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2625636.336836958 2^p V(r_1,...,r_N) = 2625636.336836932 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.30946976e+05 -9.34026001e+05 -8.12067603e+05 | 7.30946976e+05 -9.34026001e+05 -8.12067603e+05 1 -7.94821794e+05 6.63650774e+05 -3.83135909e+05 | -7.94821794e+05 6.63650774e+05 -3.83135909e+05 2 -1.24427077e+06 -1.07130554e+06 3.75983773e+05 | -1.24427077e+06 -1.07130554e+06 3.75983773e+05 3 1.30814558e+06 1.34168077e+06 8.19219738e+05 | 1.30814558e+06 1.34168077e+06 8.19219738e+05 4 7.30946976e+05 -9.34026001e+05 -8.12067603e+05 | 7.30946976e+05 -9.34026001e+05 -8.12067603e+05 5 -7.94821794e+05 6.63650774e+05 -3.83135909e+05 | -7.94821794e+05 6.63650774e+05 -3.83135909e+05 6 -1.24427077e+06 -1.07130554e+06 3.75983773e+05 | -1.24427077e+06 -1.07130554e+06 3.75983773e+05 7 1.30814558e+06 1.34168077e+06 8.19219738e+05 | 1.30814558e+06 1.34168077e+06 8.19219738e+05 8 7.30946976e+05 -9.34026001e+05 -8.12067603e+05 | 7.30946976e+05 -9.34026001e+05 -8.12067603e+05 9 -7.94821794e+05 6.63650774e+05 -3.83135909e+05 | -7.94821794e+05 6.63650774e+05 -3.83135909e+05 10 -1.24427077e+06 -1.07130554e+06 3.75983773e+05 | -1.24427077e+06 -1.07130554e+06 3.75983773e+05 11 1.30814558e+06 1.34168077e+06 8.19219738e+05 | 1.30814558e+06 1.34168077e+06 8.19219738e+05 12 7.30946976e+05 -9.34026001e+05 -8.12067603e+05 | 7.30946976e+05 -9.34026001e+05 -8.12067603e+05 13 -7.94821794e+05 6.63650774e+05 -3.83135909e+05 | -7.94821794e+05 6.63650774e+05 -3.83135909e+05 14 -1.24427077e+06 -1.07130554e+06 3.75983773e+05 | -1.24427077e+06 -1.07130554e+06 3.75983773e+05 15 1.30814558e+06 1.34168077e+06 8.19219738e+05 | 1.30814558e+06 1.34168077e+06 8.19219738e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ac, PBC = TFF (Configuration in file "config-Ac-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1334178.2121448407 2^p V(r_1,...,r_N) = 1334178.2121448414 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.42376498e+05 -1.01100016e+06 -1.30445212e+06 | -3.42376498e+05 -1.01100016e+06 -1.30445212e+06 1 3.14137551e+05 2.68586385e+05 -3.86397644e+05 | 3.14137551e+05 2.68586385e+05 -3.86397644e+05 2 1.78338903e+06 -1.51744114e+06 8.62575909e+05 | 1.78338903e+06 -1.51744114e+06 8.62575909e+05 3 -1.75515009e+06 2.25985492e+06 8.28273851e+05 | -1.75515009e+06 2.25985492e+06 8.28273851e+05 4 -3.42376498e+05 -1.01100016e+06 -1.30445212e+06 | -3.42376498e+05 -1.01100016e+06 -1.30445212e+06 5 3.14137551e+05 2.68586385e+05 -3.86397644e+05 | 3.14137551e+05 2.68586385e+05 -3.86397644e+05 6 1.78338903e+06 -1.51744114e+06 8.62575909e+05 | 1.78338903e+06 -1.51744114e+06 8.62575909e+05 7 -1.75515009e+06 2.25985492e+06 8.28273851e+05 | -1.75515009e+06 2.25985492e+06 8.28273851e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ac, PBC = FTT (Configuration in file "config-Ac-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4350434.6367218215 2^p V(r_1,...,r_N) = 4350434.636721842 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.42554580e+06 -1.12976638e+06 1.91314633e+06 | -1.42554580e+06 -1.12976638e+06 1.91314633e+06 1 5.85714604e+05 6.58034153e+05 2.33848966e+05 | 5.85714604e+05 6.58034153e+05 2.33848966e+05 2 3.63192462e+06 -2.63556517e+06 -1.38643147e+06 | 3.63192462e+06 -2.63556517e+06 -1.38643147e+06 3 -2.79209342e+06 3.10729739e+06 -7.60563830e+05 | -2.79209342e+06 3.10729739e+06 -7.60563830e+05 4 -1.42554580e+06 -1.12976638e+06 1.91314633e+06 | -1.42554580e+06 -1.12976638e+06 1.91314633e+06 5 5.85714604e+05 6.58034153e+05 2.33848966e+05 | 5.85714604e+05 6.58034153e+05 2.33848966e+05 6 3.63192462e+06 -2.63556517e+06 -1.38643147e+06 | 3.63192462e+06 -2.63556517e+06 -1.38643147e+06 7 -2.79209342e+06 3.10729739e+06 -7.60563830e+05 | -2.79209342e+06 3.10729739e+06 -7.60563830e+05 8 -1.42554580e+06 -1.12976638e+06 1.91314633e+06 | -1.42554580e+06 -1.12976638e+06 1.91314633e+06 9 5.85714604e+05 6.58034153e+05 2.33848966e+05 | 5.85714604e+05 6.58034153e+05 2.33848966e+05 10 3.63192462e+06 -2.63556517e+06 -1.38643147e+06 | 3.63192462e+06 -2.63556517e+06 -1.38643147e+06 11 -2.79209342e+06 3.10729739e+06 -7.60563830e+05 | -2.79209342e+06 3.10729739e+06 -7.60563830e+05 12 -1.42554580e+06 -1.12976638e+06 1.91314633e+06 | -1.42554580e+06 -1.12976638e+06 1.91314633e+06 13 5.85714604e+05 6.58034153e+05 2.33848966e+05 | 5.85714604e+05 6.58034153e+05 2.33848966e+05 14 3.63192462e+06 -2.63556517e+06 -1.38643147e+06 | 3.63192462e+06 -2.63556517e+06 -1.38643147e+06 15 -2.79209342e+06 3.10729739e+06 -7.60563830e+05 | -2.79209342e+06 3.10729739e+06 -7.60563830e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ac, PBC = FTF (Configuration in file "config-Ac-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 915774.2055269424 2^p V(r_1,...,r_N) = 915774.2055269429 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.95128589e+05 -8.11674452e+04 -8.82774084e+05 | -6.95128589e+05 -8.11674452e+04 -8.82774084e+05 1 4.32383203e+05 -4.82844404e+05 -6.94358376e+05 | 4.32383203e+05 -4.82844404e+05 -6.94358376e+05 2 7.84760576e+05 2.19090580e+05 1.18104144e+06 | 7.84760576e+05 2.19090580e+05 1.18104144e+06 3 -5.22015191e+05 3.44921269e+05 3.96091016e+05 | -5.22015191e+05 3.44921269e+05 3.96091016e+05 4 -6.95128589e+05 -8.11674452e+04 -8.82774084e+05 | -6.95128589e+05 -8.11674452e+04 -8.82774084e+05 5 4.32383203e+05 -4.82844404e+05 -6.94358376e+05 | 4.32383203e+05 -4.82844404e+05 -6.94358376e+05 6 7.84760576e+05 2.19090580e+05 1.18104144e+06 | 7.84760576e+05 2.19090580e+05 1.18104144e+06 7 -5.22015191e+05 3.44921269e+05 3.96091016e+05 | -5.22015191e+05 3.44921269e+05 3.96091016e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ac, PBC = FFT (Configuration in file "config-Ac-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1514146.6963671811 2^p V(r_1,...,r_N) = 1514146.6963671818 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.16522048e+05 -3.36517396e+05 2.34061464e+05 | -4.16522048e+05 -3.36517396e+05 2.34061464e+05 1 6.66035109e+05 2.52393370e+06 2.51663672e+06 | 6.66035109e+05 2.52393370e+06 2.51663672e+06 2 7.48520839e+05 -2.85537657e+06 -2.34363232e+06 | 7.48520839e+05 -2.85537657e+06 -2.34363232e+06 3 -9.98033900e+05 6.67960270e+05 -4.07065864e+05 | -9.98033900e+05 6.67960270e+05 -4.07065864e+05 4 -4.16522048e+05 -3.36517396e+05 2.34061464e+05 | -4.16522048e+05 -3.36517396e+05 2.34061464e+05 5 6.66035109e+05 2.52393370e+06 2.51663672e+06 | 6.66035109e+05 2.52393370e+06 2.51663672e+06 6 7.48520839e+05 -2.85537657e+06 -2.34363232e+06 | 7.48520839e+05 -2.85537657e+06 -2.34363232e+06 7 -9.98033900e+05 6.67960270e+05 -4.07065864e+05 | -9.98033900e+05 6.67960270e+05 -4.07065864e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TTT (Configuration in file "config-Ag-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 75840.0094576731 2^p V(r_1,...,r_N) = 75840.00945767439 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.11104643e+04 -2.13990771e+04 -5.86513061e+03 | -2.11104643e+04 -2.13990771e+04 -5.86513061e+03 1 2.18583772e+04 2.08682450e+04 -7.77632123e+03 | 2.18583772e+04 2.08682450e+04 -7.77632123e+03 2 1.81573006e+04 -1.82277470e+04 4.60532370e+03 | 1.81573006e+04 -1.82277470e+04 4.60532370e+03 3 -1.89052135e+04 1.87585790e+04 9.03612814e+03 | -1.89052135e+04 1.87585790e+04 9.03612814e+03 4 -2.11104643e+04 -2.13990771e+04 -5.86513061e+03 | -2.11104643e+04 -2.13990771e+04 -5.86513061e+03 5 2.18583772e+04 2.08682450e+04 -7.77632123e+03 | 2.18583772e+04 2.08682450e+04 -7.77632123e+03 6 1.81573006e+04 -1.82277470e+04 4.60532370e+03 | 1.81573006e+04 -1.82277470e+04 4.60532370e+03 7 -1.89052135e+04 1.87585790e+04 9.03612814e+03 | -1.89052135e+04 1.87585790e+04 9.03612814e+03 8 -2.11104643e+04 -2.13990771e+04 -5.86513061e+03 | -2.11104643e+04 -2.13990771e+04 -5.86513061e+03 9 2.18583772e+04 2.08682450e+04 -7.77632123e+03 | 2.18583772e+04 2.08682450e+04 -7.77632123e+03 10 1.81573006e+04 -1.82277470e+04 4.60532370e+03 | 1.81573006e+04 -1.82277470e+04 4.60532370e+03 11 -1.89052135e+04 1.87585790e+04 9.03612814e+03 | -1.89052135e+04 1.87585790e+04 9.03612814e+03 12 -2.11104643e+04 -2.13990771e+04 -5.86513061e+03 | -2.11104643e+04 -2.13990771e+04 -5.86513061e+03 13 2.18583772e+04 2.08682450e+04 -7.77632123e+03 | 2.18583772e+04 2.08682450e+04 -7.77632123e+03 14 1.81573006e+04 -1.82277470e+04 4.60532370e+03 | 1.81573006e+04 -1.82277470e+04 4.60532370e+03 15 -1.89052135e+04 1.87585790e+04 9.03612814e+03 | -1.89052135e+04 1.87585790e+04 9.03612814e+03 16 -2.11104643e+04 -2.13990771e+04 -5.86513061e+03 | -2.11104643e+04 -2.13990771e+04 -5.86513061e+03 17 2.18583772e+04 2.08682450e+04 -7.77632123e+03 | 2.18583772e+04 2.08682450e+04 -7.77632123e+03 18 1.81573006e+04 -1.82277470e+04 4.60532370e+03 | 1.81573006e+04 -1.82277470e+04 4.60532370e+03 19 -1.89052135e+04 1.87585790e+04 9.03612814e+03 | -1.89052135e+04 1.87585790e+04 9.03612814e+03 20 -2.11104643e+04 -2.13990771e+04 -5.86513061e+03 | -2.11104643e+04 -2.13990771e+04 -5.86513061e+03 21 2.18583772e+04 2.08682450e+04 -7.77632123e+03 | 2.18583772e+04 2.08682450e+04 -7.77632123e+03 22 1.81573006e+04 -1.82277470e+04 4.60532370e+03 | 1.81573006e+04 -1.82277470e+04 4.60532370e+03 23 -1.89052135e+04 1.87585790e+04 9.03612814e+03 | -1.89052135e+04 1.87585790e+04 9.03612814e+03 24 -2.11104643e+04 -2.13990771e+04 -5.86513061e+03 | -2.11104643e+04 -2.13990771e+04 -5.86513061e+03 25 2.18583772e+04 2.08682450e+04 -7.77632123e+03 | 2.18583772e+04 2.08682450e+04 -7.77632123e+03 26 1.81573006e+04 -1.82277470e+04 4.60532370e+03 | 1.81573006e+04 -1.82277470e+04 4.60532370e+03 27 -1.89052135e+04 1.87585790e+04 9.03612814e+03 | -1.89052135e+04 1.87585790e+04 9.03612814e+03 28 -2.11104643e+04 -2.13990771e+04 -5.86513061e+03 | -2.11104643e+04 -2.13990771e+04 -5.86513061e+03 29 2.18583772e+04 2.08682450e+04 -7.77632123e+03 | 2.18583772e+04 2.08682450e+04 -7.77632123e+03 30 1.81573006e+04 -1.82277470e+04 4.60532370e+03 | 1.81573006e+04 -1.82277470e+04 4.60532370e+03 31 -1.89052135e+04 1.87585790e+04 9.03612814e+03 | -1.89052135e+04 1.87585790e+04 9.03612814e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TTF (Configuration in file "config-Ag-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 17511.582699626946 2^p V(r_1,...,r_N) = 17511.582699626964 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.56411788e+03 4.14860570e+03 -4.76131892e+03 | -7.56411788e+03 4.14860570e+03 -4.76131892e+03 1 4.81084966e+03 -9.77900297e+03 -1.02543817e+04 | 4.81084966e+03 -9.77900297e+03 -1.02543817e+04 2 6.44863834e+03 8.04312623e+03 1.25761126e+04 | 6.44863834e+03 8.04312623e+03 1.25761126e+04 3 -3.69537013e+03 -2.41272895e+03 2.43958804e+03 | -3.69537013e+03 -2.41272895e+03 2.43958804e+03 4 -7.56411788e+03 4.14860570e+03 -4.76131892e+03 | -7.56411788e+03 4.14860570e+03 -4.76131892e+03 5 4.81084966e+03 -9.77900297e+03 -1.02543817e+04 | 4.81084966e+03 -9.77900297e+03 -1.02543817e+04 6 6.44863834e+03 8.04312623e+03 1.25761126e+04 | 6.44863834e+03 8.04312623e+03 1.25761126e+04 7 -3.69537013e+03 -2.41272895e+03 2.43958804e+03 | -3.69537013e+03 -2.41272895e+03 2.43958804e+03 8 -7.56411788e+03 4.14860570e+03 -4.76131892e+03 | -7.56411788e+03 4.14860570e+03 -4.76131892e+03 9 4.81084966e+03 -9.77900297e+03 -1.02543817e+04 | 4.81084966e+03 -9.77900297e+03 -1.02543817e+04 10 6.44863834e+03 8.04312623e+03 1.25761126e+04 | 6.44863834e+03 8.04312623e+03 1.25761126e+04 11 -3.69537013e+03 -2.41272895e+03 2.43958804e+03 | -3.69537013e+03 -2.41272895e+03 2.43958804e+03 12 -7.56411788e+03 4.14860570e+03 -4.76131892e+03 | -7.56411788e+03 4.14860570e+03 -4.76131892e+03 13 4.81084966e+03 -9.77900297e+03 -1.02543817e+04 | 4.81084966e+03 -9.77900297e+03 -1.02543817e+04 14 6.44863834e+03 8.04312623e+03 1.25761126e+04 | 6.44863834e+03 8.04312623e+03 1.25761126e+04 15 -3.69537013e+03 -2.41272895e+03 2.43958804e+03 | -3.69537013e+03 -2.41272895e+03 2.43958804e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TFT (Configuration in file "config-Ag-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6868.957725136126 2^p V(r_1,...,r_N) = 6868.957725136126 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.84147889e+02 -3.47282202e+03 2.45458837e+03 | 7.84147889e+02 -3.47282202e+03 2.45458837e+03 1 -7.13660909e+02 3.06119820e+03 -1.86510987e+03 | -7.13660909e+02 3.06119820e+03 -1.86510987e+03 2 -5.26691668e+02 -3.13938611e+03 1.00176722e+03 | -5.26691668e+02 -3.13938611e+03 1.00176722e+03 3 4.56204687e+02 3.55100993e+03 -1.59124572e+03 | 4.56204687e+02 3.55100993e+03 -1.59124572e+03 4 7.84147889e+02 -3.47282202e+03 2.45458837e+03 | 7.84147889e+02 -3.47282202e+03 2.45458837e+03 5 -7.13660909e+02 3.06119820e+03 -1.86510987e+03 | -7.13660909e+02 3.06119820e+03 -1.86510987e+03 6 -5.26691668e+02 -3.13938611e+03 1.00176722e+03 | -5.26691668e+02 -3.13938611e+03 1.00176722e+03 7 4.56204687e+02 3.55100993e+03 -1.59124572e+03 | 4.56204687e+02 3.55100993e+03 -1.59124572e+03 8 7.84147889e+02 -3.47282202e+03 2.45458837e+03 | 7.84147889e+02 -3.47282202e+03 2.45458837e+03 9 -7.13660909e+02 3.06119820e+03 -1.86510987e+03 | -7.13660909e+02 3.06119820e+03 -1.86510987e+03 10 -5.26691668e+02 -3.13938611e+03 1.00176722e+03 | -5.26691668e+02 -3.13938611e+03 1.00176722e+03 11 4.56204687e+02 3.55100993e+03 -1.59124572e+03 | 4.56204687e+02 3.55100993e+03 -1.59124572e+03 12 7.84147889e+02 -3.47282202e+03 2.45458837e+03 | 7.84147889e+02 -3.47282202e+03 2.45458837e+03 13 -7.13660909e+02 3.06119820e+03 -1.86510987e+03 | -7.13660909e+02 3.06119820e+03 -1.86510987e+03 14 -5.26691668e+02 -3.13938611e+03 1.00176722e+03 | -5.26691668e+02 -3.13938611e+03 1.00176722e+03 15 4.56204687e+02 3.55100993e+03 -1.59124572e+03 | 4.56204687e+02 3.55100993e+03 -1.59124572e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TFF (Configuration in file "config-Ag-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 10635.845747835116 2^p V(r_1,...,r_N) = 10635.845747835108 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.46626540e+04 -3.04592085e+03 -1.33452995e+04 | -1.46626540e+04 -3.04592085e+03 -1.33452995e+04 1 3.69962659e+03 1.35752698e+04 -1.12384663e+04 | 3.69962659e+03 1.35752698e+04 -1.12384663e+04 2 1.28617371e+04 -1.21005402e+04 2.26646719e+04 | 1.28617371e+04 -1.21005402e+04 2.26646719e+04 3 -1.89870971e+03 1.57119124e+03 1.91909387e+03 | -1.89870971e+03 1.57119124e+03 1.91909387e+03 4 -1.46626540e+04 -3.04592085e+03 -1.33452995e+04 | -1.46626540e+04 -3.04592085e+03 -1.33452995e+04 5 3.69962659e+03 1.35752698e+04 -1.12384663e+04 | 3.69962659e+03 1.35752698e+04 -1.12384663e+04 6 1.28617371e+04 -1.21005402e+04 2.26646719e+04 | 1.28617371e+04 -1.21005402e+04 2.26646719e+04 7 -1.89870971e+03 1.57119124e+03 1.91909387e+03 | -1.89870971e+03 1.57119124e+03 1.91909387e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = FTT (Configuration in file "config-Ag-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8338.295041171155 2^p V(r_1,...,r_N) = 8338.295041171164 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.82861371e+02 1.08214361e+03 1.54627387e+03 | -9.82861371e+02 1.08214361e+03 1.54627387e+03 1 1.37464791e+03 5.55541032e+03 -5.25935056e+03 | 1.37464791e+03 5.55541032e+03 -5.25935056e+03 2 7.79955460e+02 -6.25992693e+03 5.35483004e+03 | 7.79955460e+02 -6.25992693e+03 5.35483004e+03 3 -1.17174200e+03 -3.77626993e+02 -1.64175334e+03 | -1.17174200e+03 -3.77626993e+02 -1.64175334e+03 4 -9.82861371e+02 1.08214361e+03 1.54627387e+03 | -9.82861371e+02 1.08214361e+03 1.54627387e+03 5 1.37464791e+03 5.55541032e+03 -5.25935056e+03 | 1.37464791e+03 5.55541032e+03 -5.25935056e+03 6 7.79955460e+02 -6.25992693e+03 5.35483004e+03 | 7.79955460e+02 -6.25992693e+03 5.35483004e+03 7 -1.17174200e+03 -3.77626993e+02 -1.64175334e+03 | -1.17174200e+03 -3.77626993e+02 -1.64175334e+03 8 -9.82861371e+02 1.08214361e+03 1.54627387e+03 | -9.82861371e+02 1.08214361e+03 1.54627387e+03 9 1.37464791e+03 5.55541032e+03 -5.25935056e+03 | 1.37464791e+03 5.55541032e+03 -5.25935056e+03 10 7.79955460e+02 -6.25992693e+03 5.35483004e+03 | 7.79955460e+02 -6.25992693e+03 5.35483004e+03 11 -1.17174200e+03 -3.77626993e+02 -1.64175334e+03 | -1.17174200e+03 -3.77626993e+02 -1.64175334e+03 12 -9.82861371e+02 1.08214361e+03 1.54627387e+03 | -9.82861371e+02 1.08214361e+03 1.54627387e+03 13 1.37464791e+03 5.55541032e+03 -5.25935056e+03 | 1.37464791e+03 5.55541032e+03 -5.25935056e+03 14 7.79955460e+02 -6.25992693e+03 5.35483004e+03 | 7.79955460e+02 -6.25992693e+03 5.35483004e+03 15 -1.17174200e+03 -3.77626993e+02 -1.64175334e+03 | -1.17174200e+03 -3.77626993e+02 -1.64175334e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = FTF (Configuration in file "config-Ag-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6196.701255347412 2^p V(r_1,...,r_N) = 6196.701255347409 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.27310822e+03 7.91851359e+03 -3.03207225e+03 | -7.27310822e+03 7.91851359e+03 -3.03207225e+03 1 9.44893697e+03 -6.49115349e+03 -3.97997853e+03 | 9.44893697e+03 -6.49115349e+03 -3.97997853e+03 2 2.29511077e+03 -1.00438102e+03 2.32080528e+03 | 2.29511077e+03 -1.00438102e+03 2.32080528e+03 3 -4.47093952e+03 -4.22979078e+02 4.69124549e+03 | -4.47093952e+03 -4.22979078e+02 4.69124549e+03 4 -7.27310822e+03 7.91851359e+03 -3.03207225e+03 | -7.27310822e+03 7.91851359e+03 -3.03207225e+03 5 9.44893697e+03 -6.49115349e+03 -3.97997853e+03 | 9.44893697e+03 -6.49115349e+03 -3.97997853e+03 6 2.29511077e+03 -1.00438102e+03 2.32080528e+03 | 2.29511077e+03 -1.00438102e+03 2.32080528e+03 7 -4.47093952e+03 -4.22979078e+02 4.69124549e+03 | -4.47093952e+03 -4.22979078e+02 4.69124549e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = FFT (Configuration in file "config-Ag-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 13911.687989859038 2^p V(r_1,...,r_N) = 13911.687989859069 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.97014052e+04 -8.09581546e+03 2.15510889e+04 | -1.97014052e+04 -8.09581546e+03 2.15510889e+04 1 8.11441369e+03 3.22389755e+03 -4.03339680e+03 | 8.11441369e+03 3.22389755e+03 -4.03339680e+03 2 1.85679585e+04 -8.48826611e+03 -1.12432289e+04 | 1.85679585e+04 -8.48826611e+03 -1.12432289e+04 3 -6.98096690e+03 1.33601840e+04 -6.27446324e+03 | -6.98096690e+03 1.33601840e+04 -6.27446324e+03 4 -1.97014052e+04 -8.09581546e+03 2.15510889e+04 | -1.97014052e+04 -8.09581546e+03 2.15510889e+04 5 8.11441369e+03 3.22389755e+03 -4.03339680e+03 | 8.11441369e+03 3.22389755e+03 -4.03339680e+03 6 1.85679585e+04 -8.48826611e+03 -1.12432289e+04 | 1.85679585e+04 -8.48826611e+03 -1.12432289e+04 7 -6.98096690e+03 1.33601840e+04 -6.27446324e+03 | -6.98096690e+03 1.33601840e+04 -6.27446324e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTT (Configuration in file "config-Al-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2263.9473027826334 2^p V(r_1,...,r_N) = 2263.947302782633 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.24370614e+02 -9.18623992e+02 -1.90718795e+02 | -7.24370614e+02 -9.18623992e+02 -1.90718795e+02 1 1.36714238e+03 9.70047320e+02 -8.05153268e+02 | 1.36714238e+03 9.70047320e+02 -8.05153268e+02 2 -3.48424516e+01 -3.78653126e+02 2.41067064e+02 | -3.48424516e+01 -3.78653126e+02 2.41067064e+02 3 -6.07929314e+02 3.27229797e+02 7.54804998e+02 | -6.07929314e+02 3.27229797e+02 7.54804998e+02 4 -7.24370614e+02 -9.18623992e+02 -1.90718795e+02 | -7.24370614e+02 -9.18623992e+02 -1.90718795e+02 5 1.36714238e+03 9.70047320e+02 -8.05153268e+02 | 1.36714238e+03 9.70047320e+02 -8.05153268e+02 6 -3.48424516e+01 -3.78653126e+02 2.41067064e+02 | -3.48424516e+01 -3.78653126e+02 2.41067064e+02 7 -6.07929314e+02 3.27229797e+02 7.54804998e+02 | -6.07929314e+02 3.27229797e+02 7.54804998e+02 8 -7.24370614e+02 -9.18623992e+02 -1.90718795e+02 | -7.24370614e+02 -9.18623992e+02 -1.90718795e+02 9 1.36714238e+03 9.70047320e+02 -8.05153268e+02 | 1.36714238e+03 9.70047320e+02 -8.05153268e+02 10 -3.48424516e+01 -3.78653126e+02 2.41067064e+02 | -3.48424516e+01 -3.78653126e+02 2.41067064e+02 11 -6.07929314e+02 3.27229797e+02 7.54804998e+02 | -6.07929314e+02 3.27229797e+02 7.54804998e+02 12 -7.24370614e+02 -9.18623992e+02 -1.90718795e+02 | -7.24370614e+02 -9.18623992e+02 -1.90718795e+02 13 1.36714238e+03 9.70047320e+02 -8.05153268e+02 | 1.36714238e+03 9.70047320e+02 -8.05153268e+02 14 -3.48424516e+01 -3.78653126e+02 2.41067064e+02 | -3.48424516e+01 -3.78653126e+02 2.41067064e+02 15 -6.07929314e+02 3.27229797e+02 7.54804998e+02 | -6.07929314e+02 3.27229797e+02 7.54804998e+02 16 -7.24370614e+02 -9.18623992e+02 -1.90718795e+02 | -7.24370614e+02 -9.18623992e+02 -1.90718795e+02 17 1.36714238e+03 9.70047320e+02 -8.05153268e+02 | 1.36714238e+03 9.70047320e+02 -8.05153268e+02 18 -3.48424516e+01 -3.78653126e+02 2.41067064e+02 | -3.48424516e+01 -3.78653126e+02 2.41067064e+02 19 -6.07929314e+02 3.27229797e+02 7.54804998e+02 | -6.07929314e+02 3.27229797e+02 7.54804998e+02 20 -7.24370614e+02 -9.18623992e+02 -1.90718795e+02 | -7.24370614e+02 -9.18623992e+02 -1.90718795e+02 21 1.36714238e+03 9.70047320e+02 -8.05153268e+02 | 1.36714238e+03 9.70047320e+02 -8.05153268e+02 22 -3.48424516e+01 -3.78653126e+02 2.41067064e+02 | -3.48424516e+01 -3.78653126e+02 2.41067064e+02 23 -6.07929314e+02 3.27229797e+02 7.54804998e+02 | -6.07929314e+02 3.27229797e+02 7.54804998e+02 24 -7.24370614e+02 -9.18623992e+02 -1.90718795e+02 | -7.24370614e+02 -9.18623992e+02 -1.90718795e+02 25 1.36714238e+03 9.70047320e+02 -8.05153268e+02 | 1.36714238e+03 9.70047320e+02 -8.05153268e+02 26 -3.48424516e+01 -3.78653126e+02 2.41067064e+02 | -3.48424516e+01 -3.78653126e+02 2.41067064e+02 27 -6.07929314e+02 3.27229797e+02 7.54804998e+02 | -6.07929314e+02 3.27229797e+02 7.54804998e+02 28 -7.24370614e+02 -9.18623992e+02 -1.90718795e+02 | -7.24370614e+02 -9.18623992e+02 -1.90718795e+02 29 1.36714238e+03 9.70047320e+02 -8.05153268e+02 | 1.36714238e+03 9.70047320e+02 -8.05153268e+02 30 -3.48424516e+01 -3.78653126e+02 2.41067064e+02 | -3.48424516e+01 -3.78653126e+02 2.41067064e+02 31 -6.07929314e+02 3.27229797e+02 7.54804998e+02 | -6.07929314e+02 3.27229797e+02 7.54804998e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTF (Configuration in file "config-Al-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 308.395482183983 2^p V(r_1,...,r_N) = 308.395482183984 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.21431225e+01 -8.79723452e+01 -2.16463872e+02 | 4.21431225e+01 -8.79723452e+01 -2.16463872e+02 1 -7.71211987e+01 2.17440998e+02 -2.48578704e+02 | -7.71211987e+01 2.17440998e+02 -2.48578704e+02 2 2.18977325e+02 -2.32322379e+02 3.53095892e+02 | 2.18977325e+02 -2.32322379e+02 3.53095892e+02 3 -1.83999249e+02 1.02853726e+02 1.11946684e+02 | -1.83999249e+02 1.02853726e+02 1.11946684e+02 4 4.21431225e+01 -8.79723452e+01 -2.16463872e+02 | 4.21431225e+01 -8.79723452e+01 -2.16463872e+02 5 -7.71211987e+01 2.17440998e+02 -2.48578704e+02 | -7.71211987e+01 2.17440998e+02 -2.48578704e+02 6 2.18977325e+02 -2.32322379e+02 3.53095892e+02 | 2.18977325e+02 -2.32322379e+02 3.53095892e+02 7 -1.83999249e+02 1.02853726e+02 1.11946684e+02 | -1.83999249e+02 1.02853726e+02 1.11946684e+02 8 4.21431225e+01 -8.79723452e+01 -2.16463872e+02 | 4.21431225e+01 -8.79723452e+01 -2.16463872e+02 9 -7.71211987e+01 2.17440998e+02 -2.48578704e+02 | -7.71211987e+01 2.17440998e+02 -2.48578704e+02 10 2.18977325e+02 -2.32322379e+02 3.53095892e+02 | 2.18977325e+02 -2.32322379e+02 3.53095892e+02 11 -1.83999249e+02 1.02853726e+02 1.11946684e+02 | -1.83999249e+02 1.02853726e+02 1.11946684e+02 12 4.21431225e+01 -8.79723452e+01 -2.16463872e+02 | 4.21431225e+01 -8.79723452e+01 -2.16463872e+02 13 -7.71211987e+01 2.17440998e+02 -2.48578704e+02 | -7.71211987e+01 2.17440998e+02 -2.48578704e+02 14 2.18977325e+02 -2.32322379e+02 3.53095892e+02 | 2.18977325e+02 -2.32322379e+02 3.53095892e+02 15 -1.83999249e+02 1.02853726e+02 1.11946684e+02 | -1.83999249e+02 1.02853726e+02 1.11946684e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFT (Configuration in file "config-Al-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1697.9669767696844 2^p V(r_1,...,r_N) = 1697.9669767696948 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.84491831e+01 -2.63595453e+02 -9.12164244e+01 | 9.84491831e+01 -2.63595453e+02 -9.12164244e+01 1 5.61508489e+02 1.49562150e+03 1.69383228e+03 | 5.61508489e+02 1.49562150e+03 1.69383228e+03 2 3.30589611e+02 -1.94224694e+03 -1.11308199e+03 | 3.30589611e+02 -1.94224694e+03 -1.11308199e+03 3 -9.90547283e+02 7.10220893e+02 -4.89533865e+02 | -9.90547283e+02 7.10220893e+02 -4.89533865e+02 4 9.84491831e+01 -2.63595453e+02 -9.12164244e+01 | 9.84491831e+01 -2.63595453e+02 -9.12164244e+01 5 5.61508489e+02 1.49562150e+03 1.69383228e+03 | 5.61508489e+02 1.49562150e+03 1.69383228e+03 6 3.30589611e+02 -1.94224694e+03 -1.11308199e+03 | 3.30589611e+02 -1.94224694e+03 -1.11308199e+03 7 -9.90547283e+02 7.10220893e+02 -4.89533865e+02 | -9.90547283e+02 7.10220893e+02 -4.89533865e+02 8 9.84491831e+01 -2.63595453e+02 -9.12164244e+01 | 9.84491831e+01 -2.63595453e+02 -9.12164244e+01 9 5.61508489e+02 1.49562150e+03 1.69383228e+03 | 5.61508489e+02 1.49562150e+03 1.69383228e+03 10 3.30589611e+02 -1.94224694e+03 -1.11308199e+03 | 3.30589611e+02 -1.94224694e+03 -1.11308199e+03 11 -9.90547283e+02 7.10220893e+02 -4.89533865e+02 | -9.90547283e+02 7.10220893e+02 -4.89533865e+02 12 9.84491831e+01 -2.63595453e+02 -9.12164244e+01 | 9.84491831e+01 -2.63595453e+02 -9.12164244e+01 13 5.61508489e+02 1.49562150e+03 1.69383228e+03 | 5.61508489e+02 1.49562150e+03 1.69383228e+03 14 3.30589611e+02 -1.94224694e+03 -1.11308199e+03 | 3.30589611e+02 -1.94224694e+03 -1.11308199e+03 15 -9.90547283e+02 7.10220893e+02 -4.89533865e+02 | -9.90547283e+02 7.10220893e+02 -4.89533865e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFF (Configuration in file "config-Al-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2529.6288965263675 2^p V(r_1,...,r_N) = 2529.6288965263684 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.77947373e+03 -5.72872537e+02 -2.44600210e+03 | -2.77947373e+03 -5.72872537e+02 -2.44600210e+03 1 1.04999133e+03 3.99792639e+03 -2.90293499e+03 | 1.04999133e+03 3.99792639e+03 -2.90293499e+03 2 2.62806044e+03 -4.67373951e+03 4.33902703e+03 | 2.62806044e+03 -4.67373951e+03 4.33902703e+03 3 -8.98578039e+02 1.24868565e+03 1.00991006e+03 | -8.98578039e+02 1.24868565e+03 1.00991006e+03 4 -2.77947373e+03 -5.72872537e+02 -2.44600210e+03 | -2.77947373e+03 -5.72872537e+02 -2.44600210e+03 5 1.04999133e+03 3.99792639e+03 -2.90293499e+03 | 1.04999133e+03 3.99792639e+03 -2.90293499e+03 6 2.62806044e+03 -4.67373951e+03 4.33902703e+03 | 2.62806044e+03 -4.67373951e+03 4.33902703e+03 7 -8.98578039e+02 1.24868565e+03 1.00991006e+03 | -8.98578039e+02 1.24868565e+03 1.00991006e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTT (Configuration in file "config-Al-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3595.6842280344463 2^p V(r_1,...,r_N) = 3595.684228034448 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.65438325e+02 -8.55304067e+01 6.06974323e+01 | -2.65438325e+02 -8.55304067e+01 6.06974323e+01 1 2.50661756e+03 -1.62643590e+03 4.72077086e+03 | 2.50661756e+03 -1.62643590e+03 4.72077086e+03 2 6.76921044e+02 2.31012054e+03 -2.07601645e+03 | 6.76921044e+02 2.31012054e+03 -2.07601645e+03 3 -2.91810028e+03 -5.98154236e+02 -2.70545185e+03 | -2.91810028e+03 -5.98154236e+02 -2.70545185e+03 4 -2.65438325e+02 -8.55304067e+01 6.06974323e+01 | -2.65438325e+02 -8.55304067e+01 6.06974323e+01 5 2.50661756e+03 -1.62643590e+03 4.72077086e+03 | 2.50661756e+03 -1.62643590e+03 4.72077086e+03 6 6.76921044e+02 2.31012054e+03 -2.07601645e+03 | 6.76921044e+02 2.31012054e+03 -2.07601645e+03 7 -2.91810028e+03 -5.98154236e+02 -2.70545185e+03 | -2.91810028e+03 -5.98154236e+02 -2.70545185e+03 8 -2.65438325e+02 -8.55304067e+01 6.06974323e+01 | -2.65438325e+02 -8.55304067e+01 6.06974323e+01 9 2.50661756e+03 -1.62643590e+03 4.72077086e+03 | 2.50661756e+03 -1.62643590e+03 4.72077086e+03 10 6.76921044e+02 2.31012054e+03 -2.07601645e+03 | 6.76921044e+02 2.31012054e+03 -2.07601645e+03 11 -2.91810028e+03 -5.98154236e+02 -2.70545185e+03 | -2.91810028e+03 -5.98154236e+02 -2.70545185e+03 12 -2.65438325e+02 -8.55304067e+01 6.06974323e+01 | -2.65438325e+02 -8.55304067e+01 6.06974323e+01 13 2.50661756e+03 -1.62643590e+03 4.72077086e+03 | 2.50661756e+03 -1.62643590e+03 4.72077086e+03 14 6.76921044e+02 2.31012054e+03 -2.07601645e+03 | 6.76921044e+02 2.31012054e+03 -2.07601645e+03 15 -2.91810028e+03 -5.98154236e+02 -2.70545185e+03 | -2.91810028e+03 -5.98154236e+02 -2.70545185e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTF (Configuration in file "config-Al-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1137.4501626481929 2^p V(r_1,...,r_N) = 1137.4501626481936 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.18177350e+02 -1.90909576e+03 -1.58547436e+03 | -3.18177350e+02 -1.90909576e+03 -1.58547436e+03 1 1.33662114e+03 5.86163401e+02 -1.16163584e+03 | 1.33662114e+03 5.86163401e+02 -1.16163584e+03 2 2.53866659e+02 -2.42972918e+02 3.05664383e+02 | 2.53866659e+02 -2.42972918e+02 3.05664383e+02 3 -1.27231044e+03 1.56590527e+03 2.44144582e+03 | -1.27231044e+03 1.56590527e+03 2.44144582e+03 4 -3.18177350e+02 -1.90909576e+03 -1.58547436e+03 | -3.18177350e+02 -1.90909576e+03 -1.58547436e+03 5 1.33662114e+03 5.86163401e+02 -1.16163584e+03 | 1.33662114e+03 5.86163401e+02 -1.16163584e+03 6 2.53866659e+02 -2.42972918e+02 3.05664383e+02 | 2.53866659e+02 -2.42972918e+02 3.05664383e+02 7 -1.27231044e+03 1.56590527e+03 2.44144582e+03 | -1.27231044e+03 1.56590527e+03 2.44144582e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FFT (Configuration in file "config-Al-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 193.29243340539506 2^p V(r_1,...,r_N) = 193.29243340539483 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.13035023e+02 -3.54680583e+02 3.18384998e+02 | -1.13035023e+02 -3.54680583e+02 3.18384998e+02 1 1.43104298e+02 2.52539112e+02 -2.63013461e+02 | 1.43104298e+02 2.52539112e+02 -2.63013461e+02 2 1.42234117e+02 -2.53887674e+02 1.19287731e+02 | 1.42234117e+02 -2.53887674e+02 1.19287731e+02 3 -1.72303392e+02 3.56029145e+02 -1.74659268e+02 | -1.72303392e+02 3.56029145e+02 -1.74659268e+02 4 -1.13035023e+02 -3.54680583e+02 3.18384998e+02 | -1.13035023e+02 -3.54680583e+02 3.18384998e+02 5 1.43104298e+02 2.52539112e+02 -2.63013461e+02 | 1.43104298e+02 2.52539112e+02 -2.63013461e+02 6 1.42234117e+02 -2.53887674e+02 1.19287731e+02 | 1.42234117e+02 -2.53887674e+02 1.19287731e+02 7 -1.72303392e+02 3.56029145e+02 -1.74659268e+02 | -1.72303392e+02 3.56029145e+02 -1.74659268e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Am, PBC = TTT (Configuration in file "config-Am-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 61771.48111976988 2^p V(r_1,...,r_N) = 61771.48111977859 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.75678323e+03 4.49599959e+03 1.25759616e+04 | -5.75678323e+03 4.49599959e+03 1.25759616e+04 1 7.46140182e+02 1.86032811e+03 1.35692918e+03 | 7.46140182e+02 1.86032811e+03 1.35692918e+03 2 1.06649679e+04 -1.12877438e+03 -6.17539564e+03 | 1.06649679e+04 -1.12877438e+03 -6.17539564e+03 3 -5.65432486e+03 -5.22755332e+03 -7.75749511e+03 | -5.65432486e+03 -5.22755332e+03 -7.75749511e+03 4 -5.75678323e+03 4.49599959e+03 1.25759616e+04 | -5.75678323e+03 4.49599959e+03 1.25759616e+04 5 7.46140182e+02 1.86032811e+03 1.35692918e+03 | 7.46140182e+02 1.86032811e+03 1.35692918e+03 6 1.06649679e+04 -1.12877438e+03 -6.17539564e+03 | 1.06649679e+04 -1.12877438e+03 -6.17539564e+03 7 -5.65432486e+03 -5.22755332e+03 -7.75749511e+03 | -5.65432486e+03 -5.22755332e+03 -7.75749511e+03 8 -5.75678323e+03 4.49599959e+03 1.25759616e+04 | -5.75678323e+03 4.49599959e+03 1.25759616e+04 9 7.46140182e+02 1.86032811e+03 1.35692918e+03 | 7.46140182e+02 1.86032811e+03 1.35692918e+03 10 1.06649679e+04 -1.12877438e+03 -6.17539564e+03 | 1.06649679e+04 -1.12877438e+03 -6.17539564e+03 11 -5.65432486e+03 -5.22755332e+03 -7.75749511e+03 | -5.65432486e+03 -5.22755332e+03 -7.75749511e+03 12 -5.75678323e+03 4.49599959e+03 1.25759616e+04 | -5.75678323e+03 4.49599959e+03 1.25759616e+04 13 7.46140182e+02 1.86032811e+03 1.35692918e+03 | 7.46140182e+02 1.86032811e+03 1.35692918e+03 14 1.06649679e+04 -1.12877438e+03 -6.17539564e+03 | 1.06649679e+04 -1.12877438e+03 -6.17539564e+03 15 -5.65432486e+03 -5.22755332e+03 -7.75749511e+03 | -5.65432486e+03 -5.22755332e+03 -7.75749511e+03 16 -5.75678323e+03 4.49599959e+03 1.25759616e+04 | -5.75678323e+03 4.49599959e+03 1.25759616e+04 17 7.46140182e+02 1.86032811e+03 1.35692918e+03 | 7.46140182e+02 1.86032811e+03 1.35692918e+03 18 1.06649679e+04 -1.12877438e+03 -6.17539564e+03 | 1.06649679e+04 -1.12877438e+03 -6.17539564e+03 19 -5.65432486e+03 -5.22755332e+03 -7.75749511e+03 | -5.65432486e+03 -5.22755332e+03 -7.75749511e+03 20 -5.75678323e+03 4.49599959e+03 1.25759616e+04 | -5.75678323e+03 4.49599959e+03 1.25759616e+04 21 7.46140182e+02 1.86032811e+03 1.35692918e+03 | 7.46140182e+02 1.86032811e+03 1.35692918e+03 22 1.06649679e+04 -1.12877438e+03 -6.17539564e+03 | 1.06649679e+04 -1.12877438e+03 -6.17539564e+03 23 -5.65432486e+03 -5.22755332e+03 -7.75749511e+03 | -5.65432486e+03 -5.22755332e+03 -7.75749511e+03 24 -5.75678323e+03 4.49599959e+03 1.25759616e+04 | -5.75678323e+03 4.49599959e+03 1.25759616e+04 25 7.46140182e+02 1.86032811e+03 1.35692918e+03 | 7.46140182e+02 1.86032811e+03 1.35692918e+03 26 1.06649679e+04 -1.12877438e+03 -6.17539564e+03 | 1.06649679e+04 -1.12877438e+03 -6.17539564e+03 27 -5.65432486e+03 -5.22755332e+03 -7.75749511e+03 | -5.65432486e+03 -5.22755332e+03 -7.75749511e+03 28 -5.75678323e+03 4.49599959e+03 1.25759616e+04 | -5.75678323e+03 4.49599959e+03 1.25759616e+04 29 7.46140182e+02 1.86032811e+03 1.35692918e+03 | 7.46140182e+02 1.86032811e+03 1.35692918e+03 30 1.06649679e+04 -1.12877438e+03 -6.17539564e+03 | 1.06649679e+04 -1.12877438e+03 -6.17539564e+03 31 -5.65432486e+03 -5.22755332e+03 -7.75749511e+03 | -5.65432486e+03 -5.22755332e+03 -7.75749511e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Am, PBC = TTF (Configuration in file "config-Am-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 43948.02171631614 2^p V(r_1,...,r_N) = 43948.021716316514 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.32942008e+03 5.99229158e+03 -1.89553330e+04 | -4.32942008e+03 5.99229158e+03 -1.89553330e+04 1 -1.01156704e+04 -1.03277642e+02 -1.21657161e+04 | -1.01156704e+04 -1.03277642e+02 -1.21657161e+04 2 1.83494571e+04 1.04278496e+04 1.37706120e+04 | 1.83494571e+04 1.04278496e+04 1.37706120e+04 3 -3.90436661e+03 -1.63168635e+04 1.73504371e+04 | -3.90436661e+03 -1.63168635e+04 1.73504371e+04 4 -4.32942008e+03 5.99229158e+03 -1.89553330e+04 | -4.32942008e+03 5.99229158e+03 -1.89553330e+04 5 -1.01156704e+04 -1.03277642e+02 -1.21657161e+04 | -1.01156704e+04 -1.03277642e+02 -1.21657161e+04 6 1.83494571e+04 1.04278496e+04 1.37706120e+04 | 1.83494571e+04 1.04278496e+04 1.37706120e+04 7 -3.90436661e+03 -1.63168635e+04 1.73504371e+04 | -3.90436661e+03 -1.63168635e+04 1.73504371e+04 8 -4.32942008e+03 5.99229158e+03 -1.89553330e+04 | -4.32942008e+03 5.99229158e+03 -1.89553330e+04 9 -1.01156704e+04 -1.03277642e+02 -1.21657161e+04 | -1.01156704e+04 -1.03277642e+02 -1.21657161e+04 10 1.83494571e+04 1.04278496e+04 1.37706120e+04 | 1.83494571e+04 1.04278496e+04 1.37706120e+04 11 -3.90436661e+03 -1.63168635e+04 1.73504371e+04 | -3.90436661e+03 -1.63168635e+04 1.73504371e+04 12 -4.32942008e+03 5.99229158e+03 -1.89553330e+04 | -4.32942008e+03 5.99229158e+03 -1.89553330e+04 13 -1.01156704e+04 -1.03277642e+02 -1.21657161e+04 | -1.01156704e+04 -1.03277642e+02 -1.21657161e+04 14 1.83494571e+04 1.04278496e+04 1.37706120e+04 | 1.83494571e+04 1.04278496e+04 1.37706120e+04 15 -3.90436661e+03 -1.63168635e+04 1.73504371e+04 | -3.90436661e+03 -1.63168635e+04 1.73504371e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Am, PBC = TFT (Configuration in file "config-Am-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 59074.635207106454 2^p V(r_1,...,r_N) = 59074.6352071073 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.62069395e+04 -8.25257805e+03 3.53171317e+04 | -3.62069395e+04 -8.25257805e+03 3.53171317e+04 1 5.05373015e+02 7.55143503e+03 -2.98938397e+03 | 5.05373015e+02 7.55143503e+03 -2.98938397e+03 2 4.72073448e+04 -1.87042980e+04 -3.51218760e+04 | 4.72073448e+04 -1.87042980e+04 -3.51218760e+04 3 -1.15057783e+04 1.94054410e+04 2.79412834e+03 | -1.15057783e+04 1.94054410e+04 2.79412834e+03 4 -3.62069395e+04 -8.25257805e+03 3.53171317e+04 | -3.62069395e+04 -8.25257805e+03 3.53171317e+04 5 5.05373015e+02 7.55143503e+03 -2.98938397e+03 | 5.05373015e+02 7.55143503e+03 -2.98938397e+03 6 4.72073448e+04 -1.87042980e+04 -3.51218760e+04 | 4.72073448e+04 -1.87042980e+04 -3.51218760e+04 7 -1.15057783e+04 1.94054410e+04 2.79412834e+03 | -1.15057783e+04 1.94054410e+04 2.79412834e+03 8 -3.62069395e+04 -8.25257805e+03 3.53171317e+04 | -3.62069395e+04 -8.25257805e+03 3.53171317e+04 9 5.05373015e+02 7.55143503e+03 -2.98938397e+03 | 5.05373015e+02 7.55143503e+03 -2.98938397e+03 10 4.72073448e+04 -1.87042980e+04 -3.51218760e+04 | 4.72073448e+04 -1.87042980e+04 -3.51218760e+04 11 -1.15057783e+04 1.94054410e+04 2.79412834e+03 | -1.15057783e+04 1.94054410e+04 2.79412834e+03 12 -3.62069395e+04 -8.25257805e+03 3.53171317e+04 | -3.62069395e+04 -8.25257805e+03 3.53171317e+04 13 5.05373015e+02 7.55143503e+03 -2.98938397e+03 | 5.05373015e+02 7.55143503e+03 -2.98938397e+03 14 4.72073448e+04 -1.87042980e+04 -3.51218760e+04 | 4.72073448e+04 -1.87042980e+04 -3.51218760e+04 15 -1.15057783e+04 1.94054410e+04 2.79412834e+03 | -1.15057783e+04 1.94054410e+04 2.79412834e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Am, PBC = TFF (Configuration in file "config-Am-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6993.729423428934 2^p V(r_1,...,r_N) = 6993.729423428941 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.84331013e+03 -2.02353640e+03 -3.45429801e+03 | -1.84331013e+03 -2.02353640e+03 -3.45429801e+03 1 1.30754533e+03 3.93194812e+03 -7.44338653e+03 | 1.30754533e+03 3.93194812e+03 -7.44338653e+03 2 3.21467000e+03 -5.61261666e+03 5.45565413e+03 | 3.21467000e+03 -5.61261666e+03 5.45565413e+03 3 -2.67890520e+03 3.70420494e+03 5.44203040e+03 | -2.67890520e+03 3.70420494e+03 5.44203040e+03 4 -1.84331013e+03 -2.02353640e+03 -3.45429801e+03 | -1.84331013e+03 -2.02353640e+03 -3.45429801e+03 5 1.30754533e+03 3.93194812e+03 -7.44338653e+03 | 1.30754533e+03 3.93194812e+03 -7.44338653e+03 6 3.21467000e+03 -5.61261666e+03 5.45565413e+03 | 3.21467000e+03 -5.61261666e+03 5.45565413e+03 7 -2.67890520e+03 3.70420494e+03 5.44203040e+03 | -2.67890520e+03 3.70420494e+03 5.44203040e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Am, PBC = FTT (Configuration in file "config-Am-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 88893.60987077876 2^p V(r_1,...,r_N) = 88893.60987077888 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.00619979e+03 -1.01437549e+04 -1.31591351e+04 | -7.00619979e+03 -1.01437549e+04 -1.31591351e+04 1 1.42864437e+04 7.36213497e+04 7.06413502e+04 | 1.42864437e+04 7.36213497e+04 7.06413502e+04 2 1.52086184e+04 -8.64393818e+04 -6.21474135e+04 | 1.52086184e+04 -8.64393818e+04 -6.21474135e+04 3 -2.24888623e+04 2.29617871e+04 4.66519852e+03 | -2.24888623e+04 2.29617871e+04 4.66519852e+03 4 -7.00619979e+03 -1.01437549e+04 -1.31591351e+04 | -7.00619979e+03 -1.01437549e+04 -1.31591351e+04 5 1.42864437e+04 7.36213497e+04 7.06413502e+04 | 1.42864437e+04 7.36213497e+04 7.06413502e+04 6 1.52086184e+04 -8.64393818e+04 -6.21474135e+04 | 1.52086184e+04 -8.64393818e+04 -6.21474135e+04 7 -2.24888623e+04 2.29617871e+04 4.66519852e+03 | -2.24888623e+04 2.29617871e+04 4.66519852e+03 8 -7.00619979e+03 -1.01437549e+04 -1.31591351e+04 | -7.00619979e+03 -1.01437549e+04 -1.31591351e+04 9 1.42864437e+04 7.36213497e+04 7.06413502e+04 | 1.42864437e+04 7.36213497e+04 7.06413502e+04 10 1.52086184e+04 -8.64393818e+04 -6.21474135e+04 | 1.52086184e+04 -8.64393818e+04 -6.21474135e+04 11 -2.24888623e+04 2.29617871e+04 4.66519852e+03 | -2.24888623e+04 2.29617871e+04 4.66519852e+03 12 -7.00619979e+03 -1.01437549e+04 -1.31591351e+04 | -7.00619979e+03 -1.01437549e+04 -1.31591351e+04 13 1.42864437e+04 7.36213497e+04 7.06413502e+04 | 1.42864437e+04 7.36213497e+04 7.06413502e+04 14 1.52086184e+04 -8.64393818e+04 -6.21474135e+04 | 1.52086184e+04 -8.64393818e+04 -6.21474135e+04 15 -2.24888623e+04 2.29617871e+04 4.66519852e+03 | -2.24888623e+04 2.29617871e+04 4.66519852e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Am, PBC = FTF (Configuration in file "config-Am-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 12967.96605264607 2^p V(r_1,...,r_N) = 12967.966052646072 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.25500198e+04 -2.17718898e+03 -1.31851778e+04 | -1.25500198e+04 -2.17718898e+03 -1.31851778e+04 1 3.02325747e+03 -3.20119423e+03 -5.12244797e+03 | 3.02325747e+03 -3.20119423e+03 -5.12244797e+03 2 1.94493498e+04 -4.72059827e+03 1.27929451e+04 | 1.94493498e+04 -4.72059827e+03 1.27929451e+04 3 -9.92258755e+03 1.00989815e+04 5.51468067e+03 | -9.92258755e+03 1.00989815e+04 5.51468067e+03 4 -1.25500198e+04 -2.17718898e+03 -1.31851778e+04 | -1.25500198e+04 -2.17718898e+03 -1.31851778e+04 5 3.02325747e+03 -3.20119423e+03 -5.12244797e+03 | 3.02325747e+03 -3.20119423e+03 -5.12244797e+03 6 1.94493498e+04 -4.72059827e+03 1.27929451e+04 | 1.94493498e+04 -4.72059827e+03 1.27929451e+04 7 -9.92258755e+03 1.00989815e+04 5.51468067e+03 | -9.92258755e+03 1.00989815e+04 5.51468067e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Am, PBC = FFT (Configuration in file "config-Am-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5440.060310922162 2^p V(r_1,...,r_N) = 5440.060310922172 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.09117088e+03 -2.24103189e+03 -2.58512380e+03 | -5.09117088e+03 -2.24103189e+03 -2.58512380e+03 1 2.68466569e+03 1.86339147e+03 -2.02425459e+03 | 2.68466569e+03 1.86339147e+03 -2.02425459e+03 2 5.48310053e+03 -3.09807612e+03 2.53906550e+03 | 5.48310053e+03 -3.09807612e+03 2.53906550e+03 3 -3.07659534e+03 3.47571654e+03 2.07031289e+03 | -3.07659534e+03 3.47571654e+03 2.07031289e+03 4 -5.09117088e+03 -2.24103189e+03 -2.58512380e+03 | -5.09117088e+03 -2.24103189e+03 -2.58512380e+03 5 2.68466569e+03 1.86339147e+03 -2.02425459e+03 | 2.68466569e+03 1.86339147e+03 -2.02425459e+03 6 5.48310053e+03 -3.09807612e+03 2.53906550e+03 | 5.48310053e+03 -3.09807612e+03 2.53906550e+03 7 -3.07659534e+03 3.47571654e+03 2.07031289e+03 | -3.07659534e+03 3.47571654e+03 2.07031289e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ar, PBC = TTT (Configuration in file "config-Ar-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 214.18376103969328 2^p V(r_1,...,r_N) = 214.18376103969987 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.41523828e+01 -9.66714050e+01 4.48363968e+00 | -7.41523828e+01 -9.66714050e+01 4.48363968e+00 1 6.31038309e+01 9.74051327e+01 -7.75996349e+00 | 6.31038309e+01 9.74051327e+01 -7.75996349e+00 2 2.66047691e+01 -3.46461941e+01 3.09644379e+01 | 2.66047691e+01 -3.46461941e+01 3.09644379e+01 3 -1.55562173e+01 3.39124664e+01 -2.76881141e+01 | -1.55562173e+01 3.39124664e+01 -2.76881141e+01 4 -7.41523828e+01 -9.66714050e+01 4.48363968e+00 | -7.41523828e+01 -9.66714050e+01 4.48363968e+00 5 6.31038309e+01 9.74051327e+01 -7.75996349e+00 | 6.31038309e+01 9.74051327e+01 -7.75996349e+00 6 2.66047691e+01 -3.46461941e+01 3.09644379e+01 | 2.66047691e+01 -3.46461941e+01 3.09644379e+01 7 -1.55562173e+01 3.39124664e+01 -2.76881141e+01 | -1.55562173e+01 3.39124664e+01 -2.76881141e+01 8 -7.41523828e+01 -9.66714050e+01 4.48363968e+00 | -7.41523828e+01 -9.66714050e+01 4.48363968e+00 9 6.31038309e+01 9.74051327e+01 -7.75996349e+00 | 6.31038309e+01 9.74051327e+01 -7.75996349e+00 10 2.66047691e+01 -3.46461941e+01 3.09644379e+01 | 2.66047691e+01 -3.46461941e+01 3.09644379e+01 11 -1.55562173e+01 3.39124664e+01 -2.76881141e+01 | -1.55562173e+01 3.39124664e+01 -2.76881141e+01 12 -7.41523828e+01 -9.66714050e+01 4.48363968e+00 | -7.41523828e+01 -9.66714050e+01 4.48363968e+00 13 6.31038309e+01 9.74051327e+01 -7.75996349e+00 | 6.31038309e+01 9.74051327e+01 -7.75996349e+00 14 2.66047691e+01 -3.46461941e+01 3.09644379e+01 | 2.66047691e+01 -3.46461941e+01 3.09644379e+01 15 -1.55562173e+01 3.39124664e+01 -2.76881141e+01 | -1.55562173e+01 3.39124664e+01 -2.76881141e+01 16 -7.41523828e+01 -9.66714050e+01 4.48363968e+00 | -7.41523828e+01 -9.66714050e+01 4.48363968e+00 17 6.31038309e+01 9.74051327e+01 -7.75996349e+00 | 6.31038309e+01 9.74051327e+01 -7.75996349e+00 18 2.66047691e+01 -3.46461941e+01 3.09644379e+01 | 2.66047691e+01 -3.46461941e+01 3.09644379e+01 19 -1.55562173e+01 3.39124664e+01 -2.76881141e+01 | -1.55562173e+01 3.39124664e+01 -2.76881141e+01 20 -7.41523828e+01 -9.66714050e+01 4.48363968e+00 | -7.41523828e+01 -9.66714050e+01 4.48363968e+00 21 6.31038309e+01 9.74051327e+01 -7.75996349e+00 | 6.31038309e+01 9.74051327e+01 -7.75996349e+00 22 2.66047691e+01 -3.46461941e+01 3.09644379e+01 | 2.66047691e+01 -3.46461941e+01 3.09644379e+01 23 -1.55562173e+01 3.39124664e+01 -2.76881141e+01 | -1.55562173e+01 3.39124664e+01 -2.76881141e+01 24 -7.41523828e+01 -9.66714050e+01 4.48363968e+00 | -7.41523828e+01 -9.66714050e+01 4.48363968e+00 25 6.31038309e+01 9.74051327e+01 -7.75996349e+00 | 6.31038309e+01 9.74051327e+01 -7.75996349e+00 26 2.66047691e+01 -3.46461941e+01 3.09644379e+01 | 2.66047691e+01 -3.46461941e+01 3.09644379e+01 27 -1.55562173e+01 3.39124664e+01 -2.76881141e+01 | -1.55562173e+01 3.39124664e+01 -2.76881141e+01 28 -7.41523828e+01 -9.66714050e+01 4.48363968e+00 | -7.41523828e+01 -9.66714050e+01 4.48363968e+00 29 6.31038309e+01 9.74051327e+01 -7.75996349e+00 | 6.31038309e+01 9.74051327e+01 -7.75996349e+00 30 2.66047691e+01 -3.46461941e+01 3.09644379e+01 | 2.66047691e+01 -3.46461941e+01 3.09644379e+01 31 -1.55562173e+01 3.39124664e+01 -2.76881141e+01 | -1.55562173e+01 3.39124664e+01 -2.76881141e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ar, PBC = TTF (Configuration in file "config-Ar-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 126.29256232969642 2^p V(r_1,...,r_N) = 126.2925623296972 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.77552242e+01 8.72552907e+01 -6.21579673e+01 | 7.77552242e+01 8.72552907e+01 -6.21579673e+01 1 -1.17342292e+02 -9.47337083e+01 -7.49221363e+01 | -1.17342292e+02 -9.47337083e+01 -7.49221363e+01 2 -3.24163881e+01 3.46847307e+01 5.10924623e+01 | -3.24163881e+01 3.46847307e+01 5.10924623e+01 3 7.20034561e+01 -2.72063131e+01 8.59876414e+01 | 7.20034561e+01 -2.72063131e+01 8.59876414e+01 4 7.77552242e+01 8.72552907e+01 -6.21579673e+01 | 7.77552242e+01 8.72552907e+01 -6.21579673e+01 5 -1.17342292e+02 -9.47337083e+01 -7.49221363e+01 | -1.17342292e+02 -9.47337083e+01 -7.49221363e+01 6 -3.24163881e+01 3.46847307e+01 5.10924623e+01 | -3.24163881e+01 3.46847307e+01 5.10924623e+01 7 7.20034561e+01 -2.72063131e+01 8.59876414e+01 | 7.20034561e+01 -2.72063131e+01 8.59876414e+01 8 7.77552242e+01 8.72552907e+01 -6.21579673e+01 | 7.77552242e+01 8.72552907e+01 -6.21579673e+01 9 -1.17342292e+02 -9.47337083e+01 -7.49221363e+01 | -1.17342292e+02 -9.47337083e+01 -7.49221363e+01 10 -3.24163881e+01 3.46847307e+01 5.10924623e+01 | -3.24163881e+01 3.46847307e+01 5.10924623e+01 11 7.20034561e+01 -2.72063131e+01 8.59876414e+01 | 7.20034561e+01 -2.72063131e+01 8.59876414e+01 12 7.77552242e+01 8.72552907e+01 -6.21579673e+01 | 7.77552242e+01 8.72552907e+01 -6.21579673e+01 13 -1.17342292e+02 -9.47337083e+01 -7.49221363e+01 | -1.17342292e+02 -9.47337083e+01 -7.49221363e+01 14 -3.24163881e+01 3.46847307e+01 5.10924623e+01 | -3.24163881e+01 3.46847307e+01 5.10924623e+01 15 7.20034561e+01 -2.72063131e+01 8.59876414e+01 | 7.20034561e+01 -2.72063131e+01 8.59876414e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ar, PBC = TFT (Configuration in file "config-Ar-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 167.6182494065099 2^p V(r_1,...,r_N) = 167.61824940651022 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.89913672e+01 -3.45417837e+01 3.00366124e+01 | -1.89913672e+01 -3.45417837e+01 3.00366124e+01 1 1.25159484e+02 9.31887557e+01 1.60946871e+02 | 1.25159484e+02 9.31887557e+01 1.60946871e+02 2 1.01290264e+02 -1.08535565e+02 -3.26308577e+00 | 1.01290264e+02 -1.08535565e+02 -3.26308577e+00 3 -2.07458380e+02 4.98885932e+01 -1.87720398e+02 | -2.07458380e+02 4.98885932e+01 -1.87720398e+02 4 -1.89913672e+01 -3.45417837e+01 3.00366124e+01 | -1.89913672e+01 -3.45417837e+01 3.00366124e+01 5 1.25159484e+02 9.31887557e+01 1.60946871e+02 | 1.25159484e+02 9.31887557e+01 1.60946871e+02 6 1.01290264e+02 -1.08535565e+02 -3.26308577e+00 | 1.01290264e+02 -1.08535565e+02 -3.26308577e+00 7 -2.07458380e+02 4.98885932e+01 -1.87720398e+02 | -2.07458380e+02 4.98885932e+01 -1.87720398e+02 8 -1.89913672e+01 -3.45417837e+01 3.00366124e+01 | -1.89913672e+01 -3.45417837e+01 3.00366124e+01 9 1.25159484e+02 9.31887557e+01 1.60946871e+02 | 1.25159484e+02 9.31887557e+01 1.60946871e+02 10 1.01290264e+02 -1.08535565e+02 -3.26308577e+00 | 1.01290264e+02 -1.08535565e+02 -3.26308577e+00 11 -2.07458380e+02 4.98885932e+01 -1.87720398e+02 | -2.07458380e+02 4.98885932e+01 -1.87720398e+02 12 -1.89913672e+01 -3.45417837e+01 3.00366124e+01 | -1.89913672e+01 -3.45417837e+01 3.00366124e+01 13 1.25159484e+02 9.31887557e+01 1.60946871e+02 | 1.25159484e+02 9.31887557e+01 1.60946871e+02 14 1.01290264e+02 -1.08535565e+02 -3.26308577e+00 | 1.01290264e+02 -1.08535565e+02 -3.26308577e+00 15 -2.07458380e+02 4.98885932e+01 -1.87720398e+02 | -2.07458380e+02 4.98885932e+01 -1.87720398e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ar, PBC = TFF (Configuration in file "config-Ar-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 49.051666339266355 2^p V(r_1,...,r_N) = 49.05166633926638 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.51839954e+00 -5.53441173e+01 -1.01962802e+02 | 3.51839954e+00 -5.53441173e+01 -1.01962802e+02 1 1.90293379e+01 2.97862979e+01 -2.66994493e+01 | 1.90293379e+01 2.97862979e+01 -2.66994493e+01 2 6.86917433e-01 -4.13858770e+01 2.46612052e+01 | 6.86917433e-01 -4.13858770e+01 2.46612052e+01 3 -2.32346548e+01 6.69436965e+01 1.04001046e+02 | -2.32346548e+01 6.69436965e+01 1.04001046e+02 4 3.51839954e+00 -5.53441173e+01 -1.01962802e+02 | 3.51839954e+00 -5.53441173e+01 -1.01962802e+02 5 1.90293379e+01 2.97862979e+01 -2.66994493e+01 | 1.90293379e+01 2.97862979e+01 -2.66994493e+01 6 6.86917433e-01 -4.13858770e+01 2.46612052e+01 | 6.86917433e-01 -4.13858770e+01 2.46612052e+01 7 -2.32346548e+01 6.69436965e+01 1.04001046e+02 | -2.32346548e+01 6.69436965e+01 1.04001046e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ar, PBC = FTT (Configuration in file "config-Ar-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 68.80363385163143 2^p V(r_1,...,r_N) = 68.80363385163137 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.09037755e+01 -1.45980714e+01 2.24699535e+01 | -2.09037755e+01 -1.45980714e+01 2.24699535e+01 1 2.86489126e+01 5.11841807e+00 2.26630847e+01 | 2.86489126e+01 5.11841807e+00 2.26630847e+01 2 4.99176639e+01 -3.80260172e+01 -2.20852221e+01 | 4.99176639e+01 -3.80260172e+01 -2.20852221e+01 3 -5.76628009e+01 4.75056705e+01 -2.30478161e+01 | -5.76628009e+01 4.75056705e+01 -2.30478161e+01 4 -2.09037755e+01 -1.45980714e+01 2.24699535e+01 | -2.09037755e+01 -1.45980714e+01 2.24699535e+01 5 2.86489126e+01 5.11841807e+00 2.26630847e+01 | 2.86489126e+01 5.11841807e+00 2.26630847e+01 6 4.99176639e+01 -3.80260172e+01 -2.20852221e+01 | 4.99176639e+01 -3.80260172e+01 -2.20852221e+01 7 -5.76628009e+01 4.75056705e+01 -2.30478161e+01 | -5.76628009e+01 4.75056705e+01 -2.30478161e+01 8 -2.09037755e+01 -1.45980714e+01 2.24699535e+01 | -2.09037755e+01 -1.45980714e+01 2.24699535e+01 9 2.86489126e+01 5.11841807e+00 2.26630847e+01 | 2.86489126e+01 5.11841807e+00 2.26630847e+01 10 4.99176639e+01 -3.80260172e+01 -2.20852221e+01 | 4.99176639e+01 -3.80260172e+01 -2.20852221e+01 11 -5.76628009e+01 4.75056705e+01 -2.30478161e+01 | -5.76628009e+01 4.75056705e+01 -2.30478161e+01 12 -2.09037755e+01 -1.45980714e+01 2.24699535e+01 | -2.09037755e+01 -1.45980714e+01 2.24699535e+01 13 2.86489126e+01 5.11841807e+00 2.26630847e+01 | 2.86489126e+01 5.11841807e+00 2.26630847e+01 14 4.99176639e+01 -3.80260172e+01 -2.20852221e+01 | 4.99176639e+01 -3.80260172e+01 -2.20852221e+01 15 -5.76628009e+01 4.75056705e+01 -2.30478161e+01 | -5.76628009e+01 4.75056705e+01 -2.30478161e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ar, PBC = FTF (Configuration in file "config-Ar-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 191.7546835593361 2^p V(r_1,...,r_N) = 191.75468355933597 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.55286692e+01 9.51982788e+00 -5.15830162e+01 | -4.55286692e+01 9.51982788e+00 -5.15830162e+01 1 1.19548159e+02 -2.00115637e+02 -2.03952965e+02 | 1.19548159e+02 -2.00115637e+02 -2.03952965e+02 2 3.99943210e+02 6.47182745e+02 2.61446636e+01 | 3.99943210e+02 6.47182745e+02 2.61446636e+01 3 -4.73962699e+02 -4.56586936e+02 2.29391318e+02 | -4.73962699e+02 -4.56586936e+02 2.29391318e+02 4 -4.55286692e+01 9.51982788e+00 -5.15830162e+01 | -4.55286692e+01 9.51982788e+00 -5.15830162e+01 5 1.19548159e+02 -2.00115637e+02 -2.03952965e+02 | 1.19548159e+02 -2.00115637e+02 -2.03952965e+02 6 3.99943210e+02 6.47182745e+02 2.61446636e+01 | 3.99943210e+02 6.47182745e+02 2.61446636e+01 7 -4.73962699e+02 -4.56586936e+02 2.29391318e+02 | -4.73962699e+02 -4.56586936e+02 2.29391318e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ar, PBC = FFT (Configuration in file "config-Ar-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 35.51290150504785 2^p V(r_1,...,r_N) = 35.512901505047864 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.19175271e+01 -1.43502962e+01 -4.08229433e+01 | -4.19175271e+01 -1.43502962e+01 -4.08229433e+01 1 1.13347274e+01 1.07172585e+01 -4.75932863e+00 | 1.13347274e+01 1.07172585e+01 -4.75932863e+00 2 7.66011405e+01 -6.62821438e+01 3.63732685e+01 | 7.66011405e+01 -6.62821438e+01 3.63732685e+01 3 -4.60183409e+01 6.99151815e+01 9.20900342e+00 | -4.60183409e+01 6.99151815e+01 9.20900342e+00 4 -4.19175271e+01 -1.43502962e+01 -4.08229433e+01 | -4.19175271e+01 -1.43502962e+01 -4.08229433e+01 5 1.13347274e+01 1.07172585e+01 -4.75932863e+00 | 1.13347274e+01 1.07172585e+01 -4.75932863e+00 6 7.66011405e+01 -6.62821438e+01 3.63732685e+01 | 7.66011405e+01 -6.62821438e+01 3.63732685e+01 7 -4.60183409e+01 6.99151815e+01 9.20900342e+00 | -4.60183409e+01 6.99151815e+01 9.20900342e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = As, PBC = TTT (Configuration in file "config-As-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 557.8639829818866 2^p V(r_1,...,r_N) = 557.8639829818765 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.44759640e+02 2.28663834e+02 -3.15662836e+02 | -1.44759640e+02 2.28663834e+02 -3.15662836e+02 1 -4.63221774e+02 -1.15782955e+02 -2.30117942e+02 | -4.63221774e+02 -1.15782955e+02 -2.30117942e+02 2 3.73272823e+02 1.42907657e+02 7.30311937e+01 | 3.73272823e+02 1.42907657e+02 7.30311937e+01 3 2.34708591e+02 -2.55788536e+02 4.72749584e+02 | 2.34708591e+02 -2.55788536e+02 4.72749584e+02 4 -1.44759640e+02 2.28663834e+02 -3.15662836e+02 | -1.44759640e+02 2.28663834e+02 -3.15662836e+02 5 -4.63221774e+02 -1.15782955e+02 -2.30117942e+02 | -4.63221774e+02 -1.15782955e+02 -2.30117942e+02 6 3.73272823e+02 1.42907657e+02 7.30311937e+01 | 3.73272823e+02 1.42907657e+02 7.30311937e+01 7 2.34708591e+02 -2.55788536e+02 4.72749584e+02 | 2.34708591e+02 -2.55788536e+02 4.72749584e+02 8 -1.44759640e+02 2.28663834e+02 -3.15662836e+02 | -1.44759640e+02 2.28663834e+02 -3.15662836e+02 9 -4.63221774e+02 -1.15782955e+02 -2.30117942e+02 | -4.63221774e+02 -1.15782955e+02 -2.30117942e+02 10 3.73272823e+02 1.42907657e+02 7.30311937e+01 | 3.73272823e+02 1.42907657e+02 7.30311937e+01 11 2.34708591e+02 -2.55788536e+02 4.72749584e+02 | 2.34708591e+02 -2.55788536e+02 4.72749584e+02 12 -1.44759640e+02 2.28663834e+02 -3.15662836e+02 | -1.44759640e+02 2.28663834e+02 -3.15662836e+02 13 -4.63221774e+02 -1.15782955e+02 -2.30117942e+02 | -4.63221774e+02 -1.15782955e+02 -2.30117942e+02 14 3.73272823e+02 1.42907657e+02 7.30311937e+01 | 3.73272823e+02 1.42907657e+02 7.30311937e+01 15 2.34708591e+02 -2.55788536e+02 4.72749584e+02 | 2.34708591e+02 -2.55788536e+02 4.72749584e+02 16 -1.44759640e+02 2.28663834e+02 -3.15662836e+02 | -1.44759640e+02 2.28663834e+02 -3.15662836e+02 17 -4.63221774e+02 -1.15782955e+02 -2.30117942e+02 | -4.63221774e+02 -1.15782955e+02 -2.30117942e+02 18 3.73272823e+02 1.42907657e+02 7.30311937e+01 | 3.73272823e+02 1.42907657e+02 7.30311937e+01 19 2.34708591e+02 -2.55788536e+02 4.72749584e+02 | 2.34708591e+02 -2.55788536e+02 4.72749584e+02 20 -1.44759640e+02 2.28663834e+02 -3.15662836e+02 | -1.44759640e+02 2.28663834e+02 -3.15662836e+02 21 -4.63221774e+02 -1.15782955e+02 -2.30117942e+02 | -4.63221774e+02 -1.15782955e+02 -2.30117942e+02 22 3.73272823e+02 1.42907657e+02 7.30311937e+01 | 3.73272823e+02 1.42907657e+02 7.30311937e+01 23 2.34708591e+02 -2.55788536e+02 4.72749584e+02 | 2.34708591e+02 -2.55788536e+02 4.72749584e+02 24 -1.44759640e+02 2.28663834e+02 -3.15662836e+02 | -1.44759640e+02 2.28663834e+02 -3.15662836e+02 25 -4.63221774e+02 -1.15782955e+02 -2.30117942e+02 | -4.63221774e+02 -1.15782955e+02 -2.30117942e+02 26 3.73272823e+02 1.42907657e+02 7.30311937e+01 | 3.73272823e+02 1.42907657e+02 7.30311937e+01 27 2.34708591e+02 -2.55788536e+02 4.72749584e+02 | 2.34708591e+02 -2.55788536e+02 4.72749584e+02 28 -1.44759640e+02 2.28663834e+02 -3.15662836e+02 | -1.44759640e+02 2.28663834e+02 -3.15662836e+02 29 -4.63221774e+02 -1.15782955e+02 -2.30117942e+02 | -4.63221774e+02 -1.15782955e+02 -2.30117942e+02 30 3.73272823e+02 1.42907657e+02 7.30311937e+01 | 3.73272823e+02 1.42907657e+02 7.30311937e+01 31 2.34708591e+02 -2.55788536e+02 4.72749584e+02 | 2.34708591e+02 -2.55788536e+02 4.72749584e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = As, PBC = TTF (Configuration in file "config-As-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 920.7072350444788 2^p V(r_1,...,r_N) = 920.7072350444781 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.08549207e+03 3.13312731e+02 -6.32907960e+02 | -1.08549207e+03 3.13312731e+02 -6.32907960e+02 1 5.59981166e+02 -2.56652984e+02 -1.81885982e+02 | 5.59981166e+02 -2.56652984e+02 -1.81885982e+02 2 2.18012469e+02 4.07456794e+02 6.08368364e+02 | 2.18012469e+02 4.07456794e+02 6.08368364e+02 3 3.07498437e+02 -4.64116541e+02 2.06425577e+02 | 3.07498437e+02 -4.64116541e+02 2.06425577e+02 4 -1.08549207e+03 3.13312731e+02 -6.32907960e+02 | -1.08549207e+03 3.13312731e+02 -6.32907960e+02 5 5.59981166e+02 -2.56652984e+02 -1.81885982e+02 | 5.59981166e+02 -2.56652984e+02 -1.81885982e+02 6 2.18012469e+02 4.07456794e+02 6.08368364e+02 | 2.18012469e+02 4.07456794e+02 6.08368364e+02 7 3.07498437e+02 -4.64116541e+02 2.06425577e+02 | 3.07498437e+02 -4.64116541e+02 2.06425577e+02 8 -1.08549207e+03 3.13312731e+02 -6.32907960e+02 | -1.08549207e+03 3.13312731e+02 -6.32907960e+02 9 5.59981166e+02 -2.56652984e+02 -1.81885982e+02 | 5.59981166e+02 -2.56652984e+02 -1.81885982e+02 10 2.18012469e+02 4.07456794e+02 6.08368364e+02 | 2.18012469e+02 4.07456794e+02 6.08368364e+02 11 3.07498437e+02 -4.64116541e+02 2.06425577e+02 | 3.07498437e+02 -4.64116541e+02 2.06425577e+02 12 -1.08549207e+03 3.13312731e+02 -6.32907960e+02 | -1.08549207e+03 3.13312731e+02 -6.32907960e+02 13 5.59981166e+02 -2.56652984e+02 -1.81885982e+02 | 5.59981166e+02 -2.56652984e+02 -1.81885982e+02 14 2.18012469e+02 4.07456794e+02 6.08368364e+02 | 2.18012469e+02 4.07456794e+02 6.08368364e+02 15 3.07498437e+02 -4.64116541e+02 2.06425577e+02 | 3.07498437e+02 -4.64116541e+02 2.06425577e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = As, PBC = TFT (Configuration in file "config-As-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1554.8913689684653 2^p V(r_1,...,r_N) = 1554.8913689684698 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.85785015e+02 -9.26268959e+02 -9.17824157e+00 | -7.85785015e+02 -9.26268959e+02 -9.17824157e+00 1 1.12555385e+03 1.30343370e+03 -8.79943839e+02 | 1.12555385e+03 1.30343370e+03 -8.79943839e+02 2 5.25306393e+02 -1.05507191e+03 5.02063085e+02 | 5.25306393e+02 -1.05507191e+03 5.02063085e+02 3 -8.65075226e+02 6.77907164e+02 3.87058995e+02 | -8.65075226e+02 6.77907164e+02 3.87058995e+02 4 -7.85785015e+02 -9.26268959e+02 -9.17824157e+00 | -7.85785015e+02 -9.26268959e+02 -9.17824157e+00 5 1.12555385e+03 1.30343370e+03 -8.79943839e+02 | 1.12555385e+03 1.30343370e+03 -8.79943839e+02 6 5.25306393e+02 -1.05507191e+03 5.02063085e+02 | 5.25306393e+02 -1.05507191e+03 5.02063085e+02 7 -8.65075226e+02 6.77907164e+02 3.87058995e+02 | -8.65075226e+02 6.77907164e+02 3.87058995e+02 8 -7.85785015e+02 -9.26268959e+02 -9.17824157e+00 | -7.85785015e+02 -9.26268959e+02 -9.17824157e+00 9 1.12555385e+03 1.30343370e+03 -8.79943839e+02 | 1.12555385e+03 1.30343370e+03 -8.79943839e+02 10 5.25306393e+02 -1.05507191e+03 5.02063085e+02 | 5.25306393e+02 -1.05507191e+03 5.02063085e+02 11 -8.65075226e+02 6.77907164e+02 3.87058995e+02 | -8.65075226e+02 6.77907164e+02 3.87058995e+02 12 -7.85785015e+02 -9.26268959e+02 -9.17824157e+00 | -7.85785015e+02 -9.26268959e+02 -9.17824157e+00 13 1.12555385e+03 1.30343370e+03 -8.79943839e+02 | 1.12555385e+03 1.30343370e+03 -8.79943839e+02 14 5.25306393e+02 -1.05507191e+03 5.02063085e+02 | 5.25306393e+02 -1.05507191e+03 5.02063085e+02 15 -8.65075226e+02 6.77907164e+02 3.87058995e+02 | -8.65075226e+02 6.77907164e+02 3.87058995e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = As, PBC = TFF (Configuration in file "config-As-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2012.1825879064038 2^p V(r_1,...,r_N) = 2012.1825879064058 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.04747041e+03 -1.46137732e+03 -4.81741973e+03 | -3.04747041e+03 -1.46137732e+03 -4.81741973e+03 1 1.68820240e+02 2.34879083e+02 -3.80109571e+02 | 1.68820240e+02 2.34879083e+02 -3.80109571e+02 2 3.94861565e+03 -1.28713250e+03 3.77665786e+03 | 3.94861565e+03 -1.28713250e+03 3.77665786e+03 3 -1.06996549e+03 2.51363074e+03 1.42087144e+03 | -1.06996549e+03 2.51363074e+03 1.42087144e+03 4 -3.04747041e+03 -1.46137732e+03 -4.81741973e+03 | -3.04747041e+03 -1.46137732e+03 -4.81741973e+03 5 1.68820240e+02 2.34879083e+02 -3.80109571e+02 | 1.68820240e+02 2.34879083e+02 -3.80109571e+02 6 3.94861565e+03 -1.28713250e+03 3.77665786e+03 | 3.94861565e+03 -1.28713250e+03 3.77665786e+03 7 -1.06996549e+03 2.51363074e+03 1.42087144e+03 | -1.06996549e+03 2.51363074e+03 1.42087144e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = As, PBC = FTT (Configuration in file "config-As-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3050.538169231269 2^p V(r_1,...,r_N) = 3050.5381692312812 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.19143464e+03 1.97564601e+03 -1.08014461e+03 | -2.19143464e+03 1.97564601e+03 -1.08014461e+03 1 1.71402256e+03 -1.90877981e+03 -4.59024206e+02 | 1.71402256e+03 -1.90877981e+03 -4.59024206e+02 2 2.14602500e+03 1.62728715e+03 1.02774201e+03 | 2.14602500e+03 1.62728715e+03 1.02774201e+03 3 -1.66861292e+03 -1.69415335e+03 5.11426804e+02 | -1.66861292e+03 -1.69415335e+03 5.11426804e+02 4 -2.19143464e+03 1.97564601e+03 -1.08014461e+03 | -2.19143464e+03 1.97564601e+03 -1.08014461e+03 5 1.71402256e+03 -1.90877981e+03 -4.59024206e+02 | 1.71402256e+03 -1.90877981e+03 -4.59024206e+02 6 2.14602500e+03 1.62728715e+03 1.02774201e+03 | 2.14602500e+03 1.62728715e+03 1.02774201e+03 7 -1.66861292e+03 -1.69415335e+03 5.11426804e+02 | -1.66861292e+03 -1.69415335e+03 5.11426804e+02 8 -2.19143464e+03 1.97564601e+03 -1.08014461e+03 | -2.19143464e+03 1.97564601e+03 -1.08014461e+03 9 1.71402256e+03 -1.90877981e+03 -4.59024206e+02 | 1.71402256e+03 -1.90877981e+03 -4.59024206e+02 10 2.14602500e+03 1.62728715e+03 1.02774201e+03 | 2.14602500e+03 1.62728715e+03 1.02774201e+03 11 -1.66861292e+03 -1.69415335e+03 5.11426804e+02 | -1.66861292e+03 -1.69415335e+03 5.11426804e+02 12 -2.19143464e+03 1.97564601e+03 -1.08014461e+03 | -2.19143464e+03 1.97564601e+03 -1.08014461e+03 13 1.71402256e+03 -1.90877981e+03 -4.59024206e+02 | 1.71402256e+03 -1.90877981e+03 -4.59024206e+02 14 2.14602500e+03 1.62728715e+03 1.02774201e+03 | 2.14602500e+03 1.62728715e+03 1.02774201e+03 15 -1.66861292e+03 -1.69415335e+03 5.11426804e+02 | -1.66861292e+03 -1.69415335e+03 5.11426804e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = As, PBC = FTF (Configuration in file "config-As-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 944.9589051073838 2^p V(r_1,...,r_N) = 944.9589051073821 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.92842152e+02 7.23246951e+00 -9.61808547e+02 | -8.92842152e+02 7.23246951e+00 -9.61808547e+02 1 2.48821600e+02 1.54041507e+02 -4.34917544e+02 | 2.48821600e+02 1.54041507e+02 -4.34917544e+02 2 2.04997462e+03 1.39257340e+03 6.19927910e+02 | 2.04997462e+03 1.39257340e+03 6.19927910e+02 3 -1.40595406e+03 -1.55384737e+03 7.76798181e+02 | -1.40595406e+03 -1.55384737e+03 7.76798181e+02 4 -8.92842152e+02 7.23246951e+00 -9.61808547e+02 | -8.92842152e+02 7.23246951e+00 -9.61808547e+02 5 2.48821600e+02 1.54041507e+02 -4.34917544e+02 | 2.48821600e+02 1.54041507e+02 -4.34917544e+02 6 2.04997462e+03 1.39257340e+03 6.19927910e+02 | 2.04997462e+03 1.39257340e+03 6.19927910e+02 7 -1.40595406e+03 -1.55384737e+03 7.76798181e+02 | -1.40595406e+03 -1.55384737e+03 7.76798181e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = As, PBC = FFT (Configuration in file "config-As-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 364.01648449929394 2^p V(r_1,...,r_N) = 364.01648449929417 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.49127600e+02 -4.92536095e+02 3.86768775e+02 | -2.49127600e+02 -4.92536095e+02 3.86768775e+02 1 2.95398718e+02 1.80852068e+02 1.72432580e+02 | 2.95398718e+02 1.80852068e+02 1.72432580e+02 2 6.19672112e+02 -4.65121216e+02 -8.10077824e+01 | 6.19672112e+02 -4.65121216e+02 -8.10077824e+01 3 -6.65943230e+02 7.76805244e+02 -4.78193573e+02 | -6.65943230e+02 7.76805244e+02 -4.78193573e+02 4 -2.49127600e+02 -4.92536095e+02 3.86768775e+02 | -2.49127600e+02 -4.92536095e+02 3.86768775e+02 5 2.95398718e+02 1.80852068e+02 1.72432580e+02 | 2.95398718e+02 1.80852068e+02 1.72432580e+02 6 6.19672112e+02 -4.65121216e+02 -8.10077824e+01 | 6.19672112e+02 -4.65121216e+02 -8.10077824e+01 7 -6.65943230e+02 7.76805244e+02 -4.78193573e+02 | -6.65943230e+02 7.76805244e+02 -4.78193573e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = At, PBC = TTT (Configuration in file "config-At-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 23423.867430189195 2^p V(r_1,...,r_N) = 23423.86743018966 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.63269649e+02 7.13405897e+02 -7.58045982e+02 | 9.63269649e+02 7.13405897e+02 -7.58045982e+02 1 -3.72747009e+03 -1.62272840e+03 -4.16798676e+03 | -3.72747009e+03 -1.62272840e+03 -4.16798676e+03 2 -3.57856484e+03 -1.42091528e+03 1.26524864e+03 | -3.57856484e+03 -1.42091528e+03 1.26524864e+03 3 6.34276527e+03 2.33023779e+03 3.66078410e+03 | 6.34276527e+03 2.33023779e+03 3.66078410e+03 4 9.63269649e+02 7.13405897e+02 -7.58045982e+02 | 9.63269649e+02 7.13405897e+02 -7.58045982e+02 5 -3.72747009e+03 -1.62272840e+03 -4.16798676e+03 | -3.72747009e+03 -1.62272840e+03 -4.16798676e+03 6 -3.57856484e+03 -1.42091528e+03 1.26524864e+03 | -3.57856484e+03 -1.42091528e+03 1.26524864e+03 7 6.34276527e+03 2.33023779e+03 3.66078410e+03 | 6.34276527e+03 2.33023779e+03 3.66078410e+03 8 9.63269649e+02 7.13405897e+02 -7.58045982e+02 | 9.63269649e+02 7.13405897e+02 -7.58045982e+02 9 -3.72747009e+03 -1.62272840e+03 -4.16798676e+03 | -3.72747009e+03 -1.62272840e+03 -4.16798676e+03 10 -3.57856484e+03 -1.42091528e+03 1.26524864e+03 | -3.57856484e+03 -1.42091528e+03 1.26524864e+03 11 6.34276527e+03 2.33023779e+03 3.66078410e+03 | 6.34276527e+03 2.33023779e+03 3.66078410e+03 12 9.63269649e+02 7.13405897e+02 -7.58045982e+02 | 9.63269649e+02 7.13405897e+02 -7.58045982e+02 13 -3.72747009e+03 -1.62272840e+03 -4.16798676e+03 | -3.72747009e+03 -1.62272840e+03 -4.16798676e+03 14 -3.57856484e+03 -1.42091528e+03 1.26524864e+03 | -3.57856484e+03 -1.42091528e+03 1.26524864e+03 15 6.34276527e+03 2.33023779e+03 3.66078410e+03 | 6.34276527e+03 2.33023779e+03 3.66078410e+03 16 9.63269649e+02 7.13405897e+02 -7.58045982e+02 | 9.63269649e+02 7.13405897e+02 -7.58045982e+02 17 -3.72747009e+03 -1.62272840e+03 -4.16798676e+03 | -3.72747009e+03 -1.62272840e+03 -4.16798676e+03 18 -3.57856484e+03 -1.42091528e+03 1.26524864e+03 | -3.57856484e+03 -1.42091528e+03 1.26524864e+03 19 6.34276527e+03 2.33023779e+03 3.66078410e+03 | 6.34276527e+03 2.33023779e+03 3.66078410e+03 20 9.63269649e+02 7.13405897e+02 -7.58045982e+02 | 9.63269649e+02 7.13405897e+02 -7.58045982e+02 21 -3.72747009e+03 -1.62272840e+03 -4.16798676e+03 | -3.72747009e+03 -1.62272840e+03 -4.16798676e+03 22 -3.57856484e+03 -1.42091528e+03 1.26524864e+03 | -3.57856484e+03 -1.42091528e+03 1.26524864e+03 23 6.34276527e+03 2.33023779e+03 3.66078410e+03 | 6.34276527e+03 2.33023779e+03 3.66078410e+03 24 9.63269649e+02 7.13405897e+02 -7.58045982e+02 | 9.63269649e+02 7.13405897e+02 -7.58045982e+02 25 -3.72747009e+03 -1.62272840e+03 -4.16798676e+03 | -3.72747009e+03 -1.62272840e+03 -4.16798676e+03 26 -3.57856484e+03 -1.42091528e+03 1.26524864e+03 | -3.57856484e+03 -1.42091528e+03 1.26524864e+03 27 6.34276527e+03 2.33023779e+03 3.66078410e+03 | 6.34276527e+03 2.33023779e+03 3.66078410e+03 28 9.63269649e+02 7.13405897e+02 -7.58045982e+02 | 9.63269649e+02 7.13405897e+02 -7.58045982e+02 29 -3.72747009e+03 -1.62272840e+03 -4.16798676e+03 | -3.72747009e+03 -1.62272840e+03 -4.16798676e+03 30 -3.57856484e+03 -1.42091528e+03 1.26524864e+03 | -3.57856484e+03 -1.42091528e+03 1.26524864e+03 31 6.34276527e+03 2.33023779e+03 3.66078410e+03 | 6.34276527e+03 2.33023779e+03 3.66078410e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = At, PBC = TTF (Configuration in file "config-At-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 24517.06006600714 2^p V(r_1,...,r_N) = 24517.060066007332 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.58248761e+04 -6.01776846e+02 -1.77174635e+04 | -1.58248761e+04 -6.01776846e+02 -1.77174635e+04 1 2.32711923e+03 -1.62864217e+03 -5.70541950e+03 | 2.32711923e+03 -1.62864217e+03 -5.70541950e+03 2 1.78683556e+04 -3.85508192e+03 1.71881083e+04 | 1.78683556e+04 -3.85508192e+03 1.71881083e+04 3 -4.37059872e+03 6.08550094e+03 6.23477468e+03 | -4.37059872e+03 6.08550094e+03 6.23477468e+03 4 -1.58248761e+04 -6.01776846e+02 -1.77174635e+04 | -1.58248761e+04 -6.01776846e+02 -1.77174635e+04 5 2.32711923e+03 -1.62864217e+03 -5.70541950e+03 | 2.32711923e+03 -1.62864217e+03 -5.70541950e+03 6 1.78683556e+04 -3.85508192e+03 1.71881083e+04 | 1.78683556e+04 -3.85508192e+03 1.71881083e+04 7 -4.37059872e+03 6.08550094e+03 6.23477468e+03 | -4.37059872e+03 6.08550094e+03 6.23477468e+03 8 -1.58248761e+04 -6.01776846e+02 -1.77174635e+04 | -1.58248761e+04 -6.01776846e+02 -1.77174635e+04 9 2.32711923e+03 -1.62864217e+03 -5.70541950e+03 | 2.32711923e+03 -1.62864217e+03 -5.70541950e+03 10 1.78683556e+04 -3.85508192e+03 1.71881083e+04 | 1.78683556e+04 -3.85508192e+03 1.71881083e+04 11 -4.37059872e+03 6.08550094e+03 6.23477468e+03 | -4.37059872e+03 6.08550094e+03 6.23477468e+03 12 -1.58248761e+04 -6.01776846e+02 -1.77174635e+04 | -1.58248761e+04 -6.01776846e+02 -1.77174635e+04 13 2.32711923e+03 -1.62864217e+03 -5.70541950e+03 | 2.32711923e+03 -1.62864217e+03 -5.70541950e+03 14 1.78683556e+04 -3.85508192e+03 1.71881083e+04 | 1.78683556e+04 -3.85508192e+03 1.71881083e+04 15 -4.37059872e+03 6.08550094e+03 6.23477468e+03 | -4.37059872e+03 6.08550094e+03 6.23477468e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = At, PBC = TFT (Configuration in file "config-At-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 31922.617630974695 2^p V(r_1,...,r_N) = 31922.617630974826 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.06004783e+03 -7.73894289e+03 1.08437502e+04 | 9.06004783e+03 -7.73894289e+03 1.08437502e+04 1 -3.64524915e+03 1.71079641e+04 1.68148160e+04 | -3.64524915e+03 1.71079641e+04 1.68148160e+04 2 -1.20599937e+04 -1.97398379e+04 -2.30745935e+04 | -1.20599937e+04 -1.97398379e+04 -2.30745935e+04 3 6.64519503e+03 1.03708166e+04 -4.58397277e+03 | 6.64519503e+03 1.03708166e+04 -4.58397277e+03 4 9.06004783e+03 -7.73894289e+03 1.08437502e+04 | 9.06004783e+03 -7.73894289e+03 1.08437502e+04 5 -3.64524915e+03 1.71079641e+04 1.68148160e+04 | -3.64524915e+03 1.71079641e+04 1.68148160e+04 6 -1.20599937e+04 -1.97398379e+04 -2.30745935e+04 | -1.20599937e+04 -1.97398379e+04 -2.30745935e+04 7 6.64519503e+03 1.03708166e+04 -4.58397277e+03 | 6.64519503e+03 1.03708166e+04 -4.58397277e+03 8 9.06004783e+03 -7.73894289e+03 1.08437502e+04 | 9.06004783e+03 -7.73894289e+03 1.08437502e+04 9 -3.64524915e+03 1.71079641e+04 1.68148160e+04 | -3.64524915e+03 1.71079641e+04 1.68148160e+04 10 -1.20599937e+04 -1.97398379e+04 -2.30745935e+04 | -1.20599937e+04 -1.97398379e+04 -2.30745935e+04 11 6.64519503e+03 1.03708166e+04 -4.58397277e+03 | 6.64519503e+03 1.03708166e+04 -4.58397277e+03 12 9.06004783e+03 -7.73894289e+03 1.08437502e+04 | 9.06004783e+03 -7.73894289e+03 1.08437502e+04 13 -3.64524915e+03 1.71079641e+04 1.68148160e+04 | -3.64524915e+03 1.71079641e+04 1.68148160e+04 14 -1.20599937e+04 -1.97398379e+04 -2.30745935e+04 | -1.20599937e+04 -1.97398379e+04 -2.30745935e+04 15 6.64519503e+03 1.03708166e+04 -4.58397277e+03 | 6.64519503e+03 1.03708166e+04 -4.58397277e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = At, PBC = TFF (Configuration in file "config-At-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 10267.160951598105 2^p V(r_1,...,r_N) = 10267.160951598116 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.61703837e+03 -2.38935425e+03 -7.22622723e+03 | 7.61703837e+03 -2.38935425e+03 -7.22622723e+03 1 -1.29103488e+04 2.55084558e+03 -1.62079128e+04 | -1.29103488e+04 2.55084558e+03 -1.62079128e+04 2 -7.26091906e+03 -4.47326538e+03 7.77465431e+03 | -7.26091906e+03 -4.47326538e+03 7.77465431e+03 3 1.25542295e+04 4.31177405e+03 1.56594857e+04 | 1.25542295e+04 4.31177405e+03 1.56594857e+04 4 7.61703837e+03 -2.38935425e+03 -7.22622723e+03 | 7.61703837e+03 -2.38935425e+03 -7.22622723e+03 5 -1.29103488e+04 2.55084558e+03 -1.62079128e+04 | -1.29103488e+04 2.55084558e+03 -1.62079128e+04 6 -7.26091906e+03 -4.47326538e+03 7.77465431e+03 | -7.26091906e+03 -4.47326538e+03 7.77465431e+03 7 1.25542295e+04 4.31177405e+03 1.56594857e+04 | 1.25542295e+04 4.31177405e+03 1.56594857e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = At, PBC = FTT (Configuration in file "config-At-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 12514.313243872237 2^p V(r_1,...,r_N) = 12514.313243872228 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.48528103e+03 3.23257628e+03 -8.14344899e+02 | -5.48528103e+03 3.23257628e+03 -8.14344899e+02 1 7.53201348e+03 -3.56065495e+03 2.64046926e+03 | 7.53201348e+03 -3.56065495e+03 2.64046926e+03 2 3.89985701e+03 1.67206131e+03 1.26799022e+03 | 3.89985701e+03 1.67206131e+03 1.26799022e+03 3 -5.94658946e+03 -1.34398264e+03 -3.09411459e+03 | -5.94658946e+03 -1.34398264e+03 -3.09411459e+03 4 -5.48528103e+03 3.23257628e+03 -8.14344899e+02 | -5.48528103e+03 3.23257628e+03 -8.14344899e+02 5 7.53201348e+03 -3.56065495e+03 2.64046926e+03 | 7.53201348e+03 -3.56065495e+03 2.64046926e+03 6 3.89985701e+03 1.67206131e+03 1.26799022e+03 | 3.89985701e+03 1.67206131e+03 1.26799022e+03 7 -5.94658946e+03 -1.34398264e+03 -3.09411459e+03 | -5.94658946e+03 -1.34398264e+03 -3.09411459e+03 8 -5.48528103e+03 3.23257628e+03 -8.14344899e+02 | -5.48528103e+03 3.23257628e+03 -8.14344899e+02 9 7.53201348e+03 -3.56065495e+03 2.64046926e+03 | 7.53201348e+03 -3.56065495e+03 2.64046926e+03 10 3.89985701e+03 1.67206131e+03 1.26799022e+03 | 3.89985701e+03 1.67206131e+03 1.26799022e+03 11 -5.94658946e+03 -1.34398264e+03 -3.09411459e+03 | -5.94658946e+03 -1.34398264e+03 -3.09411459e+03 12 -5.48528103e+03 3.23257628e+03 -8.14344899e+02 | -5.48528103e+03 3.23257628e+03 -8.14344899e+02 13 7.53201348e+03 -3.56065495e+03 2.64046926e+03 | 7.53201348e+03 -3.56065495e+03 2.64046926e+03 14 3.89985701e+03 1.67206131e+03 1.26799022e+03 | 3.89985701e+03 1.67206131e+03 1.26799022e+03 15 -5.94658946e+03 -1.34398264e+03 -3.09411459e+03 | -5.94658946e+03 -1.34398264e+03 -3.09411459e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = At, PBC = FTF (Configuration in file "config-At-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6546.454779296381 2^p V(r_1,...,r_N) = 6546.45477929638 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.94935418e+03 -1.19436456e+03 -2.00549541e+03 | -1.94935418e+03 -1.19436456e+03 -2.00549541e+03 1 1.88294533e+03 1.15954571e+03 -1.32004561e+03 | 1.88294533e+03 1.15954571e+03 -1.32004561e+03 2 1.16237467e+04 -1.32145239e+04 3.80972660e+02 | 1.16237467e+04 -1.32145239e+04 3.80972660e+02 3 -1.15573378e+04 1.32493427e+04 2.94456836e+03 | -1.15573378e+04 1.32493427e+04 2.94456836e+03 4 -1.94935418e+03 -1.19436456e+03 -2.00549541e+03 | -1.94935418e+03 -1.19436456e+03 -2.00549541e+03 5 1.88294533e+03 1.15954571e+03 -1.32004561e+03 | 1.88294533e+03 1.15954571e+03 -1.32004561e+03 6 1.16237467e+04 -1.32145239e+04 3.80972660e+02 | 1.16237467e+04 -1.32145239e+04 3.80972660e+02 7 -1.15573378e+04 1.32493427e+04 2.94456836e+03 | -1.15573378e+04 1.32493427e+04 2.94456836e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = At, PBC = FFT (Configuration in file "config-At-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4672.000098266515 2^p V(r_1,...,r_N) = 4672.00009826651 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.62749668e+03 -7.02842716e+03 2.99161310e+02 | -8.62749668e+03 -7.02842716e+03 2.99161310e+02 1 8.01432196e+03 8.58369762e+03 1.86932397e+03 | 8.01432196e+03 8.58369762e+03 1.86932397e+03 2 1.38433513e+03 -2.43292010e+03 -2.21350237e+03 | 1.38433513e+03 -2.43292010e+03 -2.21350237e+03 3 -7.71160409e+02 8.77649628e+02 4.50170895e+01 | -7.71160409e+02 8.77649628e+02 4.50170895e+01 4 -8.62749668e+03 -7.02842716e+03 2.99161310e+02 | -8.62749668e+03 -7.02842716e+03 2.99161310e+02 5 8.01432196e+03 8.58369762e+03 1.86932397e+03 | 8.01432196e+03 8.58369762e+03 1.86932397e+03 6 1.38433513e+03 -2.43292010e+03 -2.21350237e+03 | 1.38433513e+03 -2.43292010e+03 -2.21350237e+03 7 -7.71160409e+02 8.77649628e+02 4.50170895e+01 | -7.71160409e+02 8.77649628e+02 4.50170895e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TTT (Configuration in file "config-Au-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 19327.287019323656 2^p V(r_1,...,r_N) = 19327.287019323623 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.27323526e+03 -1.46952913e+03 4.88258206e+03 | -4.27323526e+03 -1.46952913e+03 4.88258206e+03 1 1.55421508e+03 3.38797547e+03 3.32763822e+03 | 1.55421508e+03 3.38797547e+03 3.32763822e+03 2 4.03554940e+03 -2.64757349e+03 -5.95655607e+03 | 4.03554940e+03 -2.64757349e+03 -5.95655607e+03 3 -1.31652922e+03 7.29127154e+02 -2.25366420e+03 | -1.31652922e+03 7.29127154e+02 -2.25366420e+03 4 -4.27323526e+03 -1.46952913e+03 4.88258206e+03 | -4.27323526e+03 -1.46952913e+03 4.88258206e+03 5 1.55421508e+03 3.38797547e+03 3.32763822e+03 | 1.55421508e+03 3.38797547e+03 3.32763822e+03 6 4.03554940e+03 -2.64757349e+03 -5.95655607e+03 | 4.03554940e+03 -2.64757349e+03 -5.95655607e+03 7 -1.31652922e+03 7.29127154e+02 -2.25366420e+03 | -1.31652922e+03 7.29127154e+02 -2.25366420e+03 8 -4.27323526e+03 -1.46952913e+03 4.88258206e+03 | -4.27323526e+03 -1.46952913e+03 4.88258206e+03 9 1.55421508e+03 3.38797547e+03 3.32763822e+03 | 1.55421508e+03 3.38797547e+03 3.32763822e+03 10 4.03554940e+03 -2.64757349e+03 -5.95655607e+03 | 4.03554940e+03 -2.64757349e+03 -5.95655607e+03 11 -1.31652922e+03 7.29127154e+02 -2.25366420e+03 | -1.31652922e+03 7.29127154e+02 -2.25366420e+03 12 -4.27323526e+03 -1.46952913e+03 4.88258206e+03 | -4.27323526e+03 -1.46952913e+03 4.88258206e+03 13 1.55421508e+03 3.38797547e+03 3.32763822e+03 | 1.55421508e+03 3.38797547e+03 3.32763822e+03 14 4.03554940e+03 -2.64757349e+03 -5.95655607e+03 | 4.03554940e+03 -2.64757349e+03 -5.95655607e+03 15 -1.31652922e+03 7.29127154e+02 -2.25366420e+03 | -1.31652922e+03 7.29127154e+02 -2.25366420e+03 16 -4.27323526e+03 -1.46952913e+03 4.88258206e+03 | -4.27323526e+03 -1.46952913e+03 4.88258206e+03 17 1.55421508e+03 3.38797547e+03 3.32763822e+03 | 1.55421508e+03 3.38797547e+03 3.32763822e+03 18 4.03554940e+03 -2.64757349e+03 -5.95655607e+03 | 4.03554940e+03 -2.64757349e+03 -5.95655607e+03 19 -1.31652922e+03 7.29127154e+02 -2.25366420e+03 | -1.31652922e+03 7.29127154e+02 -2.25366420e+03 20 -4.27323526e+03 -1.46952913e+03 4.88258206e+03 | -4.27323526e+03 -1.46952913e+03 4.88258206e+03 21 1.55421508e+03 3.38797547e+03 3.32763822e+03 | 1.55421508e+03 3.38797547e+03 3.32763822e+03 22 4.03554940e+03 -2.64757349e+03 -5.95655607e+03 | 4.03554940e+03 -2.64757349e+03 -5.95655607e+03 23 -1.31652922e+03 7.29127154e+02 -2.25366420e+03 | -1.31652922e+03 7.29127154e+02 -2.25366420e+03 24 -4.27323526e+03 -1.46952913e+03 4.88258206e+03 | -4.27323526e+03 -1.46952913e+03 4.88258206e+03 25 1.55421508e+03 3.38797547e+03 3.32763822e+03 | 1.55421508e+03 3.38797547e+03 3.32763822e+03 26 4.03554940e+03 -2.64757349e+03 -5.95655607e+03 | 4.03554940e+03 -2.64757349e+03 -5.95655607e+03 27 -1.31652922e+03 7.29127154e+02 -2.25366420e+03 | -1.31652922e+03 7.29127154e+02 -2.25366420e+03 28 -4.27323526e+03 -1.46952913e+03 4.88258206e+03 | -4.27323526e+03 -1.46952913e+03 4.88258206e+03 29 1.55421508e+03 3.38797547e+03 3.32763822e+03 | 1.55421508e+03 3.38797547e+03 3.32763822e+03 30 4.03554940e+03 -2.64757349e+03 -5.95655607e+03 | 4.03554940e+03 -2.64757349e+03 -5.95655607e+03 31 -1.31652922e+03 7.29127154e+02 -2.25366420e+03 | -1.31652922e+03 7.29127154e+02 -2.25366420e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TTF (Configuration in file "config-Au-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 12507.331583875199 2^p V(r_1,...,r_N) = 12507.331583875153 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.33577784e+03 2.82236110e+03 -5.95473708e+03 | 4.33577784e+03 2.82236110e+03 -5.95473708e+03 1 -1.96844830e+03 -3.65110350e+03 -4.88200428e+03 | -1.96844830e+03 -3.65110350e+03 -4.88200428e+03 2 -8.05268437e+03 6.77594165e+03 7.26558177e+03 | -8.05268437e+03 6.77594165e+03 7.26558177e+03 3 5.68535483e+03 -5.94719925e+03 3.57115958e+03 | 5.68535483e+03 -5.94719925e+03 3.57115958e+03 4 4.33577784e+03 2.82236110e+03 -5.95473708e+03 | 4.33577784e+03 2.82236110e+03 -5.95473708e+03 5 -1.96844830e+03 -3.65110350e+03 -4.88200428e+03 | -1.96844830e+03 -3.65110350e+03 -4.88200428e+03 6 -8.05268437e+03 6.77594165e+03 7.26558177e+03 | -8.05268437e+03 6.77594165e+03 7.26558177e+03 7 5.68535483e+03 -5.94719925e+03 3.57115958e+03 | 5.68535483e+03 -5.94719925e+03 3.57115958e+03 8 4.33577784e+03 2.82236110e+03 -5.95473708e+03 | 4.33577784e+03 2.82236110e+03 -5.95473708e+03 9 -1.96844830e+03 -3.65110350e+03 -4.88200428e+03 | -1.96844830e+03 -3.65110350e+03 -4.88200428e+03 10 -8.05268437e+03 6.77594165e+03 7.26558177e+03 | -8.05268437e+03 6.77594165e+03 7.26558177e+03 11 5.68535483e+03 -5.94719925e+03 3.57115958e+03 | 5.68535483e+03 -5.94719925e+03 3.57115958e+03 12 4.33577784e+03 2.82236110e+03 -5.95473708e+03 | 4.33577784e+03 2.82236110e+03 -5.95473708e+03 13 -1.96844830e+03 -3.65110350e+03 -4.88200428e+03 | -1.96844830e+03 -3.65110350e+03 -4.88200428e+03 14 -8.05268437e+03 6.77594165e+03 7.26558177e+03 | -8.05268437e+03 6.77594165e+03 7.26558177e+03 15 5.68535483e+03 -5.94719925e+03 3.57115958e+03 | 5.68535483e+03 -5.94719925e+03 3.57115958e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TFT (Configuration in file "config-Au-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5164.275402978953 2^p V(r_1,...,r_N) = 5164.275402978935 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.77403154e+03 -2.30024529e+03 6.09575876e+02 | 1.77403154e+03 -2.30024529e+03 6.09575876e+02 1 -1.45678023e+03 3.84311662e+03 1.50086878e+03 | -1.45678023e+03 3.84311662e+03 1.50086878e+03 2 -4.67827295e+02 -2.60612929e+03 -1.53557345e+03 | -4.67827295e+02 -2.60612929e+03 -1.53557345e+03 3 1.50575985e+02 1.06325796e+03 -5.74871211e+02 | 1.50575985e+02 1.06325796e+03 -5.74871211e+02 4 1.77403154e+03 -2.30024529e+03 6.09575876e+02 | 1.77403154e+03 -2.30024529e+03 6.09575876e+02 5 -1.45678023e+03 3.84311662e+03 1.50086878e+03 | -1.45678023e+03 3.84311662e+03 1.50086878e+03 6 -4.67827295e+02 -2.60612929e+03 -1.53557345e+03 | -4.67827295e+02 -2.60612929e+03 -1.53557345e+03 7 1.50575985e+02 1.06325796e+03 -5.74871211e+02 | 1.50575985e+02 1.06325796e+03 -5.74871211e+02 8 1.77403154e+03 -2.30024529e+03 6.09575876e+02 | 1.77403154e+03 -2.30024529e+03 6.09575876e+02 9 -1.45678023e+03 3.84311662e+03 1.50086878e+03 | -1.45678023e+03 3.84311662e+03 1.50086878e+03 10 -4.67827295e+02 -2.60612929e+03 -1.53557345e+03 | -4.67827295e+02 -2.60612929e+03 -1.53557345e+03 11 1.50575985e+02 1.06325796e+03 -5.74871211e+02 | 1.50575985e+02 1.06325796e+03 -5.74871211e+02 12 1.77403154e+03 -2.30024529e+03 6.09575876e+02 | 1.77403154e+03 -2.30024529e+03 6.09575876e+02 13 -1.45678023e+03 3.84311662e+03 1.50086878e+03 | -1.45678023e+03 3.84311662e+03 1.50086878e+03 14 -4.67827295e+02 -2.60612929e+03 -1.53557345e+03 | -4.67827295e+02 -2.60612929e+03 -1.53557345e+03 15 1.50575985e+02 1.06325796e+03 -5.74871211e+02 | 1.50575985e+02 1.06325796e+03 -5.74871211e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TFF (Configuration in file "config-Au-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 892.3091747557838 2^p V(r_1,...,r_N) = 892.3091747557839 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.95874697e+02 -1.28726117e+03 -9.94705335e+02 | 4.95874697e+02 -1.28726117e+03 -9.94705335e+02 1 -5.43541747e+02 6.91840281e+02 -3.07005348e+02 | -5.43541747e+02 6.91840281e+02 -3.07005348e+02 2 -2.30242715e+02 -6.47761239e+02 3.10259450e+02 | -2.30242715e+02 -6.47761239e+02 3.10259450e+02 3 2.77909764e+02 1.24318213e+03 9.91451233e+02 | 2.77909764e+02 1.24318213e+03 9.91451233e+02 4 4.95874697e+02 -1.28726117e+03 -9.94705335e+02 | 4.95874697e+02 -1.28726117e+03 -9.94705335e+02 5 -5.43541747e+02 6.91840281e+02 -3.07005348e+02 | -5.43541747e+02 6.91840281e+02 -3.07005348e+02 6 -2.30242715e+02 -6.47761239e+02 3.10259450e+02 | -2.30242715e+02 -6.47761239e+02 3.10259450e+02 7 2.77909764e+02 1.24318213e+03 9.91451233e+02 | 2.77909764e+02 1.24318213e+03 9.91451233e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = FTT (Configuration in file "config-Au-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 10350.154720594614 2^p V(r_1,...,r_N) = 10350.154720594632 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.81406551e+03 -1.72728558e+02 -1.44375115e+03 | -1.81406551e+03 -1.72728558e+02 -1.44375115e+03 1 1.33390506e+03 -9.85034392e+03 9.43743537e+03 | 1.33390506e+03 -9.85034392e+03 9.43743537e+03 2 1.38097431e+03 8.50056328e+03 -9.69655874e+03 | 1.38097431e+03 8.50056328e+03 -9.69655874e+03 3 -9.00813861e+02 1.52250920e+03 1.70287452e+03 | -9.00813861e+02 1.52250920e+03 1.70287452e+03 4 -1.81406551e+03 -1.72728558e+02 -1.44375115e+03 | -1.81406551e+03 -1.72728558e+02 -1.44375115e+03 5 1.33390506e+03 -9.85034392e+03 9.43743537e+03 | 1.33390506e+03 -9.85034392e+03 9.43743537e+03 6 1.38097431e+03 8.50056328e+03 -9.69655874e+03 | 1.38097431e+03 8.50056328e+03 -9.69655874e+03 7 -9.00813861e+02 1.52250920e+03 1.70287452e+03 | -9.00813861e+02 1.52250920e+03 1.70287452e+03 8 -1.81406551e+03 -1.72728558e+02 -1.44375115e+03 | -1.81406551e+03 -1.72728558e+02 -1.44375115e+03 9 1.33390506e+03 -9.85034392e+03 9.43743537e+03 | 1.33390506e+03 -9.85034392e+03 9.43743537e+03 10 1.38097431e+03 8.50056328e+03 -9.69655874e+03 | 1.38097431e+03 8.50056328e+03 -9.69655874e+03 11 -9.00813861e+02 1.52250920e+03 1.70287452e+03 | -9.00813861e+02 1.52250920e+03 1.70287452e+03 12 -1.81406551e+03 -1.72728558e+02 -1.44375115e+03 | -1.81406551e+03 -1.72728558e+02 -1.44375115e+03 13 1.33390506e+03 -9.85034392e+03 9.43743537e+03 | 1.33390506e+03 -9.85034392e+03 9.43743537e+03 14 1.38097431e+03 8.50056328e+03 -9.69655874e+03 | 1.38097431e+03 8.50056328e+03 -9.69655874e+03 15 -9.00813861e+02 1.52250920e+03 1.70287452e+03 | -9.00813861e+02 1.52250920e+03 1.70287452e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = FTF (Configuration in file "config-Au-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6933.176350166016 2^p V(r_1,...,r_N) = 6933.176350166025 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.09967139e+02 1.56681695e+04 -1.55419694e+04 | -2.09967139e+02 1.56681695e+04 -1.55419694e+04 1 5.99665537e+02 -1.89217303e+02 -4.23816881e+02 | 5.99665537e+02 -1.89217303e+02 -4.23816881e+02 2 3.89989295e+03 2.69988658e+03 1.95345266e+03 | 3.89989295e+03 2.69988658e+03 1.95345266e+03 3 -4.28959135e+03 -1.81788387e+04 1.40123337e+04 | -4.28959135e+03 -1.81788387e+04 1.40123337e+04 4 -2.09967139e+02 1.56681695e+04 -1.55419694e+04 | -2.09967139e+02 1.56681695e+04 -1.55419694e+04 5 5.99665537e+02 -1.89217303e+02 -4.23816881e+02 | 5.99665537e+02 -1.89217303e+02 -4.23816881e+02 6 3.89989295e+03 2.69988658e+03 1.95345266e+03 | 3.89989295e+03 2.69988658e+03 1.95345266e+03 7 -4.28959135e+03 -1.81788387e+04 1.40123337e+04 | -4.28959135e+03 -1.81788387e+04 1.40123337e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = FFT (Configuration in file "config-Au-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5750.783439320292 2^p V(r_1,...,r_N) = 5750.7834393203 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.55206960e+03 -5.17893833e+03 6.96394115e+03 | -4.55206960e+03 -5.17893833e+03 6.96394115e+03 1 1.36068410e+03 2.69133989e+03 1.10088105e+03 | 1.36068410e+03 2.69133989e+03 1.10088105e+03 2 7.63583412e+03 -5.25762072e+03 -3.64237174e+03 | 7.63583412e+03 -5.25762072e+03 -3.64237174e+03 3 -4.44444862e+03 7.74521916e+03 -4.42245046e+03 | -4.44444862e+03 7.74521916e+03 -4.42245046e+03 4 -4.55206960e+03 -5.17893833e+03 6.96394115e+03 | -4.55206960e+03 -5.17893833e+03 6.96394115e+03 5 1.36068410e+03 2.69133989e+03 1.10088105e+03 | 1.36068410e+03 2.69133989e+03 1.10088105e+03 6 7.63583412e+03 -5.25762072e+03 -3.64237174e+03 | 7.63583412e+03 -5.25762072e+03 -3.64237174e+03 7 -4.44444862e+03 7.74521916e+03 -4.42245046e+03 | -4.44444862e+03 7.74521916e+03 -4.42245046e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = B, PBC = TTT (Configuration in file "config-B-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -313.11847152853977 2^p V(r_1,...,r_N) = -313.11847152853875 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.35183868e+01 2.01678799e+00 -1.57736046e+01 | -1.35183868e+01 2.01678799e+00 -1.57736046e+01 1 1.19491237e-01 5.01722399e+00 -7.78641557e+00 | 1.19491237e-01 5.01722399e+00 -7.78641557e+00 2 1.55092828e+01 -4.55024743e+00 2.46082619e+01 | 1.55092828e+01 -4.55024743e+00 2.46082619e+01 3 -2.11038724e+00 -2.48376456e+00 -1.04824170e+00 | -2.11038724e+00 -2.48376456e+00 -1.04824170e+00 4 -1.35183868e+01 2.01678799e+00 -1.57736046e+01 | -1.35183868e+01 2.01678799e+00 -1.57736046e+01 5 1.19491237e-01 5.01722399e+00 -7.78641557e+00 | 1.19491237e-01 5.01722399e+00 -7.78641557e+00 6 1.55092828e+01 -4.55024743e+00 2.46082619e+01 | 1.55092828e+01 -4.55024743e+00 2.46082619e+01 7 -2.11038724e+00 -2.48376456e+00 -1.04824170e+00 | -2.11038724e+00 -2.48376456e+00 -1.04824170e+00 8 -1.35183868e+01 2.01678799e+00 -1.57736046e+01 | -1.35183868e+01 2.01678799e+00 -1.57736046e+01 9 1.19491237e-01 5.01722399e+00 -7.78641557e+00 | 1.19491237e-01 5.01722399e+00 -7.78641557e+00 10 1.55092828e+01 -4.55024743e+00 2.46082619e+01 | 1.55092828e+01 -4.55024743e+00 2.46082619e+01 11 -2.11038724e+00 -2.48376456e+00 -1.04824170e+00 | -2.11038724e+00 -2.48376456e+00 -1.04824170e+00 12 -1.35183868e+01 2.01678799e+00 -1.57736046e+01 | -1.35183868e+01 2.01678799e+00 -1.57736046e+01 13 1.19491237e-01 5.01722399e+00 -7.78641557e+00 | 1.19491237e-01 5.01722399e+00 -7.78641557e+00 14 1.55092828e+01 -4.55024743e+00 2.46082619e+01 | 1.55092828e+01 -4.55024743e+00 2.46082619e+01 15 -2.11038724e+00 -2.48376456e+00 -1.04824170e+00 | -2.11038724e+00 -2.48376456e+00 -1.04824170e+00 16 -1.35183868e+01 2.01678799e+00 -1.57736046e+01 | -1.35183868e+01 2.01678799e+00 -1.57736046e+01 17 1.19491237e-01 5.01722399e+00 -7.78641557e+00 | 1.19491237e-01 5.01722399e+00 -7.78641557e+00 18 1.55092828e+01 -4.55024743e+00 2.46082619e+01 | 1.55092828e+01 -4.55024743e+00 2.46082619e+01 19 -2.11038724e+00 -2.48376456e+00 -1.04824170e+00 | -2.11038724e+00 -2.48376456e+00 -1.04824170e+00 20 -1.35183868e+01 2.01678799e+00 -1.57736046e+01 | -1.35183868e+01 2.01678799e+00 -1.57736046e+01 21 1.19491237e-01 5.01722399e+00 -7.78641557e+00 | 1.19491237e-01 5.01722399e+00 -7.78641557e+00 22 1.55092828e+01 -4.55024743e+00 2.46082619e+01 | 1.55092828e+01 -4.55024743e+00 2.46082619e+01 23 -2.11038724e+00 -2.48376456e+00 -1.04824170e+00 | -2.11038724e+00 -2.48376456e+00 -1.04824170e+00 24 -1.35183868e+01 2.01678799e+00 -1.57736046e+01 | -1.35183868e+01 2.01678799e+00 -1.57736046e+01 25 1.19491237e-01 5.01722399e+00 -7.78641557e+00 | 1.19491237e-01 5.01722399e+00 -7.78641557e+00 26 1.55092828e+01 -4.55024743e+00 2.46082619e+01 | 1.55092828e+01 -4.55024743e+00 2.46082619e+01 27 -2.11038724e+00 -2.48376456e+00 -1.04824170e+00 | -2.11038724e+00 -2.48376456e+00 -1.04824170e+00 28 -1.35183868e+01 2.01678799e+00 -1.57736046e+01 | -1.35183868e+01 2.01678799e+00 -1.57736046e+01 29 1.19491237e-01 5.01722399e+00 -7.78641557e+00 | 1.19491237e-01 5.01722399e+00 -7.78641557e+00 30 1.55092828e+01 -4.55024743e+00 2.46082619e+01 | 1.55092828e+01 -4.55024743e+00 2.46082619e+01 31 -2.11038724e+00 -2.48376456e+00 -1.04824170e+00 | -2.11038724e+00 -2.48376456e+00 -1.04824170e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = B, PBC = TTF (Configuration in file "config-B-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -110.43660506659575 2^p V(r_1,...,r_N) = -110.43660506659609 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.35416541e+01 6.06753860e+00 -4.16982872e+00 | -1.35416541e+01 6.06753860e+00 -4.16982872e+00 1 -1.39384802e+00 -2.52915647e+00 1.05162737e+01 | -1.39384802e+00 -2.52915647e+00 1.05162737e+01 2 1.24938460e+01 -2.30784470e+00 5.58361171e+00 | 1.24938460e+01 -2.30784470e+00 5.58361171e+00 3 2.44165610e+00 -1.23053743e+00 -1.19300567e+01 | 2.44165610e+00 -1.23053743e+00 -1.19300567e+01 4 -1.35416541e+01 6.06753860e+00 -4.16982872e+00 | -1.35416541e+01 6.06753860e+00 -4.16982872e+00 5 -1.39384802e+00 -2.52915647e+00 1.05162737e+01 | -1.39384802e+00 -2.52915647e+00 1.05162737e+01 6 1.24938460e+01 -2.30784470e+00 5.58361171e+00 | 1.24938460e+01 -2.30784470e+00 5.58361171e+00 7 2.44165610e+00 -1.23053743e+00 -1.19300567e+01 | 2.44165610e+00 -1.23053743e+00 -1.19300567e+01 8 -1.35416541e+01 6.06753860e+00 -4.16982872e+00 | -1.35416541e+01 6.06753860e+00 -4.16982872e+00 9 -1.39384802e+00 -2.52915647e+00 1.05162737e+01 | -1.39384802e+00 -2.52915647e+00 1.05162737e+01 10 1.24938460e+01 -2.30784470e+00 5.58361171e+00 | 1.24938460e+01 -2.30784470e+00 5.58361171e+00 11 2.44165610e+00 -1.23053743e+00 -1.19300567e+01 | 2.44165610e+00 -1.23053743e+00 -1.19300567e+01 12 -1.35416541e+01 6.06753860e+00 -4.16982872e+00 | -1.35416541e+01 6.06753860e+00 -4.16982872e+00 13 -1.39384802e+00 -2.52915647e+00 1.05162737e+01 | -1.39384802e+00 -2.52915647e+00 1.05162737e+01 14 1.24938460e+01 -2.30784470e+00 5.58361171e+00 | 1.24938460e+01 -2.30784470e+00 5.58361171e+00 15 2.44165610e+00 -1.23053743e+00 -1.19300567e+01 | 2.44165610e+00 -1.23053743e+00 -1.19300567e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = B, PBC = TFT (Configuration in file "config-B-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -118.24114976716541 2^p V(r_1,...,r_N) = -118.24114976716557 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.44166317e+00 1.04573989e+01 1.17901908e-01 | -2.44166317e+00 1.04573989e+01 1.17901908e-01 1 2.95551620e+00 -1.12205651e+01 4.56115314e-01 | 2.95551620e+00 -1.12205651e+01 4.56115314e-01 2 1.86209949e+00 1.05900423e+01 -5.40351912e-01 | 1.86209949e+00 1.05900423e+01 -5.40351912e-01 3 -2.37595252e+00 -9.82687612e+00 -3.36653099e-02 | -2.37595252e+00 -9.82687612e+00 -3.36653099e-02 4 -2.44166317e+00 1.04573989e+01 1.17901908e-01 | -2.44166317e+00 1.04573989e+01 1.17901908e-01 5 2.95551620e+00 -1.12205651e+01 4.56115314e-01 | 2.95551620e+00 -1.12205651e+01 4.56115314e-01 6 1.86209949e+00 1.05900423e+01 -5.40351912e-01 | 1.86209949e+00 1.05900423e+01 -5.40351912e-01 7 -2.37595252e+00 -9.82687612e+00 -3.36653099e-02 | -2.37595252e+00 -9.82687612e+00 -3.36653099e-02 8 -2.44166317e+00 1.04573989e+01 1.17901908e-01 | -2.44166317e+00 1.04573989e+01 1.17901908e-01 9 2.95551620e+00 -1.12205651e+01 4.56115314e-01 | 2.95551620e+00 -1.12205651e+01 4.56115314e-01 10 1.86209949e+00 1.05900423e+01 -5.40351912e-01 | 1.86209949e+00 1.05900423e+01 -5.40351912e-01 11 -2.37595252e+00 -9.82687612e+00 -3.36653099e-02 | -2.37595252e+00 -9.82687612e+00 -3.36653099e-02 12 -2.44166317e+00 1.04573989e+01 1.17901908e-01 | -2.44166317e+00 1.04573989e+01 1.17901908e-01 13 2.95551620e+00 -1.12205651e+01 4.56115314e-01 | 2.95551620e+00 -1.12205651e+01 4.56115314e-01 14 1.86209949e+00 1.05900423e+01 -5.40351912e-01 | 1.86209949e+00 1.05900423e+01 -5.40351912e-01 15 -2.37595252e+00 -9.82687612e+00 -3.36653099e-02 | -2.37595252e+00 -9.82687612e+00 -3.36653099e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = B, PBC = TFF (Configuration in file "config-B-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -32.764083273743196 2^p V(r_1,...,r_N) = -32.76408327374318 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.87765157e-01 7.13255869e+00 7.60313673e+00 | -2.87765157e-01 7.13255869e+00 7.60313673e+00 1 -1.65250838e+00 -7.70014142e+00 6.54427402e+00 | -1.65250838e+00 -7.70014142e+00 6.54427402e+00 2 -8.12761082e-02 5.46891650e+00 -6.67815812e+00 | -8.12761082e-02 5.46891650e+00 -6.67815812e+00 3 2.02154964e+00 -4.90133377e+00 -7.46925263e+00 | 2.02154964e+00 -4.90133377e+00 -7.46925263e+00 4 -2.87765157e-01 7.13255869e+00 7.60313673e+00 | -2.87765157e-01 7.13255869e+00 7.60313673e+00 5 -1.65250838e+00 -7.70014142e+00 6.54427402e+00 | -1.65250838e+00 -7.70014142e+00 6.54427402e+00 6 -8.12761082e-02 5.46891650e+00 -6.67815812e+00 | -8.12761082e-02 5.46891650e+00 -6.67815812e+00 7 2.02154964e+00 -4.90133377e+00 -7.46925263e+00 | 2.02154964e+00 -4.90133377e+00 -7.46925263e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = B, PBC = FTT (Configuration in file "config-B-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -105.4216733196514 2^p V(r_1,...,r_N) = -105.42167331965156 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.01081140e+01 2.54128643e+00 2.77417729e+00 | 1.01081140e+01 2.54128643e+00 2.77417729e+00 1 -1.00587743e+01 -2.64895408e-01 3.41423692e-01 | -1.00587743e+01 -2.64895408e-01 3.41423692e-01 2 -1.00717534e+01 3.12008922e-01 -3.03695723e-01 | -1.00717534e+01 3.12008922e-01 -3.03695723e-01 3 1.00224136e+01 -2.58839994e+00 -2.81190526e+00 | 1.00224136e+01 -2.58839994e+00 -2.81190526e+00 4 1.01081140e+01 2.54128643e+00 2.77417729e+00 | 1.01081140e+01 2.54128643e+00 2.77417729e+00 5 -1.00587743e+01 -2.64895408e-01 3.41423692e-01 | -1.00587743e+01 -2.64895408e-01 3.41423692e-01 6 -1.00717534e+01 3.12008922e-01 -3.03695723e-01 | -1.00717534e+01 3.12008922e-01 -3.03695723e-01 7 1.00224136e+01 -2.58839994e+00 -2.81190526e+00 | 1.00224136e+01 -2.58839994e+00 -2.81190526e+00 8 1.01081140e+01 2.54128643e+00 2.77417729e+00 | 1.01081140e+01 2.54128643e+00 2.77417729e+00 9 -1.00587743e+01 -2.64895408e-01 3.41423692e-01 | -1.00587743e+01 -2.64895408e-01 3.41423692e-01 10 -1.00717534e+01 3.12008922e-01 -3.03695723e-01 | -1.00717534e+01 3.12008922e-01 -3.03695723e-01 11 1.00224136e+01 -2.58839994e+00 -2.81190526e+00 | 1.00224136e+01 -2.58839994e+00 -2.81190526e+00 12 1.01081140e+01 2.54128643e+00 2.77417729e+00 | 1.01081140e+01 2.54128643e+00 2.77417729e+00 13 -1.00587743e+01 -2.64895408e-01 3.41423692e-01 | -1.00587743e+01 -2.64895408e-01 3.41423692e-01 14 -1.00717534e+01 3.12008922e-01 -3.03695723e-01 | -1.00717534e+01 3.12008922e-01 -3.03695723e-01 15 1.00224136e+01 -2.58839994e+00 -2.81190526e+00 | 1.00224136e+01 -2.58839994e+00 -2.81190526e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = B, PBC = FTF (Configuration in file "config-B-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -23.785182077258003 2^p V(r_1,...,r_N) = -23.785182077257947 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.38691427e+00 -1.55651277e+00 8.28724558e+00 | 9.38691427e+00 -1.55651277e+00 8.28724558e+00 1 1.20276126e+01 -6.34031717e+01 -8.66953990e+01 | 1.20276126e+01 -6.34031717e+01 -8.66953990e+01 2 4.72607839e+00 6.74953474e+01 5.97043254e+01 | 4.72607839e+00 6.74953474e+01 5.97043254e+01 3 -2.61406052e+01 -2.53566293e+00 1.87038281e+01 | -2.61406052e+01 -2.53566293e+00 1.87038281e+01 4 9.38691427e+00 -1.55651277e+00 8.28724558e+00 | 9.38691427e+00 -1.55651277e+00 8.28724558e+00 5 1.20276126e+01 -6.34031717e+01 -8.66953990e+01 | 1.20276126e+01 -6.34031717e+01 -8.66953990e+01 6 4.72607839e+00 6.74953474e+01 5.97043254e+01 | 4.72607839e+00 6.74953474e+01 5.97043254e+01 7 -2.61406052e+01 -2.53566293e+00 1.87038281e+01 | -2.61406052e+01 -2.53566293e+00 1.87038281e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = B, PBC = FFT (Configuration in file "config-B-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -33.70943653761754 2^p V(r_1,...,r_N) = -33.70943653761753 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.39874379e+00 -1.43278203e+01 -1.88031757e+01 | 5.39874379e+00 -1.43278203e+01 -1.88031757e+01 1 -7.20681246e+00 -6.75102256e+00 -1.20413995e+00 | -7.20681246e+00 -6.75102256e+00 -1.20413995e+00 2 -4.01309357e+00 4.84041051e+00 1.25645483e+00 | -4.01309357e+00 4.84041051e+00 1.25645483e+00 3 5.82116224e+00 1.62384323e+01 1.87508608e+01 | 5.82116224e+00 1.62384323e+01 1.87508608e+01 4 5.39874379e+00 -1.43278203e+01 -1.88031757e+01 | 5.39874379e+00 -1.43278203e+01 -1.88031757e+01 5 -7.20681246e+00 -6.75102256e+00 -1.20413995e+00 | -7.20681246e+00 -6.75102256e+00 -1.20413995e+00 6 -4.01309357e+00 4.84041051e+00 1.25645483e+00 | -4.01309357e+00 4.84041051e+00 1.25645483e+00 7 5.82116224e+00 1.62384323e+01 1.87508608e+01 | 5.82116224e+00 1.62384323e+01 1.87508608e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ba, PBC = TTT (Configuration in file "config-Ba-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4911588.2453597635 2^p V(r_1,...,r_N) = 4911588.24535932 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.14080117e+06 9.40021052e+05 -5.41612417e+05 | 1.14080117e+06 9.40021052e+05 -5.41612417e+05 1 -8.30304487e+05 -1.38009989e+06 -5.29385036e+05 | -8.30304487e+05 -1.38009989e+06 -5.29385036e+05 2 -5.25778453e+05 6.41558297e+05 9.99098985e+05 | -5.25778453e+05 6.41558297e+05 9.99098985e+05 3 2.15281775e+05 -2.01479456e+05 7.18984682e+04 | 2.15281775e+05 -2.01479456e+05 7.18984682e+04 4 1.14080117e+06 9.40021052e+05 -5.41612417e+05 | 1.14080117e+06 9.40021052e+05 -5.41612417e+05 5 -8.30304487e+05 -1.38009989e+06 -5.29385036e+05 | -8.30304487e+05 -1.38009989e+06 -5.29385036e+05 6 -5.25778453e+05 6.41558297e+05 9.99098985e+05 | -5.25778453e+05 6.41558297e+05 9.99098985e+05 7 2.15281775e+05 -2.01479456e+05 7.18984682e+04 | 2.15281775e+05 -2.01479456e+05 7.18984682e+04 8 1.14080117e+06 9.40021052e+05 -5.41612417e+05 | 1.14080117e+06 9.40021052e+05 -5.41612417e+05 9 -8.30304487e+05 -1.38009989e+06 -5.29385036e+05 | -8.30304487e+05 -1.38009989e+06 -5.29385036e+05 10 -5.25778453e+05 6.41558297e+05 9.99098985e+05 | -5.25778453e+05 6.41558297e+05 9.99098985e+05 11 2.15281775e+05 -2.01479456e+05 7.18984682e+04 | 2.15281775e+05 -2.01479456e+05 7.18984682e+04 12 1.14080117e+06 9.40021052e+05 -5.41612417e+05 | 1.14080117e+06 9.40021052e+05 -5.41612417e+05 13 -8.30304487e+05 -1.38009989e+06 -5.29385036e+05 | -8.30304487e+05 -1.38009989e+06 -5.29385036e+05 14 -5.25778453e+05 6.41558297e+05 9.99098985e+05 | -5.25778453e+05 6.41558297e+05 9.99098985e+05 15 2.15281775e+05 -2.01479456e+05 7.18984682e+04 | 2.15281775e+05 -2.01479456e+05 7.18984682e+04 16 1.14080117e+06 9.40021052e+05 -5.41612417e+05 | 1.14080117e+06 9.40021052e+05 -5.41612417e+05 17 -8.30304487e+05 -1.38009989e+06 -5.29385036e+05 | -8.30304487e+05 -1.38009989e+06 -5.29385036e+05 18 -5.25778453e+05 6.41558297e+05 9.99098985e+05 | -5.25778453e+05 6.41558297e+05 9.99098985e+05 19 2.15281775e+05 -2.01479456e+05 7.18984682e+04 | 2.15281775e+05 -2.01479456e+05 7.18984682e+04 20 1.14080117e+06 9.40021052e+05 -5.41612417e+05 | 1.14080117e+06 9.40021052e+05 -5.41612417e+05 21 -8.30304487e+05 -1.38009989e+06 -5.29385036e+05 | -8.30304487e+05 -1.38009989e+06 -5.29385036e+05 22 -5.25778453e+05 6.41558297e+05 9.99098985e+05 | -5.25778453e+05 6.41558297e+05 9.99098985e+05 23 2.15281775e+05 -2.01479456e+05 7.18984682e+04 | 2.15281775e+05 -2.01479456e+05 7.18984682e+04 24 1.14080117e+06 9.40021052e+05 -5.41612417e+05 | 1.14080117e+06 9.40021052e+05 -5.41612417e+05 25 -8.30304487e+05 -1.38009989e+06 -5.29385036e+05 | -8.30304487e+05 -1.38009989e+06 -5.29385036e+05 26 -5.25778453e+05 6.41558297e+05 9.99098985e+05 | -5.25778453e+05 6.41558297e+05 9.99098985e+05 27 2.15281775e+05 -2.01479456e+05 7.18984682e+04 | 2.15281775e+05 -2.01479456e+05 7.18984682e+04 28 1.14080117e+06 9.40021052e+05 -5.41612417e+05 | 1.14080117e+06 9.40021052e+05 -5.41612417e+05 29 -8.30304487e+05 -1.38009989e+06 -5.29385036e+05 | -8.30304487e+05 -1.38009989e+06 -5.29385036e+05 30 -5.25778453e+05 6.41558297e+05 9.99098985e+05 | -5.25778453e+05 6.41558297e+05 9.99098985e+05 31 2.15281775e+05 -2.01479456e+05 7.18984682e+04 | 2.15281775e+05 -2.01479456e+05 7.18984682e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ba, PBC = TTF (Configuration in file "config-Ba-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 869778.4962488557 2^p V(r_1,...,r_N) = 869778.4962488702 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.43181201e+05 -5.98809135e+04 -1.57550059e+05 | 1.43181201e+05 -5.98809135e+04 -1.57550059e+05 1 -5.24070513e+04 1.93231966e+05 -2.87091787e+05 | -5.24070513e+04 1.93231966e+05 -2.87091787e+05 2 2.02286225e+05 -4.47222151e+05 2.90732348e+05 | 2.02286225e+05 -4.47222151e+05 2.90732348e+05 3 -2.93060374e+05 3.13871099e+05 1.53909497e+05 | -2.93060374e+05 3.13871099e+05 1.53909497e+05 4 1.43181201e+05 -5.98809135e+04 -1.57550059e+05 | 1.43181201e+05 -5.98809135e+04 -1.57550059e+05 5 -5.24070513e+04 1.93231966e+05 -2.87091787e+05 | -5.24070513e+04 1.93231966e+05 -2.87091787e+05 6 2.02286225e+05 -4.47222151e+05 2.90732348e+05 | 2.02286225e+05 -4.47222151e+05 2.90732348e+05 7 -2.93060374e+05 3.13871099e+05 1.53909497e+05 | -2.93060374e+05 3.13871099e+05 1.53909497e+05 8 1.43181201e+05 -5.98809135e+04 -1.57550059e+05 | 1.43181201e+05 -5.98809135e+04 -1.57550059e+05 9 -5.24070513e+04 1.93231966e+05 -2.87091787e+05 | -5.24070513e+04 1.93231966e+05 -2.87091787e+05 10 2.02286225e+05 -4.47222151e+05 2.90732348e+05 | 2.02286225e+05 -4.47222151e+05 2.90732348e+05 11 -2.93060374e+05 3.13871099e+05 1.53909497e+05 | -2.93060374e+05 3.13871099e+05 1.53909497e+05 12 1.43181201e+05 -5.98809135e+04 -1.57550059e+05 | 1.43181201e+05 -5.98809135e+04 -1.57550059e+05 13 -5.24070513e+04 1.93231966e+05 -2.87091787e+05 | -5.24070513e+04 1.93231966e+05 -2.87091787e+05 14 2.02286225e+05 -4.47222151e+05 2.90732348e+05 | 2.02286225e+05 -4.47222151e+05 2.90732348e+05 15 -2.93060374e+05 3.13871099e+05 1.53909497e+05 | -2.93060374e+05 3.13871099e+05 1.53909497e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ba, PBC = TFT (Configuration in file "config-Ba-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 659327.1570792843 2^p V(r_1,...,r_N) = 659327.1570792947 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.78022148e+05 -1.84761897e+05 1.51680895e+05 | -1.78022148e+05 -1.84761897e+05 1.51680895e+05 1 1.72003577e+05 2.03129682e+05 -6.02928201e+04 | 1.72003577e+05 2.03129682e+05 -6.02928201e+04 2 8.49161118e+04 -1.07505299e+05 -1.96835173e+05 | 8.49161118e+04 -1.07505299e+05 -1.96835173e+05 3 -7.88975409e+04 8.91375136e+04 1.05447098e+05 | -7.88975409e+04 8.91375136e+04 1.05447098e+05 4 -1.78022148e+05 -1.84761897e+05 1.51680895e+05 | -1.78022148e+05 -1.84761897e+05 1.51680895e+05 5 1.72003577e+05 2.03129682e+05 -6.02928201e+04 | 1.72003577e+05 2.03129682e+05 -6.02928201e+04 6 8.49161118e+04 -1.07505299e+05 -1.96835173e+05 | 8.49161118e+04 -1.07505299e+05 -1.96835173e+05 7 -7.88975409e+04 8.91375136e+04 1.05447098e+05 | -7.88975409e+04 8.91375136e+04 1.05447098e+05 8 -1.78022148e+05 -1.84761897e+05 1.51680895e+05 | -1.78022148e+05 -1.84761897e+05 1.51680895e+05 9 1.72003577e+05 2.03129682e+05 -6.02928201e+04 | 1.72003577e+05 2.03129682e+05 -6.02928201e+04 10 8.49161118e+04 -1.07505299e+05 -1.96835173e+05 | 8.49161118e+04 -1.07505299e+05 -1.96835173e+05 11 -7.88975409e+04 8.91375136e+04 1.05447098e+05 | -7.88975409e+04 8.91375136e+04 1.05447098e+05 12 -1.78022148e+05 -1.84761897e+05 1.51680895e+05 | -1.78022148e+05 -1.84761897e+05 1.51680895e+05 13 1.72003577e+05 2.03129682e+05 -6.02928201e+04 | 1.72003577e+05 2.03129682e+05 -6.02928201e+04 14 8.49161118e+04 -1.07505299e+05 -1.96835173e+05 | 8.49161118e+04 -1.07505299e+05 -1.96835173e+05 15 -7.88975409e+04 8.91375136e+04 1.05447098e+05 | -7.88975409e+04 8.91375136e+04 1.05447098e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ba, PBC = TFF (Configuration in file "config-Ba-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 763525.8458039757 2^p V(r_1,...,r_N) = 763525.8458039757 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.85804905e+05 -1.12760803e+06 -2.95637205e+05 | -9.85804905e+05 -1.12760803e+06 -2.95637205e+05 1 1.04379898e+06 9.74071923e+05 -2.19223417e+05 | 1.04379898e+06 9.74071923e+05 -2.19223417e+05 2 2.32198869e+05 -3.63706903e+05 1.70137401e+05 | 2.32198869e+05 -3.63706903e+05 1.70137401e+05 3 -2.90192946e+05 5.17243013e+05 3.44723221e+05 | -2.90192946e+05 5.17243013e+05 3.44723221e+05 4 -9.85804905e+05 -1.12760803e+06 -2.95637205e+05 | -9.85804905e+05 -1.12760803e+06 -2.95637205e+05 5 1.04379898e+06 9.74071923e+05 -2.19223417e+05 | 1.04379898e+06 9.74071923e+05 -2.19223417e+05 6 2.32198869e+05 -3.63706903e+05 1.70137401e+05 | 2.32198869e+05 -3.63706903e+05 1.70137401e+05 7 -2.90192946e+05 5.17243013e+05 3.44723221e+05 | -2.90192946e+05 5.17243013e+05 3.44723221e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ba, PBC = FTT (Configuration in file "config-Ba-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5603349.569279498 2^p V(r_1,...,r_N) = 5603349.569279447 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.11201190e+06 -3.55349613e+06 -4.25398871e+06 | -2.11201190e+06 -3.55349613e+06 -4.25398871e+06 1 2.02790981e+06 5.94822621e+05 -1.66049298e+06 | 2.02790981e+06 5.94822621e+05 -1.66049298e+06 2 1.43296966e+06 -8.55392358e+05 1.33414015e+06 | 1.43296966e+06 -8.55392358e+05 1.33414015e+06 3 -1.34886757e+06 3.81406587e+06 4.58034154e+06 | -1.34886757e+06 3.81406587e+06 4.58034154e+06 4 -2.11201190e+06 -3.55349613e+06 -4.25398871e+06 | -2.11201190e+06 -3.55349613e+06 -4.25398871e+06 5 2.02790981e+06 5.94822621e+05 -1.66049298e+06 | 2.02790981e+06 5.94822621e+05 -1.66049298e+06 6 1.43296966e+06 -8.55392358e+05 1.33414015e+06 | 1.43296966e+06 -8.55392358e+05 1.33414015e+06 7 -1.34886757e+06 3.81406587e+06 4.58034154e+06 | -1.34886757e+06 3.81406587e+06 4.58034154e+06 8 -2.11201190e+06 -3.55349613e+06 -4.25398871e+06 | -2.11201190e+06 -3.55349613e+06 -4.25398871e+06 9 2.02790981e+06 5.94822621e+05 -1.66049298e+06 | 2.02790981e+06 5.94822621e+05 -1.66049298e+06 10 1.43296966e+06 -8.55392358e+05 1.33414015e+06 | 1.43296966e+06 -8.55392358e+05 1.33414015e+06 11 -1.34886757e+06 3.81406587e+06 4.58034154e+06 | -1.34886757e+06 3.81406587e+06 4.58034154e+06 12 -2.11201190e+06 -3.55349613e+06 -4.25398871e+06 | -2.11201190e+06 -3.55349613e+06 -4.25398871e+06 13 2.02790981e+06 5.94822621e+05 -1.66049298e+06 | 2.02790981e+06 5.94822621e+05 -1.66049298e+06 14 1.43296966e+06 -8.55392358e+05 1.33414015e+06 | 1.43296966e+06 -8.55392358e+05 1.33414015e+06 15 -1.34886757e+06 3.81406587e+06 4.58034154e+06 | -1.34886757e+06 3.81406587e+06 4.58034154e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ba, PBC = FTF (Configuration in file "config-Ba-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 296848.46258363465 2^p V(r_1,...,r_N) = 296848.4625836342 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.26750281e+05 -1.83533934e+05 -1.42005713e+05 | -2.26750281e+05 -1.83533934e+05 -1.42005713e+05 1 2.02337275e+05 1.20302802e+05 -2.53135175e+05 | 2.02337275e+05 1.20302802e+05 -2.53135175e+05 2 1.39764669e+05 -2.02375837e+04 1.86391469e+05 | 1.39764669e+05 -2.02375837e+04 1.86391469e+05 3 -1.15351663e+05 8.34687159e+04 2.08749418e+05 | -1.15351663e+05 8.34687159e+04 2.08749418e+05 4 -2.26750281e+05 -1.83533934e+05 -1.42005713e+05 | -2.26750281e+05 -1.83533934e+05 -1.42005713e+05 5 2.02337275e+05 1.20302802e+05 -2.53135175e+05 | 2.02337275e+05 1.20302802e+05 -2.53135175e+05 6 1.39764669e+05 -2.02375837e+04 1.86391469e+05 | 1.39764669e+05 -2.02375837e+04 1.86391469e+05 7 -1.15351663e+05 8.34687159e+04 2.08749418e+05 | -1.15351663e+05 8.34687159e+04 2.08749418e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ba, PBC = FFT (Configuration in file "config-Ba-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1577281.0529015902 2^p V(r_1,...,r_N) = 1577281.0529015923 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.63809160e+06 -1.04054841e+06 -1.47732955e+06 | -1.63809160e+06 -1.04054841e+06 -1.47732955e+06 1 4.35784325e+05 1.32634929e+06 -1.38141843e+06 | 4.35784325e+05 1.32634929e+06 -1.38141843e+06 2 1.99294670e+06 -1.24028862e+06 2.42231738e+06 | 1.99294670e+06 -1.24028862e+06 2.42231738e+06 3 -7.90639424e+05 9.54487736e+05 4.36430599e+05 | -7.90639424e+05 9.54487736e+05 4.36430599e+05 4 -1.63809160e+06 -1.04054841e+06 -1.47732955e+06 | -1.63809160e+06 -1.04054841e+06 -1.47732955e+06 5 4.35784325e+05 1.32634929e+06 -1.38141843e+06 | 4.35784325e+05 1.32634929e+06 -1.38141843e+06 6 1.99294670e+06 -1.24028862e+06 2.42231738e+06 | 1.99294670e+06 -1.24028862e+06 2.42231738e+06 7 -7.90639424e+05 9.54487736e+05 4.36430599e+05 | -7.90639424e+05 9.54487736e+05 4.36430599e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Be, PBC = TTT (Configuration in file "config-Be-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -86.59154463030649 2^p V(r_1,...,r_N) = -86.59154463030676 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.41131937e+01 2.66126798e+00 -1.64660211e+01 | -1.41131937e+01 2.66126798e+00 -1.64660211e+01 1 7.75676478e-01 -7.45311877e-01 1.85555369e+00 | 7.75676478e-01 -7.45311877e-01 1.85555369e+00 2 1.69618751e+01 9.63652724e-01 1.48368967e+01 | 1.69618751e+01 9.63652724e-01 1.48368967e+01 3 -3.62435794e+00 -2.87960882e+00 -2.26429255e-01 | -3.62435794e+00 -2.87960882e+00 -2.26429255e-01 4 -1.41131937e+01 2.66126798e+00 -1.64660211e+01 | -1.41131937e+01 2.66126798e+00 -1.64660211e+01 5 7.75676478e-01 -7.45311877e-01 1.85555369e+00 | 7.75676478e-01 -7.45311877e-01 1.85555369e+00 6 1.69618751e+01 9.63652724e-01 1.48368967e+01 | 1.69618751e+01 9.63652724e-01 1.48368967e+01 7 -3.62435794e+00 -2.87960882e+00 -2.26429255e-01 | -3.62435794e+00 -2.87960882e+00 -2.26429255e-01 8 -1.41131937e+01 2.66126798e+00 -1.64660211e+01 | -1.41131937e+01 2.66126798e+00 -1.64660211e+01 9 7.75676478e-01 -7.45311877e-01 1.85555369e+00 | 7.75676478e-01 -7.45311877e-01 1.85555369e+00 10 1.69618751e+01 9.63652724e-01 1.48368967e+01 | 1.69618751e+01 9.63652724e-01 1.48368967e+01 11 -3.62435794e+00 -2.87960882e+00 -2.26429255e-01 | -3.62435794e+00 -2.87960882e+00 -2.26429255e-01 12 -1.41131937e+01 2.66126798e+00 -1.64660211e+01 | -1.41131937e+01 2.66126798e+00 -1.64660211e+01 13 7.75676478e-01 -7.45311877e-01 1.85555369e+00 | 7.75676478e-01 -7.45311877e-01 1.85555369e+00 14 1.69618751e+01 9.63652724e-01 1.48368967e+01 | 1.69618751e+01 9.63652724e-01 1.48368967e+01 15 -3.62435794e+00 -2.87960882e+00 -2.26429255e-01 | -3.62435794e+00 -2.87960882e+00 -2.26429255e-01 16 -1.41131937e+01 2.66126798e+00 -1.64660211e+01 | -1.41131937e+01 2.66126798e+00 -1.64660211e+01 17 7.75676478e-01 -7.45311877e-01 1.85555369e+00 | 7.75676478e-01 -7.45311877e-01 1.85555369e+00 18 1.69618751e+01 9.63652724e-01 1.48368967e+01 | 1.69618751e+01 9.63652724e-01 1.48368967e+01 19 -3.62435794e+00 -2.87960882e+00 -2.26429255e-01 | -3.62435794e+00 -2.87960882e+00 -2.26429255e-01 20 -1.41131937e+01 2.66126798e+00 -1.64660211e+01 | -1.41131937e+01 2.66126798e+00 -1.64660211e+01 21 7.75676478e-01 -7.45311877e-01 1.85555369e+00 | 7.75676478e-01 -7.45311877e-01 1.85555369e+00 22 1.69618751e+01 9.63652724e-01 1.48368967e+01 | 1.69618751e+01 9.63652724e-01 1.48368967e+01 23 -3.62435794e+00 -2.87960882e+00 -2.26429255e-01 | -3.62435794e+00 -2.87960882e+00 -2.26429255e-01 24 -1.41131937e+01 2.66126798e+00 -1.64660211e+01 | -1.41131937e+01 2.66126798e+00 -1.64660211e+01 25 7.75676478e-01 -7.45311877e-01 1.85555369e+00 | 7.75676478e-01 -7.45311877e-01 1.85555369e+00 26 1.69618751e+01 9.63652724e-01 1.48368967e+01 | 1.69618751e+01 9.63652724e-01 1.48368967e+01 27 -3.62435794e+00 -2.87960882e+00 -2.26429255e-01 | -3.62435794e+00 -2.87960882e+00 -2.26429255e-01 28 -1.41131937e+01 2.66126798e+00 -1.64660211e+01 | -1.41131937e+01 2.66126798e+00 -1.64660211e+01 29 7.75676478e-01 -7.45311877e-01 1.85555369e+00 | 7.75676478e-01 -7.45311877e-01 1.85555369e+00 30 1.69618751e+01 9.63652724e-01 1.48368967e+01 | 1.69618751e+01 9.63652724e-01 1.48368967e+01 31 -3.62435794e+00 -2.87960882e+00 -2.26429255e-01 | -3.62435794e+00 -2.87960882e+00 -2.26429255e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Be, PBC = TTF (Configuration in file "config-Be-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -30.54317040091755 2^p V(r_1,...,r_N) = -30.54317040091735 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.82513891e+00 -3.28651737e+00 -7.70516585e-01 | -2.82513891e+00 -3.28651737e+00 -7.70516585e-01 1 -1.47430190e+00 1.36896923e+00 -2.05661696e+00 | -1.47430190e+00 1.36896923e+00 -2.05661696e+00 2 8.62428311e-01 -1.99482500e-01 -7.48809689e-01 | 8.62428311e-01 -1.99482500e-01 -7.48809689e-01 3 3.43701250e+00 2.11703064e+00 3.57594324e+00 | 3.43701250e+00 2.11703064e+00 3.57594324e+00 4 -2.82513891e+00 -3.28651737e+00 -7.70516585e-01 | -2.82513891e+00 -3.28651737e+00 -7.70516585e-01 5 -1.47430190e+00 1.36896923e+00 -2.05661696e+00 | -1.47430190e+00 1.36896923e+00 -2.05661696e+00 6 8.62428311e-01 -1.99482500e-01 -7.48809689e-01 | 8.62428311e-01 -1.99482500e-01 -7.48809689e-01 7 3.43701250e+00 2.11703064e+00 3.57594324e+00 | 3.43701250e+00 2.11703064e+00 3.57594324e+00 8 -2.82513891e+00 -3.28651737e+00 -7.70516585e-01 | -2.82513891e+00 -3.28651737e+00 -7.70516585e-01 9 -1.47430190e+00 1.36896923e+00 -2.05661696e+00 | -1.47430190e+00 1.36896923e+00 -2.05661696e+00 10 8.62428311e-01 -1.99482500e-01 -7.48809689e-01 | 8.62428311e-01 -1.99482500e-01 -7.48809689e-01 11 3.43701250e+00 2.11703064e+00 3.57594324e+00 | 3.43701250e+00 2.11703064e+00 3.57594324e+00 12 -2.82513891e+00 -3.28651737e+00 -7.70516585e-01 | -2.82513891e+00 -3.28651737e+00 -7.70516585e-01 13 -1.47430190e+00 1.36896923e+00 -2.05661696e+00 | -1.47430190e+00 1.36896923e+00 -2.05661696e+00 14 8.62428311e-01 -1.99482500e-01 -7.48809689e-01 | 8.62428311e-01 -1.99482500e-01 -7.48809689e-01 15 3.43701250e+00 2.11703064e+00 3.57594324e+00 | 3.43701250e+00 2.11703064e+00 3.57594324e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Be, PBC = TFT (Configuration in file "config-Be-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -31.93585283616898 2^p V(r_1,...,r_N) = -31.9358528361689 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.60868065e+00 -1.22398001e+00 -2.20154414e-01 | 3.60868065e+00 -1.22398001e+00 -2.20154414e-01 1 -1.98488966e+00 1.16888557e+00 -2.25819549e+00 | -1.98488966e+00 1.16888557e+00 -2.25819549e+00 2 -4.30608896e-01 1.78185803e+00 -3.27263493e-01 | -4.30608896e-01 1.78185803e+00 -3.27263493e-01 3 -1.19318210e+00 -1.72676358e+00 2.80561339e+00 | -1.19318210e+00 -1.72676358e+00 2.80561339e+00 4 3.60868065e+00 -1.22398001e+00 -2.20154414e-01 | 3.60868065e+00 -1.22398001e+00 -2.20154414e-01 5 -1.98488966e+00 1.16888557e+00 -2.25819549e+00 | -1.98488966e+00 1.16888557e+00 -2.25819549e+00 6 -4.30608896e-01 1.78185803e+00 -3.27263493e-01 | -4.30608896e-01 1.78185803e+00 -3.27263493e-01 7 -1.19318210e+00 -1.72676358e+00 2.80561339e+00 | -1.19318210e+00 -1.72676358e+00 2.80561339e+00 8 3.60868065e+00 -1.22398001e+00 -2.20154414e-01 | 3.60868065e+00 -1.22398001e+00 -2.20154414e-01 9 -1.98488966e+00 1.16888557e+00 -2.25819549e+00 | -1.98488966e+00 1.16888557e+00 -2.25819549e+00 10 -4.30608896e-01 1.78185803e+00 -3.27263493e-01 | -4.30608896e-01 1.78185803e+00 -3.27263493e-01 11 -1.19318210e+00 -1.72676358e+00 2.80561339e+00 | -1.19318210e+00 -1.72676358e+00 2.80561339e+00 12 3.60868065e+00 -1.22398001e+00 -2.20154414e-01 | 3.60868065e+00 -1.22398001e+00 -2.20154414e-01 13 -1.98488966e+00 1.16888557e+00 -2.25819549e+00 | -1.98488966e+00 1.16888557e+00 -2.25819549e+00 14 -4.30608896e-01 1.78185803e+00 -3.27263493e-01 | -4.30608896e-01 1.78185803e+00 -3.27263493e-01 15 -1.19318210e+00 -1.72676358e+00 2.80561339e+00 | -1.19318210e+00 -1.72676358e+00 2.80561339e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Be, PBC = TFF (Configuration in file "config-Be-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.321738069239424 2^p V(r_1,...,r_N) = -1.3217380692394174 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.54338559e+00 -5.98029789e+00 -2.54197035e+00 | 3.54338559e+00 -5.98029789e+00 -2.54197035e+00 1 9.72993871e-01 2.44302897e+01 -3.60239980e+01 | 9.72993871e-01 2.44302897e+01 -3.60239980e+01 2 1.69805400e+00 -2.71878716e+01 3.56076085e+01 | 1.69805400e+00 -2.71878716e+01 3.56076085e+01 3 -6.21443346e+00 8.73787979e+00 2.95835988e+00 | -6.21443346e+00 8.73787979e+00 2.95835988e+00 4 3.54338559e+00 -5.98029789e+00 -2.54197035e+00 | 3.54338559e+00 -5.98029789e+00 -2.54197035e+00 5 9.72993871e-01 2.44302897e+01 -3.60239980e+01 | 9.72993871e-01 2.44302897e+01 -3.60239980e+01 6 1.69805400e+00 -2.71878716e+01 3.56076085e+01 | 1.69805400e+00 -2.71878716e+01 3.56076085e+01 7 -6.21443346e+00 8.73787979e+00 2.95835988e+00 | -6.21443346e+00 8.73787979e+00 2.95835988e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Be, PBC = FTT (Configuration in file "config-Be-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -26.765559681062175 2^p V(r_1,...,r_N) = -26.765559681062015 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.06706526e+01 1.85845224e-01 -1.45614238e+01 | -1.06706526e+01 1.85845224e-01 -1.45614238e+01 1 -9.45264717e-01 2.03438715e+00 -1.04178798e+00 | -9.45264717e-01 2.03438715e+00 -1.04178798e+00 2 1.00641286e+01 -9.37683023e-01 1.42782340e+01 | 1.00641286e+01 -9.37683023e-01 1.42782340e+01 3 1.55178870e+00 -1.28254935e+00 1.32497779e+00 | 1.55178870e+00 -1.28254935e+00 1.32497779e+00 4 -1.06706526e+01 1.85845224e-01 -1.45614238e+01 | -1.06706526e+01 1.85845224e-01 -1.45614238e+01 5 -9.45264717e-01 2.03438715e+00 -1.04178798e+00 | -9.45264717e-01 2.03438715e+00 -1.04178798e+00 6 1.00641286e+01 -9.37683023e-01 1.42782340e+01 | 1.00641286e+01 -9.37683023e-01 1.42782340e+01 7 1.55178870e+00 -1.28254935e+00 1.32497779e+00 | 1.55178870e+00 -1.28254935e+00 1.32497779e+00 8 -1.06706526e+01 1.85845224e-01 -1.45614238e+01 | -1.06706526e+01 1.85845224e-01 -1.45614238e+01 9 -9.45264717e-01 2.03438715e+00 -1.04178798e+00 | -9.45264717e-01 2.03438715e+00 -1.04178798e+00 10 1.00641286e+01 -9.37683023e-01 1.42782340e+01 | 1.00641286e+01 -9.37683023e-01 1.42782340e+01 11 1.55178870e+00 -1.28254935e+00 1.32497779e+00 | 1.55178870e+00 -1.28254935e+00 1.32497779e+00 12 -1.06706526e+01 1.85845224e-01 -1.45614238e+01 | -1.06706526e+01 1.85845224e-01 -1.45614238e+01 13 -9.45264717e-01 2.03438715e+00 -1.04178798e+00 | -9.45264717e-01 2.03438715e+00 -1.04178798e+00 14 1.00641286e+01 -9.37683023e-01 1.42782340e+01 | 1.00641286e+01 -9.37683023e-01 1.42782340e+01 15 1.55178870e+00 -1.28254935e+00 1.32497779e+00 | 1.55178870e+00 -1.28254935e+00 1.32497779e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Be, PBC = FTF (Configuration in file "config-Be-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -8.201732813965416 2^p V(r_1,...,r_N) = -8.201732813965407 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.22569321e+00 -8.04324588e+00 -1.26408597e+01 | -5.22569321e+00 -8.04324588e+00 -1.26408597e+01 1 4.84505199e+00 1.54145214e+00 -3.17779577e+00 | 4.84505199e+00 1.54145214e+00 -3.17779577e+00 2 6.60909519e+00 -1.67752582e+00 6.26845817e+00 | 6.60909519e+00 -1.67752582e+00 6.26845817e+00 3 -6.22845397e+00 8.17931956e+00 9.55019725e+00 | -6.22845397e+00 8.17931956e+00 9.55019725e+00 4 -5.22569321e+00 -8.04324588e+00 -1.26408597e+01 | -5.22569321e+00 -8.04324588e+00 -1.26408597e+01 5 4.84505199e+00 1.54145214e+00 -3.17779577e+00 | 4.84505199e+00 1.54145214e+00 -3.17779577e+00 6 6.60909519e+00 -1.67752582e+00 6.26845817e+00 | 6.60909519e+00 -1.67752582e+00 6.26845817e+00 7 -6.22845397e+00 8.17931956e+00 9.55019725e+00 | -6.22845397e+00 8.17931956e+00 9.55019725e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Be, PBC = FFT (Configuration in file "config-Be-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.8439308014256923 2^p V(r_1,...,r_N) = -3.84393080142568 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.47260755e+00 -6.02731965e+00 4.28703865e+00 | -1.47260755e+00 -6.02731965e+00 4.28703865e+00 1 1.57790248e+01 6.35794428e+00 1.63702863e+01 | 1.57790248e+01 6.35794428e+00 1.63702863e+01 2 1.01793687e+01 -8.56738535e+00 -7.85142732e-01 | 1.01793687e+01 -8.56738535e+00 -7.85142732e-01 3 -2.44857859e+01 8.23676072e+00 -1.98721823e+01 | -2.44857859e+01 8.23676072e+00 -1.98721823e+01 4 -1.47260755e+00 -6.02731965e+00 4.28703865e+00 | -1.47260755e+00 -6.02731965e+00 4.28703865e+00 5 1.57790248e+01 6.35794428e+00 1.63702863e+01 | 1.57790248e+01 6.35794428e+00 1.63702863e+01 6 1.01793687e+01 -8.56738535e+00 -7.85142732e-01 | 1.01793687e+01 -8.56738535e+00 -7.85142732e-01 7 -2.44857859e+01 8.23676072e+00 -1.98721823e+01 | -2.44857859e+01 8.23676072e+00 -1.98721823e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bh, PBC = TTT (Configuration in file "config-Bh-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 54310.53744181107 2^p V(r_1,...,r_N) = 54310.5374418099 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.19106137e+04 2.12514581e+04 1.18834065e+04 | 1.19106137e+04 2.12514581e+04 1.18834065e+04 1 -1.31353542e+04 -1.43291713e+04 3.42046720e+03 | -1.31353542e+04 -1.43291713e+04 3.42046720e+03 2 9.19588090e+02 4.66010255e+03 -3.21380085e+03 | 9.19588090e+02 4.66010255e+03 -3.21380085e+03 3 3.05152357e+02 -1.15823894e+04 -1.20900729e+04 | 3.05152357e+02 -1.15823894e+04 -1.20900729e+04 4 1.19106137e+04 2.12514581e+04 1.18834065e+04 | 1.19106137e+04 2.12514581e+04 1.18834065e+04 5 -1.31353542e+04 -1.43291713e+04 3.42046720e+03 | -1.31353542e+04 -1.43291713e+04 3.42046720e+03 6 9.19588090e+02 4.66010255e+03 -3.21380085e+03 | 9.19588090e+02 4.66010255e+03 -3.21380085e+03 7 3.05152357e+02 -1.15823894e+04 -1.20900729e+04 | 3.05152357e+02 -1.15823894e+04 -1.20900729e+04 8 1.19106137e+04 2.12514581e+04 1.18834065e+04 | 1.19106137e+04 2.12514581e+04 1.18834065e+04 9 -1.31353542e+04 -1.43291713e+04 3.42046720e+03 | -1.31353542e+04 -1.43291713e+04 3.42046720e+03 10 9.19588090e+02 4.66010255e+03 -3.21380085e+03 | 9.19588090e+02 4.66010255e+03 -3.21380085e+03 11 3.05152357e+02 -1.15823894e+04 -1.20900729e+04 | 3.05152357e+02 -1.15823894e+04 -1.20900729e+04 12 1.19106137e+04 2.12514581e+04 1.18834065e+04 | 1.19106137e+04 2.12514581e+04 1.18834065e+04 13 -1.31353542e+04 -1.43291713e+04 3.42046720e+03 | -1.31353542e+04 -1.43291713e+04 3.42046720e+03 14 9.19588090e+02 4.66010255e+03 -3.21380085e+03 | 9.19588090e+02 4.66010255e+03 -3.21380085e+03 15 3.05152357e+02 -1.15823894e+04 -1.20900729e+04 | 3.05152357e+02 -1.15823894e+04 -1.20900729e+04 16 1.19106137e+04 2.12514581e+04 1.18834065e+04 | 1.19106137e+04 2.12514581e+04 1.18834065e+04 17 -1.31353542e+04 -1.43291713e+04 3.42046720e+03 | -1.31353542e+04 -1.43291713e+04 3.42046720e+03 18 9.19588090e+02 4.66010255e+03 -3.21380085e+03 | 9.19588090e+02 4.66010255e+03 -3.21380085e+03 19 3.05152357e+02 -1.15823894e+04 -1.20900729e+04 | 3.05152357e+02 -1.15823894e+04 -1.20900729e+04 20 1.19106137e+04 2.12514581e+04 1.18834065e+04 | 1.19106137e+04 2.12514581e+04 1.18834065e+04 21 -1.31353542e+04 -1.43291713e+04 3.42046720e+03 | -1.31353542e+04 -1.43291713e+04 3.42046720e+03 22 9.19588090e+02 4.66010255e+03 -3.21380085e+03 | 9.19588090e+02 4.66010255e+03 -3.21380085e+03 23 3.05152357e+02 -1.15823894e+04 -1.20900729e+04 | 3.05152357e+02 -1.15823894e+04 -1.20900729e+04 24 1.19106137e+04 2.12514581e+04 1.18834065e+04 | 1.19106137e+04 2.12514581e+04 1.18834065e+04 25 -1.31353542e+04 -1.43291713e+04 3.42046720e+03 | -1.31353542e+04 -1.43291713e+04 3.42046720e+03 26 9.19588090e+02 4.66010255e+03 -3.21380085e+03 | 9.19588090e+02 4.66010255e+03 -3.21380085e+03 27 3.05152357e+02 -1.15823894e+04 -1.20900729e+04 | 3.05152357e+02 -1.15823894e+04 -1.20900729e+04 28 1.19106137e+04 2.12514581e+04 1.18834065e+04 | 1.19106137e+04 2.12514581e+04 1.18834065e+04 29 -1.31353542e+04 -1.43291713e+04 3.42046720e+03 | -1.31353542e+04 -1.43291713e+04 3.42046720e+03 30 9.19588090e+02 4.66010255e+03 -3.21380085e+03 | 9.19588090e+02 4.66010255e+03 -3.21380085e+03 31 3.05152357e+02 -1.15823894e+04 -1.20900729e+04 | 3.05152357e+02 -1.15823894e+04 -1.20900729e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bh, PBC = TTF (Configuration in file "config-Bh-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 14601.606977520434 2^p V(r_1,...,r_N) = 14601.606977520401 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.32275477e+02 2.06208946e+03 -2.80988447e+03 | 1.32275477e+02 2.06208946e+03 -2.80988447e+03 1 6.40722432e+03 -3.50271302e+03 -1.32466575e+04 | 6.40722432e+03 -3.50271302e+03 -1.32466575e+04 2 6.02638469e+02 3.94606425e+03 6.40309152e+03 | 6.02638469e+02 3.94606425e+03 6.40309152e+03 3 -7.14213827e+03 -2.50544069e+03 9.65345043e+03 | -7.14213827e+03 -2.50544069e+03 9.65345043e+03 4 1.32275477e+02 2.06208946e+03 -2.80988447e+03 | 1.32275477e+02 2.06208946e+03 -2.80988447e+03 5 6.40722432e+03 -3.50271302e+03 -1.32466575e+04 | 6.40722432e+03 -3.50271302e+03 -1.32466575e+04 6 6.02638469e+02 3.94606425e+03 6.40309152e+03 | 6.02638469e+02 3.94606425e+03 6.40309152e+03 7 -7.14213827e+03 -2.50544069e+03 9.65345043e+03 | -7.14213827e+03 -2.50544069e+03 9.65345043e+03 8 1.32275477e+02 2.06208946e+03 -2.80988447e+03 | 1.32275477e+02 2.06208946e+03 -2.80988447e+03 9 6.40722432e+03 -3.50271302e+03 -1.32466575e+04 | 6.40722432e+03 -3.50271302e+03 -1.32466575e+04 10 6.02638469e+02 3.94606425e+03 6.40309152e+03 | 6.02638469e+02 3.94606425e+03 6.40309152e+03 11 -7.14213827e+03 -2.50544069e+03 9.65345043e+03 | -7.14213827e+03 -2.50544069e+03 9.65345043e+03 12 1.32275477e+02 2.06208946e+03 -2.80988447e+03 | 1.32275477e+02 2.06208946e+03 -2.80988447e+03 13 6.40722432e+03 -3.50271302e+03 -1.32466575e+04 | 6.40722432e+03 -3.50271302e+03 -1.32466575e+04 14 6.02638469e+02 3.94606425e+03 6.40309152e+03 | 6.02638469e+02 3.94606425e+03 6.40309152e+03 15 -7.14213827e+03 -2.50544069e+03 9.65345043e+03 | -7.14213827e+03 -2.50544069e+03 9.65345043e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bh, PBC = TFT (Configuration in file "config-Bh-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 12478.816909579495 2^p V(r_1,...,r_N) = 12478.816909579438 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.91514395e+03 -1.86128013e+03 -1.92578369e+03 | -5.91514395e+03 -1.86128013e+03 -1.92578369e+03 1 -3.51112913e+03 2.46150939e+03 -4.09066990e+03 | -3.51112913e+03 2.46150939e+03 -4.09066990e+03 2 4.28627216e+03 -2.43520429e+03 3.15613357e+03 | 4.28627216e+03 -2.43520429e+03 3.15613357e+03 3 5.14000092e+03 1.83497503e+03 2.86032002e+03 | 5.14000092e+03 1.83497503e+03 2.86032002e+03 4 -5.91514395e+03 -1.86128013e+03 -1.92578369e+03 | -5.91514395e+03 -1.86128013e+03 -1.92578369e+03 5 -3.51112913e+03 2.46150939e+03 -4.09066990e+03 | -3.51112913e+03 2.46150939e+03 -4.09066990e+03 6 4.28627216e+03 -2.43520429e+03 3.15613357e+03 | 4.28627216e+03 -2.43520429e+03 3.15613357e+03 7 5.14000092e+03 1.83497503e+03 2.86032002e+03 | 5.14000092e+03 1.83497503e+03 2.86032002e+03 8 -5.91514395e+03 -1.86128013e+03 -1.92578369e+03 | -5.91514395e+03 -1.86128013e+03 -1.92578369e+03 9 -3.51112913e+03 2.46150939e+03 -4.09066990e+03 | -3.51112913e+03 2.46150939e+03 -4.09066990e+03 10 4.28627216e+03 -2.43520429e+03 3.15613357e+03 | 4.28627216e+03 -2.43520429e+03 3.15613357e+03 11 5.14000092e+03 1.83497503e+03 2.86032002e+03 | 5.14000092e+03 1.83497503e+03 2.86032002e+03 12 -5.91514395e+03 -1.86128013e+03 -1.92578369e+03 | -5.91514395e+03 -1.86128013e+03 -1.92578369e+03 13 -3.51112913e+03 2.46150939e+03 -4.09066990e+03 | -3.51112913e+03 2.46150939e+03 -4.09066990e+03 14 4.28627216e+03 -2.43520429e+03 3.15613357e+03 | 4.28627216e+03 -2.43520429e+03 3.15613357e+03 15 5.14000092e+03 1.83497503e+03 2.86032002e+03 | 5.14000092e+03 1.83497503e+03 2.86032002e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bh, PBC = TFF (Configuration in file "config-Bh-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9438.125843976362 2^p V(r_1,...,r_N) = 9438.125843976364 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.20599181e+04 -2.32413426e+03 -1.55254878e+04 | -1.20599181e+04 -2.32413426e+03 -1.55254878e+04 1 -1.42818699e+03 3.75475939e+03 -3.85366648e+03 | -1.42818699e+03 3.75475939e+03 -3.85366648e+03 2 1.44706376e+04 -6.59439142e+03 1.41558556e+04 | 1.44706376e+04 -6.59439142e+03 1.41558556e+04 3 -9.82532535e+02 5.16376629e+03 5.22329873e+03 | -9.82532535e+02 5.16376629e+03 5.22329873e+03 4 -1.20599181e+04 -2.32413426e+03 -1.55254878e+04 | -1.20599181e+04 -2.32413426e+03 -1.55254878e+04 5 -1.42818699e+03 3.75475939e+03 -3.85366648e+03 | -1.42818699e+03 3.75475939e+03 -3.85366648e+03 6 1.44706376e+04 -6.59439142e+03 1.41558556e+04 | 1.44706376e+04 -6.59439142e+03 1.41558556e+04 7 -9.82532535e+02 5.16376629e+03 5.22329873e+03 | -9.82532535e+02 5.16376629e+03 5.22329873e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bh, PBC = FTT (Configuration in file "config-Bh-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 14156.91133009899 2^p V(r_1,...,r_N) = 14156.911330098967 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.64703482e+03 -5.60210178e+03 8.37372633e+03 | -3.64703482e+03 -5.60210178e+03 8.37372633e+03 1 3.01100620e+03 -1.95394598e+03 2.14915946e+03 | 3.01100620e+03 -1.95394598e+03 2.14915946e+03 2 4.62875357e+03 1.67022102e+03 -3.35918682e+03 | 4.62875357e+03 1.67022102e+03 -3.35918682e+03 3 -3.99272495e+03 5.88582674e+03 -7.16369897e+03 | -3.99272495e+03 5.88582674e+03 -7.16369897e+03 4 -3.64703482e+03 -5.60210178e+03 8.37372633e+03 | -3.64703482e+03 -5.60210178e+03 8.37372633e+03 5 3.01100620e+03 -1.95394598e+03 2.14915946e+03 | 3.01100620e+03 -1.95394598e+03 2.14915946e+03 6 4.62875357e+03 1.67022102e+03 -3.35918682e+03 | 4.62875357e+03 1.67022102e+03 -3.35918682e+03 7 -3.99272495e+03 5.88582674e+03 -7.16369897e+03 | -3.99272495e+03 5.88582674e+03 -7.16369897e+03 8 -3.64703482e+03 -5.60210178e+03 8.37372633e+03 | -3.64703482e+03 -5.60210178e+03 8.37372633e+03 9 3.01100620e+03 -1.95394598e+03 2.14915946e+03 | 3.01100620e+03 -1.95394598e+03 2.14915946e+03 10 4.62875357e+03 1.67022102e+03 -3.35918682e+03 | 4.62875357e+03 1.67022102e+03 -3.35918682e+03 11 -3.99272495e+03 5.88582674e+03 -7.16369897e+03 | -3.99272495e+03 5.88582674e+03 -7.16369897e+03 12 -3.64703482e+03 -5.60210178e+03 8.37372633e+03 | -3.64703482e+03 -5.60210178e+03 8.37372633e+03 13 3.01100620e+03 -1.95394598e+03 2.14915946e+03 | 3.01100620e+03 -1.95394598e+03 2.14915946e+03 14 4.62875357e+03 1.67022102e+03 -3.35918682e+03 | 4.62875357e+03 1.67022102e+03 -3.35918682e+03 15 -3.99272495e+03 5.88582674e+03 -7.16369897e+03 | -3.99272495e+03 5.88582674e+03 -7.16369897e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bh, PBC = FTF (Configuration in file "config-Bh-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1695.5478393334993 2^p V(r_1,...,r_N) = 1695.5478393335 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.27720573e+03 1.74960163e+02 -8.77603493e+02 | -1.27720573e+03 1.74960163e+02 -8.77603493e+02 1 1.37881683e+03 -4.05580539e+02 -1.57911926e+03 | 1.37881683e+03 -4.05580539e+02 -1.57911926e+03 2 1.49072707e+03 6.30543170e+02 1.22823306e+03 | 1.49072707e+03 6.30543170e+02 1.22823306e+03 3 -1.59233817e+03 -3.99922794e+02 1.22848969e+03 | -1.59233817e+03 -3.99922794e+02 1.22848969e+03 4 -1.27720573e+03 1.74960163e+02 -8.77603493e+02 | -1.27720573e+03 1.74960163e+02 -8.77603493e+02 5 1.37881683e+03 -4.05580539e+02 -1.57911926e+03 | 1.37881683e+03 -4.05580539e+02 -1.57911926e+03 6 1.49072707e+03 6.30543170e+02 1.22823306e+03 | 1.49072707e+03 6.30543170e+02 1.22823306e+03 7 -1.59233817e+03 -3.99922794e+02 1.22848969e+03 | -1.59233817e+03 -3.99922794e+02 1.22848969e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bh, PBC = FFT (Configuration in file "config-Bh-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7693.1459354222925 2^p V(r_1,...,r_N) = 7693.145935422288 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.57377052e+03 -3.35423948e+03 -2.70190835e+03 | -1.57377052e+03 -3.35423948e+03 -2.70190835e+03 1 9.67904034e+03 4.55299361e+03 -1.09321003e+04 | 9.67904034e+03 4.55299361e+03 -1.09321003e+04 2 5.64257057e+03 -6.00301753e+03 2.66880985e+03 | 5.64257057e+03 -6.00301753e+03 2.66880985e+03 3 -1.37478404e+04 4.80426340e+03 1.09651988e+04 | -1.37478404e+04 4.80426340e+03 1.09651988e+04 4 -1.57377052e+03 -3.35423948e+03 -2.70190835e+03 | -1.57377052e+03 -3.35423948e+03 -2.70190835e+03 5 9.67904034e+03 4.55299361e+03 -1.09321003e+04 | 9.67904034e+03 4.55299361e+03 -1.09321003e+04 6 5.64257057e+03 -6.00301753e+03 2.66880985e+03 | 5.64257057e+03 -6.00301753e+03 2.66880985e+03 7 -1.37478404e+04 4.80426340e+03 1.09651988e+04 | -1.37478404e+04 4.80426340e+03 1.09651988e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bi, PBC = TTT (Configuration in file "config-Bi-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 54584.873477893685 2^p V(r_1,...,r_N) = 54584.873477893525 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.34952235e+03 -6.09004858e+02 1.90023974e+03 | 4.34952235e+03 -6.09004858e+02 1.90023974e+03 1 -4.42686616e+03 -7.71659819e+03 -1.29800401e+04 | -4.42686616e+03 -7.71659819e+03 -1.29800401e+04 2 -1.20660938e+04 1.68740895e+04 6.99241277e+03 | -1.20660938e+04 1.68740895e+04 6.99241277e+03 3 1.21434376e+04 -8.54848649e+03 4.08738761e+03 | 1.21434376e+04 -8.54848649e+03 4.08738761e+03 4 4.34952235e+03 -6.09004858e+02 1.90023974e+03 | 4.34952235e+03 -6.09004858e+02 1.90023974e+03 5 -4.42686616e+03 -7.71659819e+03 -1.29800401e+04 | -4.42686616e+03 -7.71659819e+03 -1.29800401e+04 6 -1.20660938e+04 1.68740895e+04 6.99241277e+03 | -1.20660938e+04 1.68740895e+04 6.99241277e+03 7 1.21434376e+04 -8.54848649e+03 4.08738761e+03 | 1.21434376e+04 -8.54848649e+03 4.08738761e+03 8 4.34952235e+03 -6.09004858e+02 1.90023974e+03 | 4.34952235e+03 -6.09004858e+02 1.90023974e+03 9 -4.42686616e+03 -7.71659819e+03 -1.29800401e+04 | -4.42686616e+03 -7.71659819e+03 -1.29800401e+04 10 -1.20660938e+04 1.68740895e+04 6.99241277e+03 | -1.20660938e+04 1.68740895e+04 6.99241277e+03 11 1.21434376e+04 -8.54848649e+03 4.08738761e+03 | 1.21434376e+04 -8.54848649e+03 4.08738761e+03 12 4.34952235e+03 -6.09004858e+02 1.90023974e+03 | 4.34952235e+03 -6.09004858e+02 1.90023974e+03 13 -4.42686616e+03 -7.71659819e+03 -1.29800401e+04 | -4.42686616e+03 -7.71659819e+03 -1.29800401e+04 14 -1.20660938e+04 1.68740895e+04 6.99241277e+03 | -1.20660938e+04 1.68740895e+04 6.99241277e+03 15 1.21434376e+04 -8.54848649e+03 4.08738761e+03 | 1.21434376e+04 -8.54848649e+03 4.08738761e+03 16 4.34952235e+03 -6.09004858e+02 1.90023974e+03 | 4.34952235e+03 -6.09004858e+02 1.90023974e+03 17 -4.42686616e+03 -7.71659819e+03 -1.29800401e+04 | -4.42686616e+03 -7.71659819e+03 -1.29800401e+04 18 -1.20660938e+04 1.68740895e+04 6.99241277e+03 | -1.20660938e+04 1.68740895e+04 6.99241277e+03 19 1.21434376e+04 -8.54848649e+03 4.08738761e+03 | 1.21434376e+04 -8.54848649e+03 4.08738761e+03 20 4.34952235e+03 -6.09004858e+02 1.90023974e+03 | 4.34952235e+03 -6.09004858e+02 1.90023974e+03 21 -4.42686616e+03 -7.71659819e+03 -1.29800401e+04 | -4.42686616e+03 -7.71659819e+03 -1.29800401e+04 22 -1.20660938e+04 1.68740895e+04 6.99241277e+03 | -1.20660938e+04 1.68740895e+04 6.99241277e+03 23 1.21434376e+04 -8.54848649e+03 4.08738761e+03 | 1.21434376e+04 -8.54848649e+03 4.08738761e+03 24 4.34952235e+03 -6.09004858e+02 1.90023974e+03 | 4.34952235e+03 -6.09004858e+02 1.90023974e+03 25 -4.42686616e+03 -7.71659819e+03 -1.29800401e+04 | -4.42686616e+03 -7.71659819e+03 -1.29800401e+04 26 -1.20660938e+04 1.68740895e+04 6.99241277e+03 | -1.20660938e+04 1.68740895e+04 6.99241277e+03 27 1.21434376e+04 -8.54848649e+03 4.08738761e+03 | 1.21434376e+04 -8.54848649e+03 4.08738761e+03 28 4.34952235e+03 -6.09004858e+02 1.90023974e+03 | 4.34952235e+03 -6.09004858e+02 1.90023974e+03 29 -4.42686616e+03 -7.71659819e+03 -1.29800401e+04 | -4.42686616e+03 -7.71659819e+03 -1.29800401e+04 30 -1.20660938e+04 1.68740895e+04 6.99241277e+03 | -1.20660938e+04 1.68740895e+04 6.99241277e+03 31 1.21434376e+04 -8.54848649e+03 4.08738761e+03 | 1.21434376e+04 -8.54848649e+03 4.08738761e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bi, PBC = TTF (Configuration in file "config-Bi-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 29582.04270371613 2^p V(r_1,...,r_N) = 29582.04270371639 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.37185578e+03 -1.09222736e+04 -8.93975913e+03 | 9.37185578e+03 -1.09222736e+04 -8.93975913e+03 1 -1.98886192e+04 8.12115723e+03 -1.86232394e+04 | -1.98886192e+04 8.12115723e+03 -1.86232394e+04 2 -4.06981813e+03 -2.19402114e+03 6.96612258e+03 | -4.06981813e+03 -2.19402114e+03 6.96612258e+03 3 1.45865815e+04 4.99513754e+03 2.05968760e+04 | 1.45865815e+04 4.99513754e+03 2.05968760e+04 4 9.37185578e+03 -1.09222736e+04 -8.93975913e+03 | 9.37185578e+03 -1.09222736e+04 -8.93975913e+03 5 -1.98886192e+04 8.12115723e+03 -1.86232394e+04 | -1.98886192e+04 8.12115723e+03 -1.86232394e+04 6 -4.06981813e+03 -2.19402114e+03 6.96612258e+03 | -4.06981813e+03 -2.19402114e+03 6.96612258e+03 7 1.45865815e+04 4.99513754e+03 2.05968760e+04 | 1.45865815e+04 4.99513754e+03 2.05968760e+04 8 9.37185578e+03 -1.09222736e+04 -8.93975913e+03 | 9.37185578e+03 -1.09222736e+04 -8.93975913e+03 9 -1.98886192e+04 8.12115723e+03 -1.86232394e+04 | -1.98886192e+04 8.12115723e+03 -1.86232394e+04 10 -4.06981813e+03 -2.19402114e+03 6.96612258e+03 | -4.06981813e+03 -2.19402114e+03 6.96612258e+03 11 1.45865815e+04 4.99513754e+03 2.05968760e+04 | 1.45865815e+04 4.99513754e+03 2.05968760e+04 12 9.37185578e+03 -1.09222736e+04 -8.93975913e+03 | 9.37185578e+03 -1.09222736e+04 -8.93975913e+03 13 -1.98886192e+04 8.12115723e+03 -1.86232394e+04 | -1.98886192e+04 8.12115723e+03 -1.86232394e+04 14 -4.06981813e+03 -2.19402114e+03 6.96612258e+03 | -4.06981813e+03 -2.19402114e+03 6.96612258e+03 15 1.45865815e+04 4.99513754e+03 2.05968760e+04 | 1.45865815e+04 4.99513754e+03 2.05968760e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bi, PBC = TFT (Configuration in file "config-Bi-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 24386.309158454853 2^p V(r_1,...,r_N) = 24386.309158455075 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.73779232e+03 -8.10039853e+03 1.80653016e+03 | -5.73779232e+03 -8.10039853e+03 1.80653016e+03 1 8.91022015e+03 9.44215377e+03 -5.51176763e+03 | 8.91022015e+03 9.44215377e+03 -5.51176763e+03 2 8.97764907e+03 -1.32333392e+04 2.29629993e+03 | 8.97764907e+03 -1.32333392e+04 2.29629993e+03 3 -1.21500769e+04 1.18915840e+04 1.40893755e+03 | -1.21500769e+04 1.18915840e+04 1.40893755e+03 4 -5.73779232e+03 -8.10039853e+03 1.80653016e+03 | -5.73779232e+03 -8.10039853e+03 1.80653016e+03 5 8.91022015e+03 9.44215377e+03 -5.51176763e+03 | 8.91022015e+03 9.44215377e+03 -5.51176763e+03 6 8.97764907e+03 -1.32333392e+04 2.29629993e+03 | 8.97764907e+03 -1.32333392e+04 2.29629993e+03 7 -1.21500769e+04 1.18915840e+04 1.40893755e+03 | -1.21500769e+04 1.18915840e+04 1.40893755e+03 8 -5.73779232e+03 -8.10039853e+03 1.80653016e+03 | -5.73779232e+03 -8.10039853e+03 1.80653016e+03 9 8.91022015e+03 9.44215377e+03 -5.51176763e+03 | 8.91022015e+03 9.44215377e+03 -5.51176763e+03 10 8.97764907e+03 -1.32333392e+04 2.29629993e+03 | 8.97764907e+03 -1.32333392e+04 2.29629993e+03 11 -1.21500769e+04 1.18915840e+04 1.40893755e+03 | -1.21500769e+04 1.18915840e+04 1.40893755e+03 12 -5.73779232e+03 -8.10039853e+03 1.80653016e+03 | -5.73779232e+03 -8.10039853e+03 1.80653016e+03 13 8.91022015e+03 9.44215377e+03 -5.51176763e+03 | 8.91022015e+03 9.44215377e+03 -5.51176763e+03 14 8.97764907e+03 -1.32333392e+04 2.29629993e+03 | 8.97764907e+03 -1.32333392e+04 2.29629993e+03 15 -1.21500769e+04 1.18915840e+04 1.40893755e+03 | -1.21500769e+04 1.18915840e+04 1.40893755e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bi, PBC = TFF (Configuration in file "config-Bi-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7103.384874529882 2^p V(r_1,...,r_N) = 7103.384874529878 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.35959417e+03 -4.38283717e+03 -4.35376735e+03 | -5.35959417e+03 -4.38283717e+03 -4.35376735e+03 1 4.69818882e+03 6.40357916e+03 -3.90157824e+03 | 4.69818882e+03 6.40357916e+03 -3.90157824e+03 2 7.27830878e+03 -8.88932474e+03 4.52212577e+03 | 7.27830878e+03 -8.88932474e+03 4.52212577e+03 3 -6.61690343e+03 6.86858275e+03 3.73321982e+03 | -6.61690343e+03 6.86858275e+03 3.73321982e+03 4 -5.35959417e+03 -4.38283717e+03 -4.35376735e+03 | -5.35959417e+03 -4.38283717e+03 -4.35376735e+03 5 4.69818882e+03 6.40357916e+03 -3.90157824e+03 | 4.69818882e+03 6.40357916e+03 -3.90157824e+03 6 7.27830878e+03 -8.88932474e+03 4.52212577e+03 | 7.27830878e+03 -8.88932474e+03 4.52212577e+03 7 -6.61690343e+03 6.86858275e+03 3.73321982e+03 | -6.61690343e+03 6.86858275e+03 3.73321982e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bi, PBC = FTT (Configuration in file "config-Bi-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 10544.152472643318 2^p V(r_1,...,r_N) = 10544.152472643418 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.23409811e+03 3.36960731e+03 1.88700755e+03 | -5.23409811e+03 3.36960731e+03 1.88700755e+03 1 5.29090366e+03 -6.21624614e+03 4.20688446e+03 | 5.29090366e+03 -6.21624614e+03 4.20688446e+03 2 2.01369709e+03 3.09005028e+03 -3.90229848e+03 | 2.01369709e+03 3.09005028e+03 -3.90229848e+03 3 -2.07050264e+03 -2.43411454e+02 -2.19159353e+03 | -2.07050264e+03 -2.43411454e+02 -2.19159353e+03 4 -5.23409811e+03 3.36960731e+03 1.88700755e+03 | -5.23409811e+03 3.36960731e+03 1.88700755e+03 5 5.29090366e+03 -6.21624614e+03 4.20688446e+03 | 5.29090366e+03 -6.21624614e+03 4.20688446e+03 6 2.01369709e+03 3.09005028e+03 -3.90229848e+03 | 2.01369709e+03 3.09005028e+03 -3.90229848e+03 7 -2.07050264e+03 -2.43411454e+02 -2.19159353e+03 | -2.07050264e+03 -2.43411454e+02 -2.19159353e+03 8 -5.23409811e+03 3.36960731e+03 1.88700755e+03 | -5.23409811e+03 3.36960731e+03 1.88700755e+03 9 5.29090366e+03 -6.21624614e+03 4.20688446e+03 | 5.29090366e+03 -6.21624614e+03 4.20688446e+03 10 2.01369709e+03 3.09005028e+03 -3.90229848e+03 | 2.01369709e+03 3.09005028e+03 -3.90229848e+03 11 -2.07050264e+03 -2.43411454e+02 -2.19159353e+03 | -2.07050264e+03 -2.43411454e+02 -2.19159353e+03 12 -5.23409811e+03 3.36960731e+03 1.88700755e+03 | -5.23409811e+03 3.36960731e+03 1.88700755e+03 13 5.29090366e+03 -6.21624614e+03 4.20688446e+03 | 5.29090366e+03 -6.21624614e+03 4.20688446e+03 14 2.01369709e+03 3.09005028e+03 -3.90229848e+03 | 2.01369709e+03 3.09005028e+03 -3.90229848e+03 15 -2.07050264e+03 -2.43411454e+02 -2.19159353e+03 | -2.07050264e+03 -2.43411454e+02 -2.19159353e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bi, PBC = FTF (Configuration in file "config-Bi-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4320.090541010964 2^p V(r_1,...,r_N) = 4320.090541010967 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.81592063e+03 -3.39834702e+03 -1.20893940e+03 | -4.81592063e+03 -3.39834702e+03 -1.20893940e+03 1 5.61416000e+03 3.70426534e+03 -1.90939580e+03 | 5.61416000e+03 3.70426534e+03 -1.90939580e+03 2 2.80836831e+03 6.39040962e+02 1.15000855e+03 | 2.80836831e+03 6.39040962e+02 1.15000855e+03 3 -3.60660767e+03 -9.44959283e+02 1.96832664e+03 | -3.60660767e+03 -9.44959283e+02 1.96832664e+03 4 -4.81592063e+03 -3.39834702e+03 -1.20893940e+03 | -4.81592063e+03 -3.39834702e+03 -1.20893940e+03 5 5.61416000e+03 3.70426534e+03 -1.90939580e+03 | 5.61416000e+03 3.70426534e+03 -1.90939580e+03 6 2.80836831e+03 6.39040962e+02 1.15000855e+03 | 2.80836831e+03 6.39040962e+02 1.15000855e+03 7 -3.60660767e+03 -9.44959283e+02 1.96832664e+03 | -3.60660767e+03 -9.44959283e+02 1.96832664e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bi, PBC = FFT (Configuration in file "config-Bi-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2662.4195838527194 2^p V(r_1,...,r_N) = 2662.4195838527216 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.45403483e+03 -2.28264616e+03 -1.35552641e+03 | -2.45403483e+03 -2.28264616e+03 -1.35552641e+03 1 1.90975297e+03 3.79028675e+03 -2.14011193e+03 | 1.90975297e+03 3.79028675e+03 -2.14011193e+03 2 1.01480538e+03 -2.86404465e+03 2.65456923e+03 | 1.01480538e+03 -2.86404465e+03 2.65456923e+03 3 -4.70523522e+02 1.35640406e+03 8.41069109e+02 | -4.70523522e+02 1.35640406e+03 8.41069109e+02 4 -2.45403483e+03 -2.28264616e+03 -1.35552641e+03 | -2.45403483e+03 -2.28264616e+03 -1.35552641e+03 5 1.90975297e+03 3.79028675e+03 -2.14011193e+03 | 1.90975297e+03 3.79028675e+03 -2.14011193e+03 6 1.01480538e+03 -2.86404465e+03 2.65456923e+03 | 1.01480538e+03 -2.86404465e+03 2.65456923e+03 7 -4.70523522e+02 1.35640406e+03 8.41069109e+02 | -4.70523522e+02 1.35640406e+03 8.41069109e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bk, PBC = TTT (Configuration in file "config-Bk-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 98817.35101566336 2^p V(r_1,...,r_N) = 98817.35101567004 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.71953676e+04 4.88728633e+03 -1.84315024e+04 | 1.71953676e+04 4.88728633e+03 -1.84315024e+04 1 6.30244885e+03 -7.20633512e+03 -5.96612417e+03 | 6.30244885e+03 -7.20633512e+03 -5.96612417e+03 2 -9.85874928e+03 6.25217911e+03 2.00682666e+04 | -9.85874928e+03 6.25217911e+03 2.00682666e+04 3 -1.36390671e+04 -3.93313032e+03 4.32936004e+03 | -1.36390671e+04 -3.93313032e+03 4.32936004e+03 4 1.71953676e+04 4.88728633e+03 -1.84315024e+04 | 1.71953676e+04 4.88728633e+03 -1.84315024e+04 5 6.30244885e+03 -7.20633512e+03 -5.96612417e+03 | 6.30244885e+03 -7.20633512e+03 -5.96612417e+03 6 -9.85874928e+03 6.25217911e+03 2.00682666e+04 | -9.85874928e+03 6.25217911e+03 2.00682666e+04 7 -1.36390671e+04 -3.93313032e+03 4.32936004e+03 | -1.36390671e+04 -3.93313032e+03 4.32936004e+03 8 1.71953676e+04 4.88728633e+03 -1.84315024e+04 | 1.71953676e+04 4.88728633e+03 -1.84315024e+04 9 6.30244885e+03 -7.20633512e+03 -5.96612417e+03 | 6.30244885e+03 -7.20633512e+03 -5.96612417e+03 10 -9.85874928e+03 6.25217911e+03 2.00682666e+04 | -9.85874928e+03 6.25217911e+03 2.00682666e+04 11 -1.36390671e+04 -3.93313032e+03 4.32936004e+03 | -1.36390671e+04 -3.93313032e+03 4.32936004e+03 12 1.71953676e+04 4.88728633e+03 -1.84315024e+04 | 1.71953676e+04 4.88728633e+03 -1.84315024e+04 13 6.30244885e+03 -7.20633512e+03 -5.96612417e+03 | 6.30244885e+03 -7.20633512e+03 -5.96612417e+03 14 -9.85874928e+03 6.25217911e+03 2.00682666e+04 | -9.85874928e+03 6.25217911e+03 2.00682666e+04 15 -1.36390671e+04 -3.93313032e+03 4.32936004e+03 | -1.36390671e+04 -3.93313032e+03 4.32936004e+03 16 1.71953676e+04 4.88728633e+03 -1.84315024e+04 | 1.71953676e+04 4.88728633e+03 -1.84315024e+04 17 6.30244885e+03 -7.20633512e+03 -5.96612417e+03 | 6.30244885e+03 -7.20633512e+03 -5.96612417e+03 18 -9.85874928e+03 6.25217911e+03 2.00682666e+04 | -9.85874928e+03 6.25217911e+03 2.00682666e+04 19 -1.36390671e+04 -3.93313032e+03 4.32936004e+03 | -1.36390671e+04 -3.93313032e+03 4.32936004e+03 20 1.71953676e+04 4.88728633e+03 -1.84315024e+04 | 1.71953676e+04 4.88728633e+03 -1.84315024e+04 21 6.30244885e+03 -7.20633512e+03 -5.96612417e+03 | 6.30244885e+03 -7.20633512e+03 -5.96612417e+03 22 -9.85874928e+03 6.25217911e+03 2.00682666e+04 | -9.85874928e+03 6.25217911e+03 2.00682666e+04 23 -1.36390671e+04 -3.93313032e+03 4.32936004e+03 | -1.36390671e+04 -3.93313032e+03 4.32936004e+03 24 1.71953676e+04 4.88728633e+03 -1.84315024e+04 | 1.71953676e+04 4.88728633e+03 -1.84315024e+04 25 6.30244885e+03 -7.20633512e+03 -5.96612417e+03 | 6.30244885e+03 -7.20633512e+03 -5.96612417e+03 26 -9.85874928e+03 6.25217911e+03 2.00682666e+04 | -9.85874928e+03 6.25217911e+03 2.00682666e+04 27 -1.36390671e+04 -3.93313032e+03 4.32936004e+03 | -1.36390671e+04 -3.93313032e+03 4.32936004e+03 28 1.71953676e+04 4.88728633e+03 -1.84315024e+04 | 1.71953676e+04 4.88728633e+03 -1.84315024e+04 29 6.30244885e+03 -7.20633512e+03 -5.96612417e+03 | 6.30244885e+03 -7.20633512e+03 -5.96612417e+03 30 -9.85874928e+03 6.25217911e+03 2.00682666e+04 | -9.85874928e+03 6.25217911e+03 2.00682666e+04 31 -1.36390671e+04 -3.93313032e+03 4.32936004e+03 | -1.36390671e+04 -3.93313032e+03 4.32936004e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bk, PBC = TTF (Configuration in file "config-Bk-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 25730.78211381306 2^p V(r_1,...,r_N) = 25730.782113813413 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.69181222e+03 -3.06153520e+03 -7.41427164e+03 | -7.69181222e+03 -3.06153520e+03 -7.41427164e+03 1 8.72082273e+03 2.73450332e+03 -7.35344570e+03 | 8.72082273e+03 2.73450332e+03 -7.35344570e+03 2 5.12217732e+03 -3.24766861e+03 6.40203597e+03 | 5.12217732e+03 -3.24766861e+03 6.40203597e+03 3 -6.15118783e+03 3.57470049e+03 8.36568137e+03 | -6.15118783e+03 3.57470049e+03 8.36568137e+03 4 -7.69181222e+03 -3.06153520e+03 -7.41427164e+03 | -7.69181222e+03 -3.06153520e+03 -7.41427164e+03 5 8.72082273e+03 2.73450332e+03 -7.35344570e+03 | 8.72082273e+03 2.73450332e+03 -7.35344570e+03 6 5.12217732e+03 -3.24766861e+03 6.40203597e+03 | 5.12217732e+03 -3.24766861e+03 6.40203597e+03 7 -6.15118783e+03 3.57470049e+03 8.36568137e+03 | -6.15118783e+03 3.57470049e+03 8.36568137e+03 8 -7.69181222e+03 -3.06153520e+03 -7.41427164e+03 | -7.69181222e+03 -3.06153520e+03 -7.41427164e+03 9 8.72082273e+03 2.73450332e+03 -7.35344570e+03 | 8.72082273e+03 2.73450332e+03 -7.35344570e+03 10 5.12217732e+03 -3.24766861e+03 6.40203597e+03 | 5.12217732e+03 -3.24766861e+03 6.40203597e+03 11 -6.15118783e+03 3.57470049e+03 8.36568137e+03 | -6.15118783e+03 3.57470049e+03 8.36568137e+03 12 -7.69181222e+03 -3.06153520e+03 -7.41427164e+03 | -7.69181222e+03 -3.06153520e+03 -7.41427164e+03 13 8.72082273e+03 2.73450332e+03 -7.35344570e+03 | 8.72082273e+03 2.73450332e+03 -7.35344570e+03 14 5.12217732e+03 -3.24766861e+03 6.40203597e+03 | 5.12217732e+03 -3.24766861e+03 6.40203597e+03 15 -6.15118783e+03 3.57470049e+03 8.36568137e+03 | -6.15118783e+03 3.57470049e+03 8.36568137e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bk, PBC = TFT (Configuration in file "config-Bk-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 29085.666853278897 2^p V(r_1,...,r_N) = 29085.666853279214 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.44343867e+04 -8.52611780e+03 8.19947151e+03 | -1.44343867e+04 -8.52611780e+03 8.19947151e+03 1 6.84623974e+03 1.11839691e+04 1.99074908e+03 | 6.84623974e+03 1.11839691e+04 1.99074908e+03 2 1.01819252e+04 -7.90480237e+03 -1.23408970e+04 | 1.01819252e+04 -7.90480237e+03 -1.23408970e+04 3 -2.59377824e+03 5.24695104e+03 2.15067637e+03 | -2.59377824e+03 5.24695104e+03 2.15067637e+03 4 -1.44343867e+04 -8.52611780e+03 8.19947151e+03 | -1.44343867e+04 -8.52611780e+03 8.19947151e+03 5 6.84623974e+03 1.11839691e+04 1.99074908e+03 | 6.84623974e+03 1.11839691e+04 1.99074908e+03 6 1.01819252e+04 -7.90480237e+03 -1.23408970e+04 | 1.01819252e+04 -7.90480237e+03 -1.23408970e+04 7 -2.59377824e+03 5.24695104e+03 2.15067637e+03 | -2.59377824e+03 5.24695104e+03 2.15067637e+03 8 -1.44343867e+04 -8.52611780e+03 8.19947151e+03 | -1.44343867e+04 -8.52611780e+03 8.19947151e+03 9 6.84623974e+03 1.11839691e+04 1.99074908e+03 | 6.84623974e+03 1.11839691e+04 1.99074908e+03 10 1.01819252e+04 -7.90480237e+03 -1.23408970e+04 | 1.01819252e+04 -7.90480237e+03 -1.23408970e+04 11 -2.59377824e+03 5.24695104e+03 2.15067637e+03 | -2.59377824e+03 5.24695104e+03 2.15067637e+03 12 -1.44343867e+04 -8.52611780e+03 8.19947151e+03 | -1.44343867e+04 -8.52611780e+03 8.19947151e+03 13 6.84623974e+03 1.11839691e+04 1.99074908e+03 | 6.84623974e+03 1.11839691e+04 1.99074908e+03 14 1.01819252e+04 -7.90480237e+03 -1.23408970e+04 | 1.01819252e+04 -7.90480237e+03 -1.23408970e+04 15 -2.59377824e+03 5.24695104e+03 2.15067637e+03 | -2.59377824e+03 5.24695104e+03 2.15067637e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bk, PBC = TFF (Configuration in file "config-Bk-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 30738.047427938895 2^p V(r_1,...,r_N) = 30738.047427938887 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.44037044e+04 -3.26702369e+04 -2.47752650e+04 | -1.44037044e+04 -3.26702369e+04 -2.47752650e+04 1 3.55588376e+04 2.00592870e+04 -3.47816910e+04 | 3.55588376e+04 2.00592870e+04 -3.47816910e+04 2 1.18245764e+04 -8.05949070e+03 1.07029049e+04 | 1.18245764e+04 -8.05949070e+03 1.07029049e+04 3 -3.29797096e+04 2.06704406e+04 4.88540511e+04 | -3.29797096e+04 2.06704406e+04 4.88540511e+04 4 -1.44037044e+04 -3.26702369e+04 -2.47752650e+04 | -1.44037044e+04 -3.26702369e+04 -2.47752650e+04 5 3.55588376e+04 2.00592870e+04 -3.47816910e+04 | 3.55588376e+04 2.00592870e+04 -3.47816910e+04 6 1.18245764e+04 -8.05949070e+03 1.07029049e+04 | 1.18245764e+04 -8.05949070e+03 1.07029049e+04 7 -3.29797096e+04 2.06704406e+04 4.88540511e+04 | -3.29797096e+04 2.06704406e+04 4.88540511e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bk, PBC = FTT (Configuration in file "config-Bk-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 60879.860381531085 2^p V(r_1,...,r_N) = 60879.86038153101 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.05899096e+04 -2.47807013e+04 4.83191305e+03 | -4.05899096e+04 -2.47807013e+04 4.83191305e+03 1 3.82607036e+04 2.79334343e+04 -3.93340317e+03 | 3.82607036e+04 2.79334343e+04 -3.93340317e+03 2 1.91692724e+04 1.47598266e+03 -1.21135124e+04 | 1.91692724e+04 1.47598266e+03 -1.21135124e+04 3 -1.68400664e+04 -4.62871572e+03 1.12150025e+04 | -1.68400664e+04 -4.62871572e+03 1.12150025e+04 4 -4.05899096e+04 -2.47807013e+04 4.83191305e+03 | -4.05899096e+04 -2.47807013e+04 4.83191305e+03 5 3.82607036e+04 2.79334343e+04 -3.93340317e+03 | 3.82607036e+04 2.79334343e+04 -3.93340317e+03 6 1.91692724e+04 1.47598266e+03 -1.21135124e+04 | 1.91692724e+04 1.47598266e+03 -1.21135124e+04 7 -1.68400664e+04 -4.62871572e+03 1.12150025e+04 | -1.68400664e+04 -4.62871572e+03 1.12150025e+04 8 -4.05899096e+04 -2.47807013e+04 4.83191305e+03 | -4.05899096e+04 -2.47807013e+04 4.83191305e+03 9 3.82607036e+04 2.79334343e+04 -3.93340317e+03 | 3.82607036e+04 2.79334343e+04 -3.93340317e+03 10 1.91692724e+04 1.47598266e+03 -1.21135124e+04 | 1.91692724e+04 1.47598266e+03 -1.21135124e+04 11 -1.68400664e+04 -4.62871572e+03 1.12150025e+04 | -1.68400664e+04 -4.62871572e+03 1.12150025e+04 12 -4.05899096e+04 -2.47807013e+04 4.83191305e+03 | -4.05899096e+04 -2.47807013e+04 4.83191305e+03 13 3.82607036e+04 2.79334343e+04 -3.93340317e+03 | 3.82607036e+04 2.79334343e+04 -3.93340317e+03 14 1.91692724e+04 1.47598266e+03 -1.21135124e+04 | 1.91692724e+04 1.47598266e+03 -1.21135124e+04 15 -1.68400664e+04 -4.62871572e+03 1.12150025e+04 | -1.68400664e+04 -4.62871572e+03 1.12150025e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bk, PBC = FTF (Configuration in file "config-Bk-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 16529.75406432981 2^p V(r_1,...,r_N) = 16529.754064329813 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.40645437e+04 -3.40648857e+03 -1.15448214e+04 | -1.40645437e+04 -3.40648857e+03 -1.15448214e+04 1 6.84037638e+03 1.48532408e+04 -1.69892329e+04 | 6.84037638e+03 1.48532408e+04 -1.69892329e+04 2 1.46043644e+04 -1.59396083e+04 2.42997394e+04 | 1.46043644e+04 -1.59396083e+04 2.42997394e+04 3 -7.38019712e+03 4.49285610e+03 4.23431494e+03 | -7.38019712e+03 4.49285610e+03 4.23431494e+03 4 -1.40645437e+04 -3.40648857e+03 -1.15448214e+04 | -1.40645437e+04 -3.40648857e+03 -1.15448214e+04 5 6.84037638e+03 1.48532408e+04 -1.69892329e+04 | 6.84037638e+03 1.48532408e+04 -1.69892329e+04 6 1.46043644e+04 -1.59396083e+04 2.42997394e+04 | 1.46043644e+04 -1.59396083e+04 2.42997394e+04 7 -7.38019712e+03 4.49285610e+03 4.23431494e+03 | -7.38019712e+03 4.49285610e+03 4.23431494e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bk, PBC = FFT (Configuration in file "config-Bk-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 60067.75383996095 2^p V(r_1,...,r_N) = 60067.75383996091 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.89329487e+03 -1.11909224e+05 8.16585699e+04 | -4.89329487e+03 -1.11909224e+05 8.16585699e+04 1 3.38326380e+04 3.31946929e+04 6.90054395e+03 | 3.38326380e+04 3.31946929e+04 6.90054395e+03 2 1.91903958e+04 -1.92478655e+04 9.86295504e+03 | 1.91903958e+04 -1.92478655e+04 9.86295504e+03 3 -4.81297390e+04 9.79623969e+04 -9.84220689e+04 | -4.81297390e+04 9.79623969e+04 -9.84220689e+04 4 -4.89329487e+03 -1.11909224e+05 8.16585699e+04 | -4.89329487e+03 -1.11909224e+05 8.16585699e+04 5 3.38326380e+04 3.31946929e+04 6.90054395e+03 | 3.38326380e+04 3.31946929e+04 6.90054395e+03 6 1.91903958e+04 -1.92478655e+04 9.86295504e+03 | 1.91903958e+04 -1.92478655e+04 9.86295504e+03 7 -4.81297390e+04 9.79623969e+04 -9.84220689e+04 | -4.81297390e+04 9.79623969e+04 -9.84220689e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Br, PBC = TTT (Configuration in file "config-Br-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2132.747501990952 2^p V(r_1,...,r_N) = 2132.74750199104 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.03607950e+02 -6.92265603e+02 -4.99344425e+02 | -6.03607950e+02 -6.92265603e+02 -4.99344425e+02 1 5.28149766e+02 7.12706350e+02 4.63664932e+02 | 5.28149766e+02 7.12706350e+02 4.63664932e+02 2 5.34951403e+02 -6.09259271e+02 -9.24805015e+01 | 5.34951403e+02 -6.09259271e+02 -9.24805015e+01 3 -4.59493219e+02 5.88818525e+02 1.28159995e+02 | -4.59493219e+02 5.88818525e+02 1.28159995e+02 4 -6.03607950e+02 -6.92265603e+02 -4.99344425e+02 | -6.03607950e+02 -6.92265603e+02 -4.99344425e+02 5 5.28149766e+02 7.12706350e+02 4.63664932e+02 | 5.28149766e+02 7.12706350e+02 4.63664932e+02 6 5.34951403e+02 -6.09259271e+02 -9.24805015e+01 | 5.34951403e+02 -6.09259271e+02 -9.24805015e+01 7 -4.59493219e+02 5.88818525e+02 1.28159995e+02 | -4.59493219e+02 5.88818525e+02 1.28159995e+02 8 -6.03607950e+02 -6.92265603e+02 -4.99344425e+02 | -6.03607950e+02 -6.92265603e+02 -4.99344425e+02 9 5.28149766e+02 7.12706350e+02 4.63664932e+02 | 5.28149766e+02 7.12706350e+02 4.63664932e+02 10 5.34951403e+02 -6.09259271e+02 -9.24805015e+01 | 5.34951403e+02 -6.09259271e+02 -9.24805015e+01 11 -4.59493219e+02 5.88818525e+02 1.28159995e+02 | -4.59493219e+02 5.88818525e+02 1.28159995e+02 12 -6.03607950e+02 -6.92265603e+02 -4.99344425e+02 | -6.03607950e+02 -6.92265603e+02 -4.99344425e+02 13 5.28149766e+02 7.12706350e+02 4.63664932e+02 | 5.28149766e+02 7.12706350e+02 4.63664932e+02 14 5.34951403e+02 -6.09259271e+02 -9.24805015e+01 | 5.34951403e+02 -6.09259271e+02 -9.24805015e+01 15 -4.59493219e+02 5.88818525e+02 1.28159995e+02 | -4.59493219e+02 5.88818525e+02 1.28159995e+02 16 -6.03607950e+02 -6.92265603e+02 -4.99344425e+02 | -6.03607950e+02 -6.92265603e+02 -4.99344425e+02 17 5.28149766e+02 7.12706350e+02 4.63664932e+02 | 5.28149766e+02 7.12706350e+02 4.63664932e+02 18 5.34951403e+02 -6.09259271e+02 -9.24805015e+01 | 5.34951403e+02 -6.09259271e+02 -9.24805015e+01 19 -4.59493219e+02 5.88818525e+02 1.28159995e+02 | -4.59493219e+02 5.88818525e+02 1.28159995e+02 20 -6.03607950e+02 -6.92265603e+02 -4.99344425e+02 | -6.03607950e+02 -6.92265603e+02 -4.99344425e+02 21 5.28149766e+02 7.12706350e+02 4.63664932e+02 | 5.28149766e+02 7.12706350e+02 4.63664932e+02 22 5.34951403e+02 -6.09259271e+02 -9.24805015e+01 | 5.34951403e+02 -6.09259271e+02 -9.24805015e+01 23 -4.59493219e+02 5.88818525e+02 1.28159995e+02 | -4.59493219e+02 5.88818525e+02 1.28159995e+02 24 -6.03607950e+02 -6.92265603e+02 -4.99344425e+02 | -6.03607950e+02 -6.92265603e+02 -4.99344425e+02 25 5.28149766e+02 7.12706350e+02 4.63664932e+02 | 5.28149766e+02 7.12706350e+02 4.63664932e+02 26 5.34951403e+02 -6.09259271e+02 -9.24805015e+01 | 5.34951403e+02 -6.09259271e+02 -9.24805015e+01 27 -4.59493219e+02 5.88818525e+02 1.28159995e+02 | -4.59493219e+02 5.88818525e+02 1.28159995e+02 28 -6.03607950e+02 -6.92265603e+02 -4.99344425e+02 | -6.03607950e+02 -6.92265603e+02 -4.99344425e+02 29 5.28149766e+02 7.12706350e+02 4.63664932e+02 | 5.28149766e+02 7.12706350e+02 4.63664932e+02 30 5.34951403e+02 -6.09259271e+02 -9.24805015e+01 | 5.34951403e+02 -6.09259271e+02 -9.24805015e+01 31 -4.59493219e+02 5.88818525e+02 1.28159995e+02 | -4.59493219e+02 5.88818525e+02 1.28159995e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Br, PBC = TTF (Configuration in file "config-Br-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1282.3268953068307 2^p V(r_1,...,r_N) = 1282.3268953068318 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.56313335e+02 1.32981147e+03 -1.42032574e+03 | -2.56313335e+02 1.32981147e+03 -1.42032574e+03 1 1.81135278e+02 -8.36793972e+01 -2.40784923e+02 | 1.81135278e+02 -8.36793972e+01 -2.40784923e+02 2 3.70508604e+02 2.02582585e+02 4.15858022e+02 | 3.70508604e+02 2.02582585e+02 4.15858022e+02 3 -2.95330547e+02 -1.44871466e+03 1.24525264e+03 | -2.95330547e+02 -1.44871466e+03 1.24525264e+03 4 -2.56313335e+02 1.32981147e+03 -1.42032574e+03 | -2.56313335e+02 1.32981147e+03 -1.42032574e+03 5 1.81135278e+02 -8.36793972e+01 -2.40784923e+02 | 1.81135278e+02 -8.36793972e+01 -2.40784923e+02 6 3.70508604e+02 2.02582585e+02 4.15858022e+02 | 3.70508604e+02 2.02582585e+02 4.15858022e+02 7 -2.95330547e+02 -1.44871466e+03 1.24525264e+03 | -2.95330547e+02 -1.44871466e+03 1.24525264e+03 8 -2.56313335e+02 1.32981147e+03 -1.42032574e+03 | -2.56313335e+02 1.32981147e+03 -1.42032574e+03 9 1.81135278e+02 -8.36793972e+01 -2.40784923e+02 | 1.81135278e+02 -8.36793972e+01 -2.40784923e+02 10 3.70508604e+02 2.02582585e+02 4.15858022e+02 | 3.70508604e+02 2.02582585e+02 4.15858022e+02 11 -2.95330547e+02 -1.44871466e+03 1.24525264e+03 | -2.95330547e+02 -1.44871466e+03 1.24525264e+03 12 -2.56313335e+02 1.32981147e+03 -1.42032574e+03 | -2.56313335e+02 1.32981147e+03 -1.42032574e+03 13 1.81135278e+02 -8.36793972e+01 -2.40784923e+02 | 1.81135278e+02 -8.36793972e+01 -2.40784923e+02 14 3.70508604e+02 2.02582585e+02 4.15858022e+02 | 3.70508604e+02 2.02582585e+02 4.15858022e+02 15 -2.95330547e+02 -1.44871466e+03 1.24525264e+03 | -2.95330547e+02 -1.44871466e+03 1.24525264e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Br, PBC = TFT (Configuration in file "config-Br-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1980.077969432082 2^p V(r_1,...,r_N) = 1980.0779694320863 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.91360878e+03 -1.57959000e+03 -4.70077551e+02 | -1.91360878e+03 -1.57959000e+03 -4.70077551e+02 1 1.53502569e+03 1.64766900e+03 -2.20348939e+02 | 1.53502569e+03 1.64766900e+03 -2.20348939e+02 2 8.54835886e+02 -6.35546588e+02 4.91581405e+02 | 8.54835886e+02 -6.35546588e+02 4.91581405e+02 3 -4.76252793e+02 5.67467583e+02 1.98845085e+02 | -4.76252793e+02 5.67467583e+02 1.98845085e+02 4 -1.91360878e+03 -1.57959000e+03 -4.70077551e+02 | -1.91360878e+03 -1.57959000e+03 -4.70077551e+02 5 1.53502569e+03 1.64766900e+03 -2.20348939e+02 | 1.53502569e+03 1.64766900e+03 -2.20348939e+02 6 8.54835886e+02 -6.35546588e+02 4.91581405e+02 | 8.54835886e+02 -6.35546588e+02 4.91581405e+02 7 -4.76252793e+02 5.67467583e+02 1.98845085e+02 | -4.76252793e+02 5.67467583e+02 1.98845085e+02 8 -1.91360878e+03 -1.57959000e+03 -4.70077551e+02 | -1.91360878e+03 -1.57959000e+03 -4.70077551e+02 9 1.53502569e+03 1.64766900e+03 -2.20348939e+02 | 1.53502569e+03 1.64766900e+03 -2.20348939e+02 10 8.54835886e+02 -6.35546588e+02 4.91581405e+02 | 8.54835886e+02 -6.35546588e+02 4.91581405e+02 11 -4.76252793e+02 5.67467583e+02 1.98845085e+02 | -4.76252793e+02 5.67467583e+02 1.98845085e+02 12 -1.91360878e+03 -1.57959000e+03 -4.70077551e+02 | -1.91360878e+03 -1.57959000e+03 -4.70077551e+02 13 1.53502569e+03 1.64766900e+03 -2.20348939e+02 | 1.53502569e+03 1.64766900e+03 -2.20348939e+02 14 8.54835886e+02 -6.35546588e+02 4.91581405e+02 | 8.54835886e+02 -6.35546588e+02 4.91581405e+02 15 -4.76252793e+02 5.67467583e+02 1.98845085e+02 | -4.76252793e+02 5.67467583e+02 1.98845085e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Br, PBC = TFF (Configuration in file "config-Br-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 574.1549270310254 2^p V(r_1,...,r_N) = 574.1549270310256 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.70290962e+01 -1.84253479e+02 -2.34373564e+02 | -6.70290962e+01 -1.84253479e+02 -2.34373564e+02 1 9.65179507e+01 9.01807280e+02 -7.70789355e+02 | 9.65179507e+01 9.01807280e+02 -7.70789355e+02 2 6.34343014e+02 -1.33103302e+03 6.32064226e+02 | 6.34343014e+02 -1.33103302e+03 6.32064226e+02 3 -6.63831868e+02 6.13479217e+02 3.73098694e+02 | -6.63831868e+02 6.13479217e+02 3.73098694e+02 4 -6.70290962e+01 -1.84253479e+02 -2.34373564e+02 | -6.70290962e+01 -1.84253479e+02 -2.34373564e+02 5 9.65179507e+01 9.01807280e+02 -7.70789355e+02 | 9.65179507e+01 9.01807280e+02 -7.70789355e+02 6 6.34343014e+02 -1.33103302e+03 6.32064226e+02 | 6.34343014e+02 -1.33103302e+03 6.32064226e+02 7 -6.63831868e+02 6.13479217e+02 3.73098694e+02 | -6.63831868e+02 6.13479217e+02 3.73098694e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Br, PBC = FTT (Configuration in file "config-Br-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 661.3727686389328 2^p V(r_1,...,r_N) = 661.3727686389317 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.51572146e+02 -5.23371793e+02 -2.25121061e+02 | -2.51572146e+02 -5.23371793e+02 -2.25121061e+02 1 1.62309648e+02 8.22869194e+01 3.20428406e+00 | 1.62309648e+02 8.22869194e+01 3.20428406e+00 2 3.87922484e+02 -2.76094588e+02 6.35573385e+01 | 3.87922484e+02 -2.76094588e+02 6.35573385e+01 3 -2.98659986e+02 7.17179462e+02 1.58359438e+02 | -2.98659986e+02 7.17179462e+02 1.58359438e+02 4 -2.51572146e+02 -5.23371793e+02 -2.25121061e+02 | -2.51572146e+02 -5.23371793e+02 -2.25121061e+02 5 1.62309648e+02 8.22869194e+01 3.20428406e+00 | 1.62309648e+02 8.22869194e+01 3.20428406e+00 6 3.87922484e+02 -2.76094588e+02 6.35573385e+01 | 3.87922484e+02 -2.76094588e+02 6.35573385e+01 7 -2.98659986e+02 7.17179462e+02 1.58359438e+02 | -2.98659986e+02 7.17179462e+02 1.58359438e+02 8 -2.51572146e+02 -5.23371793e+02 -2.25121061e+02 | -2.51572146e+02 -5.23371793e+02 -2.25121061e+02 9 1.62309648e+02 8.22869194e+01 3.20428406e+00 | 1.62309648e+02 8.22869194e+01 3.20428406e+00 10 3.87922484e+02 -2.76094588e+02 6.35573385e+01 | 3.87922484e+02 -2.76094588e+02 6.35573385e+01 11 -2.98659986e+02 7.17179462e+02 1.58359438e+02 | -2.98659986e+02 7.17179462e+02 1.58359438e+02 12 -2.51572146e+02 -5.23371793e+02 -2.25121061e+02 | -2.51572146e+02 -5.23371793e+02 -2.25121061e+02 13 1.62309648e+02 8.22869194e+01 3.20428406e+00 | 1.62309648e+02 8.22869194e+01 3.20428406e+00 14 3.87922484e+02 -2.76094588e+02 6.35573385e+01 | 3.87922484e+02 -2.76094588e+02 6.35573385e+01 15 -2.98659986e+02 7.17179462e+02 1.58359438e+02 | -2.98659986e+02 7.17179462e+02 1.58359438e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Br, PBC = FTF (Configuration in file "config-Br-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 61.04388792549359 2^p V(r_1,...,r_N) = 61.04388792549363 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.89173289e+02 -1.30489879e+02 -7.41030370e+01 | -1.89173289e+02 -1.30489879e+02 -7.41030370e+01 1 2.01983427e+02 1.54002599e+02 -3.48572336e+01 | 2.01983427e+02 1.54002599e+02 -3.48572336e+01 2 8.28806522e+01 4.50840335e+01 3.88433026e+01 | 8.28806522e+01 4.50840335e+01 3.88433026e+01 3 -9.56907910e+01 -6.85967527e+01 7.01169680e+01 | -9.56907910e+01 -6.85967527e+01 7.01169680e+01 4 -1.89173289e+02 -1.30489879e+02 -7.41030370e+01 | -1.89173289e+02 -1.30489879e+02 -7.41030370e+01 5 2.01983427e+02 1.54002599e+02 -3.48572336e+01 | 2.01983427e+02 1.54002599e+02 -3.48572336e+01 6 8.28806522e+01 4.50840335e+01 3.88433026e+01 | 8.28806522e+01 4.50840335e+01 3.88433026e+01 7 -9.56907910e+01 -6.85967527e+01 7.01169680e+01 | -9.56907910e+01 -6.85967527e+01 7.01169680e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Br, PBC = FFT (Configuration in file "config-Br-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 792.4787263240124 2^p V(r_1,...,r_N) = 792.4787263240128 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.25870878e+03 -1.29871709e+03 -2.32364712e+02 | -1.25870878e+03 -1.29871709e+03 -2.32364712e+02 1 1.76193902e+03 1.38155183e+03 -8.51885259e+02 | 1.76193902e+03 1.38155183e+03 -8.51885259e+02 2 2.19089711e+02 -4.25932921e+02 4.31182312e+02 | 2.19089711e+02 -4.25932921e+02 4.31182312e+02 3 -7.22319949e+02 3.43098178e+02 6.53067659e+02 | -7.22319949e+02 3.43098178e+02 6.53067659e+02 4 -1.25870878e+03 -1.29871709e+03 -2.32364712e+02 | -1.25870878e+03 -1.29871709e+03 -2.32364712e+02 5 1.76193902e+03 1.38155183e+03 -8.51885259e+02 | 1.76193902e+03 1.38155183e+03 -8.51885259e+02 6 2.19089711e+02 -4.25932921e+02 4.31182312e+02 | 2.19089711e+02 -4.25932921e+02 4.31182312e+02 7 -7.22319949e+02 3.43098178e+02 6.53067659e+02 | -7.22319949e+02 3.43098178e+02 6.53067659e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTT (Configuration in file "config-C-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -405.6201731944335 2^p V(r_1,...,r_N) = -405.62017319443055 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.08431627e+01 -6.55419688e+00 -6.48935991e+00 | 1.08431627e+01 -6.55419688e+00 -6.48935991e+00 1 -1.14048246e+01 5.92109925e+00 -4.92312756e+00 | -1.14048246e+01 5.92109925e+00 -4.92312756e+00 2 -9.87385918e+00 -5.83369136e+00 6.39302691e+00 | -9.87385918e+00 -5.83369136e+00 6.39302691e+00 3 1.04355211e+01 6.46678899e+00 5.01946056e+00 | 1.04355211e+01 6.46678899e+00 5.01946056e+00 4 1.08431627e+01 -6.55419688e+00 -6.48935991e+00 | 1.08431627e+01 -6.55419688e+00 -6.48935991e+00 5 -1.14048246e+01 5.92109925e+00 -4.92312756e+00 | -1.14048246e+01 5.92109925e+00 -4.92312756e+00 6 -9.87385918e+00 -5.83369136e+00 6.39302691e+00 | -9.87385918e+00 -5.83369136e+00 6.39302691e+00 7 1.04355211e+01 6.46678899e+00 5.01946056e+00 | 1.04355211e+01 6.46678899e+00 5.01946056e+00 8 1.08431627e+01 -6.55419688e+00 -6.48935991e+00 | 1.08431627e+01 -6.55419688e+00 -6.48935991e+00 9 -1.14048246e+01 5.92109925e+00 -4.92312756e+00 | -1.14048246e+01 5.92109925e+00 -4.92312756e+00 10 -9.87385918e+00 -5.83369136e+00 6.39302691e+00 | -9.87385918e+00 -5.83369136e+00 6.39302691e+00 11 1.04355211e+01 6.46678899e+00 5.01946056e+00 | 1.04355211e+01 6.46678899e+00 5.01946056e+00 12 1.08431627e+01 -6.55419688e+00 -6.48935991e+00 | 1.08431627e+01 -6.55419688e+00 -6.48935991e+00 13 -1.14048246e+01 5.92109925e+00 -4.92312756e+00 | -1.14048246e+01 5.92109925e+00 -4.92312756e+00 14 -9.87385918e+00 -5.83369136e+00 6.39302691e+00 | -9.87385918e+00 -5.83369136e+00 6.39302691e+00 15 1.04355211e+01 6.46678899e+00 5.01946056e+00 | 1.04355211e+01 6.46678899e+00 5.01946056e+00 16 1.08431627e+01 -6.55419688e+00 -6.48935991e+00 | 1.08431627e+01 -6.55419688e+00 -6.48935991e+00 17 -1.14048246e+01 5.92109925e+00 -4.92312756e+00 | -1.14048246e+01 5.92109925e+00 -4.92312756e+00 18 -9.87385918e+00 -5.83369136e+00 6.39302691e+00 | -9.87385918e+00 -5.83369136e+00 6.39302691e+00 19 1.04355211e+01 6.46678899e+00 5.01946056e+00 | 1.04355211e+01 6.46678899e+00 5.01946056e+00 20 1.08431627e+01 -6.55419688e+00 -6.48935991e+00 | 1.08431627e+01 -6.55419688e+00 -6.48935991e+00 21 -1.14048246e+01 5.92109925e+00 -4.92312756e+00 | -1.14048246e+01 5.92109925e+00 -4.92312756e+00 22 -9.87385918e+00 -5.83369136e+00 6.39302691e+00 | -9.87385918e+00 -5.83369136e+00 6.39302691e+00 23 1.04355211e+01 6.46678899e+00 5.01946056e+00 | 1.04355211e+01 6.46678899e+00 5.01946056e+00 24 1.08431627e+01 -6.55419688e+00 -6.48935991e+00 | 1.08431627e+01 -6.55419688e+00 -6.48935991e+00 25 -1.14048246e+01 5.92109925e+00 -4.92312756e+00 | -1.14048246e+01 5.92109925e+00 -4.92312756e+00 26 -9.87385918e+00 -5.83369136e+00 6.39302691e+00 | -9.87385918e+00 -5.83369136e+00 6.39302691e+00 27 1.04355211e+01 6.46678899e+00 5.01946056e+00 | 1.04355211e+01 6.46678899e+00 5.01946056e+00 28 1.08431627e+01 -6.55419688e+00 -6.48935991e+00 | 1.08431627e+01 -6.55419688e+00 -6.48935991e+00 29 -1.14048246e+01 5.92109925e+00 -4.92312756e+00 | -1.14048246e+01 5.92109925e+00 -4.92312756e+00 30 -9.87385918e+00 -5.83369136e+00 6.39302691e+00 | -9.87385918e+00 -5.83369136e+00 6.39302691e+00 31 1.04355211e+01 6.46678899e+00 5.01946056e+00 | 1.04355211e+01 6.46678899e+00 5.01946056e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTF (Configuration in file "config-C-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -134.7937074036338 2^p V(r_1,...,r_N) = -134.7937074036337 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.20086447e+00 5.56598221e+00 1.57625522e+01 | 8.20086447e+00 5.56598221e+00 1.57625522e+01 1 -6.08166380e+00 -4.73925620e+00 1.51332835e+01 | -6.08166380e+00 -4.73925620e+00 1.51332835e+01 2 -8.10011607e+00 2.31110940e+00 -1.52493618e+01 | -8.10011607e+00 2.31110940e+00 -1.52493618e+01 3 5.98091540e+00 -3.13783540e+00 -1.56464740e+01 | 5.98091540e+00 -3.13783540e+00 -1.56464740e+01 4 8.20086447e+00 5.56598221e+00 1.57625522e+01 | 8.20086447e+00 5.56598221e+00 1.57625522e+01 5 -6.08166380e+00 -4.73925620e+00 1.51332835e+01 | -6.08166380e+00 -4.73925620e+00 1.51332835e+01 6 -8.10011607e+00 2.31110940e+00 -1.52493618e+01 | -8.10011607e+00 2.31110940e+00 -1.52493618e+01 7 5.98091540e+00 -3.13783540e+00 -1.56464740e+01 | 5.98091540e+00 -3.13783540e+00 -1.56464740e+01 8 8.20086447e+00 5.56598221e+00 1.57625522e+01 | 8.20086447e+00 5.56598221e+00 1.57625522e+01 9 -6.08166380e+00 -4.73925620e+00 1.51332835e+01 | -6.08166380e+00 -4.73925620e+00 1.51332835e+01 10 -8.10011607e+00 2.31110940e+00 -1.52493618e+01 | -8.10011607e+00 2.31110940e+00 -1.52493618e+01 11 5.98091540e+00 -3.13783540e+00 -1.56464740e+01 | 5.98091540e+00 -3.13783540e+00 -1.56464740e+01 12 8.20086447e+00 5.56598221e+00 1.57625522e+01 | 8.20086447e+00 5.56598221e+00 1.57625522e+01 13 -6.08166380e+00 -4.73925620e+00 1.51332835e+01 | -6.08166380e+00 -4.73925620e+00 1.51332835e+01 14 -8.10011607e+00 2.31110940e+00 -1.52493618e+01 | -8.10011607e+00 2.31110940e+00 -1.52493618e+01 15 5.98091540e+00 -3.13783540e+00 -1.56464740e+01 | 5.98091540e+00 -3.13783540e+00 -1.56464740e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFT (Configuration in file "config-C-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -119.5291617147749 2^p V(r_1,...,r_N) = -119.52916171477499 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.37694246e+00 1.12144810e+01 5.23473015e+00 | 2.37694246e+00 1.12144810e+01 5.23473015e+00 1 -4.07114720e+00 -1.12182348e+01 -5.64845154e+00 | -4.07114720e+00 -1.12182348e+01 -5.64845154e+00 2 -2.22618167e+00 1.17219801e+01 -4.68011586e+00 | -2.22618167e+00 1.17219801e+01 -4.68011586e+00 3 3.92038640e+00 -1.17182262e+01 5.09383725e+00 | 3.92038640e+00 -1.17182262e+01 5.09383725e+00 4 2.37694246e+00 1.12144810e+01 5.23473015e+00 | 2.37694246e+00 1.12144810e+01 5.23473015e+00 5 -4.07114720e+00 -1.12182348e+01 -5.64845154e+00 | -4.07114720e+00 -1.12182348e+01 -5.64845154e+00 6 -2.22618167e+00 1.17219801e+01 -4.68011586e+00 | -2.22618167e+00 1.17219801e+01 -4.68011586e+00 7 3.92038640e+00 -1.17182262e+01 5.09383725e+00 | 3.92038640e+00 -1.17182262e+01 5.09383725e+00 8 2.37694246e+00 1.12144810e+01 5.23473015e+00 | 2.37694246e+00 1.12144810e+01 5.23473015e+00 9 -4.07114720e+00 -1.12182348e+01 -5.64845154e+00 | -4.07114720e+00 -1.12182348e+01 -5.64845154e+00 10 -2.22618167e+00 1.17219801e+01 -4.68011586e+00 | -2.22618167e+00 1.17219801e+01 -4.68011586e+00 11 3.92038640e+00 -1.17182262e+01 5.09383725e+00 | 3.92038640e+00 -1.17182262e+01 5.09383725e+00 12 2.37694246e+00 1.12144810e+01 5.23473015e+00 | 2.37694246e+00 1.12144810e+01 5.23473015e+00 13 -4.07114720e+00 -1.12182348e+01 -5.64845154e+00 | -4.07114720e+00 -1.12182348e+01 -5.64845154e+00 14 -2.22618167e+00 1.17219801e+01 -4.68011586e+00 | -2.22618167e+00 1.17219801e+01 -4.68011586e+00 15 3.92038640e+00 -1.17182262e+01 5.09383725e+00 | 3.92038640e+00 -1.17182262e+01 5.09383725e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFF (Configuration in file "config-C-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -47.92368881069356 2^p V(r_1,...,r_N) = -47.92368881069359 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.64701015e+00 1.18267430e+01 1.46491034e+01 | -3.64701015e+00 1.18267430e+01 1.46491034e+01 1 -3.15782067e+00 -1.14495299e+01 1.28960515e+01 | -3.15782067e+00 -1.14495299e+01 1.28960515e+01 2 3.80778419e+00 1.20499601e+01 -1.32855824e+01 | 3.80778419e+00 1.20499601e+01 -1.32855824e+01 3 2.99704663e+00 -1.24271732e+01 -1.42595725e+01 | 2.99704663e+00 -1.24271732e+01 -1.42595725e+01 4 -3.64701015e+00 1.18267430e+01 1.46491034e+01 | -3.64701015e+00 1.18267430e+01 1.46491034e+01 5 -3.15782067e+00 -1.14495299e+01 1.28960515e+01 | -3.15782067e+00 -1.14495299e+01 1.28960515e+01 6 3.80778419e+00 1.20499601e+01 -1.32855824e+01 | 3.80778419e+00 1.20499601e+01 -1.32855824e+01 7 2.99704663e+00 -1.24271732e+01 -1.42595725e+01 | 2.99704663e+00 -1.24271732e+01 -1.42595725e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTT (Configuration in file "config-C-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -119.15166640553909 2^p V(r_1,...,r_N) = -119.15166640553896 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.15189126e+01 4.35074390e+00 -1.67391733e+00 | 1.15189126e+01 4.35074390e+00 -1.67391733e+00 1 -1.20485652e+01 5.88608617e+00 -2.04419398e+00 | -1.20485652e+01 5.88608617e+00 -2.04419398e+00 2 -1.13335696e+01 -5.92893311e+00 -1.47339913e+00 | -1.13335696e+01 -5.92893311e+00 -1.47339913e+00 3 1.18632222e+01 -4.30789696e+00 5.19151043e+00 | 1.18632222e+01 -4.30789696e+00 5.19151043e+00 4 1.15189126e+01 4.35074390e+00 -1.67391733e+00 | 1.15189126e+01 4.35074390e+00 -1.67391733e+00 5 -1.20485652e+01 5.88608617e+00 -2.04419398e+00 | -1.20485652e+01 5.88608617e+00 -2.04419398e+00 6 -1.13335696e+01 -5.92893311e+00 -1.47339913e+00 | -1.13335696e+01 -5.92893311e+00 -1.47339913e+00 7 1.18632222e+01 -4.30789696e+00 5.19151043e+00 | 1.18632222e+01 -4.30789696e+00 5.19151043e+00 8 1.15189126e+01 4.35074390e+00 -1.67391733e+00 | 1.15189126e+01 4.35074390e+00 -1.67391733e+00 9 -1.20485652e+01 5.88608617e+00 -2.04419398e+00 | -1.20485652e+01 5.88608617e+00 -2.04419398e+00 10 -1.13335696e+01 -5.92893311e+00 -1.47339913e+00 | -1.13335696e+01 -5.92893311e+00 -1.47339913e+00 11 1.18632222e+01 -4.30789696e+00 5.19151043e+00 | 1.18632222e+01 -4.30789696e+00 5.19151043e+00 12 1.15189126e+01 4.35074390e+00 -1.67391733e+00 | 1.15189126e+01 4.35074390e+00 -1.67391733e+00 13 -1.20485652e+01 5.88608617e+00 -2.04419398e+00 | -1.20485652e+01 5.88608617e+00 -2.04419398e+00 14 -1.13335696e+01 -5.92893311e+00 -1.47339913e+00 | -1.13335696e+01 -5.92893311e+00 -1.47339913e+00 15 1.18632222e+01 -4.30789696e+00 5.19151043e+00 | 1.18632222e+01 -4.30789696e+00 5.19151043e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTF (Configuration in file "config-C-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -33.18354533657371 2^p V(r_1,...,r_N) = -33.183545336573715 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.31375062e+00 4.80702406e+00 9.00731748e+00 | 9.31375062e+00 4.80702406e+00 9.00731748e+00 1 -8.68076613e+00 -3.57847904e+00 6.48952542e+00 | -8.68076613e+00 -3.57847904e+00 6.48952542e+00 2 -1.06054331e+01 4.27126293e+00 -7.21942123e+00 | -1.06054331e+01 4.27126293e+00 -7.21942123e+00 3 9.97244865e+00 -5.49980795e+00 -8.27742168e+00 | 9.97244865e+00 -5.49980795e+00 -8.27742168e+00 4 9.31375062e+00 4.80702406e+00 9.00731748e+00 | 9.31375062e+00 4.80702406e+00 9.00731748e+00 5 -8.68076613e+00 -3.57847904e+00 6.48952542e+00 | -8.68076613e+00 -3.57847904e+00 6.48952542e+00 6 -1.06054331e+01 4.27126293e+00 -7.21942123e+00 | -1.06054331e+01 4.27126293e+00 -7.21942123e+00 7 9.97244865e+00 -5.49980795e+00 -8.27742168e+00 | 9.97244865e+00 -5.49980795e+00 -8.27742168e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FFT (Configuration in file "config-C-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -54.685725110319815 2^p V(r_1,...,r_N) = -54.68572511031983 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.18536214e+01 1.25967292e+01 2.75563731e+00 | 1.18536214e+01 1.25967292e+01 2.75563731e+00 1 -8.29880784e+00 -8.82834490e+00 -4.93101804e-01 | -8.29880784e+00 -8.82834490e+00 -4.93101804e-01 2 -1.73808403e+01 1.21073607e+01 -1.74272236e+00 | -1.73808403e+01 1.21073607e+01 -1.74272236e+00 3 1.38260268e+01 -1.58757449e+01 -5.19813146e-01 | 1.38260268e+01 -1.58757449e+01 -5.19813146e-01 4 1.18536214e+01 1.25967292e+01 2.75563731e+00 | 1.18536214e+01 1.25967292e+01 2.75563731e+00 5 -8.29880784e+00 -8.82834490e+00 -4.93101804e-01 | -8.29880784e+00 -8.82834490e+00 -4.93101804e-01 6 -1.73808403e+01 1.21073607e+01 -1.74272236e+00 | -1.73808403e+01 1.21073607e+01 -1.74272236e+00 7 1.38260268e+01 -1.58757449e+01 -5.19813146e-01 | 1.38260268e+01 -1.58757449e+01 -5.19813146e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ca, PBC = TTT (Configuration in file "config-Ca-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 34234.08059486352 2^p V(r_1,...,r_N) = 34234.08059486365 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.82045176e+02 1.41659674e+03 -1.55149343e+03 | 6.82045176e+02 1.41659674e+03 -1.55149343e+03 1 9.10878148e+03 1.08858913e+03 9.68931736e+03 | 9.10878148e+03 1.08858913e+03 9.68931736e+03 2 1.93473275e+03 -2.65731115e+03 1.31968881e+03 | 1.93473275e+03 -2.65731115e+03 1.31968881e+03 3 -1.17255594e+04 1.52125279e+02 -9.45751274e+03 | -1.17255594e+04 1.52125279e+02 -9.45751274e+03 4 6.82045176e+02 1.41659674e+03 -1.55149343e+03 | 6.82045176e+02 1.41659674e+03 -1.55149343e+03 5 9.10878148e+03 1.08858913e+03 9.68931736e+03 | 9.10878148e+03 1.08858913e+03 9.68931736e+03 6 1.93473275e+03 -2.65731115e+03 1.31968881e+03 | 1.93473275e+03 -2.65731115e+03 1.31968881e+03 7 -1.17255594e+04 1.52125279e+02 -9.45751274e+03 | -1.17255594e+04 1.52125279e+02 -9.45751274e+03 8 6.82045176e+02 1.41659674e+03 -1.55149343e+03 | 6.82045176e+02 1.41659674e+03 -1.55149343e+03 9 9.10878148e+03 1.08858913e+03 9.68931736e+03 | 9.10878148e+03 1.08858913e+03 9.68931736e+03 10 1.93473275e+03 -2.65731115e+03 1.31968881e+03 | 1.93473275e+03 -2.65731115e+03 1.31968881e+03 11 -1.17255594e+04 1.52125279e+02 -9.45751274e+03 | -1.17255594e+04 1.52125279e+02 -9.45751274e+03 12 6.82045176e+02 1.41659674e+03 -1.55149343e+03 | 6.82045176e+02 1.41659674e+03 -1.55149343e+03 13 9.10878148e+03 1.08858913e+03 9.68931736e+03 | 9.10878148e+03 1.08858913e+03 9.68931736e+03 14 1.93473275e+03 -2.65731115e+03 1.31968881e+03 | 1.93473275e+03 -2.65731115e+03 1.31968881e+03 15 -1.17255594e+04 1.52125279e+02 -9.45751274e+03 | -1.17255594e+04 1.52125279e+02 -9.45751274e+03 16 6.82045176e+02 1.41659674e+03 -1.55149343e+03 | 6.82045176e+02 1.41659674e+03 -1.55149343e+03 17 9.10878148e+03 1.08858913e+03 9.68931736e+03 | 9.10878148e+03 1.08858913e+03 9.68931736e+03 18 1.93473275e+03 -2.65731115e+03 1.31968881e+03 | 1.93473275e+03 -2.65731115e+03 1.31968881e+03 19 -1.17255594e+04 1.52125279e+02 -9.45751274e+03 | -1.17255594e+04 1.52125279e+02 -9.45751274e+03 20 6.82045176e+02 1.41659674e+03 -1.55149343e+03 | 6.82045176e+02 1.41659674e+03 -1.55149343e+03 21 9.10878148e+03 1.08858913e+03 9.68931736e+03 | 9.10878148e+03 1.08858913e+03 9.68931736e+03 22 1.93473275e+03 -2.65731115e+03 1.31968881e+03 | 1.93473275e+03 -2.65731115e+03 1.31968881e+03 23 -1.17255594e+04 1.52125279e+02 -9.45751274e+03 | -1.17255594e+04 1.52125279e+02 -9.45751274e+03 24 6.82045176e+02 1.41659674e+03 -1.55149343e+03 | 6.82045176e+02 1.41659674e+03 -1.55149343e+03 25 9.10878148e+03 1.08858913e+03 9.68931736e+03 | 9.10878148e+03 1.08858913e+03 9.68931736e+03 26 1.93473275e+03 -2.65731115e+03 1.31968881e+03 | 1.93473275e+03 -2.65731115e+03 1.31968881e+03 27 -1.17255594e+04 1.52125279e+02 -9.45751274e+03 | -1.17255594e+04 1.52125279e+02 -9.45751274e+03 28 6.82045176e+02 1.41659674e+03 -1.55149343e+03 | 6.82045176e+02 1.41659674e+03 -1.55149343e+03 29 9.10878148e+03 1.08858913e+03 9.68931736e+03 | 9.10878148e+03 1.08858913e+03 9.68931736e+03 30 1.93473275e+03 -2.65731115e+03 1.31968881e+03 | 1.93473275e+03 -2.65731115e+03 1.31968881e+03 31 -1.17255594e+04 1.52125279e+02 -9.45751274e+03 | -1.17255594e+04 1.52125279e+02 -9.45751274e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ca, PBC = TTF (Configuration in file "config-Ca-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9321.69373368625 2^p V(r_1,...,r_N) = 9321.693733686312 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.05408924e+03 -1.00631639e+03 -1.64965896e+03 | -2.05408924e+03 -1.00631639e+03 -1.64965896e+03 1 4.47064890e+03 1.73345220e+03 -6.27605455e+03 | 4.47064890e+03 1.73345220e+03 -6.27605455e+03 2 1.17948918e+03 -2.03080630e+03 2.65694632e+03 | 1.17948918e+03 -2.03080630e+03 2.65694632e+03 3 -3.59604884e+03 1.30367049e+03 5.26876719e+03 | -3.59604884e+03 1.30367049e+03 5.26876719e+03 4 -2.05408924e+03 -1.00631639e+03 -1.64965896e+03 | -2.05408924e+03 -1.00631639e+03 -1.64965896e+03 5 4.47064890e+03 1.73345220e+03 -6.27605455e+03 | 4.47064890e+03 1.73345220e+03 -6.27605455e+03 6 1.17948918e+03 -2.03080630e+03 2.65694632e+03 | 1.17948918e+03 -2.03080630e+03 2.65694632e+03 7 -3.59604884e+03 1.30367049e+03 5.26876719e+03 | -3.59604884e+03 1.30367049e+03 5.26876719e+03 8 -2.05408924e+03 -1.00631639e+03 -1.64965896e+03 | -2.05408924e+03 -1.00631639e+03 -1.64965896e+03 9 4.47064890e+03 1.73345220e+03 -6.27605455e+03 | 4.47064890e+03 1.73345220e+03 -6.27605455e+03 10 1.17948918e+03 -2.03080630e+03 2.65694632e+03 | 1.17948918e+03 -2.03080630e+03 2.65694632e+03 11 -3.59604884e+03 1.30367049e+03 5.26876719e+03 | -3.59604884e+03 1.30367049e+03 5.26876719e+03 12 -2.05408924e+03 -1.00631639e+03 -1.64965896e+03 | -2.05408924e+03 -1.00631639e+03 -1.64965896e+03 13 4.47064890e+03 1.73345220e+03 -6.27605455e+03 | 4.47064890e+03 1.73345220e+03 -6.27605455e+03 14 1.17948918e+03 -2.03080630e+03 2.65694632e+03 | 1.17948918e+03 -2.03080630e+03 2.65694632e+03 15 -3.59604884e+03 1.30367049e+03 5.26876719e+03 | -3.59604884e+03 1.30367049e+03 5.26876719e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ca, PBC = TFT (Configuration in file "config-Ca-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9070.565773089844 2^p V(r_1,...,r_N) = 9070.565773089898 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.43855644e+03 -3.57449022e+03 1.85770020e+02 | 3.43855644e+03 -3.57449022e+03 1.85770020e+02 1 -6.60818395e+02 4.02134576e+03 -1.57296531e+03 | -6.60818395e+02 4.02134576e+03 -1.57296531e+03 2 -3.80749261e+02 -2.28045988e+03 -8.22953683e+02 | -3.80749261e+02 -2.28045988e+03 -8.22953683e+02 3 -2.39698879e+03 1.83360434e+03 2.21014897e+03 | -2.39698879e+03 1.83360434e+03 2.21014897e+03 4 3.43855644e+03 -3.57449022e+03 1.85770020e+02 | 3.43855644e+03 -3.57449022e+03 1.85770020e+02 5 -6.60818395e+02 4.02134576e+03 -1.57296531e+03 | -6.60818395e+02 4.02134576e+03 -1.57296531e+03 6 -3.80749261e+02 -2.28045988e+03 -8.22953683e+02 | -3.80749261e+02 -2.28045988e+03 -8.22953683e+02 7 -2.39698879e+03 1.83360434e+03 2.21014897e+03 | -2.39698879e+03 1.83360434e+03 2.21014897e+03 8 3.43855644e+03 -3.57449022e+03 1.85770020e+02 | 3.43855644e+03 -3.57449022e+03 1.85770020e+02 9 -6.60818395e+02 4.02134576e+03 -1.57296531e+03 | -6.60818395e+02 4.02134576e+03 -1.57296531e+03 10 -3.80749261e+02 -2.28045988e+03 -8.22953683e+02 | -3.80749261e+02 -2.28045988e+03 -8.22953683e+02 11 -2.39698879e+03 1.83360434e+03 2.21014897e+03 | -2.39698879e+03 1.83360434e+03 2.21014897e+03 12 3.43855644e+03 -3.57449022e+03 1.85770020e+02 | 3.43855644e+03 -3.57449022e+03 1.85770020e+02 13 -6.60818395e+02 4.02134576e+03 -1.57296531e+03 | -6.60818395e+02 4.02134576e+03 -1.57296531e+03 14 -3.80749261e+02 -2.28045988e+03 -8.22953683e+02 | -3.80749261e+02 -2.28045988e+03 -8.22953683e+02 15 -2.39698879e+03 1.83360434e+03 2.21014897e+03 | -2.39698879e+03 1.83360434e+03 2.21014897e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ca, PBC = TFF (Configuration in file "config-Ca-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 10421.713432145138 2^p V(r_1,...,r_N) = 10421.71343214513 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.89639438e+03 -4.64154405e+03 -7.93922156e+03 | 3.89639438e+03 -4.64154405e+03 -7.93922156e+03 1 -2.44458374e+03 2.25193402e+03 -3.06708891e+03 | -2.44458374e+03 2.25193402e+03 -3.06708891e+03 2 -1.93791539e+04 -1.60291222e+04 5.86843535e+03 | -1.93791539e+04 -1.60291222e+04 5.86843535e+03 3 1.79273432e+04 1.84187322e+04 5.13787511e+03 | 1.79273432e+04 1.84187322e+04 5.13787511e+03 4 3.89639438e+03 -4.64154405e+03 -7.93922156e+03 | 3.89639438e+03 -4.64154405e+03 -7.93922156e+03 5 -2.44458374e+03 2.25193402e+03 -3.06708891e+03 | -2.44458374e+03 2.25193402e+03 -3.06708891e+03 6 -1.93791539e+04 -1.60291222e+04 5.86843535e+03 | -1.93791539e+04 -1.60291222e+04 5.86843535e+03 7 1.79273432e+04 1.84187322e+04 5.13787511e+03 | 1.79273432e+04 1.84187322e+04 5.13787511e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ca, PBC = FTT (Configuration in file "config-Ca-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 22602.60904625203 2^p V(r_1,...,r_N) = 22602.60904625186 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.19156140e+04 2.52301919e+02 1.07593473e+04 | -1.19156140e+04 2.52301919e+02 1.07593473e+04 1 8.80536086e+03 -1.14600593e+03 -6.80707914e+03 | 8.80536086e+03 -1.14600593e+03 -6.80707914e+03 2 1.49461600e+04 5.41687947e+03 -9.74441266e+03 | 1.49461600e+04 5.41687947e+03 -9.74441266e+03 3 -1.18359068e+04 -4.52317546e+03 5.79214449e+03 | -1.18359068e+04 -4.52317546e+03 5.79214449e+03 4 -1.19156140e+04 2.52301919e+02 1.07593473e+04 | -1.19156140e+04 2.52301919e+02 1.07593473e+04 5 8.80536086e+03 -1.14600593e+03 -6.80707914e+03 | 8.80536086e+03 -1.14600593e+03 -6.80707914e+03 6 1.49461600e+04 5.41687947e+03 -9.74441266e+03 | 1.49461600e+04 5.41687947e+03 -9.74441266e+03 7 -1.18359068e+04 -4.52317546e+03 5.79214449e+03 | -1.18359068e+04 -4.52317546e+03 5.79214449e+03 8 -1.19156140e+04 2.52301919e+02 1.07593473e+04 | -1.19156140e+04 2.52301919e+02 1.07593473e+04 9 8.80536086e+03 -1.14600593e+03 -6.80707914e+03 | 8.80536086e+03 -1.14600593e+03 -6.80707914e+03 10 1.49461600e+04 5.41687947e+03 -9.74441266e+03 | 1.49461600e+04 5.41687947e+03 -9.74441266e+03 11 -1.18359068e+04 -4.52317546e+03 5.79214449e+03 | -1.18359068e+04 -4.52317546e+03 5.79214449e+03 12 -1.19156140e+04 2.52301919e+02 1.07593473e+04 | -1.19156140e+04 2.52301919e+02 1.07593473e+04 13 8.80536086e+03 -1.14600593e+03 -6.80707914e+03 | 8.80536086e+03 -1.14600593e+03 -6.80707914e+03 14 1.49461600e+04 5.41687947e+03 -9.74441266e+03 | 1.49461600e+04 5.41687947e+03 -9.74441266e+03 15 -1.18359068e+04 -4.52317546e+03 5.79214449e+03 | -1.18359068e+04 -4.52317546e+03 5.79214449e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ca, PBC = FTF (Configuration in file "config-Ca-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1687.763092539865 2^p V(r_1,...,r_N) = 1687.7630925398657 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.25999482e+03 -9.62315186e+02 -1.03253006e+03 | -1.25999482e+03 -9.62315186e+02 -1.03253006e+03 1 1.29464953e+03 1.91418321e+03 -1.56799756e+03 | 1.29464953e+03 1.91418321e+03 -1.56799756e+03 2 4.52133873e+02 -1.21475128e+03 1.88657904e+03 | 4.52133873e+02 -1.21475128e+03 1.88657904e+03 3 -4.86788592e+02 2.62883248e+02 7.13948586e+02 | -4.86788592e+02 2.62883248e+02 7.13948586e+02 4 -1.25999482e+03 -9.62315186e+02 -1.03253006e+03 | -1.25999482e+03 -9.62315186e+02 -1.03253006e+03 5 1.29464953e+03 1.91418321e+03 -1.56799756e+03 | 1.29464953e+03 1.91418321e+03 -1.56799756e+03 6 4.52133873e+02 -1.21475128e+03 1.88657904e+03 | 4.52133873e+02 -1.21475128e+03 1.88657904e+03 7 -4.86788592e+02 2.62883248e+02 7.13948586e+02 | -4.86788592e+02 2.62883248e+02 7.13948586e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ca, PBC = FFT (Configuration in file "config-Ca-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1524.3151767509048 2^p V(r_1,...,r_N) = 1524.3151767509064 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.95072941e+02 -5.94104164e+02 2.95821783e+02 | -4.95072941e+02 -5.94104164e+02 2.95821783e+02 1 2.42886976e+03 4.83075252e+02 -2.00552085e+03 | 2.42886976e+03 4.83075252e+02 -2.00552085e+03 2 4.18906643e+02 -4.28348883e+02 2.25883498e+01 | 4.18906643e+02 -4.28348883e+02 2.25883498e+01 3 -2.35270346e+03 5.39377795e+02 1.68711071e+03 | -2.35270346e+03 5.39377795e+02 1.68711071e+03 4 -4.95072941e+02 -5.94104164e+02 2.95821783e+02 | -4.95072941e+02 -5.94104164e+02 2.95821783e+02 5 2.42886976e+03 4.83075252e+02 -2.00552085e+03 | 2.42886976e+03 4.83075252e+02 -2.00552085e+03 6 4.18906643e+02 -4.28348883e+02 2.25883498e+01 | 4.18906643e+02 -4.28348883e+02 2.25883498e+01 7 -2.35270346e+03 5.39377795e+02 1.68711071e+03 | -2.35270346e+03 5.39377795e+02 1.68711071e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = TTT (Configuration in file "config-Cd-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1010.5459405073775 2^p V(r_1,...,r_N) = 1010.5459405073738 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.23345656e+02 -3.59558650e+02 -1.54088079e+02 | 2.23345656e+02 -3.59558650e+02 -1.54088079e+02 1 -3.30699960e+02 2.04540682e+02 -2.30656382e+02 | -3.30699960e+02 2.04540682e+02 -2.30656382e+02 2 -6.80930465e+01 -4.08199705e+01 5.58538482e+01 | -6.80930465e+01 -4.08199705e+01 5.58538482e+01 3 1.75447350e+02 1.95837938e+02 3.28890613e+02 | 1.75447350e+02 1.95837938e+02 3.28890613e+02 4 2.23345656e+02 -3.59558650e+02 -1.54088079e+02 | 2.23345656e+02 -3.59558650e+02 -1.54088079e+02 5 -3.30699960e+02 2.04540682e+02 -2.30656382e+02 | -3.30699960e+02 2.04540682e+02 -2.30656382e+02 6 -6.80930465e+01 -4.08199705e+01 5.58538482e+01 | -6.80930465e+01 -4.08199705e+01 5.58538482e+01 7 1.75447350e+02 1.95837938e+02 3.28890613e+02 | 1.75447350e+02 1.95837938e+02 3.28890613e+02 8 2.23345656e+02 -3.59558650e+02 -1.54088079e+02 | 2.23345656e+02 -3.59558650e+02 -1.54088079e+02 9 -3.30699960e+02 2.04540682e+02 -2.30656382e+02 | -3.30699960e+02 2.04540682e+02 -2.30656382e+02 10 -6.80930465e+01 -4.08199705e+01 5.58538482e+01 | -6.80930465e+01 -4.08199705e+01 5.58538482e+01 11 1.75447350e+02 1.95837938e+02 3.28890613e+02 | 1.75447350e+02 1.95837938e+02 3.28890613e+02 12 2.23345656e+02 -3.59558650e+02 -1.54088079e+02 | 2.23345656e+02 -3.59558650e+02 -1.54088079e+02 13 -3.30699960e+02 2.04540682e+02 -2.30656382e+02 | -3.30699960e+02 2.04540682e+02 -2.30656382e+02 14 -6.80930465e+01 -4.08199705e+01 5.58538482e+01 | -6.80930465e+01 -4.08199705e+01 5.58538482e+01 15 1.75447350e+02 1.95837938e+02 3.28890613e+02 | 1.75447350e+02 1.95837938e+02 3.28890613e+02 16 2.23345656e+02 -3.59558650e+02 -1.54088079e+02 | 2.23345656e+02 -3.59558650e+02 -1.54088079e+02 17 -3.30699960e+02 2.04540682e+02 -2.30656382e+02 | -3.30699960e+02 2.04540682e+02 -2.30656382e+02 18 -6.80930465e+01 -4.08199705e+01 5.58538482e+01 | -6.80930465e+01 -4.08199705e+01 5.58538482e+01 19 1.75447350e+02 1.95837938e+02 3.28890613e+02 | 1.75447350e+02 1.95837938e+02 3.28890613e+02 20 2.23345656e+02 -3.59558650e+02 -1.54088079e+02 | 2.23345656e+02 -3.59558650e+02 -1.54088079e+02 21 -3.30699960e+02 2.04540682e+02 -2.30656382e+02 | -3.30699960e+02 2.04540682e+02 -2.30656382e+02 22 -6.80930465e+01 -4.08199705e+01 5.58538482e+01 | -6.80930465e+01 -4.08199705e+01 5.58538482e+01 23 1.75447350e+02 1.95837938e+02 3.28890613e+02 | 1.75447350e+02 1.95837938e+02 3.28890613e+02 24 2.23345656e+02 -3.59558650e+02 -1.54088079e+02 | 2.23345656e+02 -3.59558650e+02 -1.54088079e+02 25 -3.30699960e+02 2.04540682e+02 -2.30656382e+02 | -3.30699960e+02 2.04540682e+02 -2.30656382e+02 26 -6.80930465e+01 -4.08199705e+01 5.58538482e+01 | -6.80930465e+01 -4.08199705e+01 5.58538482e+01 27 1.75447350e+02 1.95837938e+02 3.28890613e+02 | 1.75447350e+02 1.95837938e+02 3.28890613e+02 28 2.23345656e+02 -3.59558650e+02 -1.54088079e+02 | 2.23345656e+02 -3.59558650e+02 -1.54088079e+02 29 -3.30699960e+02 2.04540682e+02 -2.30656382e+02 | -3.30699960e+02 2.04540682e+02 -2.30656382e+02 30 -6.80930465e+01 -4.08199705e+01 5.58538482e+01 | -6.80930465e+01 -4.08199705e+01 5.58538482e+01 31 1.75447350e+02 1.95837938e+02 3.28890613e+02 | 1.75447350e+02 1.95837938e+02 3.28890613e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = TTF (Configuration in file "config-Cd-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 322.47051314283794 2^p V(r_1,...,r_N) = 322.47051314283726 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.17440483e+02 -1.38015791e+02 -7.44567248e+01 | -1.17440483e+02 -1.38015791e+02 -7.44567248e+01 1 2.16332660e+01 1.72053499e+02 -1.61660637e+02 | 2.16332660e+01 1.72053499e+02 -1.61660637e+02 2 -3.20425567e+01 -1.17747408e+02 1.11264241e+02 | -3.20425567e+01 -1.17747408e+02 1.11264241e+02 3 1.27849773e+02 8.37097002e+01 1.24853121e+02 | 1.27849773e+02 8.37097002e+01 1.24853121e+02 4 -1.17440483e+02 -1.38015791e+02 -7.44567248e+01 | -1.17440483e+02 -1.38015791e+02 -7.44567248e+01 5 2.16332660e+01 1.72053499e+02 -1.61660637e+02 | 2.16332660e+01 1.72053499e+02 -1.61660637e+02 6 -3.20425567e+01 -1.17747408e+02 1.11264241e+02 | -3.20425567e+01 -1.17747408e+02 1.11264241e+02 7 1.27849773e+02 8.37097002e+01 1.24853121e+02 | 1.27849773e+02 8.37097002e+01 1.24853121e+02 8 -1.17440483e+02 -1.38015791e+02 -7.44567248e+01 | -1.17440483e+02 -1.38015791e+02 -7.44567248e+01 9 2.16332660e+01 1.72053499e+02 -1.61660637e+02 | 2.16332660e+01 1.72053499e+02 -1.61660637e+02 10 -3.20425567e+01 -1.17747408e+02 1.11264241e+02 | -3.20425567e+01 -1.17747408e+02 1.11264241e+02 11 1.27849773e+02 8.37097002e+01 1.24853121e+02 | 1.27849773e+02 8.37097002e+01 1.24853121e+02 12 -1.17440483e+02 -1.38015791e+02 -7.44567248e+01 | -1.17440483e+02 -1.38015791e+02 -7.44567248e+01 13 2.16332660e+01 1.72053499e+02 -1.61660637e+02 | 2.16332660e+01 1.72053499e+02 -1.61660637e+02 14 -3.20425567e+01 -1.17747408e+02 1.11264241e+02 | -3.20425567e+01 -1.17747408e+02 1.11264241e+02 15 1.27849773e+02 8.37097002e+01 1.24853121e+02 | 1.27849773e+02 8.37097002e+01 1.24853121e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = TFT (Configuration in file "config-Cd-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 174.982163858328 2^p V(r_1,...,r_N) = 174.98216385832828 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.03798343e+02 -8.25310234e+01 -1.14102861e+01 | 1.03798343e+02 -8.25310234e+01 -1.14102861e+01 1 -7.27485816e+01 9.55539321e+01 1.51235881e+01 | -7.27485816e+01 9.55539321e+01 1.51235881e+01 2 -4.38550576e+01 -4.46308440e+01 2.38738169e+01 | -4.38550576e+01 -4.46308440e+01 2.38738169e+01 3 1.28052957e+01 3.16079353e+01 -2.75871189e+01 | 1.28052957e+01 3.16079353e+01 -2.75871189e+01 4 1.03798343e+02 -8.25310234e+01 -1.14102861e+01 | 1.03798343e+02 -8.25310234e+01 -1.14102861e+01 5 -7.27485816e+01 9.55539321e+01 1.51235881e+01 | -7.27485816e+01 9.55539321e+01 1.51235881e+01 6 -4.38550576e+01 -4.46308440e+01 2.38738169e+01 | -4.38550576e+01 -4.46308440e+01 2.38738169e+01 7 1.28052957e+01 3.16079353e+01 -2.75871189e+01 | 1.28052957e+01 3.16079353e+01 -2.75871189e+01 8 1.03798343e+02 -8.25310234e+01 -1.14102861e+01 | 1.03798343e+02 -8.25310234e+01 -1.14102861e+01 9 -7.27485816e+01 9.55539321e+01 1.51235881e+01 | -7.27485816e+01 9.55539321e+01 1.51235881e+01 10 -4.38550576e+01 -4.46308440e+01 2.38738169e+01 | -4.38550576e+01 -4.46308440e+01 2.38738169e+01 11 1.28052957e+01 3.16079353e+01 -2.75871189e+01 | 1.28052957e+01 3.16079353e+01 -2.75871189e+01 12 1.03798343e+02 -8.25310234e+01 -1.14102861e+01 | 1.03798343e+02 -8.25310234e+01 -1.14102861e+01 13 -7.27485816e+01 9.55539321e+01 1.51235881e+01 | -7.27485816e+01 9.55539321e+01 1.51235881e+01 14 -4.38550576e+01 -4.46308440e+01 2.38738169e+01 | -4.38550576e+01 -4.46308440e+01 2.38738169e+01 15 1.28052957e+01 3.16079353e+01 -2.75871189e+01 | 1.28052957e+01 3.16079353e+01 -2.75871189e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = TFF (Configuration in file "config-Cd-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 27.847731255460424 2^p V(r_1,...,r_N) = 27.8477312554604 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.62652636e+01 -2.54911851e+01 -2.53523338e+01 | -2.62652636e+01 -2.54911851e+01 -2.53523338e+01 1 1.08782567e+01 2.54559370e+01 -1.32153332e+01 | 1.08782567e+01 2.54559370e+01 -1.32153332e+01 2 2.21403470e+01 -1.73383659e+01 2.80320501e+01 | 2.21403470e+01 -1.73383659e+01 2.80320501e+01 3 -6.75334010e+00 1.73736140e+01 1.05356169e+01 | -6.75334010e+00 1.73736140e+01 1.05356169e+01 4 -2.62652636e+01 -2.54911851e+01 -2.53523338e+01 | -2.62652636e+01 -2.54911851e+01 -2.53523338e+01 5 1.08782567e+01 2.54559370e+01 -1.32153332e+01 | 1.08782567e+01 2.54559370e+01 -1.32153332e+01 6 2.21403470e+01 -1.73383659e+01 2.80320501e+01 | 2.21403470e+01 -1.73383659e+01 2.80320501e+01 7 -6.75334010e+00 1.73736140e+01 1.05356169e+01 | -6.75334010e+00 1.73736140e+01 1.05356169e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = FTT (Configuration in file "config-Cd-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 342.41309614030797 2^p V(r_1,...,r_N) = 342.4130961403065 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.68180622e+02 -1.58362117e+02 -1.38004507e+02 | -2.68180622e+02 -1.58362117e+02 -1.38004507e+02 1 1.80064546e+02 1.38405815e+02 -8.77891566e+01 | 1.80064546e+02 1.38405815e+02 -8.77891566e+01 2 1.51336375e+02 -3.73994487e+01 1.28923282e+02 | 1.51336375e+02 -3.73994487e+01 1.28923282e+02 3 -6.32202991e+01 5.73557509e+01 9.68703815e+01 | -6.32202991e+01 5.73557509e+01 9.68703815e+01 4 -2.68180622e+02 -1.58362117e+02 -1.38004507e+02 | -2.68180622e+02 -1.58362117e+02 -1.38004507e+02 5 1.80064546e+02 1.38405815e+02 -8.77891566e+01 | 1.80064546e+02 1.38405815e+02 -8.77891566e+01 6 1.51336375e+02 -3.73994487e+01 1.28923282e+02 | 1.51336375e+02 -3.73994487e+01 1.28923282e+02 7 -6.32202991e+01 5.73557509e+01 9.68703815e+01 | -6.32202991e+01 5.73557509e+01 9.68703815e+01 8 -2.68180622e+02 -1.58362117e+02 -1.38004507e+02 | -2.68180622e+02 -1.58362117e+02 -1.38004507e+02 9 1.80064546e+02 1.38405815e+02 -8.77891566e+01 | 1.80064546e+02 1.38405815e+02 -8.77891566e+01 10 1.51336375e+02 -3.73994487e+01 1.28923282e+02 | 1.51336375e+02 -3.73994487e+01 1.28923282e+02 11 -6.32202991e+01 5.73557509e+01 9.68703815e+01 | -6.32202991e+01 5.73557509e+01 9.68703815e+01 12 -2.68180622e+02 -1.58362117e+02 -1.38004507e+02 | -2.68180622e+02 -1.58362117e+02 -1.38004507e+02 13 1.80064546e+02 1.38405815e+02 -8.77891566e+01 | 1.80064546e+02 1.38405815e+02 -8.77891566e+01 14 1.51336375e+02 -3.73994487e+01 1.28923282e+02 | 1.51336375e+02 -3.73994487e+01 1.28923282e+02 15 -6.32202991e+01 5.73557509e+01 9.68703815e+01 | -6.32202991e+01 5.73557509e+01 9.68703815e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = FTF (Configuration in file "config-Cd-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 94.89772690613898 2^p V(r_1,...,r_N) = 94.89772690613914 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.96610855e+01 -5.12946718e+01 -6.54032044e+01 | -1.96610855e+01 -5.12946718e+01 -6.54032044e+01 1 1.55095420e+01 1.31706154e+02 -1.32211147e+02 | 1.55095420e+01 1.31706154e+02 -1.32211147e+02 2 3.33278466e+01 -1.45533074e+02 1.30134152e+02 | 3.33278466e+01 -1.45533074e+02 1.30134152e+02 3 -2.91763031e+01 6.51215923e+01 6.74801995e+01 | -2.91763031e+01 6.51215923e+01 6.74801995e+01 4 -1.96610855e+01 -5.12946718e+01 -6.54032044e+01 | -1.96610855e+01 -5.12946718e+01 -6.54032044e+01 5 1.55095420e+01 1.31706154e+02 -1.32211147e+02 | 1.55095420e+01 1.31706154e+02 -1.32211147e+02 6 3.33278466e+01 -1.45533074e+02 1.30134152e+02 | 3.33278466e+01 -1.45533074e+02 1.30134152e+02 7 -2.91763031e+01 6.51215923e+01 6.74801995e+01 | -2.91763031e+01 6.51215923e+01 6.74801995e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = FFT (Configuration in file "config-Cd-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 51.62019113324475 2^p V(r_1,...,r_N) = 51.62019113324476 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.50695779e+01 -7.17193218e+01 4.72871124e+01 | -1.50695779e+01 -7.17193218e+01 4.72871124e+01 1 1.72224209e+01 5.14817155e+01 -2.73279226e+01 | 1.72224209e+01 5.14817155e+01 -2.73279226e+01 2 1.76056559e+01 -4.19837580e+01 3.04118266e+01 | 1.76056559e+01 -4.19837580e+01 3.04118266e+01 3 -1.97584989e+01 6.22213643e+01 -5.03710165e+01 | -1.97584989e+01 6.22213643e+01 -5.03710165e+01 4 -1.50695779e+01 -7.17193218e+01 4.72871124e+01 | -1.50695779e+01 -7.17193218e+01 4.72871124e+01 5 1.72224209e+01 5.14817155e+01 -2.73279226e+01 | 1.72224209e+01 5.14817155e+01 -2.73279226e+01 6 1.76056559e+01 -4.19837580e+01 3.04118266e+01 | 1.76056559e+01 -4.19837580e+01 3.04118266e+01 7 -1.97584989e+01 6.22213643e+01 -5.03710165e+01 | -1.97584989e+01 6.22213643e+01 -5.03710165e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ce, PBC = TTT (Configuration in file "config-Ce-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2387064.919664565 2^p V(r_1,...,r_N) = 2387064.9196645445 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.39114713e+05 -2.96817048e+05 -2.85413990e+05 | 2.39114713e+05 -2.96817048e+05 -2.85413990e+05 1 -1.99572154e+05 1.23084081e+05 -2.14434339e+05 | -1.99572154e+05 1.23084081e+05 -2.14434339e+05 2 -4.52740745e+05 -3.37134491e+05 1.93207932e+05 | -4.52740745e+05 -3.37134491e+05 1.93207932e+05 3 4.13198186e+05 5.10867458e+05 3.06640397e+05 | 4.13198186e+05 5.10867458e+05 3.06640397e+05 4 2.39114713e+05 -2.96817048e+05 -2.85413990e+05 | 2.39114713e+05 -2.96817048e+05 -2.85413990e+05 5 -1.99572154e+05 1.23084081e+05 -2.14434339e+05 | -1.99572154e+05 1.23084081e+05 -2.14434339e+05 6 -4.52740745e+05 -3.37134491e+05 1.93207932e+05 | -4.52740745e+05 -3.37134491e+05 1.93207932e+05 7 4.13198186e+05 5.10867458e+05 3.06640397e+05 | 4.13198186e+05 5.10867458e+05 3.06640397e+05 8 2.39114713e+05 -2.96817048e+05 -2.85413990e+05 | 2.39114713e+05 -2.96817048e+05 -2.85413990e+05 9 -1.99572154e+05 1.23084081e+05 -2.14434339e+05 | -1.99572154e+05 1.23084081e+05 -2.14434339e+05 10 -4.52740745e+05 -3.37134491e+05 1.93207932e+05 | -4.52740745e+05 -3.37134491e+05 1.93207932e+05 11 4.13198186e+05 5.10867458e+05 3.06640397e+05 | 4.13198186e+05 5.10867458e+05 3.06640397e+05 12 2.39114713e+05 -2.96817048e+05 -2.85413990e+05 | 2.39114713e+05 -2.96817048e+05 -2.85413990e+05 13 -1.99572154e+05 1.23084081e+05 -2.14434339e+05 | -1.99572154e+05 1.23084081e+05 -2.14434339e+05 14 -4.52740745e+05 -3.37134491e+05 1.93207932e+05 | -4.52740745e+05 -3.37134491e+05 1.93207932e+05 15 4.13198186e+05 5.10867458e+05 3.06640397e+05 | 4.13198186e+05 5.10867458e+05 3.06640397e+05 16 2.39114713e+05 -2.96817048e+05 -2.85413990e+05 | 2.39114713e+05 -2.96817048e+05 -2.85413990e+05 17 -1.99572154e+05 1.23084081e+05 -2.14434339e+05 | -1.99572154e+05 1.23084081e+05 -2.14434339e+05 18 -4.52740745e+05 -3.37134491e+05 1.93207932e+05 | -4.52740745e+05 -3.37134491e+05 1.93207932e+05 19 4.13198186e+05 5.10867458e+05 3.06640397e+05 | 4.13198186e+05 5.10867458e+05 3.06640397e+05 20 2.39114713e+05 -2.96817048e+05 -2.85413990e+05 | 2.39114713e+05 -2.96817048e+05 -2.85413990e+05 21 -1.99572154e+05 1.23084081e+05 -2.14434339e+05 | -1.99572154e+05 1.23084081e+05 -2.14434339e+05 22 -4.52740745e+05 -3.37134491e+05 1.93207932e+05 | -4.52740745e+05 -3.37134491e+05 1.93207932e+05 23 4.13198186e+05 5.10867458e+05 3.06640397e+05 | 4.13198186e+05 5.10867458e+05 3.06640397e+05 24 2.39114713e+05 -2.96817048e+05 -2.85413990e+05 | 2.39114713e+05 -2.96817048e+05 -2.85413990e+05 25 -1.99572154e+05 1.23084081e+05 -2.14434339e+05 | -1.99572154e+05 1.23084081e+05 -2.14434339e+05 26 -4.52740745e+05 -3.37134491e+05 1.93207932e+05 | -4.52740745e+05 -3.37134491e+05 1.93207932e+05 27 4.13198186e+05 5.10867458e+05 3.06640397e+05 | 4.13198186e+05 5.10867458e+05 3.06640397e+05 28 2.39114713e+05 -2.96817048e+05 -2.85413990e+05 | 2.39114713e+05 -2.96817048e+05 -2.85413990e+05 29 -1.99572154e+05 1.23084081e+05 -2.14434339e+05 | -1.99572154e+05 1.23084081e+05 -2.14434339e+05 30 -4.52740745e+05 -3.37134491e+05 1.93207932e+05 | -4.52740745e+05 -3.37134491e+05 1.93207932e+05 31 4.13198186e+05 5.10867458e+05 3.06640397e+05 | 4.13198186e+05 5.10867458e+05 3.06640397e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ce, PBC = TTF (Configuration in file "config-Ce-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3427406.953772061 2^p V(r_1,...,r_N) = 3427406.95377207 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.46751445e+06 1.25634974e+05 -2.28783105e+06 | -2.46751445e+06 1.25634974e+05 -2.28783105e+06 1 4.10665482e+05 -1.10231169e+06 -1.17442349e+06 | 4.10665482e+05 -1.10231169e+06 -1.17442349e+06 2 2.48800263e+06 5.05799185e+05 2.65844512e+06 | 2.48800263e+06 5.05799185e+05 2.65844512e+06 3 -4.31153663e+05 4.70877533e+05 8.03809418e+05 | -4.31153663e+05 4.70877533e+05 8.03809418e+05 4 -2.46751445e+06 1.25634974e+05 -2.28783105e+06 | -2.46751445e+06 1.25634974e+05 -2.28783105e+06 5 4.10665482e+05 -1.10231169e+06 -1.17442349e+06 | 4.10665482e+05 -1.10231169e+06 -1.17442349e+06 6 2.48800263e+06 5.05799185e+05 2.65844512e+06 | 2.48800263e+06 5.05799185e+05 2.65844512e+06 7 -4.31153663e+05 4.70877533e+05 8.03809418e+05 | -4.31153663e+05 4.70877533e+05 8.03809418e+05 8 -2.46751445e+06 1.25634974e+05 -2.28783105e+06 | -2.46751445e+06 1.25634974e+05 -2.28783105e+06 9 4.10665482e+05 -1.10231169e+06 -1.17442349e+06 | 4.10665482e+05 -1.10231169e+06 -1.17442349e+06 10 2.48800263e+06 5.05799185e+05 2.65844512e+06 | 2.48800263e+06 5.05799185e+05 2.65844512e+06 11 -4.31153663e+05 4.70877533e+05 8.03809418e+05 | -4.31153663e+05 4.70877533e+05 8.03809418e+05 12 -2.46751445e+06 1.25634974e+05 -2.28783105e+06 | -2.46751445e+06 1.25634974e+05 -2.28783105e+06 13 4.10665482e+05 -1.10231169e+06 -1.17442349e+06 | 4.10665482e+05 -1.10231169e+06 -1.17442349e+06 14 2.48800263e+06 5.05799185e+05 2.65844512e+06 | 2.48800263e+06 5.05799185e+05 2.65844512e+06 15 -4.31153663e+05 4.70877533e+05 8.03809418e+05 | -4.31153663e+05 4.70877533e+05 8.03809418e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ce, PBC = TFT (Configuration in file "config-Ce-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 838683.5651798114 2^p V(r_1,...,r_N) = 838683.5651798197 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.31543174e+05 -6.15914074e+04 1.84110823e+05 | -3.31543174e+05 -6.15914074e+04 1.84110823e+05 1 -2.61348416e+05 1.67721003e+05 3.66133570e+05 | -2.61348416e+05 1.67721003e+05 3.66133570e+05 2 2.99692427e+05 -1.64992318e+05 -2.55749042e+05 | 2.99692427e+05 -1.64992318e+05 -2.55749042e+05 3 2.93199163e+05 5.88627223e+04 -2.94495351e+05 | 2.93199163e+05 5.88627223e+04 -2.94495351e+05 4 -3.31543174e+05 -6.15914074e+04 1.84110823e+05 | -3.31543174e+05 -6.15914074e+04 1.84110823e+05 5 -2.61348416e+05 1.67721003e+05 3.66133570e+05 | -2.61348416e+05 1.67721003e+05 3.66133570e+05 6 2.99692427e+05 -1.64992318e+05 -2.55749042e+05 | 2.99692427e+05 -1.64992318e+05 -2.55749042e+05 7 2.93199163e+05 5.88627223e+04 -2.94495351e+05 | 2.93199163e+05 5.88627223e+04 -2.94495351e+05 8 -3.31543174e+05 -6.15914074e+04 1.84110823e+05 | -3.31543174e+05 -6.15914074e+04 1.84110823e+05 9 -2.61348416e+05 1.67721003e+05 3.66133570e+05 | -2.61348416e+05 1.67721003e+05 3.66133570e+05 10 2.99692427e+05 -1.64992318e+05 -2.55749042e+05 | 2.99692427e+05 -1.64992318e+05 -2.55749042e+05 11 2.93199163e+05 5.88627223e+04 -2.94495351e+05 | 2.93199163e+05 5.88627223e+04 -2.94495351e+05 12 -3.31543174e+05 -6.15914074e+04 1.84110823e+05 | -3.31543174e+05 -6.15914074e+04 1.84110823e+05 13 -2.61348416e+05 1.67721003e+05 3.66133570e+05 | -2.61348416e+05 1.67721003e+05 3.66133570e+05 14 2.99692427e+05 -1.64992318e+05 -2.55749042e+05 | 2.99692427e+05 -1.64992318e+05 -2.55749042e+05 15 2.93199163e+05 5.88627223e+04 -2.94495351e+05 | 2.93199163e+05 5.88627223e+04 -2.94495351e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ce, PBC = TFF (Configuration in file "config-Ce-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 234545.97087881414 2^p V(r_1,...,r_N) = 234545.97087881423 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.79407999e+04 -1.12999768e+05 -9.21066285e+04 | -6.79407999e+04 -1.12999768e+05 -9.21066285e+04 1 4.97278657e+04 1.20490098e+05 -8.89158900e+04 | 4.97278657e+04 1.20490098e+05 -8.89158900e+04 2 -3.94122967e+04 -2.56841886e+05 1.05576557e+05 | -3.94122967e+04 -2.56841886e+05 1.05576557e+05 3 5.76252310e+04 2.49351556e+05 7.54459617e+04 | 5.76252310e+04 2.49351556e+05 7.54459617e+04 4 -6.79407999e+04 -1.12999768e+05 -9.21066285e+04 | -6.79407999e+04 -1.12999768e+05 -9.21066285e+04 5 4.97278657e+04 1.20490098e+05 -8.89158900e+04 | 4.97278657e+04 1.20490098e+05 -8.89158900e+04 6 -3.94122967e+04 -2.56841886e+05 1.05576557e+05 | -3.94122967e+04 -2.56841886e+05 1.05576557e+05 7 5.76252310e+04 2.49351556e+05 7.54459617e+04 | 5.76252310e+04 2.49351556e+05 7.54459617e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ce, PBC = FTT (Configuration in file "config-Ce-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1556350.9702146607 2^p V(r_1,...,r_N) = 1556350.970214665 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.80808053e+05 -1.14947300e+06 1.01852684e+06 | -3.80808053e+05 -1.14947300e+06 1.01852684e+06 1 3.76934035e+05 1.40459623e+05 1.94426603e+05 | 3.76934035e+05 1.40459623e+05 1.94426603e+05 2 2.81863359e+05 -2.72195376e+05 -4.12832821e+04 | 2.81863359e+05 -2.72195376e+05 -4.12832821e+04 3 -2.77989341e+05 1.28120875e+06 -1.17167017e+06 | -2.77989341e+05 1.28120875e+06 -1.17167017e+06 4 -3.80808053e+05 -1.14947300e+06 1.01852684e+06 | -3.80808053e+05 -1.14947300e+06 1.01852684e+06 5 3.76934035e+05 1.40459623e+05 1.94426603e+05 | 3.76934035e+05 1.40459623e+05 1.94426603e+05 6 2.81863359e+05 -2.72195376e+05 -4.12832821e+04 | 2.81863359e+05 -2.72195376e+05 -4.12832821e+04 7 -2.77989341e+05 1.28120875e+06 -1.17167017e+06 | -2.77989341e+05 1.28120875e+06 -1.17167017e+06 8 -3.80808053e+05 -1.14947300e+06 1.01852684e+06 | -3.80808053e+05 -1.14947300e+06 1.01852684e+06 9 3.76934035e+05 1.40459623e+05 1.94426603e+05 | 3.76934035e+05 1.40459623e+05 1.94426603e+05 10 2.81863359e+05 -2.72195376e+05 -4.12832821e+04 | 2.81863359e+05 -2.72195376e+05 -4.12832821e+04 11 -2.77989341e+05 1.28120875e+06 -1.17167017e+06 | -2.77989341e+05 1.28120875e+06 -1.17167017e+06 12 -3.80808053e+05 -1.14947300e+06 1.01852684e+06 | -3.80808053e+05 -1.14947300e+06 1.01852684e+06 13 3.76934035e+05 1.40459623e+05 1.94426603e+05 | 3.76934035e+05 1.40459623e+05 1.94426603e+05 14 2.81863359e+05 -2.72195376e+05 -4.12832821e+04 | 2.81863359e+05 -2.72195376e+05 -4.12832821e+04 15 -2.77989341e+05 1.28120875e+06 -1.17167017e+06 | -2.77989341e+05 1.28120875e+06 -1.17167017e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ce, PBC = FTF (Configuration in file "config-Ce-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 343191.4458041067 2^p V(r_1,...,r_N) = 343191.4458041067 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.72681339e+05 4.07581138e+05 -4.15509286e+05 | -1.72681339e+05 4.07581138e+05 -4.15509286e+05 1 2.05050218e+05 -8.04609049e+04 -1.18004402e+05 | 2.05050218e+05 -8.04609049e+04 -1.18004402e+05 2 1.52794534e+05 -5.07385740e+04 1.32415999e+05 | 1.52794534e+05 -5.07385740e+04 1.32415999e+05 3 -1.85163413e+05 -2.76381659e+05 4.01097690e+05 | -1.85163413e+05 -2.76381659e+05 4.01097690e+05 4 -1.72681339e+05 4.07581138e+05 -4.15509286e+05 | -1.72681339e+05 4.07581138e+05 -4.15509286e+05 5 2.05050218e+05 -8.04609049e+04 -1.18004402e+05 | 2.05050218e+05 -8.04609049e+04 -1.18004402e+05 6 1.52794534e+05 -5.07385740e+04 1.32415999e+05 | 1.52794534e+05 -5.07385740e+04 1.32415999e+05 7 -1.85163413e+05 -2.76381659e+05 4.01097690e+05 | -1.85163413e+05 -2.76381659e+05 4.01097690e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ce, PBC = FFT (Configuration in file "config-Ce-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 306272.5319199751 2^p V(r_1,...,r_N) = 306272.5319199754 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.81408619e+05 -2.84376288e+05 -1.25414985e+05 | -1.81408619e+05 -2.84376288e+05 -1.25414985e+05 1 2.39054344e+05 2.86742118e+05 -1.61744090e+05 | 2.39054344e+05 2.86742118e+05 -1.61744090e+05 2 1.28024658e+05 -1.95860774e+05 9.56267063e+04 | 1.28024658e+05 -1.95860774e+05 9.56267063e+04 3 -1.85670384e+05 1.93494944e+05 1.91532368e+05 | -1.85670384e+05 1.93494944e+05 1.91532368e+05 4 -1.81408619e+05 -2.84376288e+05 -1.25414985e+05 | -1.81408619e+05 -2.84376288e+05 -1.25414985e+05 5 2.39054344e+05 2.86742118e+05 -1.61744090e+05 | 2.39054344e+05 2.86742118e+05 -1.61744090e+05 6 1.28024658e+05 -1.95860774e+05 9.56267063e+04 | 1.28024658e+05 -1.95860774e+05 9.56267063e+04 7 -1.85670384e+05 1.93494944e+05 1.91532368e+05 | -1.85670384e+05 1.93494944e+05 1.91532368e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cf, PBC = TTT (Configuration in file "config-Cf-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 52962.71886531544 2^p V(r_1,...,r_N) = 52962.71886531616 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.42627955e+03 3.02164036e+03 3.28938384e+03 | 2.42627955e+03 3.02164036e+03 3.28938384e+03 1 3.25977624e+03 -2.08948897e+03 8.25022766e+03 | 3.25977624e+03 -2.08948897e+03 8.25022766e+03 2 -2.14076530e+03 7.67765019e+03 -4.97136614e+03 | -2.14076530e+03 7.67765019e+03 -4.97136614e+03 3 -3.54529048e+03 -8.60980159e+03 -6.56824536e+03 | -3.54529048e+03 -8.60980159e+03 -6.56824536e+03 4 2.42627955e+03 3.02164036e+03 3.28938384e+03 | 2.42627955e+03 3.02164036e+03 3.28938384e+03 5 3.25977624e+03 -2.08948897e+03 8.25022766e+03 | 3.25977624e+03 -2.08948897e+03 8.25022766e+03 6 -2.14076530e+03 7.67765019e+03 -4.97136614e+03 | -2.14076530e+03 7.67765019e+03 -4.97136614e+03 7 -3.54529048e+03 -8.60980159e+03 -6.56824536e+03 | -3.54529048e+03 -8.60980159e+03 -6.56824536e+03 8 2.42627955e+03 3.02164036e+03 3.28938384e+03 | 2.42627955e+03 3.02164036e+03 3.28938384e+03 9 3.25977624e+03 -2.08948897e+03 8.25022766e+03 | 3.25977624e+03 -2.08948897e+03 8.25022766e+03 10 -2.14076530e+03 7.67765019e+03 -4.97136614e+03 | -2.14076530e+03 7.67765019e+03 -4.97136614e+03 11 -3.54529048e+03 -8.60980159e+03 -6.56824536e+03 | -3.54529048e+03 -8.60980159e+03 -6.56824536e+03 12 2.42627955e+03 3.02164036e+03 3.28938384e+03 | 2.42627955e+03 3.02164036e+03 3.28938384e+03 13 3.25977624e+03 -2.08948897e+03 8.25022766e+03 | 3.25977624e+03 -2.08948897e+03 8.25022766e+03 14 -2.14076530e+03 7.67765019e+03 -4.97136614e+03 | -2.14076530e+03 7.67765019e+03 -4.97136614e+03 15 -3.54529048e+03 -8.60980159e+03 -6.56824536e+03 | -3.54529048e+03 -8.60980159e+03 -6.56824536e+03 16 2.42627955e+03 3.02164036e+03 3.28938384e+03 | 2.42627955e+03 3.02164036e+03 3.28938384e+03 17 3.25977624e+03 -2.08948897e+03 8.25022766e+03 | 3.25977624e+03 -2.08948897e+03 8.25022766e+03 18 -2.14076530e+03 7.67765019e+03 -4.97136614e+03 | -2.14076530e+03 7.67765019e+03 -4.97136614e+03 19 -3.54529048e+03 -8.60980159e+03 -6.56824536e+03 | -3.54529048e+03 -8.60980159e+03 -6.56824536e+03 20 2.42627955e+03 3.02164036e+03 3.28938384e+03 | 2.42627955e+03 3.02164036e+03 3.28938384e+03 21 3.25977624e+03 -2.08948897e+03 8.25022766e+03 | 3.25977624e+03 -2.08948897e+03 8.25022766e+03 22 -2.14076530e+03 7.67765019e+03 -4.97136614e+03 | -2.14076530e+03 7.67765019e+03 -4.97136614e+03 23 -3.54529048e+03 -8.60980159e+03 -6.56824536e+03 | -3.54529048e+03 -8.60980159e+03 -6.56824536e+03 24 2.42627955e+03 3.02164036e+03 3.28938384e+03 | 2.42627955e+03 3.02164036e+03 3.28938384e+03 25 3.25977624e+03 -2.08948897e+03 8.25022766e+03 | 3.25977624e+03 -2.08948897e+03 8.25022766e+03 26 -2.14076530e+03 7.67765019e+03 -4.97136614e+03 | -2.14076530e+03 7.67765019e+03 -4.97136614e+03 27 -3.54529048e+03 -8.60980159e+03 -6.56824536e+03 | -3.54529048e+03 -8.60980159e+03 -6.56824536e+03 28 2.42627955e+03 3.02164036e+03 3.28938384e+03 | 2.42627955e+03 3.02164036e+03 3.28938384e+03 29 3.25977624e+03 -2.08948897e+03 8.25022766e+03 | 3.25977624e+03 -2.08948897e+03 8.25022766e+03 30 -2.14076530e+03 7.67765019e+03 -4.97136614e+03 | -2.14076530e+03 7.67765019e+03 -4.97136614e+03 31 -3.54529048e+03 -8.60980159e+03 -6.56824536e+03 | -3.54529048e+03 -8.60980159e+03 -6.56824536e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cf, PBC = TTF (Configuration in file "config-Cf-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 26320.322527063097 2^p V(r_1,...,r_N) = 26320.322527063076 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.04425962e+04 1.15298624e+04 -1.63769250e+04 | -1.04425962e+04 1.15298624e+04 -1.63769250e+04 1 5.33900682e+03 -7.43531810e+03 -4.11016827e+03 | 5.33900682e+03 -7.43531810e+03 -4.11016827e+03 2 8.22907388e+03 4.86088514e+03 1.12611843e+04 | 8.22907388e+03 4.86088514e+03 1.12611843e+04 3 -3.12548452e+03 -8.95542941e+03 9.22590895e+03 | -3.12548452e+03 -8.95542941e+03 9.22590895e+03 4 -1.04425962e+04 1.15298624e+04 -1.63769250e+04 | -1.04425962e+04 1.15298624e+04 -1.63769250e+04 5 5.33900682e+03 -7.43531810e+03 -4.11016827e+03 | 5.33900682e+03 -7.43531810e+03 -4.11016827e+03 6 8.22907388e+03 4.86088514e+03 1.12611843e+04 | 8.22907388e+03 4.86088514e+03 1.12611843e+04 7 -3.12548452e+03 -8.95542941e+03 9.22590895e+03 | -3.12548452e+03 -8.95542941e+03 9.22590895e+03 8 -1.04425962e+04 1.15298624e+04 -1.63769250e+04 | -1.04425962e+04 1.15298624e+04 -1.63769250e+04 9 5.33900682e+03 -7.43531810e+03 -4.11016827e+03 | 5.33900682e+03 -7.43531810e+03 -4.11016827e+03 10 8.22907388e+03 4.86088514e+03 1.12611843e+04 | 8.22907388e+03 4.86088514e+03 1.12611843e+04 11 -3.12548452e+03 -8.95542941e+03 9.22590895e+03 | -3.12548452e+03 -8.95542941e+03 9.22590895e+03 12 -1.04425962e+04 1.15298624e+04 -1.63769250e+04 | -1.04425962e+04 1.15298624e+04 -1.63769250e+04 13 5.33900682e+03 -7.43531810e+03 -4.11016827e+03 | 5.33900682e+03 -7.43531810e+03 -4.11016827e+03 14 8.22907388e+03 4.86088514e+03 1.12611843e+04 | 8.22907388e+03 4.86088514e+03 1.12611843e+04 15 -3.12548452e+03 -8.95542941e+03 9.22590895e+03 | -3.12548452e+03 -8.95542941e+03 9.22590895e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cf, PBC = TFT (Configuration in file "config-Cf-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 60279.815831164524 2^p V(r_1,...,r_N) = 60279.81583116442 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.63926094e+04 -1.63700448e+04 2.64653601e+04 | -2.63926094e+04 -1.63700448e+04 2.64653601e+04 1 1.22118651e+04 1.47540744e+04 1.00020292e+04 | 1.22118651e+04 1.47540744e+04 1.00020292e+04 2 4.66476442e+04 -3.13923248e+04 -2.08082932e+04 | 4.66476442e+04 -3.13923248e+04 -2.08082932e+04 3 -3.24668998e+04 3.30082952e+04 -1.56590961e+04 | -3.24668998e+04 3.30082952e+04 -1.56590961e+04 4 -2.63926094e+04 -1.63700448e+04 2.64653601e+04 | -2.63926094e+04 -1.63700448e+04 2.64653601e+04 5 1.22118651e+04 1.47540744e+04 1.00020292e+04 | 1.22118651e+04 1.47540744e+04 1.00020292e+04 6 4.66476442e+04 -3.13923248e+04 -2.08082932e+04 | 4.66476442e+04 -3.13923248e+04 -2.08082932e+04 7 -3.24668998e+04 3.30082952e+04 -1.56590961e+04 | -3.24668998e+04 3.30082952e+04 -1.56590961e+04 8 -2.63926094e+04 -1.63700448e+04 2.64653601e+04 | -2.63926094e+04 -1.63700448e+04 2.64653601e+04 9 1.22118651e+04 1.47540744e+04 1.00020292e+04 | 1.22118651e+04 1.47540744e+04 1.00020292e+04 10 4.66476442e+04 -3.13923248e+04 -2.08082932e+04 | 4.66476442e+04 -3.13923248e+04 -2.08082932e+04 11 -3.24668998e+04 3.30082952e+04 -1.56590961e+04 | -3.24668998e+04 3.30082952e+04 -1.56590961e+04 12 -2.63926094e+04 -1.63700448e+04 2.64653601e+04 | -2.63926094e+04 -1.63700448e+04 2.64653601e+04 13 1.22118651e+04 1.47540744e+04 1.00020292e+04 | 1.22118651e+04 1.47540744e+04 1.00020292e+04 14 4.66476442e+04 -3.13923248e+04 -2.08082932e+04 | 4.66476442e+04 -3.13923248e+04 -2.08082932e+04 15 -3.24668998e+04 3.30082952e+04 -1.56590961e+04 | -3.24668998e+04 3.30082952e+04 -1.56590961e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cf, PBC = TFF (Configuration in file "config-Cf-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 19279.836555912563 2^p V(r_1,...,r_N) = 19279.83655591254 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.76512883e+04 -1.39798526e+04 -1.12313397e+04 | 1.76512883e+04 -1.39798526e+04 -1.12313397e+04 1 -9.63486183e+03 2.77885666e+04 -2.50989602e+04 | -9.63486183e+03 2.77885666e+04 -2.50989602e+04 2 -6.84152673e+03 -1.90886255e+04 3.15167924e+04 | -6.84152673e+03 -1.90886255e+04 3.15167924e+04 3 -1.17489975e+03 5.27991151e+03 4.81350755e+03 | -1.17489975e+03 5.27991151e+03 4.81350755e+03 4 1.76512883e+04 -1.39798526e+04 -1.12313397e+04 | 1.76512883e+04 -1.39798526e+04 -1.12313397e+04 5 -9.63486183e+03 2.77885666e+04 -2.50989602e+04 | -9.63486183e+03 2.77885666e+04 -2.50989602e+04 6 -6.84152673e+03 -1.90886255e+04 3.15167924e+04 | -6.84152673e+03 -1.90886255e+04 3.15167924e+04 7 -1.17489975e+03 5.27991151e+03 4.81350755e+03 | -1.17489975e+03 5.27991151e+03 4.81350755e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cf, PBC = FTT (Configuration in file "config-Cf-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 21210.42473302852 2^p V(r_1,...,r_N) = 21210.424733028554 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.90042830e+03 6.34242550e+03 1.59135814e+03 | -6.90042830e+03 6.34242550e+03 1.59135814e+03 1 8.57743636e+03 2.08719085e+03 -1.17578363e+03 | 8.57743636e+03 2.08719085e+03 -1.17578363e+03 2 4.65278717e+03 -4.35601470e+03 6.78759658e+03 | 4.65278717e+03 -4.35601470e+03 6.78759658e+03 3 -6.32979524e+03 -4.07360164e+03 -7.20317109e+03 | -6.32979524e+03 -4.07360164e+03 -7.20317109e+03 4 -6.90042830e+03 6.34242550e+03 1.59135814e+03 | -6.90042830e+03 6.34242550e+03 1.59135814e+03 5 8.57743636e+03 2.08719085e+03 -1.17578363e+03 | 8.57743636e+03 2.08719085e+03 -1.17578363e+03 6 4.65278717e+03 -4.35601470e+03 6.78759658e+03 | 4.65278717e+03 -4.35601470e+03 6.78759658e+03 7 -6.32979524e+03 -4.07360164e+03 -7.20317109e+03 | -6.32979524e+03 -4.07360164e+03 -7.20317109e+03 8 -6.90042830e+03 6.34242550e+03 1.59135814e+03 | -6.90042830e+03 6.34242550e+03 1.59135814e+03 9 8.57743636e+03 2.08719085e+03 -1.17578363e+03 | 8.57743636e+03 2.08719085e+03 -1.17578363e+03 10 4.65278717e+03 -4.35601470e+03 6.78759658e+03 | 4.65278717e+03 -4.35601470e+03 6.78759658e+03 11 -6.32979524e+03 -4.07360164e+03 -7.20317109e+03 | -6.32979524e+03 -4.07360164e+03 -7.20317109e+03 12 -6.90042830e+03 6.34242550e+03 1.59135814e+03 | -6.90042830e+03 6.34242550e+03 1.59135814e+03 13 8.57743636e+03 2.08719085e+03 -1.17578363e+03 | 8.57743636e+03 2.08719085e+03 -1.17578363e+03 14 4.65278717e+03 -4.35601470e+03 6.78759658e+03 | 4.65278717e+03 -4.35601470e+03 6.78759658e+03 15 -6.32979524e+03 -4.07360164e+03 -7.20317109e+03 | -6.32979524e+03 -4.07360164e+03 -7.20317109e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cf, PBC = FTF (Configuration in file "config-Cf-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 60343.96982915202 2^p V(r_1,...,r_N) = 60343.969829152054 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.12646691e+05 8.92824388e+04 -3.47213655e+04 | -1.12646691e+05 8.92824388e+04 -3.47213655e+04 1 9.14832891e+04 -8.43323809e+04 -4.36395472e+04 | 9.14832891e+04 -8.43323809e+04 -4.36395472e+04 2 4.31000683e+04 2.26779581e+04 4.44243052e+04 | 4.31000683e+04 2.26779581e+04 4.44243052e+04 3 -2.19366667e+04 -2.76280161e+04 3.39366074e+04 | -2.19366667e+04 -2.76280161e+04 3.39366074e+04 4 -1.12646691e+05 8.92824388e+04 -3.47213655e+04 | -1.12646691e+05 8.92824388e+04 -3.47213655e+04 5 9.14832891e+04 -8.43323809e+04 -4.36395472e+04 | 9.14832891e+04 -8.43323809e+04 -4.36395472e+04 6 4.31000683e+04 2.26779581e+04 4.44243052e+04 | 4.31000683e+04 2.26779581e+04 4.44243052e+04 7 -2.19366667e+04 -2.76280161e+04 3.39366074e+04 | -2.19366667e+04 -2.76280161e+04 3.39366074e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cf, PBC = FFT (Configuration in file "config-Cf-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 12248.080222911185 2^p V(r_1,...,r_N) = 12248.080222911187 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.10437472e+04 -1.01019364e+04 1.27555087e+03 | -1.10437472e+04 -1.01019364e+04 1.27555087e+03 1 1.60263332e+04 1.06731821e+04 1.11747076e+04 | 1.60263332e+04 1.06731821e+04 1.11747076e+04 2 5.70961292e+03 -5.13618958e+03 -3.06426900e+03 | 5.70961292e+03 -5.13618958e+03 -3.06426900e+03 3 -1.06921989e+04 4.56494389e+03 -9.38598945e+03 | -1.06921989e+04 4.56494389e+03 -9.38598945e+03 4 -1.10437472e+04 -1.01019364e+04 1.27555087e+03 | -1.10437472e+04 -1.01019364e+04 1.27555087e+03 5 1.60263332e+04 1.06731821e+04 1.11747076e+04 | 1.60263332e+04 1.06731821e+04 1.11747076e+04 6 5.70961292e+03 -5.13618958e+03 -3.06426900e+03 | 5.70961292e+03 -5.13618958e+03 -3.06426900e+03 7 -1.06921989e+04 4.56494389e+03 -9.38598945e+03 | -1.06921989e+04 4.56494389e+03 -9.38598945e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cl, PBC = TTT (Configuration in file "config-Cl-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -610.7118612821654 2^p V(r_1,...,r_N) = -610.71186128217 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.06484747e+02 3.13190105e+01 -1.95145229e+02 | 2.06484747e+02 3.13190105e+01 -1.95145229e+02 1 -8.35964736e+01 -3.82741875e+01 -4.49141359e+01 | -8.35964736e+01 -3.82741875e+01 -4.49141359e+01 2 -2.56157538e+02 -7.32128060e+01 1.66638815e+02 | -2.56157538e+02 -7.32128060e+01 1.66638815e+02 3 1.33269265e+02 8.01679830e+01 7.34205499e+01 | 1.33269265e+02 8.01679830e+01 7.34205499e+01 4 2.06484747e+02 3.13190105e+01 -1.95145229e+02 | 2.06484747e+02 3.13190105e+01 -1.95145229e+02 5 -8.35964736e+01 -3.82741875e+01 -4.49141359e+01 | -8.35964736e+01 -3.82741875e+01 -4.49141359e+01 6 -2.56157538e+02 -7.32128060e+01 1.66638815e+02 | -2.56157538e+02 -7.32128060e+01 1.66638815e+02 7 1.33269265e+02 8.01679830e+01 7.34205499e+01 | 1.33269265e+02 8.01679830e+01 7.34205499e+01 8 2.06484747e+02 3.13190105e+01 -1.95145229e+02 | 2.06484747e+02 3.13190105e+01 -1.95145229e+02 9 -8.35964736e+01 -3.82741875e+01 -4.49141359e+01 | -8.35964736e+01 -3.82741875e+01 -4.49141359e+01 10 -2.56157538e+02 -7.32128060e+01 1.66638815e+02 | -2.56157538e+02 -7.32128060e+01 1.66638815e+02 11 1.33269265e+02 8.01679830e+01 7.34205499e+01 | 1.33269265e+02 8.01679830e+01 7.34205499e+01 12 2.06484747e+02 3.13190105e+01 -1.95145229e+02 | 2.06484747e+02 3.13190105e+01 -1.95145229e+02 13 -8.35964736e+01 -3.82741875e+01 -4.49141359e+01 | -8.35964736e+01 -3.82741875e+01 -4.49141359e+01 14 -2.56157538e+02 -7.32128060e+01 1.66638815e+02 | -2.56157538e+02 -7.32128060e+01 1.66638815e+02 15 1.33269265e+02 8.01679830e+01 7.34205499e+01 | 1.33269265e+02 8.01679830e+01 7.34205499e+01 16 2.06484747e+02 3.13190105e+01 -1.95145229e+02 | 2.06484747e+02 3.13190105e+01 -1.95145229e+02 17 -8.35964736e+01 -3.82741875e+01 -4.49141359e+01 | -8.35964736e+01 -3.82741875e+01 -4.49141359e+01 18 -2.56157538e+02 -7.32128060e+01 1.66638815e+02 | -2.56157538e+02 -7.32128060e+01 1.66638815e+02 19 1.33269265e+02 8.01679830e+01 7.34205499e+01 | 1.33269265e+02 8.01679830e+01 7.34205499e+01 20 2.06484747e+02 3.13190105e+01 -1.95145229e+02 | 2.06484747e+02 3.13190105e+01 -1.95145229e+02 21 -8.35964736e+01 -3.82741875e+01 -4.49141359e+01 | -8.35964736e+01 -3.82741875e+01 -4.49141359e+01 22 -2.56157538e+02 -7.32128060e+01 1.66638815e+02 | -2.56157538e+02 -7.32128060e+01 1.66638815e+02 23 1.33269265e+02 8.01679830e+01 7.34205499e+01 | 1.33269265e+02 8.01679830e+01 7.34205499e+01 24 2.06484747e+02 3.13190105e+01 -1.95145229e+02 | 2.06484747e+02 3.13190105e+01 -1.95145229e+02 25 -8.35964736e+01 -3.82741875e+01 -4.49141359e+01 | -8.35964736e+01 -3.82741875e+01 -4.49141359e+01 26 -2.56157538e+02 -7.32128060e+01 1.66638815e+02 | -2.56157538e+02 -7.32128060e+01 1.66638815e+02 27 1.33269265e+02 8.01679830e+01 7.34205499e+01 | 1.33269265e+02 8.01679830e+01 7.34205499e+01 28 2.06484747e+02 3.13190105e+01 -1.95145229e+02 | 2.06484747e+02 3.13190105e+01 -1.95145229e+02 29 -8.35964736e+01 -3.82741875e+01 -4.49141359e+01 | -8.35964736e+01 -3.82741875e+01 -4.49141359e+01 30 -2.56157538e+02 -7.32128060e+01 1.66638815e+02 | -2.56157538e+02 -7.32128060e+01 1.66638815e+02 31 1.33269265e+02 8.01679830e+01 7.34205499e+01 | 1.33269265e+02 8.01679830e+01 7.34205499e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cl, PBC = TTF (Configuration in file "config-Cl-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -174.45109944881762 2^p V(r_1,...,r_N) = -174.45109944881904 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.89397405e+01 8.93268258e+01 -2.53410008e+01 | -9.89397405e+01 8.93268258e+01 -2.53410008e+01 1 1.73049412e+02 -1.45378734e+02 -9.84469892e+01 | 1.73049412e+02 -1.45378734e+02 -9.84469892e+01 2 4.13628121e+01 7.52652137e+01 7.09449504e+01 | 4.13628121e+01 7.52652137e+01 7.09449504e+01 3 -1.15472484e+02 -1.92133051e+01 5.28430396e+01 | -1.15472484e+02 -1.92133051e+01 5.28430396e+01 4 -9.89397405e+01 8.93268258e+01 -2.53410008e+01 | -9.89397405e+01 8.93268258e+01 -2.53410008e+01 5 1.73049412e+02 -1.45378734e+02 -9.84469892e+01 | 1.73049412e+02 -1.45378734e+02 -9.84469892e+01 6 4.13628121e+01 7.52652137e+01 7.09449504e+01 | 4.13628121e+01 7.52652137e+01 7.09449504e+01 7 -1.15472484e+02 -1.92133051e+01 5.28430396e+01 | -1.15472484e+02 -1.92133051e+01 5.28430396e+01 8 -9.89397405e+01 8.93268258e+01 -2.53410008e+01 | -9.89397405e+01 8.93268258e+01 -2.53410008e+01 9 1.73049412e+02 -1.45378734e+02 -9.84469892e+01 | 1.73049412e+02 -1.45378734e+02 -9.84469892e+01 10 4.13628121e+01 7.52652137e+01 7.09449504e+01 | 4.13628121e+01 7.52652137e+01 7.09449504e+01 11 -1.15472484e+02 -1.92133051e+01 5.28430396e+01 | -1.15472484e+02 -1.92133051e+01 5.28430396e+01 12 -9.89397405e+01 8.93268258e+01 -2.53410008e+01 | -9.89397405e+01 8.93268258e+01 -2.53410008e+01 13 1.73049412e+02 -1.45378734e+02 -9.84469892e+01 | 1.73049412e+02 -1.45378734e+02 -9.84469892e+01 14 4.13628121e+01 7.52652137e+01 7.09449504e+01 | 4.13628121e+01 7.52652137e+01 7.09449504e+01 15 -1.15472484e+02 -1.92133051e+01 5.28430396e+01 | -1.15472484e+02 -1.92133051e+01 5.28430396e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cl, PBC = TFT (Configuration in file "config-Cl-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -199.45863378152066 2^p V(r_1,...,r_N) = -199.45863378152185 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.68941746e+01 -2.37935479e+01 -1.44465991e+01 | -2.68941746e+01 -2.37935479e+01 -1.44465991e+01 1 1.55217913e+02 3.29806126e+01 1.13620649e+02 | 1.55217913e+02 3.29806126e+01 1.13620649e+02 2 -3.68481072e+01 -3.17074938e+01 1.31862083e+01 | -3.68481072e+01 -3.17074938e+01 1.31862083e+01 3 -9.14756311e+01 2.25204291e+01 -1.12360259e+02 | -9.14756311e+01 2.25204291e+01 -1.12360259e+02 4 -2.68941746e+01 -2.37935479e+01 -1.44465991e+01 | -2.68941746e+01 -2.37935479e+01 -1.44465991e+01 5 1.55217913e+02 3.29806126e+01 1.13620649e+02 | 1.55217913e+02 3.29806126e+01 1.13620649e+02 6 -3.68481072e+01 -3.17074938e+01 1.31862083e+01 | -3.68481072e+01 -3.17074938e+01 1.31862083e+01 7 -9.14756311e+01 2.25204291e+01 -1.12360259e+02 | -9.14756311e+01 2.25204291e+01 -1.12360259e+02 8 -2.68941746e+01 -2.37935479e+01 -1.44465991e+01 | -2.68941746e+01 -2.37935479e+01 -1.44465991e+01 9 1.55217913e+02 3.29806126e+01 1.13620649e+02 | 1.55217913e+02 3.29806126e+01 1.13620649e+02 10 -3.68481072e+01 -3.17074938e+01 1.31862083e+01 | -3.68481072e+01 -3.17074938e+01 1.31862083e+01 11 -9.14756311e+01 2.25204291e+01 -1.12360259e+02 | -9.14756311e+01 2.25204291e+01 -1.12360259e+02 12 -2.68941746e+01 -2.37935479e+01 -1.44465991e+01 | -2.68941746e+01 -2.37935479e+01 -1.44465991e+01 13 1.55217913e+02 3.29806126e+01 1.13620649e+02 | 1.55217913e+02 3.29806126e+01 1.13620649e+02 14 -3.68481072e+01 -3.17074938e+01 1.31862083e+01 | -3.68481072e+01 -3.17074938e+01 1.31862083e+01 15 -9.14756311e+01 2.25204291e+01 -1.12360259e+02 | -9.14756311e+01 2.25204291e+01 -1.12360259e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cl, PBC = TFF (Configuration in file "config-Cl-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -6.989517144211532 2^p V(r_1,...,r_N) = -6.989517144211403 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.31140119e+02 -1.64669872e+02 -7.98845862e+01 | 2.31140119e+02 -1.64669872e+02 -7.98845862e+01 1 -2.39310089e+02 1.98994686e+02 -9.26893411e+01 | -2.39310089e+02 1.98994686e+02 -9.26893411e+01 2 -6.61214192e+01 -5.44540490e+01 1.08963201e+02 | -6.61214192e+01 -5.44540490e+01 1.08963201e+02 3 7.42913888e+01 2.01292354e+01 6.36107261e+01 | 7.42913888e+01 2.01292354e+01 6.36107261e+01 4 2.31140119e+02 -1.64669872e+02 -7.98845862e+01 | 2.31140119e+02 -1.64669872e+02 -7.98845862e+01 5 -2.39310089e+02 1.98994686e+02 -9.26893411e+01 | -2.39310089e+02 1.98994686e+02 -9.26893411e+01 6 -6.61214192e+01 -5.44540490e+01 1.08963201e+02 | -6.61214192e+01 -5.44540490e+01 1.08963201e+02 7 7.42913888e+01 2.01292354e+01 6.36107261e+01 | 7.42913888e+01 2.01292354e+01 6.36107261e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cl, PBC = FTT (Configuration in file "config-Cl-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -152.19967283110807 2^p V(r_1,...,r_N) = -152.19967283110842 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.37643849e+02 2.19898298e+01 1.58914694e+02 | -1.37643849e+02 2.19898298e+01 1.58914694e+02 1 5.67803765e+01 -4.02861747e+01 2.43202534e+01 | 5.67803765e+01 -4.02861747e+01 2.43202534e+01 2 2.17961890e+02 -1.09618399e+02 -1.33762224e+02 | 2.17961890e+02 -1.09618399e+02 -1.33762224e+02 3 -1.37098418e+02 1.27914744e+02 -4.94727240e+01 | -1.37098418e+02 1.27914744e+02 -4.94727240e+01 4 -1.37643849e+02 2.19898298e+01 1.58914694e+02 | -1.37643849e+02 2.19898298e+01 1.58914694e+02 5 5.67803765e+01 -4.02861747e+01 2.43202534e+01 | 5.67803765e+01 -4.02861747e+01 2.43202534e+01 6 2.17961890e+02 -1.09618399e+02 -1.33762224e+02 | 2.17961890e+02 -1.09618399e+02 -1.33762224e+02 7 -1.37098418e+02 1.27914744e+02 -4.94727240e+01 | -1.37098418e+02 1.27914744e+02 -4.94727240e+01 8 -1.37643849e+02 2.19898298e+01 1.58914694e+02 | -1.37643849e+02 2.19898298e+01 1.58914694e+02 9 5.67803765e+01 -4.02861747e+01 2.43202534e+01 | 5.67803765e+01 -4.02861747e+01 2.43202534e+01 10 2.17961890e+02 -1.09618399e+02 -1.33762224e+02 | 2.17961890e+02 -1.09618399e+02 -1.33762224e+02 11 -1.37098418e+02 1.27914744e+02 -4.94727240e+01 | -1.37098418e+02 1.27914744e+02 -4.94727240e+01 12 -1.37643849e+02 2.19898298e+01 1.58914694e+02 | -1.37643849e+02 2.19898298e+01 1.58914694e+02 13 5.67803765e+01 -4.02861747e+01 2.43202534e+01 | 5.67803765e+01 -4.02861747e+01 2.43202534e+01 14 2.17961890e+02 -1.09618399e+02 -1.33762224e+02 | 2.17961890e+02 -1.09618399e+02 -1.33762224e+02 15 -1.37098418e+02 1.27914744e+02 -4.94727240e+01 | -1.37098418e+02 1.27914744e+02 -4.94727240e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cl, PBC = FTF (Configuration in file "config-Cl-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1.2598893531137025 2^p V(r_1,...,r_N) = 1.2598893531136675 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.62857345e+01 -3.72984320e+01 -6.67926832e+01 | -3.62857345e+01 -3.72984320e+01 -6.67926832e+01 1 6.86024512e+01 1.56119125e+02 -1.82743533e+02 | 6.86024512e+01 1.56119125e+02 -1.82743533e+02 2 5.14592351e+01 -2.52138360e+02 2.09867999e+02 | 5.14592351e+01 -2.52138360e+02 2.09867999e+02 3 -8.37759519e+01 1.33317667e+02 3.96682178e+01 | -8.37759519e+01 1.33317667e+02 3.96682178e+01 4 -3.62857345e+01 -3.72984320e+01 -6.67926832e+01 | -3.62857345e+01 -3.72984320e+01 -6.67926832e+01 5 6.86024512e+01 1.56119125e+02 -1.82743533e+02 | 6.86024512e+01 1.56119125e+02 -1.82743533e+02 6 5.14592351e+01 -2.52138360e+02 2.09867999e+02 | 5.14592351e+01 -2.52138360e+02 2.09867999e+02 7 -8.37759519e+01 1.33317667e+02 3.96682178e+01 | -8.37759519e+01 1.33317667e+02 3.96682178e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cl, PBC = FFT (Configuration in file "config-Cl-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 125.79104538844115 2^p V(r_1,...,r_N) = 125.79104538844129 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.59431783e+02 -9.46616979e+01 4.23638874e+02 | -4.59431783e+02 -9.46616979e+01 4.23638874e+02 1 5.08585230e+01 3.10671199e+02 2.76043058e+02 | 5.08585230e+01 3.10671199e+02 2.76043058e+02 2 4.46203112e+02 -2.28783427e+02 -6.64903210e+02 | 4.46203112e+02 -2.28783427e+02 -6.64903210e+02 3 -3.76298513e+01 1.27739259e+01 -3.47787213e+01 | -3.76298513e+01 1.27739259e+01 -3.47787213e+01 4 -4.59431783e+02 -9.46616979e+01 4.23638874e+02 | -4.59431783e+02 -9.46616979e+01 4.23638874e+02 5 5.08585230e+01 3.10671199e+02 2.76043058e+02 | 5.08585230e+01 3.10671199e+02 2.76043058e+02 6 4.46203112e+02 -2.28783427e+02 -6.64903210e+02 | 4.46203112e+02 -2.28783427e+02 -6.64903210e+02 7 -3.76298513e+01 1.27739259e+01 -3.47787213e+01 | -3.76298513e+01 1.27739259e+01 -3.47787213e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cm, PBC = TTT (Configuration in file "config-Cm-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 209212.6202835603 2^p V(r_1,...,r_N) = 209212.62028355917 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.32399651e+04 9.26973324e+03 2.51711449e+04 | -2.32399651e+04 9.26973324e+03 2.51711449e+04 1 1.60226731e+04 -5.24504252e+04 5.10870206e+04 | 1.60226731e+04 -5.24504252e+04 5.10870206e+04 2 2.79399147e+04 5.23036627e+04 -6.53015016e+04 | 2.79399147e+04 5.23036627e+04 -6.53015016e+04 3 -2.07226227e+04 -9.12297079e+03 -1.09566639e+04 | -2.07226227e+04 -9.12297079e+03 -1.09566639e+04 4 -2.32399651e+04 9.26973324e+03 2.51711449e+04 | -2.32399651e+04 9.26973324e+03 2.51711449e+04 5 1.60226731e+04 -5.24504252e+04 5.10870206e+04 | 1.60226731e+04 -5.24504252e+04 5.10870206e+04 6 2.79399147e+04 5.23036627e+04 -6.53015016e+04 | 2.79399147e+04 5.23036627e+04 -6.53015016e+04 7 -2.07226227e+04 -9.12297079e+03 -1.09566639e+04 | -2.07226227e+04 -9.12297079e+03 -1.09566639e+04 8 -2.32399651e+04 9.26973324e+03 2.51711449e+04 | -2.32399651e+04 9.26973324e+03 2.51711449e+04 9 1.60226731e+04 -5.24504252e+04 5.10870206e+04 | 1.60226731e+04 -5.24504252e+04 5.10870206e+04 10 2.79399147e+04 5.23036627e+04 -6.53015016e+04 | 2.79399147e+04 5.23036627e+04 -6.53015016e+04 11 -2.07226227e+04 -9.12297079e+03 -1.09566639e+04 | -2.07226227e+04 -9.12297079e+03 -1.09566639e+04 12 -2.32399651e+04 9.26973324e+03 2.51711449e+04 | -2.32399651e+04 9.26973324e+03 2.51711449e+04 13 1.60226731e+04 -5.24504252e+04 5.10870206e+04 | 1.60226731e+04 -5.24504252e+04 5.10870206e+04 14 2.79399147e+04 5.23036627e+04 -6.53015016e+04 | 2.79399147e+04 5.23036627e+04 -6.53015016e+04 15 -2.07226227e+04 -9.12297079e+03 -1.09566639e+04 | -2.07226227e+04 -9.12297079e+03 -1.09566639e+04 16 -2.32399651e+04 9.26973324e+03 2.51711449e+04 | -2.32399651e+04 9.26973324e+03 2.51711449e+04 17 1.60226731e+04 -5.24504252e+04 5.10870206e+04 | 1.60226731e+04 -5.24504252e+04 5.10870206e+04 18 2.79399147e+04 5.23036627e+04 -6.53015016e+04 | 2.79399147e+04 5.23036627e+04 -6.53015016e+04 19 -2.07226227e+04 -9.12297079e+03 -1.09566639e+04 | -2.07226227e+04 -9.12297079e+03 -1.09566639e+04 20 -2.32399651e+04 9.26973324e+03 2.51711449e+04 | -2.32399651e+04 9.26973324e+03 2.51711449e+04 21 1.60226731e+04 -5.24504252e+04 5.10870206e+04 | 1.60226731e+04 -5.24504252e+04 5.10870206e+04 22 2.79399147e+04 5.23036627e+04 -6.53015016e+04 | 2.79399147e+04 5.23036627e+04 -6.53015016e+04 23 -2.07226227e+04 -9.12297079e+03 -1.09566639e+04 | -2.07226227e+04 -9.12297079e+03 -1.09566639e+04 24 -2.32399651e+04 9.26973324e+03 2.51711449e+04 | -2.32399651e+04 9.26973324e+03 2.51711449e+04 25 1.60226731e+04 -5.24504252e+04 5.10870206e+04 | 1.60226731e+04 -5.24504252e+04 5.10870206e+04 26 2.79399147e+04 5.23036627e+04 -6.53015016e+04 | 2.79399147e+04 5.23036627e+04 -6.53015016e+04 27 -2.07226227e+04 -9.12297079e+03 -1.09566639e+04 | -2.07226227e+04 -9.12297079e+03 -1.09566639e+04 28 -2.32399651e+04 9.26973324e+03 2.51711449e+04 | -2.32399651e+04 9.26973324e+03 2.51711449e+04 29 1.60226731e+04 -5.24504252e+04 5.10870206e+04 | 1.60226731e+04 -5.24504252e+04 5.10870206e+04 30 2.79399147e+04 5.23036627e+04 -6.53015016e+04 | 2.79399147e+04 5.23036627e+04 -6.53015016e+04 31 -2.07226227e+04 -9.12297079e+03 -1.09566639e+04 | -2.07226227e+04 -9.12297079e+03 -1.09566639e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cm, PBC = TTF (Configuration in file "config-Cm-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 71322.84566042296 2^p V(r_1,...,r_N) = 71322.84566042226 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.31921931e+04 -6.16416156e+03 -1.84741919e+04 | -2.31921931e+04 -6.16416156e+03 -1.84741919e+04 1 1.52214483e+04 2.74795624e+04 -3.33011310e+04 | 1.52214483e+04 2.74795624e+04 -3.33011310e+04 2 1.70526819e+04 -1.89795083e+04 3.79897169e+04 | 1.70526819e+04 -1.89795083e+04 3.79897169e+04 3 -9.08193714e+03 -2.33589262e+03 1.37856061e+04 | -9.08193714e+03 -2.33589262e+03 1.37856061e+04 4 -2.31921931e+04 -6.16416156e+03 -1.84741919e+04 | -2.31921931e+04 -6.16416156e+03 -1.84741919e+04 5 1.52214483e+04 2.74795624e+04 -3.33011310e+04 | 1.52214483e+04 2.74795624e+04 -3.33011310e+04 6 1.70526819e+04 -1.89795083e+04 3.79897169e+04 | 1.70526819e+04 -1.89795083e+04 3.79897169e+04 7 -9.08193714e+03 -2.33589262e+03 1.37856061e+04 | -9.08193714e+03 -2.33589262e+03 1.37856061e+04 8 -2.31921931e+04 -6.16416156e+03 -1.84741919e+04 | -2.31921931e+04 -6.16416156e+03 -1.84741919e+04 9 1.52214483e+04 2.74795624e+04 -3.33011310e+04 | 1.52214483e+04 2.74795624e+04 -3.33011310e+04 10 1.70526819e+04 -1.89795083e+04 3.79897169e+04 | 1.70526819e+04 -1.89795083e+04 3.79897169e+04 11 -9.08193714e+03 -2.33589262e+03 1.37856061e+04 | -9.08193714e+03 -2.33589262e+03 1.37856061e+04 12 -2.31921931e+04 -6.16416156e+03 -1.84741919e+04 | -2.31921931e+04 -6.16416156e+03 -1.84741919e+04 13 1.52214483e+04 2.74795624e+04 -3.33011310e+04 | 1.52214483e+04 2.74795624e+04 -3.33011310e+04 14 1.70526819e+04 -1.89795083e+04 3.79897169e+04 | 1.70526819e+04 -1.89795083e+04 3.79897169e+04 15 -9.08193714e+03 -2.33589262e+03 1.37856061e+04 | -9.08193714e+03 -2.33589262e+03 1.37856061e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cm, PBC = TFT (Configuration in file "config-Cm-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 113209.06933564652 2^p V(r_1,...,r_N) = 113209.06933564544 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.51644720e+03 -4.01984283e+04 2.89877088e+04 | -7.51644720e+03 -4.01984283e+04 2.89877088e+04 1 -7.26078001e+03 3.00960614e+04 2.53020774e+04 | -7.26078001e+03 3.00960614e+04 2.53020774e+04 2 -3.96651172e+04 -5.83974609e+04 -1.24463148e+04 | -3.96651172e+04 -5.83974609e+04 -1.24463148e+04 3 5.44423444e+04 6.84998278e+04 -4.18434713e+04 | 5.44423444e+04 6.84998278e+04 -4.18434713e+04 4 -7.51644720e+03 -4.01984283e+04 2.89877088e+04 | -7.51644720e+03 -4.01984283e+04 2.89877088e+04 5 -7.26078001e+03 3.00960614e+04 2.53020774e+04 | -7.26078001e+03 3.00960614e+04 2.53020774e+04 6 -3.96651172e+04 -5.83974609e+04 -1.24463148e+04 | -3.96651172e+04 -5.83974609e+04 -1.24463148e+04 7 5.44423444e+04 6.84998278e+04 -4.18434713e+04 | 5.44423444e+04 6.84998278e+04 -4.18434713e+04 8 -7.51644720e+03 -4.01984283e+04 2.89877088e+04 | -7.51644720e+03 -4.01984283e+04 2.89877088e+04 9 -7.26078001e+03 3.00960614e+04 2.53020774e+04 | -7.26078001e+03 3.00960614e+04 2.53020774e+04 10 -3.96651172e+04 -5.83974609e+04 -1.24463148e+04 | -3.96651172e+04 -5.83974609e+04 -1.24463148e+04 11 5.44423444e+04 6.84998278e+04 -4.18434713e+04 | 5.44423444e+04 6.84998278e+04 -4.18434713e+04 12 -7.51644720e+03 -4.01984283e+04 2.89877088e+04 | -7.51644720e+03 -4.01984283e+04 2.89877088e+04 13 -7.26078001e+03 3.00960614e+04 2.53020774e+04 | -7.26078001e+03 3.00960614e+04 2.53020774e+04 14 -3.96651172e+04 -5.83974609e+04 -1.24463148e+04 | -3.96651172e+04 -5.83974609e+04 -1.24463148e+04 15 5.44423444e+04 6.84998278e+04 -4.18434713e+04 | 5.44423444e+04 6.84998278e+04 -4.18434713e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cm, PBC = TFF (Configuration in file "config-Cm-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 51541.64529002131 2^p V(r_1,...,r_N) = 51541.64529002127 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.92987780e+04 -1.16962690e+05 -1.51286238e+04 | 8.92987780e+04 -1.16962690e+05 -1.51286238e+04 1 -9.38578528e+04 1.16447645e+05 -9.84465937e+03 | -9.38578528e+04 1.16447645e+05 -9.84465937e+03 2 -1.09935919e+03 -1.24770571e+04 1.05250724e+04 | -1.09935919e+03 -1.24770571e+04 1.05250724e+04 3 5.65843395e+03 1.29921019e+04 1.44482108e+04 | 5.65843395e+03 1.29921019e+04 1.44482108e+04 4 8.92987780e+04 -1.16962690e+05 -1.51286238e+04 | 8.92987780e+04 -1.16962690e+05 -1.51286238e+04 5 -9.38578528e+04 1.16447645e+05 -9.84465937e+03 | -9.38578528e+04 1.16447645e+05 -9.84465937e+03 6 -1.09935919e+03 -1.24770571e+04 1.05250724e+04 | -1.09935919e+03 -1.24770571e+04 1.05250724e+04 7 5.65843395e+03 1.29921019e+04 1.44482108e+04 | 5.65843395e+03 1.29921019e+04 1.44482108e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cm, PBC = FTT (Configuration in file "config-Cm-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 61662.64949461753 2^p V(r_1,...,r_N) = 61662.649494618105 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.65351325e+04 -1.95519895e+04 1.44151218e+04 | -1.65351325e+04 -1.95519895e+04 1.44151218e+04 1 1.90363637e+04 1.41474908e+04 -1.21974866e+04 | 1.90363637e+04 1.41474908e+04 -1.21974866e+04 2 1.47932229e+04 -3.16547038e+03 9.54123597e+03 | 1.47932229e+04 -3.16547038e+03 9.54123597e+03 3 -1.72944541e+04 8.56996905e+03 -1.17588712e+04 | -1.72944541e+04 8.56996905e+03 -1.17588712e+04 4 -1.65351325e+04 -1.95519895e+04 1.44151218e+04 | -1.65351325e+04 -1.95519895e+04 1.44151218e+04 5 1.90363637e+04 1.41474908e+04 -1.21974866e+04 | 1.90363637e+04 1.41474908e+04 -1.21974866e+04 6 1.47932229e+04 -3.16547038e+03 9.54123597e+03 | 1.47932229e+04 -3.16547038e+03 9.54123597e+03 7 -1.72944541e+04 8.56996905e+03 -1.17588712e+04 | -1.72944541e+04 8.56996905e+03 -1.17588712e+04 8 -1.65351325e+04 -1.95519895e+04 1.44151218e+04 | -1.65351325e+04 -1.95519895e+04 1.44151218e+04 9 1.90363637e+04 1.41474908e+04 -1.21974866e+04 | 1.90363637e+04 1.41474908e+04 -1.21974866e+04 10 1.47932229e+04 -3.16547038e+03 9.54123597e+03 | 1.47932229e+04 -3.16547038e+03 9.54123597e+03 11 -1.72944541e+04 8.56996905e+03 -1.17588712e+04 | -1.72944541e+04 8.56996905e+03 -1.17588712e+04 12 -1.65351325e+04 -1.95519895e+04 1.44151218e+04 | -1.65351325e+04 -1.95519895e+04 1.44151218e+04 13 1.90363637e+04 1.41474908e+04 -1.21974866e+04 | 1.90363637e+04 1.41474908e+04 -1.21974866e+04 14 1.47932229e+04 -3.16547038e+03 9.54123597e+03 | 1.47932229e+04 -3.16547038e+03 9.54123597e+03 15 -1.72944541e+04 8.56996905e+03 -1.17588712e+04 | -1.72944541e+04 8.56996905e+03 -1.17588712e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cm, PBC = FTF (Configuration in file "config-Cm-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 164002.20864701335 2^p V(r_1,...,r_N) = 164002.20864701355 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.28283673e+05 -3.76271075e+05 -3.33836177e+04 | -3.28283673e+05 -3.76271075e+05 -3.33836177e+04 1 3.02323305e+05 3.49009517e+05 -8.66039470e+04 | 3.02323305e+05 3.49009517e+05 -8.66039470e+04 2 6.91736135e+04 -3.74242561e+04 4.32038548e+04 | 6.91736135e+04 -3.74242561e+04 4.32038548e+04 3 -4.32132453e+04 6.46858141e+04 7.67837099e+04 | -4.32132453e+04 6.46858141e+04 7.67837099e+04 4 -3.28283673e+05 -3.76271075e+05 -3.33836177e+04 | -3.28283673e+05 -3.76271075e+05 -3.33836177e+04 5 3.02323305e+05 3.49009517e+05 -8.66039470e+04 | 3.02323305e+05 3.49009517e+05 -8.66039470e+04 6 6.91736135e+04 -3.74242561e+04 4.32038548e+04 | 6.91736135e+04 -3.74242561e+04 4.32038548e+04 7 -4.32132453e+04 6.46858141e+04 7.67837099e+04 | -4.32132453e+04 6.46858141e+04 7.67837099e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cm, PBC = FFT (Configuration in file "config-Cm-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 42343.70434423825 2^p V(r_1,...,r_N) = 42343.70434423825 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.44727449e+04 -2.50404289e+04 2.02140024e+04 | -3.44727449e+04 -2.50404289e+04 2.02140024e+04 1 1.77125740e+04 4.43671016e+04 3.17357920e+04 | 1.77125740e+04 4.43671016e+04 3.17357920e+04 2 3.49144114e+04 -4.15191016e+04 -4.76234724e+04 | 3.49144114e+04 -4.15191016e+04 -4.76234724e+04 3 -1.81542405e+04 2.21924289e+04 -4.32632199e+03 | -1.81542405e+04 2.21924289e+04 -4.32632199e+03 4 -3.44727449e+04 -2.50404289e+04 2.02140024e+04 | -3.44727449e+04 -2.50404289e+04 2.02140024e+04 5 1.77125740e+04 4.43671016e+04 3.17357920e+04 | 1.77125740e+04 4.43671016e+04 3.17357920e+04 6 3.49144114e+04 -4.15191016e+04 -4.76234724e+04 | 3.49144114e+04 -4.15191016e+04 -4.76234724e+04 7 -1.81542405e+04 2.21924289e+04 -4.32632199e+03 | -1.81542405e+04 2.21924289e+04 -4.32632199e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cn, PBC = TTT (Configuration in file "config-Cn-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 17.979942002477706 2^p V(r_1,...,r_N) = 17.979942002477546 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.73608882e+00 3.43295216e+00 -9.59239451e+00 | 2.73608882e+00 3.43295216e+00 -9.59239451e+00 1 3.33896532e+00 2.68776522e+00 -2.67818905e+00 | 3.33896532e+00 2.68776522e+00 -2.67818905e+00 2 -5.40509906e+00 -2.59782729e+00 3.34302961e+00 | -5.40509906e+00 -2.59782729e+00 3.34302961e+00 3 -6.69955074e-01 -3.52289009e+00 8.92755395e+00 | -6.69955074e-01 -3.52289009e+00 8.92755395e+00 4 2.73608882e+00 3.43295216e+00 -9.59239451e+00 | 2.73608882e+00 3.43295216e+00 -9.59239451e+00 5 3.33896532e+00 2.68776522e+00 -2.67818905e+00 | 3.33896532e+00 2.68776522e+00 -2.67818905e+00 6 -5.40509906e+00 -2.59782729e+00 3.34302961e+00 | -5.40509906e+00 -2.59782729e+00 3.34302961e+00 7 -6.69955074e-01 -3.52289009e+00 8.92755395e+00 | -6.69955074e-01 -3.52289009e+00 8.92755395e+00 8 2.73608882e+00 3.43295216e+00 -9.59239451e+00 | 2.73608882e+00 3.43295216e+00 -9.59239451e+00 9 3.33896532e+00 2.68776522e+00 -2.67818905e+00 | 3.33896532e+00 2.68776522e+00 -2.67818905e+00 10 -5.40509906e+00 -2.59782729e+00 3.34302961e+00 | -5.40509906e+00 -2.59782729e+00 3.34302961e+00 11 -6.69955074e-01 -3.52289009e+00 8.92755395e+00 | -6.69955074e-01 -3.52289009e+00 8.92755395e+00 12 2.73608882e+00 3.43295216e+00 -9.59239451e+00 | 2.73608882e+00 3.43295216e+00 -9.59239451e+00 13 3.33896532e+00 2.68776522e+00 -2.67818905e+00 | 3.33896532e+00 2.68776522e+00 -2.67818905e+00 14 -5.40509906e+00 -2.59782729e+00 3.34302961e+00 | -5.40509906e+00 -2.59782729e+00 3.34302961e+00 15 -6.69955074e-01 -3.52289009e+00 8.92755395e+00 | -6.69955074e-01 -3.52289009e+00 8.92755395e+00 16 2.73608882e+00 3.43295216e+00 -9.59239451e+00 | 2.73608882e+00 3.43295216e+00 -9.59239451e+00 17 3.33896532e+00 2.68776522e+00 -2.67818905e+00 | 3.33896532e+00 2.68776522e+00 -2.67818905e+00 18 -5.40509906e+00 -2.59782729e+00 3.34302961e+00 | -5.40509906e+00 -2.59782729e+00 3.34302961e+00 19 -6.69955074e-01 -3.52289009e+00 8.92755395e+00 | -6.69955074e-01 -3.52289009e+00 8.92755395e+00 20 2.73608882e+00 3.43295216e+00 -9.59239451e+00 | 2.73608882e+00 3.43295216e+00 -9.59239451e+00 21 3.33896532e+00 2.68776522e+00 -2.67818905e+00 | 3.33896532e+00 2.68776522e+00 -2.67818905e+00 22 -5.40509906e+00 -2.59782729e+00 3.34302961e+00 | -5.40509906e+00 -2.59782729e+00 3.34302961e+00 23 -6.69955074e-01 -3.52289009e+00 8.92755395e+00 | -6.69955074e-01 -3.52289009e+00 8.92755395e+00 24 2.73608882e+00 3.43295216e+00 -9.59239451e+00 | 2.73608882e+00 3.43295216e+00 -9.59239451e+00 25 3.33896532e+00 2.68776522e+00 -2.67818905e+00 | 3.33896532e+00 2.68776522e+00 -2.67818905e+00 26 -5.40509906e+00 -2.59782729e+00 3.34302961e+00 | -5.40509906e+00 -2.59782729e+00 3.34302961e+00 27 -6.69955074e-01 -3.52289009e+00 8.92755395e+00 | -6.69955074e-01 -3.52289009e+00 8.92755395e+00 28 2.73608882e+00 3.43295216e+00 -9.59239451e+00 | 2.73608882e+00 3.43295216e+00 -9.59239451e+00 29 3.33896532e+00 2.68776522e+00 -2.67818905e+00 | 3.33896532e+00 2.68776522e+00 -2.67818905e+00 30 -5.40509906e+00 -2.59782729e+00 3.34302961e+00 | -5.40509906e+00 -2.59782729e+00 3.34302961e+00 31 -6.69955074e-01 -3.52289009e+00 8.92755395e+00 | -6.69955074e-01 -3.52289009e+00 8.92755395e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cn, PBC = TTF (Configuration in file "config-Cn-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8.498729039394128 2^p V(r_1,...,r_N) = 8.49872903939412 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.91756527e+00 6.42974192e+00 -4.18631924e+00 | 3.91756527e+00 6.42974192e+00 -4.18631924e+00 1 -3.12991143e+00 -3.64444749e+00 -3.04377531e+00 | -3.12991143e+00 -3.64444749e+00 -3.04377531e+00 2 4.63555479e+00 -3.25662909e-01 2.46600315e+00 | 4.63555479e+00 -3.25662909e-01 2.46600315e+00 3 -5.42320863e+00 -2.45963152e+00 4.76409140e+00 | -5.42320863e+00 -2.45963152e+00 4.76409140e+00 4 3.91756527e+00 6.42974192e+00 -4.18631924e+00 | 3.91756527e+00 6.42974192e+00 -4.18631924e+00 5 -3.12991143e+00 -3.64444749e+00 -3.04377531e+00 | -3.12991143e+00 -3.64444749e+00 -3.04377531e+00 6 4.63555479e+00 -3.25662909e-01 2.46600315e+00 | 4.63555479e+00 -3.25662909e-01 2.46600315e+00 7 -5.42320863e+00 -2.45963152e+00 4.76409140e+00 | -5.42320863e+00 -2.45963152e+00 4.76409140e+00 8 3.91756527e+00 6.42974192e+00 -4.18631924e+00 | 3.91756527e+00 6.42974192e+00 -4.18631924e+00 9 -3.12991143e+00 -3.64444749e+00 -3.04377531e+00 | -3.12991143e+00 -3.64444749e+00 -3.04377531e+00 10 4.63555479e+00 -3.25662909e-01 2.46600315e+00 | 4.63555479e+00 -3.25662909e-01 2.46600315e+00 11 -5.42320863e+00 -2.45963152e+00 4.76409140e+00 | -5.42320863e+00 -2.45963152e+00 4.76409140e+00 12 3.91756527e+00 6.42974192e+00 -4.18631924e+00 | 3.91756527e+00 6.42974192e+00 -4.18631924e+00 13 -3.12991143e+00 -3.64444749e+00 -3.04377531e+00 | -3.12991143e+00 -3.64444749e+00 -3.04377531e+00 14 4.63555479e+00 -3.25662909e-01 2.46600315e+00 | 4.63555479e+00 -3.25662909e-01 2.46600315e+00 15 -5.42320863e+00 -2.45963152e+00 4.76409140e+00 | -5.42320863e+00 -2.45963152e+00 4.76409140e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cn, PBC = TFT (Configuration in file "config-Cn-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 24.21175865090828 2^p V(r_1,...,r_N) = 24.21175865090837 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.32084126e+00 -1.34547799e+01 -1.46407588e-01 | 5.32084126e+00 -1.34547799e+01 -1.46407588e-01 1 -1.83255721e+00 1.94998614e+01 1.02003079e+01 | -1.83255721e+00 1.94998614e+01 1.02003079e+01 2 -1.17767969e+00 -1.51356103e+01 -1.42913360e+01 | -1.17767969e+00 -1.51356103e+01 -1.42913360e+01 3 -2.31060436e+00 9.09052870e+00 4.23743563e+00 | -2.31060436e+00 9.09052870e+00 4.23743563e+00 4 5.32084126e+00 -1.34547799e+01 -1.46407588e-01 | 5.32084126e+00 -1.34547799e+01 -1.46407588e-01 5 -1.83255721e+00 1.94998614e+01 1.02003079e+01 | -1.83255721e+00 1.94998614e+01 1.02003079e+01 6 -1.17767969e+00 -1.51356103e+01 -1.42913360e+01 | -1.17767969e+00 -1.51356103e+01 -1.42913360e+01 7 -2.31060436e+00 9.09052870e+00 4.23743563e+00 | -2.31060436e+00 9.09052870e+00 4.23743563e+00 8 5.32084126e+00 -1.34547799e+01 -1.46407588e-01 | 5.32084126e+00 -1.34547799e+01 -1.46407588e-01 9 -1.83255721e+00 1.94998614e+01 1.02003079e+01 | -1.83255721e+00 1.94998614e+01 1.02003079e+01 10 -1.17767969e+00 -1.51356103e+01 -1.42913360e+01 | -1.17767969e+00 -1.51356103e+01 -1.42913360e+01 11 -2.31060436e+00 9.09052870e+00 4.23743563e+00 | -2.31060436e+00 9.09052870e+00 4.23743563e+00 12 5.32084126e+00 -1.34547799e+01 -1.46407588e-01 | 5.32084126e+00 -1.34547799e+01 -1.46407588e-01 13 -1.83255721e+00 1.94998614e+01 1.02003079e+01 | -1.83255721e+00 1.94998614e+01 1.02003079e+01 14 -1.17767969e+00 -1.51356103e+01 -1.42913360e+01 | -1.17767969e+00 -1.51356103e+01 -1.42913360e+01 15 -2.31060436e+00 9.09052870e+00 4.23743563e+00 | -2.31060436e+00 9.09052870e+00 4.23743563e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cn, PBC = TFF (Configuration in file "config-Cn-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 41.62593298576204 2^p V(r_1,...,r_N) = 41.625932985762084 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.23035842e+01 -4.06982850e+01 -3.10513130e+01 | 7.23035842e+01 -4.06982850e+01 -3.10513130e+01 1 -4.18939350e+01 6.43859062e+01 -4.01605482e+01 | -4.18939350e+01 6.43859062e+01 -4.01605482e+01 2 -4.39353788e+01 -4.23832961e+01 5.76024156e+01 | -4.39353788e+01 -4.23832961e+01 5.76024156e+01 3 1.35257295e+01 1.86956748e+01 1.36094457e+01 | 1.35257295e+01 1.86956748e+01 1.36094457e+01 4 7.23035842e+01 -4.06982850e+01 -3.10513130e+01 | 7.23035842e+01 -4.06982850e+01 -3.10513130e+01 5 -4.18939350e+01 6.43859062e+01 -4.01605482e+01 | -4.18939350e+01 6.43859062e+01 -4.01605482e+01 6 -4.39353788e+01 -4.23832961e+01 5.76024156e+01 | -4.39353788e+01 -4.23832961e+01 5.76024156e+01 7 1.35257295e+01 1.86956748e+01 1.36094457e+01 | 1.35257295e+01 1.86956748e+01 1.36094457e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cn, PBC = FTT (Configuration in file "config-Cn-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 22.555050431116697 2^p V(r_1,...,r_N) = 22.55505043111671 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.98792060e+00 -1.46275027e+00 -8.70035990e+00 | -9.98792060e+00 -1.46275027e+00 -8.70035990e+00 1 1.28023431e+01 1.08753738e+00 -1.15855853e+01 | 1.28023431e+01 1.08753738e+00 -1.15855853e+01 2 1.45938688e+01 -9.87261246e+00 7.52193015e+00 | 1.45938688e+01 -9.87261246e+00 7.52193015e+00 3 -1.74082913e+01 1.02478253e+01 1.27640151e+01 | -1.74082913e+01 1.02478253e+01 1.27640151e+01 4 -9.98792060e+00 -1.46275027e+00 -8.70035990e+00 | -9.98792060e+00 -1.46275027e+00 -8.70035990e+00 5 1.28023431e+01 1.08753738e+00 -1.15855853e+01 | 1.28023431e+01 1.08753738e+00 -1.15855853e+01 6 1.45938688e+01 -9.87261246e+00 7.52193015e+00 | 1.45938688e+01 -9.87261246e+00 7.52193015e+00 7 -1.74082913e+01 1.02478253e+01 1.27640151e+01 | -1.74082913e+01 1.02478253e+01 1.27640151e+01 8 -9.98792060e+00 -1.46275027e+00 -8.70035990e+00 | -9.98792060e+00 -1.46275027e+00 -8.70035990e+00 9 1.28023431e+01 1.08753738e+00 -1.15855853e+01 | 1.28023431e+01 1.08753738e+00 -1.15855853e+01 10 1.45938688e+01 -9.87261246e+00 7.52193015e+00 | 1.45938688e+01 -9.87261246e+00 7.52193015e+00 11 -1.74082913e+01 1.02478253e+01 1.27640151e+01 | -1.74082913e+01 1.02478253e+01 1.27640151e+01 12 -9.98792060e+00 -1.46275027e+00 -8.70035990e+00 | -9.98792060e+00 -1.46275027e+00 -8.70035990e+00 13 1.28023431e+01 1.08753738e+00 -1.15855853e+01 | 1.28023431e+01 1.08753738e+00 -1.15855853e+01 14 1.45938688e+01 -9.87261246e+00 7.52193015e+00 | 1.45938688e+01 -9.87261246e+00 7.52193015e+00 15 -1.74082913e+01 1.02478253e+01 1.27640151e+01 | -1.74082913e+01 1.02478253e+01 1.27640151e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cn, PBC = FTF (Configuration in file "config-Cn-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 16.04672743725842 2^p V(r_1,...,r_N) = 16.046727437258422 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.25874822e+01 -1.82385602e+01 -2.36940013e+01 | -1.25874822e+01 -1.82385602e+01 -2.36940013e+01 1 8.61143608e+00 9.92150165e+00 -1.22874804e+01 | 8.61143608e+00 9.92150165e+00 -1.22874804e+01 2 9.83796074e+00 -8.55554870e+00 1.68491754e+01 | 9.83796074e+00 -8.55554870e+00 1.68491754e+01 3 -5.86191459e+00 1.68726072e+01 1.91323062e+01 | -5.86191459e+00 1.68726072e+01 1.91323062e+01 4 -1.25874822e+01 -1.82385602e+01 -2.36940013e+01 | -1.25874822e+01 -1.82385602e+01 -2.36940013e+01 5 8.61143608e+00 9.92150165e+00 -1.22874804e+01 | 8.61143608e+00 9.92150165e+00 -1.22874804e+01 6 9.83796074e+00 -8.55554870e+00 1.68491754e+01 | 9.83796074e+00 -8.55554870e+00 1.68491754e+01 7 -5.86191459e+00 1.68726072e+01 1.91323062e+01 | -5.86191459e+00 1.68726072e+01 1.91323062e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cn, PBC = FFT (Configuration in file "config-Cn-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8.354317638764973 2^p V(r_1,...,r_N) = 8.354317638764973 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.66842649e+00 -1.70087313e+01 -8.11295156e+00 | -8.66842649e+00 -1.70087313e+01 -8.11295156e+00 1 1.04162750e+01 8.25803707e+00 -6.65740858e+00 | 1.04162750e+01 8.25803707e+00 -6.65740858e+00 2 4.18993949e+00 -3.36267284e+00 3.39347259e+00 | 4.18993949e+00 -3.36267284e+00 3.39347259e+00 3 -5.93778797e+00 1.21133671e+01 1.13768875e+01 | -5.93778797e+00 1.21133671e+01 1.13768875e+01 4 -8.66842649e+00 -1.70087313e+01 -8.11295156e+00 | -8.66842649e+00 -1.70087313e+01 -8.11295156e+00 5 1.04162750e+01 8.25803707e+00 -6.65740858e+00 | 1.04162750e+01 8.25803707e+00 -6.65740858e+00 6 4.18993949e+00 -3.36267284e+00 3.39347259e+00 | 4.18993949e+00 -3.36267284e+00 3.39347259e+00 7 -5.93778797e+00 1.21133671e+01 1.13768875e+01 | -5.93778797e+00 1.21133671e+01 1.13768875e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TTT (Configuration in file "config-Co-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2615.38013671076 2^p V(r_1,...,r_N) = 2615.3801367107103 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.30147425e+02 -6.20676703e+02 -4.82088943e+02 | -3.30147425e+02 -6.20676703e+02 -4.82088943e+02 1 1.01665240e+03 1.63067425e+02 -9.38522764e+02 | 1.01665240e+03 1.63067425e+02 -9.38522764e+02 2 1.25985535e+02 1.42831157e+02 3.42397560e+02 | 1.25985535e+02 1.42831157e+02 3.42397560e+02 3 -8.12490513e+02 3.14778121e+02 1.07821415e+03 | -8.12490513e+02 3.14778121e+02 1.07821415e+03 4 -3.30147425e+02 -6.20676703e+02 -4.82088943e+02 | -3.30147425e+02 -6.20676703e+02 -4.82088943e+02 5 1.01665240e+03 1.63067425e+02 -9.38522764e+02 | 1.01665240e+03 1.63067425e+02 -9.38522764e+02 6 1.25985535e+02 1.42831157e+02 3.42397560e+02 | 1.25985535e+02 1.42831157e+02 3.42397560e+02 7 -8.12490513e+02 3.14778121e+02 1.07821415e+03 | -8.12490513e+02 3.14778121e+02 1.07821415e+03 8 -3.30147425e+02 -6.20676703e+02 -4.82088943e+02 | -3.30147425e+02 -6.20676703e+02 -4.82088943e+02 9 1.01665240e+03 1.63067425e+02 -9.38522764e+02 | 1.01665240e+03 1.63067425e+02 -9.38522764e+02 10 1.25985535e+02 1.42831157e+02 3.42397560e+02 | 1.25985535e+02 1.42831157e+02 3.42397560e+02 11 -8.12490513e+02 3.14778121e+02 1.07821415e+03 | -8.12490513e+02 3.14778121e+02 1.07821415e+03 12 -3.30147425e+02 -6.20676703e+02 -4.82088943e+02 | -3.30147425e+02 -6.20676703e+02 -4.82088943e+02 13 1.01665240e+03 1.63067425e+02 -9.38522764e+02 | 1.01665240e+03 1.63067425e+02 -9.38522764e+02 14 1.25985535e+02 1.42831157e+02 3.42397560e+02 | 1.25985535e+02 1.42831157e+02 3.42397560e+02 15 -8.12490513e+02 3.14778121e+02 1.07821415e+03 | -8.12490513e+02 3.14778121e+02 1.07821415e+03 16 -3.30147425e+02 -6.20676703e+02 -4.82088943e+02 | -3.30147425e+02 -6.20676703e+02 -4.82088943e+02 17 1.01665240e+03 1.63067425e+02 -9.38522764e+02 | 1.01665240e+03 1.63067425e+02 -9.38522764e+02 18 1.25985535e+02 1.42831157e+02 3.42397560e+02 | 1.25985535e+02 1.42831157e+02 3.42397560e+02 19 -8.12490513e+02 3.14778121e+02 1.07821415e+03 | -8.12490513e+02 3.14778121e+02 1.07821415e+03 20 -3.30147425e+02 -6.20676703e+02 -4.82088943e+02 | -3.30147425e+02 -6.20676703e+02 -4.82088943e+02 21 1.01665240e+03 1.63067425e+02 -9.38522764e+02 | 1.01665240e+03 1.63067425e+02 -9.38522764e+02 22 1.25985535e+02 1.42831157e+02 3.42397560e+02 | 1.25985535e+02 1.42831157e+02 3.42397560e+02 23 -8.12490513e+02 3.14778121e+02 1.07821415e+03 | -8.12490513e+02 3.14778121e+02 1.07821415e+03 24 -3.30147425e+02 -6.20676703e+02 -4.82088943e+02 | -3.30147425e+02 -6.20676703e+02 -4.82088943e+02 25 1.01665240e+03 1.63067425e+02 -9.38522764e+02 | 1.01665240e+03 1.63067425e+02 -9.38522764e+02 26 1.25985535e+02 1.42831157e+02 3.42397560e+02 | 1.25985535e+02 1.42831157e+02 3.42397560e+02 27 -8.12490513e+02 3.14778121e+02 1.07821415e+03 | -8.12490513e+02 3.14778121e+02 1.07821415e+03 28 -3.30147425e+02 -6.20676703e+02 -4.82088943e+02 | -3.30147425e+02 -6.20676703e+02 -4.82088943e+02 29 1.01665240e+03 1.63067425e+02 -9.38522764e+02 | 1.01665240e+03 1.63067425e+02 -9.38522764e+02 30 1.25985535e+02 1.42831157e+02 3.42397560e+02 | 1.25985535e+02 1.42831157e+02 3.42397560e+02 31 -8.12490513e+02 3.14778121e+02 1.07821415e+03 | -8.12490513e+02 3.14778121e+02 1.07821415e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TTF (Configuration in file "config-Co-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 918.0147518899283 2^p V(r_1,...,r_N) = 918.0147518899283 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.22778574e+02 -1.47022012e+02 -8.36866729e+02 | -7.22778574e+02 -1.47022012e+02 -8.36866729e+02 1 1.27430008e+02 1.21485396e+02 -2.29870655e+02 | 1.27430008e+02 1.21485396e+02 -2.29870655e+02 2 8.13042345e+02 -1.39349806e+02 7.90725591e+02 | 8.13042345e+02 -1.39349806e+02 7.90725591e+02 3 -2.17693780e+02 1.64886422e+02 2.76011793e+02 | -2.17693780e+02 1.64886422e+02 2.76011793e+02 4 -7.22778574e+02 -1.47022012e+02 -8.36866729e+02 | -7.22778574e+02 -1.47022012e+02 -8.36866729e+02 5 1.27430008e+02 1.21485396e+02 -2.29870655e+02 | 1.27430008e+02 1.21485396e+02 -2.29870655e+02 6 8.13042345e+02 -1.39349806e+02 7.90725591e+02 | 8.13042345e+02 -1.39349806e+02 7.90725591e+02 7 -2.17693780e+02 1.64886422e+02 2.76011793e+02 | -2.17693780e+02 1.64886422e+02 2.76011793e+02 8 -7.22778574e+02 -1.47022012e+02 -8.36866729e+02 | -7.22778574e+02 -1.47022012e+02 -8.36866729e+02 9 1.27430008e+02 1.21485396e+02 -2.29870655e+02 | 1.27430008e+02 1.21485396e+02 -2.29870655e+02 10 8.13042345e+02 -1.39349806e+02 7.90725591e+02 | 8.13042345e+02 -1.39349806e+02 7.90725591e+02 11 -2.17693780e+02 1.64886422e+02 2.76011793e+02 | -2.17693780e+02 1.64886422e+02 2.76011793e+02 12 -7.22778574e+02 -1.47022012e+02 -8.36866729e+02 | -7.22778574e+02 -1.47022012e+02 -8.36866729e+02 13 1.27430008e+02 1.21485396e+02 -2.29870655e+02 | 1.27430008e+02 1.21485396e+02 -2.29870655e+02 14 8.13042345e+02 -1.39349806e+02 7.90725591e+02 | 8.13042345e+02 -1.39349806e+02 7.90725591e+02 15 -2.17693780e+02 1.64886422e+02 2.76011793e+02 | -2.17693780e+02 1.64886422e+02 2.76011793e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TFT (Configuration in file "config-Co-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1785.2396541430417 2^p V(r_1,...,r_N) = 1785.2396541430358 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.52509214e+03 -1.57562113e+03 -3.05214101e+02 | -1.52509214e+03 -1.57562113e+03 -3.05214101e+02 1 1.57320994e+03 1.48733389e+03 -5.05243054e+02 | 1.57320994e+03 1.48733389e+03 -5.05243054e+02 2 3.45244980e+02 -3.83596197e+02 4.09998496e+02 | 3.45244980e+02 -3.83596197e+02 4.09998496e+02 3 -3.93362785e+02 4.71883432e+02 4.00458659e+02 | -3.93362785e+02 4.71883432e+02 4.00458659e+02 4 -1.52509214e+03 -1.57562113e+03 -3.05214101e+02 | -1.52509214e+03 -1.57562113e+03 -3.05214101e+02 5 1.57320994e+03 1.48733389e+03 -5.05243054e+02 | 1.57320994e+03 1.48733389e+03 -5.05243054e+02 6 3.45244980e+02 -3.83596197e+02 4.09998496e+02 | 3.45244980e+02 -3.83596197e+02 4.09998496e+02 7 -3.93362785e+02 4.71883432e+02 4.00458659e+02 | -3.93362785e+02 4.71883432e+02 4.00458659e+02 8 -1.52509214e+03 -1.57562113e+03 -3.05214101e+02 | -1.52509214e+03 -1.57562113e+03 -3.05214101e+02 9 1.57320994e+03 1.48733389e+03 -5.05243054e+02 | 1.57320994e+03 1.48733389e+03 -5.05243054e+02 10 3.45244980e+02 -3.83596197e+02 4.09998496e+02 | 3.45244980e+02 -3.83596197e+02 4.09998496e+02 11 -3.93362785e+02 4.71883432e+02 4.00458659e+02 | -3.93362785e+02 4.71883432e+02 4.00458659e+02 12 -1.52509214e+03 -1.57562113e+03 -3.05214101e+02 | -1.52509214e+03 -1.57562113e+03 -3.05214101e+02 13 1.57320994e+03 1.48733389e+03 -5.05243054e+02 | 1.57320994e+03 1.48733389e+03 -5.05243054e+02 14 3.45244980e+02 -3.83596197e+02 4.09998496e+02 | 3.45244980e+02 -3.83596197e+02 4.09998496e+02 15 -3.93362785e+02 4.71883432e+02 4.00458659e+02 | -3.93362785e+02 4.71883432e+02 4.00458659e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TFF (Configuration in file "config-Co-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 383.6867570426062 2^p V(r_1,...,r_N) = 383.68675704260613 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.40641437e+02 -1.86992924e+02 -6.40201494e+02 | -5.40641437e+02 -1.86992924e+02 -6.40201494e+02 1 4.40100908e+01 1.57554964e+02 -1.22299377e+02 | 4.40100908e+01 1.57554964e+02 -1.22299377e+02 2 7.53333205e+02 -3.44053834e+02 5.93205567e+02 | 7.53333205e+02 -3.44053834e+02 5.93205567e+02 3 -2.56701859e+02 3.73491795e+02 1.69295304e+02 | -2.56701859e+02 3.73491795e+02 1.69295304e+02 4 -5.40641437e+02 -1.86992924e+02 -6.40201494e+02 | -5.40641437e+02 -1.86992924e+02 -6.40201494e+02 5 4.40100908e+01 1.57554964e+02 -1.22299377e+02 | 4.40100908e+01 1.57554964e+02 -1.22299377e+02 6 7.53333205e+02 -3.44053834e+02 5.93205567e+02 | 7.53333205e+02 -3.44053834e+02 5.93205567e+02 7 -2.56701859e+02 3.73491795e+02 1.69295304e+02 | -2.56701859e+02 3.73491795e+02 1.69295304e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FTT (Configuration in file "config-Co-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 637.6672573577345 2^p V(r_1,...,r_N) = 637.6672573577354 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.58256791e+02 -2.67984467e+02 -2.77690564e+02 | -1.58256791e+02 -2.67984467e+02 -2.77690564e+02 1 9.43414582e+01 -2.83881996e+02 3.25464750e+02 | 9.43414582e+01 -2.83881996e+02 3.25464750e+02 2 1.65887964e+02 1.95498999e+02 -3.96389613e+02 | 1.65887964e+02 1.95498999e+02 -3.96389613e+02 3 -1.01972631e+02 3.56367464e+02 3.48615428e+02 | -1.01972631e+02 3.56367464e+02 3.48615428e+02 4 -1.58256791e+02 -2.67984467e+02 -2.77690564e+02 | -1.58256791e+02 -2.67984467e+02 -2.77690564e+02 5 9.43414582e+01 -2.83881996e+02 3.25464750e+02 | 9.43414582e+01 -2.83881996e+02 3.25464750e+02 6 1.65887964e+02 1.95498999e+02 -3.96389613e+02 | 1.65887964e+02 1.95498999e+02 -3.96389613e+02 7 -1.01972631e+02 3.56367464e+02 3.48615428e+02 | -1.01972631e+02 3.56367464e+02 3.48615428e+02 8 -1.58256791e+02 -2.67984467e+02 -2.77690564e+02 | -1.58256791e+02 -2.67984467e+02 -2.77690564e+02 9 9.43414582e+01 -2.83881996e+02 3.25464750e+02 | 9.43414582e+01 -2.83881996e+02 3.25464750e+02 10 1.65887964e+02 1.95498999e+02 -3.96389613e+02 | 1.65887964e+02 1.95498999e+02 -3.96389613e+02 11 -1.01972631e+02 3.56367464e+02 3.48615428e+02 | -1.01972631e+02 3.56367464e+02 3.48615428e+02 12 -1.58256791e+02 -2.67984467e+02 -2.77690564e+02 | -1.58256791e+02 -2.67984467e+02 -2.77690564e+02 13 9.43414582e+01 -2.83881996e+02 3.25464750e+02 | 9.43414582e+01 -2.83881996e+02 3.25464750e+02 14 1.65887964e+02 1.95498999e+02 -3.96389613e+02 | 1.65887964e+02 1.95498999e+02 -3.96389613e+02 15 -1.01972631e+02 3.56367464e+02 3.48615428e+02 | -1.01972631e+02 3.56367464e+02 3.48615428e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FTF (Configuration in file "config-Co-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 211.7859410835688 2^p V(r_1,...,r_N) = 211.78594108356842 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.64105521e+02 1.46705595e+01 -4.05079038e+02 | -3.64105521e+02 1.46705595e+01 -4.05079038e+02 1 1.04123153e+02 -1.36037527e+02 -1.51782475e+02 | 1.04123153e+02 -1.36037527e+02 -1.51782475e+02 2 3.57171322e+02 7.24886671e+01 4.64348760e+02 | 3.57171322e+02 7.24886671e+01 4.64348760e+02 3 -9.71889538e+01 4.88783002e+01 9.25127531e+01 | -9.71889538e+01 4.88783002e+01 9.25127531e+01 4 -3.64105521e+02 1.46705595e+01 -4.05079038e+02 | -3.64105521e+02 1.46705595e+01 -4.05079038e+02 5 1.04123153e+02 -1.36037527e+02 -1.51782475e+02 | 1.04123153e+02 -1.36037527e+02 -1.51782475e+02 6 3.57171322e+02 7.24886671e+01 4.64348760e+02 | 3.57171322e+02 7.24886671e+01 4.64348760e+02 7 -9.71889538e+01 4.88783002e+01 9.25127531e+01 | -9.71889538e+01 4.88783002e+01 9.25127531e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FFT (Configuration in file "config-Co-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 839.9310423630676 2^p V(r_1,...,r_N) = 839.9310423630681 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.14390197e+02 -6.66533844e+02 -1.93416668e+02 | -4.14390197e+02 -6.66533844e+02 -1.93416668e+02 1 1.34342562e+03 6.43872746e+02 1.38453724e+03 | 1.34342562e+03 6.43872746e+02 1.38453724e+03 2 2.78570567e+02 -4.18477848e+02 -3.33528015e+02 | 2.78570567e+02 -4.18477848e+02 -3.33528015e+02 3 -1.20760599e+03 4.41138946e+02 -8.57592555e+02 | -1.20760599e+03 4.41138946e+02 -8.57592555e+02 4 -4.14390197e+02 -6.66533844e+02 -1.93416668e+02 | -4.14390197e+02 -6.66533844e+02 -1.93416668e+02 5 1.34342562e+03 6.43872746e+02 1.38453724e+03 | 1.34342562e+03 6.43872746e+02 1.38453724e+03 6 2.78570567e+02 -4.18477848e+02 -3.33528015e+02 | 2.78570567e+02 -4.18477848e+02 -3.33528015e+02 7 -1.20760599e+03 4.41138946e+02 -8.57592555e+02 | -1.20760599e+03 4.41138946e+02 -8.57592555e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TTT (Configuration in file "config-Cr-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 26283.943835855287 2^p V(r_1,...,r_N) = 26283.943835854934 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.74624874e+03 -9.48694321e+03 -6.96994441e+03 | -7.74624874e+03 -9.48694321e+03 -6.96994441e+03 1 5.47041818e+03 6.55958069e+03 -1.01772622e+03 | 5.47041818e+03 6.55958069e+03 -1.01772622e+03 2 4.84287560e+03 -2.38840996e+03 3.84120780e+03 | 4.84287560e+03 -2.38840996e+03 3.84120780e+03 3 -2.56704504e+03 5.31577248e+03 4.14646282e+03 | -2.56704504e+03 5.31577248e+03 4.14646282e+03 4 -7.74624874e+03 -9.48694321e+03 -6.96994441e+03 | -7.74624874e+03 -9.48694321e+03 -6.96994441e+03 5 5.47041818e+03 6.55958069e+03 -1.01772622e+03 | 5.47041818e+03 6.55958069e+03 -1.01772622e+03 6 4.84287560e+03 -2.38840996e+03 3.84120780e+03 | 4.84287560e+03 -2.38840996e+03 3.84120780e+03 7 -2.56704504e+03 5.31577248e+03 4.14646282e+03 | -2.56704504e+03 5.31577248e+03 4.14646282e+03 8 -7.74624874e+03 -9.48694321e+03 -6.96994441e+03 | -7.74624874e+03 -9.48694321e+03 -6.96994441e+03 9 5.47041818e+03 6.55958069e+03 -1.01772622e+03 | 5.47041818e+03 6.55958069e+03 -1.01772622e+03 10 4.84287560e+03 -2.38840996e+03 3.84120780e+03 | 4.84287560e+03 -2.38840996e+03 3.84120780e+03 11 -2.56704504e+03 5.31577248e+03 4.14646282e+03 | -2.56704504e+03 5.31577248e+03 4.14646282e+03 12 -7.74624874e+03 -9.48694321e+03 -6.96994441e+03 | -7.74624874e+03 -9.48694321e+03 -6.96994441e+03 13 5.47041818e+03 6.55958069e+03 -1.01772622e+03 | 5.47041818e+03 6.55958069e+03 -1.01772622e+03 14 4.84287560e+03 -2.38840996e+03 3.84120780e+03 | 4.84287560e+03 -2.38840996e+03 3.84120780e+03 15 -2.56704504e+03 5.31577248e+03 4.14646282e+03 | -2.56704504e+03 5.31577248e+03 4.14646282e+03 16 -7.74624874e+03 -9.48694321e+03 -6.96994441e+03 | -7.74624874e+03 -9.48694321e+03 -6.96994441e+03 17 5.47041818e+03 6.55958069e+03 -1.01772622e+03 | 5.47041818e+03 6.55958069e+03 -1.01772622e+03 18 4.84287560e+03 -2.38840996e+03 3.84120780e+03 | 4.84287560e+03 -2.38840996e+03 3.84120780e+03 19 -2.56704504e+03 5.31577248e+03 4.14646282e+03 | -2.56704504e+03 5.31577248e+03 4.14646282e+03 20 -7.74624874e+03 -9.48694321e+03 -6.96994441e+03 | -7.74624874e+03 -9.48694321e+03 -6.96994441e+03 21 5.47041818e+03 6.55958069e+03 -1.01772622e+03 | 5.47041818e+03 6.55958069e+03 -1.01772622e+03 22 4.84287560e+03 -2.38840996e+03 3.84120780e+03 | 4.84287560e+03 -2.38840996e+03 3.84120780e+03 23 -2.56704504e+03 5.31577248e+03 4.14646282e+03 | -2.56704504e+03 5.31577248e+03 4.14646282e+03 24 -7.74624874e+03 -9.48694321e+03 -6.96994441e+03 | -7.74624874e+03 -9.48694321e+03 -6.96994441e+03 25 5.47041818e+03 6.55958069e+03 -1.01772622e+03 | 5.47041818e+03 6.55958069e+03 -1.01772622e+03 26 4.84287560e+03 -2.38840996e+03 3.84120780e+03 | 4.84287560e+03 -2.38840996e+03 3.84120780e+03 27 -2.56704504e+03 5.31577248e+03 4.14646282e+03 | -2.56704504e+03 5.31577248e+03 4.14646282e+03 28 -7.74624874e+03 -9.48694321e+03 -6.96994441e+03 | -7.74624874e+03 -9.48694321e+03 -6.96994441e+03 29 5.47041818e+03 6.55958069e+03 -1.01772622e+03 | 5.47041818e+03 6.55958069e+03 -1.01772622e+03 30 4.84287560e+03 -2.38840996e+03 3.84120780e+03 | 4.84287560e+03 -2.38840996e+03 3.84120780e+03 31 -2.56704504e+03 5.31577248e+03 4.14646282e+03 | -2.56704504e+03 5.31577248e+03 4.14646282e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TTF (Configuration in file "config-Cr-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5457.926953120811 2^p V(r_1,...,r_N) = 5457.9269531207965 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.92126443e+03 -2.42942242e+03 -1.05296192e+03 | 2.92126443e+03 -2.42942242e+03 -1.05296192e+03 1 -2.95214819e+03 3.45958819e+03 -2.80054809e+03 | -2.95214819e+03 3.45958819e+03 -2.80054809e+03 2 -1.38795514e+03 -1.58822797e+03 2.26012895e+03 | -1.38795514e+03 -1.58822797e+03 2.26012895e+03 3 1.41883890e+03 5.58062206e+02 1.59338105e+03 | 1.41883890e+03 5.58062206e+02 1.59338105e+03 4 2.92126443e+03 -2.42942242e+03 -1.05296192e+03 | 2.92126443e+03 -2.42942242e+03 -1.05296192e+03 5 -2.95214819e+03 3.45958819e+03 -2.80054809e+03 | -2.95214819e+03 3.45958819e+03 -2.80054809e+03 6 -1.38795514e+03 -1.58822797e+03 2.26012895e+03 | -1.38795514e+03 -1.58822797e+03 2.26012895e+03 7 1.41883890e+03 5.58062206e+02 1.59338105e+03 | 1.41883890e+03 5.58062206e+02 1.59338105e+03 8 2.92126443e+03 -2.42942242e+03 -1.05296192e+03 | 2.92126443e+03 -2.42942242e+03 -1.05296192e+03 9 -2.95214819e+03 3.45958819e+03 -2.80054809e+03 | -2.95214819e+03 3.45958819e+03 -2.80054809e+03 10 -1.38795514e+03 -1.58822797e+03 2.26012895e+03 | -1.38795514e+03 -1.58822797e+03 2.26012895e+03 11 1.41883890e+03 5.58062206e+02 1.59338105e+03 | 1.41883890e+03 5.58062206e+02 1.59338105e+03 12 2.92126443e+03 -2.42942242e+03 -1.05296192e+03 | 2.92126443e+03 -2.42942242e+03 -1.05296192e+03 13 -2.95214819e+03 3.45958819e+03 -2.80054809e+03 | -2.95214819e+03 3.45958819e+03 -2.80054809e+03 14 -1.38795514e+03 -1.58822797e+03 2.26012895e+03 | -1.38795514e+03 -1.58822797e+03 2.26012895e+03 15 1.41883890e+03 5.58062206e+02 1.59338105e+03 | 1.41883890e+03 5.58062206e+02 1.59338105e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TFT (Configuration in file "config-Cr-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4096.864338640685 2^p V(r_1,...,r_N) = 4096.8643386406875 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.02276011e+03 -1.18581186e+03 1.52360043e+03 | -1.02276011e+03 -1.18581186e+03 1.52360043e+03 1 2.44222527e+02 1.83366995e+03 -2.62558706e+02 | 2.44222527e+02 1.83366995e+03 -2.62558706e+02 2 1.06762517e+03 -1.50138527e+03 -1.26700481e+03 | 1.06762517e+03 -1.50138527e+03 -1.26700481e+03 3 -2.89087591e+02 8.53527184e+02 5.96308404e+00 | -2.89087591e+02 8.53527184e+02 5.96308404e+00 4 -1.02276011e+03 -1.18581186e+03 1.52360043e+03 | -1.02276011e+03 -1.18581186e+03 1.52360043e+03 5 2.44222527e+02 1.83366995e+03 -2.62558706e+02 | 2.44222527e+02 1.83366995e+03 -2.62558706e+02 6 1.06762517e+03 -1.50138527e+03 -1.26700481e+03 | 1.06762517e+03 -1.50138527e+03 -1.26700481e+03 7 -2.89087591e+02 8.53527184e+02 5.96308404e+00 | -2.89087591e+02 8.53527184e+02 5.96308404e+00 8 -1.02276011e+03 -1.18581186e+03 1.52360043e+03 | -1.02276011e+03 -1.18581186e+03 1.52360043e+03 9 2.44222527e+02 1.83366995e+03 -2.62558706e+02 | 2.44222527e+02 1.83366995e+03 -2.62558706e+02 10 1.06762517e+03 -1.50138527e+03 -1.26700481e+03 | 1.06762517e+03 -1.50138527e+03 -1.26700481e+03 11 -2.89087591e+02 8.53527184e+02 5.96308404e+00 | -2.89087591e+02 8.53527184e+02 5.96308404e+00 12 -1.02276011e+03 -1.18581186e+03 1.52360043e+03 | -1.02276011e+03 -1.18581186e+03 1.52360043e+03 13 2.44222527e+02 1.83366995e+03 -2.62558706e+02 | 2.44222527e+02 1.83366995e+03 -2.62558706e+02 14 1.06762517e+03 -1.50138527e+03 -1.26700481e+03 | 1.06762517e+03 -1.50138527e+03 -1.26700481e+03 15 -2.89087591e+02 8.53527184e+02 5.96308404e+00 | -2.89087591e+02 8.53527184e+02 5.96308404e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TFF (Configuration in file "config-Cr-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4638.081103218315 2^p V(r_1,...,r_N) = 4638.081103218317 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.29981383e+03 -5.88732967e+03 -4.72865179e+03 | -1.29981383e+03 -5.88732967e+03 -4.72865179e+03 1 5.99916580e+02 6.81284980e+02 -1.29587808e+03 | 5.99916580e+02 6.81284980e+02 -1.29587808e+03 2 5.24154967e+03 -5.21811342e+03 2.76860304e+03 | 5.24154967e+03 -5.21811342e+03 2.76860304e+03 3 -4.54165242e+03 1.04241581e+04 3.25592683e+03 | -4.54165242e+03 1.04241581e+04 3.25592683e+03 4 -1.29981383e+03 -5.88732967e+03 -4.72865179e+03 | -1.29981383e+03 -5.88732967e+03 -4.72865179e+03 5 5.99916580e+02 6.81284980e+02 -1.29587808e+03 | 5.99916580e+02 6.81284980e+02 -1.29587808e+03 6 5.24154967e+03 -5.21811342e+03 2.76860304e+03 | 5.24154967e+03 -5.21811342e+03 2.76860304e+03 7 -4.54165242e+03 1.04241581e+04 3.25592683e+03 | -4.54165242e+03 1.04241581e+04 3.25592683e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FTT (Configuration in file "config-Cr-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6560.775048708646 2^p V(r_1,...,r_N) = 6560.775048708633 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.21535027e+03 -2.43683830e+03 -2.69411271e+03 | -4.21535027e+03 -2.43683830e+03 -2.69411271e+03 1 2.90690985e+03 2.70736985e+03 -1.86673478e+03 | 2.90690985e+03 2.70736985e+03 -1.86673478e+03 2 3.19446815e+03 -1.47553908e+03 3.04683257e+03 | 3.19446815e+03 -1.47553908e+03 3.04683257e+03 3 -1.88602773e+03 1.20500753e+03 1.51401492e+03 | -1.88602773e+03 1.20500753e+03 1.51401492e+03 4 -4.21535027e+03 -2.43683830e+03 -2.69411271e+03 | -4.21535027e+03 -2.43683830e+03 -2.69411271e+03 5 2.90690985e+03 2.70736985e+03 -1.86673478e+03 | 2.90690985e+03 2.70736985e+03 -1.86673478e+03 6 3.19446815e+03 -1.47553908e+03 3.04683257e+03 | 3.19446815e+03 -1.47553908e+03 3.04683257e+03 7 -1.88602773e+03 1.20500753e+03 1.51401492e+03 | -1.88602773e+03 1.20500753e+03 1.51401492e+03 8 -4.21535027e+03 -2.43683830e+03 -2.69411271e+03 | -4.21535027e+03 -2.43683830e+03 -2.69411271e+03 9 2.90690985e+03 2.70736985e+03 -1.86673478e+03 | 2.90690985e+03 2.70736985e+03 -1.86673478e+03 10 3.19446815e+03 -1.47553908e+03 3.04683257e+03 | 3.19446815e+03 -1.47553908e+03 3.04683257e+03 11 -1.88602773e+03 1.20500753e+03 1.51401492e+03 | -1.88602773e+03 1.20500753e+03 1.51401492e+03 12 -4.21535027e+03 -2.43683830e+03 -2.69411271e+03 | -4.21535027e+03 -2.43683830e+03 -2.69411271e+03 13 2.90690985e+03 2.70736985e+03 -1.86673478e+03 | 2.90690985e+03 2.70736985e+03 -1.86673478e+03 14 3.19446815e+03 -1.47553908e+03 3.04683257e+03 | 3.19446815e+03 -1.47553908e+03 3.04683257e+03 15 -1.88602773e+03 1.20500753e+03 1.51401492e+03 | -1.88602773e+03 1.20500753e+03 1.51401492e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FTF (Configuration in file "config-Cr-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6414.457765088452 2^p V(r_1,...,r_N) = 6414.45776508844 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.31088197e+03 4.97756646e+02 -4.97895915e+03 | -4.31088197e+03 4.97756646e+02 -4.97895915e+03 1 4.23895484e+03 -1.16845617e+04 -1.04592552e+04 | 4.23895484e+03 -1.16845617e+04 -1.04592552e+04 2 9.98567375e+02 9.91005784e+03 1.37533918e+04 | 9.98567375e+02 9.91005784e+03 1.37533918e+04 3 -9.26640246e+02 1.27674716e+03 1.68482257e+03 | -9.26640246e+02 1.27674716e+03 1.68482257e+03 4 -4.31088197e+03 4.97756646e+02 -4.97895915e+03 | -4.31088197e+03 4.97756646e+02 -4.97895915e+03 5 4.23895484e+03 -1.16845617e+04 -1.04592552e+04 | 4.23895484e+03 -1.16845617e+04 -1.04592552e+04 6 9.98567375e+02 9.91005784e+03 1.37533918e+04 | 9.98567375e+02 9.91005784e+03 1.37533918e+04 7 -9.26640246e+02 1.27674716e+03 1.68482257e+03 | -9.26640246e+02 1.27674716e+03 1.68482257e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FFT (Configuration in file "config-Cr-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1513.4074333034014 2^p V(r_1,...,r_N) = 1513.4074333034023 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.37539920e+03 -8.55918851e+02 1.56505628e+03 | -2.37539920e+03 -8.55918851e+02 1.56505628e+03 1 1.32245648e+03 6.37103840e+02 -4.30551500e+02 | 1.32245648e+03 6.37103840e+02 -4.30551500e+02 2 2.11525781e+03 -3.81905492e+02 -1.45314302e+03 | 2.11525781e+03 -3.81905492e+02 -1.45314302e+03 3 -1.06231509e+03 6.00720503e+02 3.18638239e+02 | -1.06231509e+03 6.00720503e+02 3.18638239e+02 4 -2.37539920e+03 -8.55918851e+02 1.56505628e+03 | -2.37539920e+03 -8.55918851e+02 1.56505628e+03 5 1.32245648e+03 6.37103840e+02 -4.30551500e+02 | 1.32245648e+03 6.37103840e+02 -4.30551500e+02 6 2.11525781e+03 -3.81905492e+02 -1.45314302e+03 | 2.11525781e+03 -3.81905492e+02 -1.45314302e+03 7 -1.06231509e+03 6.00720503e+02 3.18638239e+02 | -1.06231509e+03 6.00720503e+02 3.18638239e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cs, PBC = TTT (Configuration in file "config-Cs-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4683615.281746961 2^p V(r_1,...,r_N) = 4683615.2817461565 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.39179850e+05 -4.78873399e+05 6.78846284e+05 | -1.39179850e+05 -4.78873399e+05 6.78846284e+05 1 4.47120257e+05 -1.38862441e+05 4.39714309e+05 | 4.47120257e+05 -1.38862441e+05 4.39714309e+05 2 -4.27460460e+05 -4.53497860e+05 -2.52222296e+05 | -4.27460460e+05 -4.53497860e+05 -2.52222296e+05 3 1.19520053e+05 1.07123370e+06 -8.66338298e+05 | 1.19520053e+05 1.07123370e+06 -8.66338298e+05 4 -1.39179850e+05 -4.78873399e+05 6.78846284e+05 | -1.39179850e+05 -4.78873399e+05 6.78846284e+05 5 4.47120257e+05 -1.38862441e+05 4.39714309e+05 | 4.47120257e+05 -1.38862441e+05 4.39714309e+05 6 -4.27460460e+05 -4.53497860e+05 -2.52222296e+05 | -4.27460460e+05 -4.53497860e+05 -2.52222296e+05 7 1.19520053e+05 1.07123370e+06 -8.66338298e+05 | 1.19520053e+05 1.07123370e+06 -8.66338298e+05 8 -1.39179850e+05 -4.78873399e+05 6.78846284e+05 | -1.39179850e+05 -4.78873399e+05 6.78846284e+05 9 4.47120257e+05 -1.38862441e+05 4.39714309e+05 | 4.47120257e+05 -1.38862441e+05 4.39714309e+05 10 -4.27460460e+05 -4.53497860e+05 -2.52222296e+05 | -4.27460460e+05 -4.53497860e+05 -2.52222296e+05 11 1.19520053e+05 1.07123370e+06 -8.66338298e+05 | 1.19520053e+05 1.07123370e+06 -8.66338298e+05 12 -1.39179850e+05 -4.78873399e+05 6.78846284e+05 | -1.39179850e+05 -4.78873399e+05 6.78846284e+05 13 4.47120257e+05 -1.38862441e+05 4.39714309e+05 | 4.47120257e+05 -1.38862441e+05 4.39714309e+05 14 -4.27460460e+05 -4.53497860e+05 -2.52222296e+05 | -4.27460460e+05 -4.53497860e+05 -2.52222296e+05 15 1.19520053e+05 1.07123370e+06 -8.66338298e+05 | 1.19520053e+05 1.07123370e+06 -8.66338298e+05 16 -1.39179850e+05 -4.78873399e+05 6.78846284e+05 | -1.39179850e+05 -4.78873399e+05 6.78846284e+05 17 4.47120257e+05 -1.38862441e+05 4.39714309e+05 | 4.47120257e+05 -1.38862441e+05 4.39714309e+05 18 -4.27460460e+05 -4.53497860e+05 -2.52222296e+05 | -4.27460460e+05 -4.53497860e+05 -2.52222296e+05 19 1.19520053e+05 1.07123370e+06 -8.66338298e+05 | 1.19520053e+05 1.07123370e+06 -8.66338298e+05 20 -1.39179850e+05 -4.78873399e+05 6.78846284e+05 | -1.39179850e+05 -4.78873399e+05 6.78846284e+05 21 4.47120257e+05 -1.38862441e+05 4.39714309e+05 | 4.47120257e+05 -1.38862441e+05 4.39714309e+05 22 -4.27460460e+05 -4.53497860e+05 -2.52222296e+05 | -4.27460460e+05 -4.53497860e+05 -2.52222296e+05 23 1.19520053e+05 1.07123370e+06 -8.66338298e+05 | 1.19520053e+05 1.07123370e+06 -8.66338298e+05 24 -1.39179850e+05 -4.78873399e+05 6.78846284e+05 | -1.39179850e+05 -4.78873399e+05 6.78846284e+05 25 4.47120257e+05 -1.38862441e+05 4.39714309e+05 | 4.47120257e+05 -1.38862441e+05 4.39714309e+05 26 -4.27460460e+05 -4.53497860e+05 -2.52222296e+05 | -4.27460460e+05 -4.53497860e+05 -2.52222296e+05 27 1.19520053e+05 1.07123370e+06 -8.66338298e+05 | 1.19520053e+05 1.07123370e+06 -8.66338298e+05 28 -1.39179850e+05 -4.78873399e+05 6.78846284e+05 | -1.39179850e+05 -4.78873399e+05 6.78846284e+05 29 4.47120257e+05 -1.38862441e+05 4.39714309e+05 | 4.47120257e+05 -1.38862441e+05 4.39714309e+05 30 -4.27460460e+05 -4.53497860e+05 -2.52222296e+05 | -4.27460460e+05 -4.53497860e+05 -2.52222296e+05 31 1.19520053e+05 1.07123370e+06 -8.66338298e+05 | 1.19520053e+05 1.07123370e+06 -8.66338298e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cs, PBC = TTF (Configuration in file "config-Cs-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2082558.0348958608 2^p V(r_1,...,r_N) = 2082558.0348958552 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.17729600e+05 5.46456282e+05 -5.12524206e+05 | 2.17729600e+05 5.46456282e+05 -5.12524206e+05 1 -4.65802723e+05 -6.21373284e+05 -1.04925507e+06 | -4.65802723e+05 -6.21373284e+05 -1.04925507e+06 2 -4.55860258e+05 8.30159510e+05 8.94731876e+05 | -4.55860258e+05 8.30159510e+05 8.94731876e+05 3 7.03933381e+05 -7.55242509e+05 6.67047403e+05 | 7.03933381e+05 -7.55242509e+05 6.67047403e+05 4 2.17729600e+05 5.46456282e+05 -5.12524206e+05 | 2.17729600e+05 5.46456282e+05 -5.12524206e+05 5 -4.65802723e+05 -6.21373284e+05 -1.04925507e+06 | -4.65802723e+05 -6.21373284e+05 -1.04925507e+06 6 -4.55860258e+05 8.30159510e+05 8.94731876e+05 | -4.55860258e+05 8.30159510e+05 8.94731876e+05 7 7.03933381e+05 -7.55242509e+05 6.67047403e+05 | 7.03933381e+05 -7.55242509e+05 6.67047403e+05 8 2.17729600e+05 5.46456282e+05 -5.12524206e+05 | 2.17729600e+05 5.46456282e+05 -5.12524206e+05 9 -4.65802723e+05 -6.21373284e+05 -1.04925507e+06 | -4.65802723e+05 -6.21373284e+05 -1.04925507e+06 10 -4.55860258e+05 8.30159510e+05 8.94731876e+05 | -4.55860258e+05 8.30159510e+05 8.94731876e+05 11 7.03933381e+05 -7.55242509e+05 6.67047403e+05 | 7.03933381e+05 -7.55242509e+05 6.67047403e+05 12 2.17729600e+05 5.46456282e+05 -5.12524206e+05 | 2.17729600e+05 5.46456282e+05 -5.12524206e+05 13 -4.65802723e+05 -6.21373284e+05 -1.04925507e+06 | -4.65802723e+05 -6.21373284e+05 -1.04925507e+06 14 -4.55860258e+05 8.30159510e+05 8.94731876e+05 | -4.55860258e+05 8.30159510e+05 8.94731876e+05 15 7.03933381e+05 -7.55242509e+05 6.67047403e+05 | 7.03933381e+05 -7.55242509e+05 6.67047403e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cs, PBC = TFT (Configuration in file "config-Cs-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2400919.5450618095 2^p V(r_1,...,r_N) = 2400919.545061806 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.02904419e+05 -2.77272815e+05 3.12597318e+05 | -3.02904419e+05 -2.77272815e+05 3.12597318e+05 1 2.11841481e+05 6.09688410e+05 5.82418718e+05 | 2.11841481e+05 6.09688410e+05 5.82418718e+05 2 1.73850632e+06 -2.10619637e+06 -5.63069996e+05 | 1.73850632e+06 -2.10619637e+06 -5.63069996e+05 3 -1.64744338e+06 1.77378077e+06 -3.31946040e+05 | -1.64744338e+06 1.77378077e+06 -3.31946040e+05 4 -3.02904419e+05 -2.77272815e+05 3.12597318e+05 | -3.02904419e+05 -2.77272815e+05 3.12597318e+05 5 2.11841481e+05 6.09688410e+05 5.82418718e+05 | 2.11841481e+05 6.09688410e+05 5.82418718e+05 6 1.73850632e+06 -2.10619637e+06 -5.63069996e+05 | 1.73850632e+06 -2.10619637e+06 -5.63069996e+05 7 -1.64744338e+06 1.77378077e+06 -3.31946040e+05 | -1.64744338e+06 1.77378077e+06 -3.31946040e+05 8 -3.02904419e+05 -2.77272815e+05 3.12597318e+05 | -3.02904419e+05 -2.77272815e+05 3.12597318e+05 9 2.11841481e+05 6.09688410e+05 5.82418718e+05 | 2.11841481e+05 6.09688410e+05 5.82418718e+05 10 1.73850632e+06 -2.10619637e+06 -5.63069996e+05 | 1.73850632e+06 -2.10619637e+06 -5.63069996e+05 11 -1.64744338e+06 1.77378077e+06 -3.31946040e+05 | -1.64744338e+06 1.77378077e+06 -3.31946040e+05 12 -3.02904419e+05 -2.77272815e+05 3.12597318e+05 | -3.02904419e+05 -2.77272815e+05 3.12597318e+05 13 2.11841481e+05 6.09688410e+05 5.82418718e+05 | 2.11841481e+05 6.09688410e+05 5.82418718e+05 14 1.73850632e+06 -2.10619637e+06 -5.63069996e+05 | 1.73850632e+06 -2.10619637e+06 -5.63069996e+05 15 -1.64744338e+06 1.77378077e+06 -3.31946040e+05 | -1.64744338e+06 1.77378077e+06 -3.31946040e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cs, PBC = TFF (Configuration in file "config-Cs-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1837803.411984287 2^p V(r_1,...,r_N) = 1837803.4119842842 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.53861588e+05 -6.86440168e+05 -2.74584501e+05 | 5.53861588e+05 -6.86440168e+05 -2.74584501e+05 1 -4.61448557e+05 9.58449540e+05 -2.86247248e+05 | -4.61448557e+05 9.58449540e+05 -2.86247248e+05 2 3.65180176e+06 -4.03470943e+06 -3.39904811e+05 | 3.65180176e+06 -4.03470943e+06 -3.39904811e+05 3 -3.74421479e+06 3.76270006e+06 9.00736560e+05 | -3.74421479e+06 3.76270006e+06 9.00736560e+05 4 5.53861588e+05 -6.86440168e+05 -2.74584501e+05 | 5.53861588e+05 -6.86440168e+05 -2.74584501e+05 5 -4.61448557e+05 9.58449540e+05 -2.86247248e+05 | -4.61448557e+05 9.58449540e+05 -2.86247248e+05 6 3.65180176e+06 -4.03470943e+06 -3.39904811e+05 | 3.65180176e+06 -4.03470943e+06 -3.39904811e+05 7 -3.74421479e+06 3.76270006e+06 9.00736560e+05 | -3.74421479e+06 3.76270006e+06 9.00736560e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cs, PBC = FTT (Configuration in file "config-Cs-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1674555.830118362 2^p V(r_1,...,r_N) = 1674555.830118347 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.09452275e+05 9.48209817e+05 -7.38131231e+05 | -3.09452275e+05 9.48209817e+05 -7.38131231e+05 1 8.84434512e+05 -4.27410600e+05 -5.70676488e+05 | 8.84434512e+05 -4.27410600e+05 -5.70676488e+05 2 1.58455383e+05 1.74092043e+05 1.76920634e+05 | 1.58455383e+05 1.74092043e+05 1.76920634e+05 3 -7.33437620e+05 -6.94891260e+05 1.13188709e+06 | -7.33437620e+05 -6.94891260e+05 1.13188709e+06 4 -3.09452275e+05 9.48209817e+05 -7.38131231e+05 | -3.09452275e+05 9.48209817e+05 -7.38131231e+05 5 8.84434512e+05 -4.27410600e+05 -5.70676488e+05 | 8.84434512e+05 -4.27410600e+05 -5.70676488e+05 6 1.58455383e+05 1.74092043e+05 1.76920634e+05 | 1.58455383e+05 1.74092043e+05 1.76920634e+05 7 -7.33437620e+05 -6.94891260e+05 1.13188709e+06 | -7.33437620e+05 -6.94891260e+05 1.13188709e+06 8 -3.09452275e+05 9.48209817e+05 -7.38131231e+05 | -3.09452275e+05 9.48209817e+05 -7.38131231e+05 9 8.84434512e+05 -4.27410600e+05 -5.70676488e+05 | 8.84434512e+05 -4.27410600e+05 -5.70676488e+05 10 1.58455383e+05 1.74092043e+05 1.76920634e+05 | 1.58455383e+05 1.74092043e+05 1.76920634e+05 11 -7.33437620e+05 -6.94891260e+05 1.13188709e+06 | -7.33437620e+05 -6.94891260e+05 1.13188709e+06 12 -3.09452275e+05 9.48209817e+05 -7.38131231e+05 | -3.09452275e+05 9.48209817e+05 -7.38131231e+05 13 8.84434512e+05 -4.27410600e+05 -5.70676488e+05 | 8.84434512e+05 -4.27410600e+05 -5.70676488e+05 14 1.58455383e+05 1.74092043e+05 1.76920634e+05 | 1.58455383e+05 1.74092043e+05 1.76920634e+05 15 -7.33437620e+05 -6.94891260e+05 1.13188709e+06 | -7.33437620e+05 -6.94891260e+05 1.13188709e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cs, PBC = FTF (Configuration in file "config-Cs-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2779905.8230644763 2^p V(r_1,...,r_N) = 2779905.8230644767 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.19327306e+06 -9.93476010e+05 -5.04435875e+06 | -5.19327306e+06 -9.93476010e+05 -5.04435875e+06 1 5.90736136e+05 9.25057895e+05 -7.88367153e+05 | 5.90736136e+05 9.25057895e+05 -7.88367153e+05 2 5.93621565e+06 -1.52381312e+06 5.10231739e+06 | 5.93621565e+06 -1.52381312e+06 5.10231739e+06 3 -1.33367873e+06 1.59223124e+06 7.30408505e+05 | -1.33367873e+06 1.59223124e+06 7.30408505e+05 4 -5.19327306e+06 -9.93476010e+05 -5.04435875e+06 | -5.19327306e+06 -9.93476010e+05 -5.04435875e+06 5 5.90736136e+05 9.25057895e+05 -7.88367153e+05 | 5.90736136e+05 9.25057895e+05 -7.88367153e+05 6 5.93621565e+06 -1.52381312e+06 5.10231739e+06 | 5.93621565e+06 -1.52381312e+06 5.10231739e+06 7 -1.33367873e+06 1.59223124e+06 7.30408505e+05 | -1.33367873e+06 1.59223124e+06 7.30408505e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cs, PBC = FFT (Configuration in file "config-Cs-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1597462.7088779944 2^p V(r_1,...,r_N) = 1597462.7088779935 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.20093469e+06 -5.37777415e+05 -2.75685738e+06 | -3.20093469e+06 -5.37777415e+05 -2.75685738e+06 1 6.59086885e+05 4.08337786e+05 -4.67556512e+05 | 6.59086885e+05 4.08337786e+05 -4.67556512e+05 2 3.24393845e+06 -1.18817612e+05 2.79264907e+06 | 3.24393845e+06 -1.18817612e+05 2.79264907e+06 3 -7.02090637e+05 2.48257241e+05 4.31764816e+05 | -7.02090637e+05 2.48257241e+05 4.31764816e+05 4 -3.20093469e+06 -5.37777415e+05 -2.75685738e+06 | -3.20093469e+06 -5.37777415e+05 -2.75685738e+06 5 6.59086885e+05 4.08337786e+05 -4.67556512e+05 | 6.59086885e+05 4.08337786e+05 -4.67556512e+05 6 3.24393845e+06 -1.18817612e+05 2.79264907e+06 | 3.24393845e+06 -1.18817612e+05 2.79264907e+06 7 -7.02090637e+05 2.48257241e+05 4.31764816e+05 | -7.02090637e+05 2.48257241e+05 4.31764816e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTT (Configuration in file "config-Cu-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 13686.628346055013 2^p V(r_1,...,r_N) = 13686.628346055346 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.47220083e+03 2.20953226e+03 -3.71829420e+03 | 2.47220083e+03 2.20953226e+03 -3.71829420e+03 1 -2.16632118e+02 -2.28285754e+03 -2.75673929e+03 | -2.16632118e+02 -2.28285754e+03 -2.75673929e+03 2 -3.08336553e+03 2.86851441e+03 4.72937568e+03 | -3.08336553e+03 2.86851441e+03 4.72937568e+03 3 8.27796818e+02 -2.79518913e+03 1.74565780e+03 | 8.27796818e+02 -2.79518913e+03 1.74565780e+03 4 2.47220083e+03 2.20953226e+03 -3.71829420e+03 | 2.47220083e+03 2.20953226e+03 -3.71829420e+03 5 -2.16632118e+02 -2.28285754e+03 -2.75673929e+03 | -2.16632118e+02 -2.28285754e+03 -2.75673929e+03 6 -3.08336553e+03 2.86851441e+03 4.72937568e+03 | -3.08336553e+03 2.86851441e+03 4.72937568e+03 7 8.27796818e+02 -2.79518913e+03 1.74565780e+03 | 8.27796818e+02 -2.79518913e+03 1.74565780e+03 8 2.47220083e+03 2.20953226e+03 -3.71829420e+03 | 2.47220083e+03 2.20953226e+03 -3.71829420e+03 9 -2.16632118e+02 -2.28285754e+03 -2.75673929e+03 | -2.16632118e+02 -2.28285754e+03 -2.75673929e+03 10 -3.08336553e+03 2.86851441e+03 4.72937568e+03 | -3.08336553e+03 2.86851441e+03 4.72937568e+03 11 8.27796818e+02 -2.79518913e+03 1.74565780e+03 | 8.27796818e+02 -2.79518913e+03 1.74565780e+03 12 2.47220083e+03 2.20953226e+03 -3.71829420e+03 | 2.47220083e+03 2.20953226e+03 -3.71829420e+03 13 -2.16632118e+02 -2.28285754e+03 -2.75673929e+03 | -2.16632118e+02 -2.28285754e+03 -2.75673929e+03 14 -3.08336553e+03 2.86851441e+03 4.72937568e+03 | -3.08336553e+03 2.86851441e+03 4.72937568e+03 15 8.27796818e+02 -2.79518913e+03 1.74565780e+03 | 8.27796818e+02 -2.79518913e+03 1.74565780e+03 16 2.47220083e+03 2.20953226e+03 -3.71829420e+03 | 2.47220083e+03 2.20953226e+03 -3.71829420e+03 17 -2.16632118e+02 -2.28285754e+03 -2.75673929e+03 | -2.16632118e+02 -2.28285754e+03 -2.75673929e+03 18 -3.08336553e+03 2.86851441e+03 4.72937568e+03 | -3.08336553e+03 2.86851441e+03 4.72937568e+03 19 8.27796818e+02 -2.79518913e+03 1.74565780e+03 | 8.27796818e+02 -2.79518913e+03 1.74565780e+03 20 2.47220083e+03 2.20953226e+03 -3.71829420e+03 | 2.47220083e+03 2.20953226e+03 -3.71829420e+03 21 -2.16632118e+02 -2.28285754e+03 -2.75673929e+03 | -2.16632118e+02 -2.28285754e+03 -2.75673929e+03 22 -3.08336553e+03 2.86851441e+03 4.72937568e+03 | -3.08336553e+03 2.86851441e+03 4.72937568e+03 23 8.27796818e+02 -2.79518913e+03 1.74565780e+03 | 8.27796818e+02 -2.79518913e+03 1.74565780e+03 24 2.47220083e+03 2.20953226e+03 -3.71829420e+03 | 2.47220083e+03 2.20953226e+03 -3.71829420e+03 25 -2.16632118e+02 -2.28285754e+03 -2.75673929e+03 | -2.16632118e+02 -2.28285754e+03 -2.75673929e+03 26 -3.08336553e+03 2.86851441e+03 4.72937568e+03 | -3.08336553e+03 2.86851441e+03 4.72937568e+03 27 8.27796818e+02 -2.79518913e+03 1.74565780e+03 | 8.27796818e+02 -2.79518913e+03 1.74565780e+03 28 2.47220083e+03 2.20953226e+03 -3.71829420e+03 | 2.47220083e+03 2.20953226e+03 -3.71829420e+03 29 -2.16632118e+02 -2.28285754e+03 -2.75673929e+03 | -2.16632118e+02 -2.28285754e+03 -2.75673929e+03 30 -3.08336553e+03 2.86851441e+03 4.72937568e+03 | -3.08336553e+03 2.86851441e+03 4.72937568e+03 31 8.27796818e+02 -2.79518913e+03 1.74565780e+03 | 8.27796818e+02 -2.79518913e+03 1.74565780e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTF (Configuration in file "config-Cu-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 19410.38085541315 2^p V(r_1,...,r_N) = 19410.380855413183 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.62275326e+03 5.80864608e+03 -5.40875761e+03 | 1.62275326e+03 5.80864608e+03 -5.40875761e+03 1 -2.32123889e+04 -2.95018692e+03 -2.13176022e+04 | -2.32123889e+04 -2.95018692e+03 -2.13176022e+04 2 3.97390728e+02 3.84705850e+02 1.08678204e+03 | 3.97390728e+02 3.84705850e+02 1.08678204e+03 3 2.11922449e+04 -3.24316502e+03 2.56395778e+04 | 2.11922449e+04 -3.24316502e+03 2.56395778e+04 4 1.62275326e+03 5.80864608e+03 -5.40875761e+03 | 1.62275326e+03 5.80864608e+03 -5.40875761e+03 5 -2.32123889e+04 -2.95018692e+03 -2.13176022e+04 | -2.32123889e+04 -2.95018692e+03 -2.13176022e+04 6 3.97390728e+02 3.84705850e+02 1.08678204e+03 | 3.97390728e+02 3.84705850e+02 1.08678204e+03 7 2.11922449e+04 -3.24316502e+03 2.56395778e+04 | 2.11922449e+04 -3.24316502e+03 2.56395778e+04 8 1.62275326e+03 5.80864608e+03 -5.40875761e+03 | 1.62275326e+03 5.80864608e+03 -5.40875761e+03 9 -2.32123889e+04 -2.95018692e+03 -2.13176022e+04 | -2.32123889e+04 -2.95018692e+03 -2.13176022e+04 10 3.97390728e+02 3.84705850e+02 1.08678204e+03 | 3.97390728e+02 3.84705850e+02 1.08678204e+03 11 2.11922449e+04 -3.24316502e+03 2.56395778e+04 | 2.11922449e+04 -3.24316502e+03 2.56395778e+04 12 1.62275326e+03 5.80864608e+03 -5.40875761e+03 | 1.62275326e+03 5.80864608e+03 -5.40875761e+03 13 -2.32123889e+04 -2.95018692e+03 -2.13176022e+04 | -2.32123889e+04 -2.95018692e+03 -2.13176022e+04 14 3.97390728e+02 3.84705850e+02 1.08678204e+03 | 3.97390728e+02 3.84705850e+02 1.08678204e+03 15 2.11922449e+04 -3.24316502e+03 2.56395778e+04 | 2.11922449e+04 -3.24316502e+03 2.56395778e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFT (Configuration in file "config-Cu-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9199.823746215168 2^p V(r_1,...,r_N) = 9199.823746215177 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.01875747e+03 -3.79545034e+03 3.43341495e+03 | -1.01875747e+03 -3.79545034e+03 3.43341495e+03 1 2.59929503e+03 5.61663936e+03 -6.41739563e+03 | 2.59929503e+03 5.61663936e+03 -6.41739563e+03 2 1.27855007e+03 -6.07205800e+03 3.52075553e+03 | 1.27855007e+03 -6.07205800e+03 3.52075553e+03 3 -2.85908764e+03 4.25086898e+03 -5.36774850e+02 | -2.85908764e+03 4.25086898e+03 -5.36774850e+02 4 -1.01875747e+03 -3.79545034e+03 3.43341495e+03 | -1.01875747e+03 -3.79545034e+03 3.43341495e+03 5 2.59929503e+03 5.61663936e+03 -6.41739563e+03 | 2.59929503e+03 5.61663936e+03 -6.41739563e+03 6 1.27855007e+03 -6.07205800e+03 3.52075553e+03 | 1.27855007e+03 -6.07205800e+03 3.52075553e+03 7 -2.85908764e+03 4.25086898e+03 -5.36774850e+02 | -2.85908764e+03 4.25086898e+03 -5.36774850e+02 8 -1.01875747e+03 -3.79545034e+03 3.43341495e+03 | -1.01875747e+03 -3.79545034e+03 3.43341495e+03 9 2.59929503e+03 5.61663936e+03 -6.41739563e+03 | 2.59929503e+03 5.61663936e+03 -6.41739563e+03 10 1.27855007e+03 -6.07205800e+03 3.52075553e+03 | 1.27855007e+03 -6.07205800e+03 3.52075553e+03 11 -2.85908764e+03 4.25086898e+03 -5.36774850e+02 | -2.85908764e+03 4.25086898e+03 -5.36774850e+02 12 -1.01875747e+03 -3.79545034e+03 3.43341495e+03 | -1.01875747e+03 -3.79545034e+03 3.43341495e+03 13 2.59929503e+03 5.61663936e+03 -6.41739563e+03 | 2.59929503e+03 5.61663936e+03 -6.41739563e+03 14 1.27855007e+03 -6.07205800e+03 3.52075553e+03 | 1.27855007e+03 -6.07205800e+03 3.52075553e+03 15 -2.85908764e+03 4.25086898e+03 -5.36774850e+02 | -2.85908764e+03 4.25086898e+03 -5.36774850e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFF (Configuration in file "config-Cu-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9036.60634631381 2^p V(r_1,...,r_N) = 9036.606346313822 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.06767512e+04 -1.74607714e+04 -3.99335779e+03 | -2.06767512e+04 -1.74607714e+04 -3.99335779e+03 1 1.64027892e+04 1.90399483e+04 -4.87043704e+03 | 1.64027892e+04 1.90399483e+04 -4.87043704e+03 2 5.92423648e+03 -3.70997481e+03 6.93159690e+03 | 5.92423648e+03 -3.70997481e+03 6.93159690e+03 3 -1.65027453e+03 2.13079796e+03 1.93219793e+03 | -1.65027453e+03 2.13079796e+03 1.93219793e+03 4 -2.06767512e+04 -1.74607714e+04 -3.99335779e+03 | -2.06767512e+04 -1.74607714e+04 -3.99335779e+03 5 1.64027892e+04 1.90399483e+04 -4.87043704e+03 | 1.64027892e+04 1.90399483e+04 -4.87043704e+03 6 5.92423648e+03 -3.70997481e+03 6.93159690e+03 | 5.92423648e+03 -3.70997481e+03 6.93159690e+03 7 -1.65027453e+03 2.13079796e+03 1.93219793e+03 | -1.65027453e+03 2.13079796e+03 1.93219793e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTT (Configuration in file "config-Cu-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1721.6073875986085 2^p V(r_1,...,r_N) = 1721.6073875986026 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.63112316e+02 2.37171928e+02 -4.33690495e+02 | -9.63112316e+02 2.37171928e+02 -4.33690495e+02 1 4.95634047e+02 -7.85339332e+02 -5.58358486e+02 | 4.95634047e+02 -7.85339332e+02 -5.58358486e+02 2 9.06161375e+02 7.43464870e+02 8.91193616e+02 | 9.06161375e+02 7.43464870e+02 8.91193616e+02 3 -4.38683106e+02 -1.95297466e+02 1.00855365e+02 | -4.38683106e+02 -1.95297466e+02 1.00855365e+02 4 -9.63112316e+02 2.37171928e+02 -4.33690495e+02 | -9.63112316e+02 2.37171928e+02 -4.33690495e+02 5 4.95634047e+02 -7.85339332e+02 -5.58358486e+02 | 4.95634047e+02 -7.85339332e+02 -5.58358486e+02 6 9.06161375e+02 7.43464870e+02 8.91193616e+02 | 9.06161375e+02 7.43464870e+02 8.91193616e+02 7 -4.38683106e+02 -1.95297466e+02 1.00855365e+02 | -4.38683106e+02 -1.95297466e+02 1.00855365e+02 8 -9.63112316e+02 2.37171928e+02 -4.33690495e+02 | -9.63112316e+02 2.37171928e+02 -4.33690495e+02 9 4.95634047e+02 -7.85339332e+02 -5.58358486e+02 | 4.95634047e+02 -7.85339332e+02 -5.58358486e+02 10 9.06161375e+02 7.43464870e+02 8.91193616e+02 | 9.06161375e+02 7.43464870e+02 8.91193616e+02 11 -4.38683106e+02 -1.95297466e+02 1.00855365e+02 | -4.38683106e+02 -1.95297466e+02 1.00855365e+02 12 -9.63112316e+02 2.37171928e+02 -4.33690495e+02 | -9.63112316e+02 2.37171928e+02 -4.33690495e+02 13 4.95634047e+02 -7.85339332e+02 -5.58358486e+02 | 4.95634047e+02 -7.85339332e+02 -5.58358486e+02 14 9.06161375e+02 7.43464870e+02 8.91193616e+02 | 9.06161375e+02 7.43464870e+02 8.91193616e+02 15 -4.38683106e+02 -1.95297466e+02 1.00855365e+02 | -4.38683106e+02 -1.95297466e+02 1.00855365e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTF (Configuration in file "config-Cu-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3285.566952963413 2^p V(r_1,...,r_N) = 3285.566952963412 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.97740580e+03 1.12055564e+03 -4.57118520e+03 | -1.97740580e+03 1.12055564e+03 -4.57118520e+03 1 1.86523143e+03 3.31031886e+03 -3.06987428e+03 | 1.86523143e+03 3.31031886e+03 -3.06987428e+03 2 1.38827667e+03 -2.92693251e+03 5.43685952e+03 | 1.38827667e+03 -2.92693251e+03 5.43685952e+03 3 -1.27610231e+03 -1.50394199e+03 2.20419995e+03 | -1.27610231e+03 -1.50394199e+03 2.20419995e+03 4 -1.97740580e+03 1.12055564e+03 -4.57118520e+03 | -1.97740580e+03 1.12055564e+03 -4.57118520e+03 5 1.86523143e+03 3.31031886e+03 -3.06987428e+03 | 1.86523143e+03 3.31031886e+03 -3.06987428e+03 6 1.38827667e+03 -2.92693251e+03 5.43685952e+03 | 1.38827667e+03 -2.92693251e+03 5.43685952e+03 7 -1.27610231e+03 -1.50394199e+03 2.20419995e+03 | -1.27610231e+03 -1.50394199e+03 2.20419995e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FFT (Configuration in file "config-Cu-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1011.541037609146 2^p V(r_1,...,r_N) = 1011.541037609147 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.50418233e+02 -8.91913441e+02 5.45211255e+02 | -5.50418233e+02 -8.91913441e+02 5.45211255e+02 1 7.22289303e+02 7.24798884e+02 -5.42774949e+02 | 7.22289303e+02 7.24798884e+02 -5.42774949e+02 2 6.60744493e+02 -1.08386590e+03 3.33008779e+02 | 6.60744493e+02 -1.08386590e+03 3.33008779e+02 3 -8.32615563e+02 1.25098045e+03 -3.35445085e+02 | -8.32615563e+02 1.25098045e+03 -3.35445085e+02 4 -5.50418233e+02 -8.91913441e+02 5.45211255e+02 | -5.50418233e+02 -8.91913441e+02 5.45211255e+02 5 7.22289303e+02 7.24798884e+02 -5.42774949e+02 | 7.22289303e+02 7.24798884e+02 -5.42774949e+02 6 6.60744493e+02 -1.08386590e+03 3.33008779e+02 | 6.60744493e+02 -1.08386590e+03 3.33008779e+02 7 -8.32615563e+02 1.25098045e+03 -3.35445085e+02 | -8.32615563e+02 1.25098045e+03 -3.35445085e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Db, PBC = TTT (Configuration in file "config-Db-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 148597.57242385508 2^p V(r_1,...,r_N) = 148597.57242385106 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.73265210e+04 4.19586185e+04 -2.76022609e+04 | -2.73265210e+04 4.19586185e+04 -2.76022609e+04 1 2.91417385e+04 -4.05347225e+04 -2.28005916e+04 | 2.91417385e+04 -4.05347225e+04 -2.28005916e+04 2 7.71192129e+03 2.50642175e+04 2.07728000e+04 | 7.71192129e+03 2.50642175e+04 2.07728000e+04 3 -9.52713878e+03 -2.64881135e+04 2.96300525e+04 | -9.52713878e+03 -2.64881135e+04 2.96300525e+04 4 -2.73265210e+04 4.19586185e+04 -2.76022609e+04 | -2.73265210e+04 4.19586185e+04 -2.76022609e+04 5 2.91417385e+04 -4.05347225e+04 -2.28005916e+04 | 2.91417385e+04 -4.05347225e+04 -2.28005916e+04 6 7.71192129e+03 2.50642175e+04 2.07728000e+04 | 7.71192129e+03 2.50642175e+04 2.07728000e+04 7 -9.52713878e+03 -2.64881135e+04 2.96300525e+04 | -9.52713878e+03 -2.64881135e+04 2.96300525e+04 8 -2.73265210e+04 4.19586185e+04 -2.76022609e+04 | -2.73265210e+04 4.19586185e+04 -2.76022609e+04 9 2.91417385e+04 -4.05347225e+04 -2.28005916e+04 | 2.91417385e+04 -4.05347225e+04 -2.28005916e+04 10 7.71192129e+03 2.50642175e+04 2.07728000e+04 | 7.71192129e+03 2.50642175e+04 2.07728000e+04 11 -9.52713878e+03 -2.64881135e+04 2.96300525e+04 | -9.52713878e+03 -2.64881135e+04 2.96300525e+04 12 -2.73265210e+04 4.19586185e+04 -2.76022609e+04 | -2.73265210e+04 4.19586185e+04 -2.76022609e+04 13 2.91417385e+04 -4.05347225e+04 -2.28005916e+04 | 2.91417385e+04 -4.05347225e+04 -2.28005916e+04 14 7.71192129e+03 2.50642175e+04 2.07728000e+04 | 7.71192129e+03 2.50642175e+04 2.07728000e+04 15 -9.52713878e+03 -2.64881135e+04 2.96300525e+04 | -9.52713878e+03 -2.64881135e+04 2.96300525e+04 16 -2.73265210e+04 4.19586185e+04 -2.76022609e+04 | -2.73265210e+04 4.19586185e+04 -2.76022609e+04 17 2.91417385e+04 -4.05347225e+04 -2.28005916e+04 | 2.91417385e+04 -4.05347225e+04 -2.28005916e+04 18 7.71192129e+03 2.50642175e+04 2.07728000e+04 | 7.71192129e+03 2.50642175e+04 2.07728000e+04 19 -9.52713878e+03 -2.64881135e+04 2.96300525e+04 | -9.52713878e+03 -2.64881135e+04 2.96300525e+04 20 -2.73265210e+04 4.19586185e+04 -2.76022609e+04 | -2.73265210e+04 4.19586185e+04 -2.76022609e+04 21 2.91417385e+04 -4.05347225e+04 -2.28005916e+04 | 2.91417385e+04 -4.05347225e+04 -2.28005916e+04 22 7.71192129e+03 2.50642175e+04 2.07728000e+04 | 7.71192129e+03 2.50642175e+04 2.07728000e+04 23 -9.52713878e+03 -2.64881135e+04 2.96300525e+04 | -9.52713878e+03 -2.64881135e+04 2.96300525e+04 24 -2.73265210e+04 4.19586185e+04 -2.76022609e+04 | -2.73265210e+04 4.19586185e+04 -2.76022609e+04 25 2.91417385e+04 -4.05347225e+04 -2.28005916e+04 | 2.91417385e+04 -4.05347225e+04 -2.28005916e+04 26 7.71192129e+03 2.50642175e+04 2.07728000e+04 | 7.71192129e+03 2.50642175e+04 2.07728000e+04 27 -9.52713878e+03 -2.64881135e+04 2.96300525e+04 | -9.52713878e+03 -2.64881135e+04 2.96300525e+04 28 -2.73265210e+04 4.19586185e+04 -2.76022609e+04 | -2.73265210e+04 4.19586185e+04 -2.76022609e+04 29 2.91417385e+04 -4.05347225e+04 -2.28005916e+04 | 2.91417385e+04 -4.05347225e+04 -2.28005916e+04 30 7.71192129e+03 2.50642175e+04 2.07728000e+04 | 7.71192129e+03 2.50642175e+04 2.07728000e+04 31 -9.52713878e+03 -2.64881135e+04 2.96300525e+04 | -9.52713878e+03 -2.64881135e+04 2.96300525e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Db, PBC = TTF (Configuration in file "config-Db-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 48006.14220240496 2^p V(r_1,...,r_N) = 48006.14220240527 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.55641236e+03 1.94699127e+04 -2.38990841e+04 | -6.55641236e+03 1.94699127e+04 -2.38990841e+04 1 5.27129926e+03 -1.64609979e+03 -1.22611978e+04 | 5.27129926e+03 -1.64609979e+03 -1.22611978e+04 2 1.72382011e+04 1.35528723e+04 1.16495718e+04 | 1.72382011e+04 1.35528723e+04 1.16495718e+04 3 -1.59530880e+04 -3.13766851e+04 2.45107101e+04 | -1.59530880e+04 -3.13766851e+04 2.45107101e+04 4 -6.55641236e+03 1.94699127e+04 -2.38990841e+04 | -6.55641236e+03 1.94699127e+04 -2.38990841e+04 5 5.27129926e+03 -1.64609979e+03 -1.22611978e+04 | 5.27129926e+03 -1.64609979e+03 -1.22611978e+04 6 1.72382011e+04 1.35528723e+04 1.16495718e+04 | 1.72382011e+04 1.35528723e+04 1.16495718e+04 7 -1.59530880e+04 -3.13766851e+04 2.45107101e+04 | -1.59530880e+04 -3.13766851e+04 2.45107101e+04 8 -6.55641236e+03 1.94699127e+04 -2.38990841e+04 | -6.55641236e+03 1.94699127e+04 -2.38990841e+04 9 5.27129926e+03 -1.64609979e+03 -1.22611978e+04 | 5.27129926e+03 -1.64609979e+03 -1.22611978e+04 10 1.72382011e+04 1.35528723e+04 1.16495718e+04 | 1.72382011e+04 1.35528723e+04 1.16495718e+04 11 -1.59530880e+04 -3.13766851e+04 2.45107101e+04 | -1.59530880e+04 -3.13766851e+04 2.45107101e+04 12 -6.55641236e+03 1.94699127e+04 -2.38990841e+04 | -6.55641236e+03 1.94699127e+04 -2.38990841e+04 13 5.27129926e+03 -1.64609979e+03 -1.22611978e+04 | 5.27129926e+03 -1.64609979e+03 -1.22611978e+04 14 1.72382011e+04 1.35528723e+04 1.16495718e+04 | 1.72382011e+04 1.35528723e+04 1.16495718e+04 15 -1.59530880e+04 -3.13766851e+04 2.45107101e+04 | -1.59530880e+04 -3.13766851e+04 2.45107101e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Db, PBC = TFT (Configuration in file "config-Db-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 22564.58187991482 2^p V(r_1,...,r_N) = 22564.58187991471 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.87342575e+03 -5.95380395e+03 -1.43971922e+03 | -1.87342575e+03 -5.95380395e+03 -1.43971922e+03 1 -6.16544695e+03 7.31961906e+03 -1.05761251e+04 | -6.16544695e+03 7.31961906e+03 -1.05761251e+04 2 -2.84339564e+03 -8.97149227e+03 3.12981193e+03 | -2.84339564e+03 -8.97149227e+03 3.12981193e+03 3 1.08822683e+04 7.60567716e+03 8.88603236e+03 | 1.08822683e+04 7.60567716e+03 8.88603236e+03 4 -1.87342575e+03 -5.95380395e+03 -1.43971922e+03 | -1.87342575e+03 -5.95380395e+03 -1.43971922e+03 5 -6.16544695e+03 7.31961906e+03 -1.05761251e+04 | -6.16544695e+03 7.31961906e+03 -1.05761251e+04 6 -2.84339564e+03 -8.97149227e+03 3.12981193e+03 | -2.84339564e+03 -8.97149227e+03 3.12981193e+03 7 1.08822683e+04 7.60567716e+03 8.88603236e+03 | 1.08822683e+04 7.60567716e+03 8.88603236e+03 8 -1.87342575e+03 -5.95380395e+03 -1.43971922e+03 | -1.87342575e+03 -5.95380395e+03 -1.43971922e+03 9 -6.16544695e+03 7.31961906e+03 -1.05761251e+04 | -6.16544695e+03 7.31961906e+03 -1.05761251e+04 10 -2.84339564e+03 -8.97149227e+03 3.12981193e+03 | -2.84339564e+03 -8.97149227e+03 3.12981193e+03 11 1.08822683e+04 7.60567716e+03 8.88603236e+03 | 1.08822683e+04 7.60567716e+03 8.88603236e+03 12 -1.87342575e+03 -5.95380395e+03 -1.43971922e+03 | -1.87342575e+03 -5.95380395e+03 -1.43971922e+03 13 -6.16544695e+03 7.31961906e+03 -1.05761251e+04 | -6.16544695e+03 7.31961906e+03 -1.05761251e+04 14 -2.84339564e+03 -8.97149227e+03 3.12981193e+03 | -2.84339564e+03 -8.97149227e+03 3.12981193e+03 15 1.08822683e+04 7.60567716e+03 8.88603236e+03 | 1.08822683e+04 7.60567716e+03 8.88603236e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Db, PBC = TFF (Configuration in file "config-Db-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6446.92808703632 2^p V(r_1,...,r_N) = 6446.928087036327 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.85219749e+03 -5.10586538e+03 -1.94412957e+03 | -1.85219749e+03 -5.10586538e+03 -1.94412957e+03 1 3.77697614e+03 4.21007013e+03 -3.30853708e+03 | 3.77697614e+03 4.21007013e+03 -3.30853708e+03 2 -6.18055795e+03 -7.83598717e+03 2.88934199e+03 | -6.18055795e+03 -7.83598717e+03 2.88934199e+03 3 4.25577930e+03 8.73178242e+03 2.36332466e+03 | 4.25577930e+03 8.73178242e+03 2.36332466e+03 4 -1.85219749e+03 -5.10586538e+03 -1.94412957e+03 | -1.85219749e+03 -5.10586538e+03 -1.94412957e+03 5 3.77697614e+03 4.21007013e+03 -3.30853708e+03 | 3.77697614e+03 4.21007013e+03 -3.30853708e+03 6 -6.18055795e+03 -7.83598717e+03 2.88934199e+03 | -6.18055795e+03 -7.83598717e+03 2.88934199e+03 7 4.25577930e+03 8.73178242e+03 2.36332466e+03 | 4.25577930e+03 8.73178242e+03 2.36332466e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Db, PBC = FTT (Configuration in file "config-Db-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 96154.87212161648 2^p V(r_1,...,r_N) = 96154.87212161682 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.77535527e+04 -7.30663225e+04 -2.07752801e+04 | -5.77535527e+04 -7.30663225e+04 -2.07752801e+04 1 7.25241399e+04 3.76631424e+04 -3.78828425e+04 | 7.25241399e+04 3.76631424e+04 -3.78828425e+04 2 1.50058387e+04 2.85402468e+04 2.70226517e+04 | 1.50058387e+04 2.85402468e+04 2.70226517e+04 3 -2.97764259e+04 6.86293332e+03 3.16354709e+04 | -2.97764259e+04 6.86293332e+03 3.16354709e+04 4 -5.77535527e+04 -7.30663225e+04 -2.07752801e+04 | -5.77535527e+04 -7.30663225e+04 -2.07752801e+04 5 7.25241399e+04 3.76631424e+04 -3.78828425e+04 | 7.25241399e+04 3.76631424e+04 -3.78828425e+04 6 1.50058387e+04 2.85402468e+04 2.70226517e+04 | 1.50058387e+04 2.85402468e+04 2.70226517e+04 7 -2.97764259e+04 6.86293332e+03 3.16354709e+04 | -2.97764259e+04 6.86293332e+03 3.16354709e+04 8 -5.77535527e+04 -7.30663225e+04 -2.07752801e+04 | -5.77535527e+04 -7.30663225e+04 -2.07752801e+04 9 7.25241399e+04 3.76631424e+04 -3.78828425e+04 | 7.25241399e+04 3.76631424e+04 -3.78828425e+04 10 1.50058387e+04 2.85402468e+04 2.70226517e+04 | 1.50058387e+04 2.85402468e+04 2.70226517e+04 11 -2.97764259e+04 6.86293332e+03 3.16354709e+04 | -2.97764259e+04 6.86293332e+03 3.16354709e+04 12 -5.77535527e+04 -7.30663225e+04 -2.07752801e+04 | -5.77535527e+04 -7.30663225e+04 -2.07752801e+04 13 7.25241399e+04 3.76631424e+04 -3.78828425e+04 | 7.25241399e+04 3.76631424e+04 -3.78828425e+04 14 1.50058387e+04 2.85402468e+04 2.70226517e+04 | 1.50058387e+04 2.85402468e+04 2.70226517e+04 15 -2.97764259e+04 6.86293332e+03 3.16354709e+04 | -2.97764259e+04 6.86293332e+03 3.16354709e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Db, PBC = FTF (Configuration in file "config-Db-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 13528.518177312484 2^p V(r_1,...,r_N) = 13528.518177312482 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.29982582e+03 4.29894256e+02 -3.14502978e+03 | -7.29982582e+03 4.29894256e+02 -3.14502978e+03 1 2.08071545e+04 3.80051113e+03 -2.23889568e+04 | 2.08071545e+04 3.80051113e+03 -2.23889568e+04 2 4.17260394e+03 -5.12876841e+03 5.26242568e+03 | 4.17260394e+03 -5.12876841e+03 5.26242568e+03 3 -1.76799326e+04 8.98363025e+02 2.02715609e+04 | -1.76799326e+04 8.98363025e+02 2.02715609e+04 4 -7.29982582e+03 4.29894256e+02 -3.14502978e+03 | -7.29982582e+03 4.29894256e+02 -3.14502978e+03 5 2.08071545e+04 3.80051113e+03 -2.23889568e+04 | 2.08071545e+04 3.80051113e+03 -2.23889568e+04 6 4.17260394e+03 -5.12876841e+03 5.26242568e+03 | 4.17260394e+03 -5.12876841e+03 5.26242568e+03 7 -1.76799326e+04 8.98363025e+02 2.02715609e+04 | -1.76799326e+04 8.98363025e+02 2.02715609e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Db, PBC = FFT (Configuration in file "config-Db-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 24285.33747773408 2^p V(r_1,...,r_N) = 24285.337477734094 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.87986223e+04 -1.89806396e+04 -2.03399534e+04 | -3.87986223e+04 -1.89806396e+04 -2.03399534e+04 1 1.82464233e+04 2.25184756e+04 -9.48714767e+03 | 1.82464233e+04 2.25184756e+04 -9.48714767e+03 2 2.73348086e+04 -1.48641292e+04 2.49347091e+04 | 2.73348086e+04 -1.48641292e+04 2.49347091e+04 3 -6.78260954e+03 1.13262932e+04 4.89239197e+03 | -6.78260954e+03 1.13262932e+04 4.89239197e+03 4 -3.87986223e+04 -1.89806396e+04 -2.03399534e+04 | -3.87986223e+04 -1.89806396e+04 -2.03399534e+04 5 1.82464233e+04 2.25184756e+04 -9.48714767e+03 | 1.82464233e+04 2.25184756e+04 -9.48714767e+03 6 2.73348086e+04 -1.48641292e+04 2.49347091e+04 | 2.73348086e+04 -1.48641292e+04 2.49347091e+04 7 -6.78260954e+03 1.13262932e+04 4.89239197e+03 | -6.78260954e+03 1.13262932e+04 4.89239197e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ds, PBC = TTT (Configuration in file "config-Ds-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 36876.24394540422 2^p V(r_1,...,r_N) = 36876.24394540389 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.98632706e+03 9.16222914e+03 -5.22972149e+03 | 9.98632706e+03 9.16222914e+03 -5.22972149e+03 1 -9.21523227e+03 -1.90261556e+04 -1.12237052e+04 | -9.21523227e+03 -1.90261556e+04 -1.12237052e+04 2 -4.82004006e+03 1.22963329e+04 1.34685091e+04 | -4.82004006e+03 1.22963329e+04 1.34685091e+04 3 4.04894527e+03 -2.43240644e+03 2.98491762e+03 | 4.04894527e+03 -2.43240644e+03 2.98491762e+03 4 9.98632706e+03 9.16222914e+03 -5.22972149e+03 | 9.98632706e+03 9.16222914e+03 -5.22972149e+03 5 -9.21523227e+03 -1.90261556e+04 -1.12237052e+04 | -9.21523227e+03 -1.90261556e+04 -1.12237052e+04 6 -4.82004006e+03 1.22963329e+04 1.34685091e+04 | -4.82004006e+03 1.22963329e+04 1.34685091e+04 7 4.04894527e+03 -2.43240644e+03 2.98491762e+03 | 4.04894527e+03 -2.43240644e+03 2.98491762e+03 8 9.98632706e+03 9.16222914e+03 -5.22972149e+03 | 9.98632706e+03 9.16222914e+03 -5.22972149e+03 9 -9.21523227e+03 -1.90261556e+04 -1.12237052e+04 | -9.21523227e+03 -1.90261556e+04 -1.12237052e+04 10 -4.82004006e+03 1.22963329e+04 1.34685091e+04 | -4.82004006e+03 1.22963329e+04 1.34685091e+04 11 4.04894527e+03 -2.43240644e+03 2.98491762e+03 | 4.04894527e+03 -2.43240644e+03 2.98491762e+03 12 9.98632706e+03 9.16222914e+03 -5.22972149e+03 | 9.98632706e+03 9.16222914e+03 -5.22972149e+03 13 -9.21523227e+03 -1.90261556e+04 -1.12237052e+04 | -9.21523227e+03 -1.90261556e+04 -1.12237052e+04 14 -4.82004006e+03 1.22963329e+04 1.34685091e+04 | -4.82004006e+03 1.22963329e+04 1.34685091e+04 15 4.04894527e+03 -2.43240644e+03 2.98491762e+03 | 4.04894527e+03 -2.43240644e+03 2.98491762e+03 16 9.98632706e+03 9.16222914e+03 -5.22972149e+03 | 9.98632706e+03 9.16222914e+03 -5.22972149e+03 17 -9.21523227e+03 -1.90261556e+04 -1.12237052e+04 | -9.21523227e+03 -1.90261556e+04 -1.12237052e+04 18 -4.82004006e+03 1.22963329e+04 1.34685091e+04 | -4.82004006e+03 1.22963329e+04 1.34685091e+04 19 4.04894527e+03 -2.43240644e+03 2.98491762e+03 | 4.04894527e+03 -2.43240644e+03 2.98491762e+03 20 9.98632706e+03 9.16222914e+03 -5.22972149e+03 | 9.98632706e+03 9.16222914e+03 -5.22972149e+03 21 -9.21523227e+03 -1.90261556e+04 -1.12237052e+04 | -9.21523227e+03 -1.90261556e+04 -1.12237052e+04 22 -4.82004006e+03 1.22963329e+04 1.34685091e+04 | -4.82004006e+03 1.22963329e+04 1.34685091e+04 23 4.04894527e+03 -2.43240644e+03 2.98491762e+03 | 4.04894527e+03 -2.43240644e+03 2.98491762e+03 24 9.98632706e+03 9.16222914e+03 -5.22972149e+03 | 9.98632706e+03 9.16222914e+03 -5.22972149e+03 25 -9.21523227e+03 -1.90261556e+04 -1.12237052e+04 | -9.21523227e+03 -1.90261556e+04 -1.12237052e+04 26 -4.82004006e+03 1.22963329e+04 1.34685091e+04 | -4.82004006e+03 1.22963329e+04 1.34685091e+04 27 4.04894527e+03 -2.43240644e+03 2.98491762e+03 | 4.04894527e+03 -2.43240644e+03 2.98491762e+03 28 9.98632706e+03 9.16222914e+03 -5.22972149e+03 | 9.98632706e+03 9.16222914e+03 -5.22972149e+03 29 -9.21523227e+03 -1.90261556e+04 -1.12237052e+04 | -9.21523227e+03 -1.90261556e+04 -1.12237052e+04 30 -4.82004006e+03 1.22963329e+04 1.34685091e+04 | -4.82004006e+03 1.22963329e+04 1.34685091e+04 31 4.04894527e+03 -2.43240644e+03 2.98491762e+03 | 4.04894527e+03 -2.43240644e+03 2.98491762e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ds, PBC = TTF (Configuration in file "config-Ds-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8660.447176088104 2^p V(r_1,...,r_N) = 8660.447176088113 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.96346486e+03 -3.31337777e+03 -2.29250232e+03 | -1.96346486e+03 -3.31337777e+03 -2.29250232e+03 1 8.27326620e+03 1.48031145e+03 -8.58485105e+03 | 8.27326620e+03 1.48031145e+03 -8.58485105e+03 2 6.93722072e+02 -6.39103623e+02 8.55489353e+02 | 6.93722072e+02 -6.39103623e+02 8.55489353e+02 3 -7.00352341e+03 2.47216994e+03 1.00218640e+04 | -7.00352341e+03 2.47216994e+03 1.00218640e+04 4 -1.96346486e+03 -3.31337777e+03 -2.29250232e+03 | -1.96346486e+03 -3.31337777e+03 -2.29250232e+03 5 8.27326620e+03 1.48031145e+03 -8.58485105e+03 | 8.27326620e+03 1.48031145e+03 -8.58485105e+03 6 6.93722072e+02 -6.39103623e+02 8.55489353e+02 | 6.93722072e+02 -6.39103623e+02 8.55489353e+02 7 -7.00352341e+03 2.47216994e+03 1.00218640e+04 | -7.00352341e+03 2.47216994e+03 1.00218640e+04 8 -1.96346486e+03 -3.31337777e+03 -2.29250232e+03 | -1.96346486e+03 -3.31337777e+03 -2.29250232e+03 9 8.27326620e+03 1.48031145e+03 -8.58485105e+03 | 8.27326620e+03 1.48031145e+03 -8.58485105e+03 10 6.93722072e+02 -6.39103623e+02 8.55489353e+02 | 6.93722072e+02 -6.39103623e+02 8.55489353e+02 11 -7.00352341e+03 2.47216994e+03 1.00218640e+04 | -7.00352341e+03 2.47216994e+03 1.00218640e+04 12 -1.96346486e+03 -3.31337777e+03 -2.29250232e+03 | -1.96346486e+03 -3.31337777e+03 -2.29250232e+03 13 8.27326620e+03 1.48031145e+03 -8.58485105e+03 | 8.27326620e+03 1.48031145e+03 -8.58485105e+03 14 6.93722072e+02 -6.39103623e+02 8.55489353e+02 | 6.93722072e+02 -6.39103623e+02 8.55489353e+02 15 -7.00352341e+03 2.47216994e+03 1.00218640e+04 | -7.00352341e+03 2.47216994e+03 1.00218640e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ds, PBC = TFT (Configuration in file "config-Ds-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4036.595151378839 2^p V(r_1,...,r_N) = 4036.5951513788186 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.67189618e+02 -1.55140809e+03 1.47173113e+03 | 9.67189618e+02 -1.55140809e+03 1.47173113e+03 1 -1.92469910e+02 9.00790100e+02 3.51890566e+02 | -1.92469910e+02 9.00790100e+02 3.51890566e+02 2 -2.86613306e+03 -2.79162356e+03 -7.81549170e+02 | -2.86613306e+03 -2.79162356e+03 -7.81549170e+02 3 2.09141335e+03 3.44224155e+03 -1.04207253e+03 | 2.09141335e+03 3.44224155e+03 -1.04207253e+03 4 9.67189618e+02 -1.55140809e+03 1.47173113e+03 | 9.67189618e+02 -1.55140809e+03 1.47173113e+03 5 -1.92469910e+02 9.00790100e+02 3.51890566e+02 | -1.92469910e+02 9.00790100e+02 3.51890566e+02 6 -2.86613306e+03 -2.79162356e+03 -7.81549170e+02 | -2.86613306e+03 -2.79162356e+03 -7.81549170e+02 7 2.09141335e+03 3.44224155e+03 -1.04207253e+03 | 2.09141335e+03 3.44224155e+03 -1.04207253e+03 8 9.67189618e+02 -1.55140809e+03 1.47173113e+03 | 9.67189618e+02 -1.55140809e+03 1.47173113e+03 9 -1.92469910e+02 9.00790100e+02 3.51890566e+02 | -1.92469910e+02 9.00790100e+02 3.51890566e+02 10 -2.86613306e+03 -2.79162356e+03 -7.81549170e+02 | -2.86613306e+03 -2.79162356e+03 -7.81549170e+02 11 2.09141335e+03 3.44224155e+03 -1.04207253e+03 | 2.09141335e+03 3.44224155e+03 -1.04207253e+03 12 9.67189618e+02 -1.55140809e+03 1.47173113e+03 | 9.67189618e+02 -1.55140809e+03 1.47173113e+03 13 -1.92469910e+02 9.00790100e+02 3.51890566e+02 | -1.92469910e+02 9.00790100e+02 3.51890566e+02 14 -2.86613306e+03 -2.79162356e+03 -7.81549170e+02 | -2.86613306e+03 -2.79162356e+03 -7.81549170e+02 15 2.09141335e+03 3.44224155e+03 -1.04207253e+03 | 2.09141335e+03 3.44224155e+03 -1.04207253e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ds, PBC = TFF (Configuration in file "config-Ds-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 913.311976971159 2^p V(r_1,...,r_N) = 913.3119769711591 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.18504834e+01 -4.05661291e+02 -3.34297129e+02 | 6.18504834e+01 -4.05661291e+02 -3.34297129e+02 1 -6.85128021e+01 8.82099195e+02 -6.56620850e+02 | -6.85128021e+01 8.82099195e+02 -6.56620850e+02 2 1.29978728e+03 -1.91802720e+03 5.47694239e+02 | 1.29978728e+03 -1.91802720e+03 5.47694239e+02 3 -1.29312496e+03 1.44158930e+03 4.43223740e+02 | -1.29312496e+03 1.44158930e+03 4.43223740e+02 4 6.18504834e+01 -4.05661291e+02 -3.34297129e+02 | 6.18504834e+01 -4.05661291e+02 -3.34297129e+02 5 -6.85128021e+01 8.82099195e+02 -6.56620850e+02 | -6.85128021e+01 8.82099195e+02 -6.56620850e+02 6 1.29978728e+03 -1.91802720e+03 5.47694239e+02 | 1.29978728e+03 -1.91802720e+03 5.47694239e+02 7 -1.29312496e+03 1.44158930e+03 4.43223740e+02 | -1.29312496e+03 1.44158930e+03 4.43223740e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ds, PBC = FTT (Configuration in file "config-Ds-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7954.933755244747 2^p V(r_1,...,r_N) = 7954.933755244681 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.98770495e+03 6.85215344e+03 1.10608231e+03 | -7.98770495e+03 6.85215344e+03 1.10608231e+03 1 8.46155746e+03 -7.62223741e+03 1.67213242e+03 | 8.46155746e+03 -7.62223741e+03 1.67213242e+03 2 1.30689962e+03 1.81070246e+03 -1.58150958e+03 | 1.30689962e+03 1.81070246e+03 -1.58150958e+03 3 -1.78075212e+03 -1.04061849e+03 -1.19670515e+03 | -1.78075212e+03 -1.04061849e+03 -1.19670515e+03 4 -7.98770495e+03 6.85215344e+03 1.10608231e+03 | -7.98770495e+03 6.85215344e+03 1.10608231e+03 5 8.46155746e+03 -7.62223741e+03 1.67213242e+03 | 8.46155746e+03 -7.62223741e+03 1.67213242e+03 6 1.30689962e+03 1.81070246e+03 -1.58150958e+03 | 1.30689962e+03 1.81070246e+03 -1.58150958e+03 7 -1.78075212e+03 -1.04061849e+03 -1.19670515e+03 | -1.78075212e+03 -1.04061849e+03 -1.19670515e+03 8 -7.98770495e+03 6.85215344e+03 1.10608231e+03 | -7.98770495e+03 6.85215344e+03 1.10608231e+03 9 8.46155746e+03 -7.62223741e+03 1.67213242e+03 | 8.46155746e+03 -7.62223741e+03 1.67213242e+03 10 1.30689962e+03 1.81070246e+03 -1.58150958e+03 | 1.30689962e+03 1.81070246e+03 -1.58150958e+03 11 -1.78075212e+03 -1.04061849e+03 -1.19670515e+03 | -1.78075212e+03 -1.04061849e+03 -1.19670515e+03 12 -7.98770495e+03 6.85215344e+03 1.10608231e+03 | -7.98770495e+03 6.85215344e+03 1.10608231e+03 13 8.46155746e+03 -7.62223741e+03 1.67213242e+03 | 8.46155746e+03 -7.62223741e+03 1.67213242e+03 14 1.30689962e+03 1.81070246e+03 -1.58150958e+03 | 1.30689962e+03 1.81070246e+03 -1.58150958e+03 15 -1.78075212e+03 -1.04061849e+03 -1.19670515e+03 | -1.78075212e+03 -1.04061849e+03 -1.19670515e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ds, PBC = FTF (Configuration in file "config-Ds-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2459.8772614771738 2^p V(r_1,...,r_N) = 2459.8772614771747 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.18558058e+03 1.70616141e+03 -9.71878710e+02 | -2.18558058e+03 1.70616141e+03 -9.71878710e+02 1 1.57840769e+03 -4.54420899e+03 -3.50412421e+03 | 1.57840769e+03 -4.54420899e+03 -3.50412421e+03 2 1.84397927e+03 3.67674911e+03 2.96598643e+03 | 1.84397927e+03 3.67674911e+03 2.96598643e+03 3 -1.23680638e+03 -8.38701534e+02 1.51001650e+03 | -1.23680638e+03 -8.38701534e+02 1.51001650e+03 4 -2.18558058e+03 1.70616141e+03 -9.71878710e+02 | -2.18558058e+03 1.70616141e+03 -9.71878710e+02 5 1.57840769e+03 -4.54420899e+03 -3.50412421e+03 | 1.57840769e+03 -4.54420899e+03 -3.50412421e+03 6 1.84397927e+03 3.67674911e+03 2.96598643e+03 | 1.84397927e+03 3.67674911e+03 2.96598643e+03 7 -1.23680638e+03 -8.38701534e+02 1.51001650e+03 | -1.23680638e+03 -8.38701534e+02 1.51001650e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ds, PBC = FFT (Configuration in file "config-Ds-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 921.407729666717 2^p V(r_1,...,r_N) = 921.407729666718 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.02531875e+03 -4.76358237e+02 -8.07242573e+02 | -1.02531875e+03 -4.76358237e+02 -8.07242573e+02 1 1.36203555e+03 2.82681349e+02 -1.16990125e+03 | 1.36203555e+03 2.82681349e+02 -1.16990125e+03 2 8.84517745e+02 -3.41280988e+02 7.45598877e+02 | 8.84517745e+02 -3.41280988e+02 7.45598877e+02 3 -1.22123455e+03 5.34957877e+02 1.23154494e+03 | -1.22123455e+03 5.34957877e+02 1.23154494e+03 4 -1.02531875e+03 -4.76358237e+02 -8.07242573e+02 | -1.02531875e+03 -4.76358237e+02 -8.07242573e+02 5 1.36203555e+03 2.82681349e+02 -1.16990125e+03 | 1.36203555e+03 2.82681349e+02 -1.16990125e+03 6 8.84517745e+02 -3.41280988e+02 7.45598877e+02 | 8.84517745e+02 -3.41280988e+02 7.45598877e+02 7 -1.22123455e+03 5.34957877e+02 1.23154494e+03 | -1.22123455e+03 5.34957877e+02 1.23154494e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Dy, PBC = TTT (Configuration in file "config-Dy-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 481032.57032847486 2^p V(r_1,...,r_N) = 481032.5703284944 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.59162991e+04 -3.10440552e+04 5.03417821e+04 | -5.59162991e+04 -3.10440552e+04 5.03417821e+04 1 5.57499778e+04 -8.67443811e+04 1.44661608e+05 | 5.57499778e+04 -8.67443811e+04 1.44661608e+05 2 4.55702109e+04 1.07290942e+05 -1.32032287e+05 | 4.55702109e+04 1.07290942e+05 -1.32032287e+05 3 -4.54038896e+04 1.04974941e+04 -6.29711029e+04 | -4.54038896e+04 1.04974941e+04 -6.29711029e+04 4 -5.59162991e+04 -3.10440552e+04 5.03417821e+04 | -5.59162991e+04 -3.10440552e+04 5.03417821e+04 5 5.57499778e+04 -8.67443811e+04 1.44661608e+05 | 5.57499778e+04 -8.67443811e+04 1.44661608e+05 6 4.55702109e+04 1.07290942e+05 -1.32032287e+05 | 4.55702109e+04 1.07290942e+05 -1.32032287e+05 7 -4.54038896e+04 1.04974941e+04 -6.29711029e+04 | -4.54038896e+04 1.04974941e+04 -6.29711029e+04 8 -5.59162991e+04 -3.10440552e+04 5.03417821e+04 | -5.59162991e+04 -3.10440552e+04 5.03417821e+04 9 5.57499778e+04 -8.67443811e+04 1.44661608e+05 | 5.57499778e+04 -8.67443811e+04 1.44661608e+05 10 4.55702109e+04 1.07290942e+05 -1.32032287e+05 | 4.55702109e+04 1.07290942e+05 -1.32032287e+05 11 -4.54038896e+04 1.04974941e+04 -6.29711029e+04 | -4.54038896e+04 1.04974941e+04 -6.29711029e+04 12 -5.59162991e+04 -3.10440552e+04 5.03417821e+04 | -5.59162991e+04 -3.10440552e+04 5.03417821e+04 13 5.57499778e+04 -8.67443811e+04 1.44661608e+05 | 5.57499778e+04 -8.67443811e+04 1.44661608e+05 14 4.55702109e+04 1.07290942e+05 -1.32032287e+05 | 4.55702109e+04 1.07290942e+05 -1.32032287e+05 15 -4.54038896e+04 1.04974941e+04 -6.29711029e+04 | -4.54038896e+04 1.04974941e+04 -6.29711029e+04 16 -5.59162991e+04 -3.10440552e+04 5.03417821e+04 | -5.59162991e+04 -3.10440552e+04 5.03417821e+04 17 5.57499778e+04 -8.67443811e+04 1.44661608e+05 | 5.57499778e+04 -8.67443811e+04 1.44661608e+05 18 4.55702109e+04 1.07290942e+05 -1.32032287e+05 | 4.55702109e+04 1.07290942e+05 -1.32032287e+05 19 -4.54038896e+04 1.04974941e+04 -6.29711029e+04 | -4.54038896e+04 1.04974941e+04 -6.29711029e+04 20 -5.59162991e+04 -3.10440552e+04 5.03417821e+04 | -5.59162991e+04 -3.10440552e+04 5.03417821e+04 21 5.57499778e+04 -8.67443811e+04 1.44661608e+05 | 5.57499778e+04 -8.67443811e+04 1.44661608e+05 22 4.55702109e+04 1.07290942e+05 -1.32032287e+05 | 4.55702109e+04 1.07290942e+05 -1.32032287e+05 23 -4.54038896e+04 1.04974941e+04 -6.29711029e+04 | -4.54038896e+04 1.04974941e+04 -6.29711029e+04 24 -5.59162991e+04 -3.10440552e+04 5.03417821e+04 | -5.59162991e+04 -3.10440552e+04 5.03417821e+04 25 5.57499778e+04 -8.67443811e+04 1.44661608e+05 | 5.57499778e+04 -8.67443811e+04 1.44661608e+05 26 4.55702109e+04 1.07290942e+05 -1.32032287e+05 | 4.55702109e+04 1.07290942e+05 -1.32032287e+05 27 -4.54038896e+04 1.04974941e+04 -6.29711029e+04 | -4.54038896e+04 1.04974941e+04 -6.29711029e+04 28 -5.59162991e+04 -3.10440552e+04 5.03417821e+04 | -5.59162991e+04 -3.10440552e+04 5.03417821e+04 29 5.57499778e+04 -8.67443811e+04 1.44661608e+05 | 5.57499778e+04 -8.67443811e+04 1.44661608e+05 30 4.55702109e+04 1.07290942e+05 -1.32032287e+05 | 4.55702109e+04 1.07290942e+05 -1.32032287e+05 31 -4.54038896e+04 1.04974941e+04 -6.29711029e+04 | -4.54038896e+04 1.04974941e+04 -6.29711029e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Dy, PBC = TTF (Configuration in file "config-Dy-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 238917.28953814163 2^p V(r_1,...,r_N) = 238917.2895381398 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.55767672e+04 8.46628427e+04 -6.90480574e+04 | -6.55767672e+04 8.46628427e+04 -6.90480574e+04 1 8.81914579e+04 -1.35165922e+05 -9.47632526e+04 | 8.81914579e+04 -1.35165922e+05 -9.47632526e+04 2 7.77619057e+03 6.85204546e+04 1.01471298e+05 | 7.77619057e+03 6.85204546e+04 1.01471298e+05 3 -3.03908812e+04 -1.80173756e+04 6.23400119e+04 | -3.03908812e+04 -1.80173756e+04 6.23400119e+04 4 -6.55767672e+04 8.46628427e+04 -6.90480574e+04 | -6.55767672e+04 8.46628427e+04 -6.90480574e+04 5 8.81914579e+04 -1.35165922e+05 -9.47632526e+04 | 8.81914579e+04 -1.35165922e+05 -9.47632526e+04 6 7.77619057e+03 6.85204546e+04 1.01471298e+05 | 7.77619057e+03 6.85204546e+04 1.01471298e+05 7 -3.03908812e+04 -1.80173756e+04 6.23400119e+04 | -3.03908812e+04 -1.80173756e+04 6.23400119e+04 8 -6.55767672e+04 8.46628427e+04 -6.90480574e+04 | -6.55767672e+04 8.46628427e+04 -6.90480574e+04 9 8.81914579e+04 -1.35165922e+05 -9.47632526e+04 | 8.81914579e+04 -1.35165922e+05 -9.47632526e+04 10 7.77619057e+03 6.85204546e+04 1.01471298e+05 | 7.77619057e+03 6.85204546e+04 1.01471298e+05 11 -3.03908812e+04 -1.80173756e+04 6.23400119e+04 | -3.03908812e+04 -1.80173756e+04 6.23400119e+04 12 -6.55767672e+04 8.46628427e+04 -6.90480574e+04 | -6.55767672e+04 8.46628427e+04 -6.90480574e+04 13 8.81914579e+04 -1.35165922e+05 -9.47632526e+04 | 8.81914579e+04 -1.35165922e+05 -9.47632526e+04 14 7.77619057e+03 6.85204546e+04 1.01471298e+05 | 7.77619057e+03 6.85204546e+04 1.01471298e+05 15 -3.03908812e+04 -1.80173756e+04 6.23400119e+04 | -3.03908812e+04 -1.80173756e+04 6.23400119e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Dy, PBC = TFT (Configuration in file "config-Dy-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 333389.16834325454 2^p V(r_1,...,r_N) = 333389.1683432536 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.33672523e+05 -8.39552939e+04 -1.54522055e+05 | -1.33672523e+05 -8.39552939e+04 -1.54522055e+05 1 1.24446886e+05 9.50858125e+04 -1.29569895e+05 | 1.24446886e+05 9.50858125e+04 -1.29569895e+05 2 1.87498803e+05 -1.00350959e+05 1.17639286e+05 | 1.87498803e+05 -1.00350959e+05 1.17639286e+05 3 -1.78273166e+05 8.92204403e+04 1.66452665e+05 | -1.78273166e+05 8.92204403e+04 1.66452665e+05 4 -1.33672523e+05 -8.39552939e+04 -1.54522055e+05 | -1.33672523e+05 -8.39552939e+04 -1.54522055e+05 5 1.24446886e+05 9.50858125e+04 -1.29569895e+05 | 1.24446886e+05 9.50858125e+04 -1.29569895e+05 6 1.87498803e+05 -1.00350959e+05 1.17639286e+05 | 1.87498803e+05 -1.00350959e+05 1.17639286e+05 7 -1.78273166e+05 8.92204403e+04 1.66452665e+05 | -1.78273166e+05 8.92204403e+04 1.66452665e+05 8 -1.33672523e+05 -8.39552939e+04 -1.54522055e+05 | -1.33672523e+05 -8.39552939e+04 -1.54522055e+05 9 1.24446886e+05 9.50858125e+04 -1.29569895e+05 | 1.24446886e+05 9.50858125e+04 -1.29569895e+05 10 1.87498803e+05 -1.00350959e+05 1.17639286e+05 | 1.87498803e+05 -1.00350959e+05 1.17639286e+05 11 -1.78273166e+05 8.92204403e+04 1.66452665e+05 | -1.78273166e+05 8.92204403e+04 1.66452665e+05 12 -1.33672523e+05 -8.39552939e+04 -1.54522055e+05 | -1.33672523e+05 -8.39552939e+04 -1.54522055e+05 13 1.24446886e+05 9.50858125e+04 -1.29569895e+05 | 1.24446886e+05 9.50858125e+04 -1.29569895e+05 14 1.87498803e+05 -1.00350959e+05 1.17639286e+05 | 1.87498803e+05 -1.00350959e+05 1.17639286e+05 15 -1.78273166e+05 8.92204403e+04 1.66452665e+05 | -1.78273166e+05 8.92204403e+04 1.66452665e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Dy, PBC = TFF (Configuration in file "config-Dy-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 99547.94838184305 2^p V(r_1,...,r_N) = 99547.9483818431 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.74241947e+04 -6.35309047e+04 -1.12058872e+05 | 3.74241947e+04 -6.35309047e+04 -1.12058872e+05 1 3.40198823e+04 5.64312991e+04 -7.66810046e+04 | 3.40198823e+04 5.64312991e+04 -7.66810046e+04 2 -2.98721095e+04 -6.29896047e+04 7.97147315e+04 | -2.98721095e+04 -6.29896047e+04 7.97147315e+04 3 -4.15719676e+04 7.00892103e+04 1.09025145e+05 | -4.15719676e+04 7.00892103e+04 1.09025145e+05 4 3.74241947e+04 -6.35309047e+04 -1.12058872e+05 | 3.74241947e+04 -6.35309047e+04 -1.12058872e+05 5 3.40198823e+04 5.64312991e+04 -7.66810046e+04 | 3.40198823e+04 5.64312991e+04 -7.66810046e+04 6 -2.98721095e+04 -6.29896047e+04 7.97147315e+04 | -2.98721095e+04 -6.29896047e+04 7.97147315e+04 7 -4.15719676e+04 7.00892103e+04 1.09025145e+05 | -4.15719676e+04 7.00892103e+04 1.09025145e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Dy, PBC = FTT (Configuration in file "config-Dy-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 404787.95497817657 2^p V(r_1,...,r_N) = 404787.9549781794 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.33068971e+04 3.38729847e+04 -3.90197172e+04 | -4.33068971e+04 3.38729847e+04 -3.90197172e+04 1 6.57313754e+04 -2.42064026e+04 -6.38702310e+04 | 6.57313754e+04 -2.42064026e+04 -6.38702310e+04 2 3.90590945e+05 4.02655346e+05 2.07760664e+04 | 3.90590945e+05 4.02655346e+05 2.07760664e+04 3 -4.13015424e+05 -4.12321928e+05 8.21138818e+04 | -4.13015424e+05 -4.12321928e+05 8.21138818e+04 4 -4.33068971e+04 3.38729847e+04 -3.90197172e+04 | -4.33068971e+04 3.38729847e+04 -3.90197172e+04 5 6.57313754e+04 -2.42064026e+04 -6.38702310e+04 | 6.57313754e+04 -2.42064026e+04 -6.38702310e+04 6 3.90590945e+05 4.02655346e+05 2.07760664e+04 | 3.90590945e+05 4.02655346e+05 2.07760664e+04 7 -4.13015424e+05 -4.12321928e+05 8.21138818e+04 | -4.13015424e+05 -4.12321928e+05 8.21138818e+04 8 -4.33068971e+04 3.38729847e+04 -3.90197172e+04 | -4.33068971e+04 3.38729847e+04 -3.90197172e+04 9 6.57313754e+04 -2.42064026e+04 -6.38702310e+04 | 6.57313754e+04 -2.42064026e+04 -6.38702310e+04 10 3.90590945e+05 4.02655346e+05 2.07760664e+04 | 3.90590945e+05 4.02655346e+05 2.07760664e+04 11 -4.13015424e+05 -4.12321928e+05 8.21138818e+04 | -4.13015424e+05 -4.12321928e+05 8.21138818e+04 12 -4.33068971e+04 3.38729847e+04 -3.90197172e+04 | -4.33068971e+04 3.38729847e+04 -3.90197172e+04 13 6.57313754e+04 -2.42064026e+04 -6.38702310e+04 | 6.57313754e+04 -2.42064026e+04 -6.38702310e+04 14 3.90590945e+05 4.02655346e+05 2.07760664e+04 | 3.90590945e+05 4.02655346e+05 2.07760664e+04 15 -4.13015424e+05 -4.12321928e+05 8.21138818e+04 | -4.13015424e+05 -4.12321928e+05 8.21138818e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Dy, PBC = FTF (Configuration in file "config-Dy-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 20089.695322342723 2^p V(r_1,...,r_N) = 20089.6953223427 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.14055799e+03 -1.00842508e+04 -1.83312203e+04 | -7.14055799e+03 -1.00842508e+04 -1.83312203e+04 1 7.82037907e+03 4.87816652e+03 -1.27185019e+04 | 7.82037907e+03 4.87816652e+03 -1.27185019e+04 2 1.03901282e+04 -9.33753715e+03 9.92797135e+03 | 1.03901282e+04 -9.33753715e+03 9.92797135e+03 3 -1.10699492e+04 1.45436215e+04 2.11217508e+04 | -1.10699492e+04 1.45436215e+04 2.11217508e+04 4 -7.14055799e+03 -1.00842508e+04 -1.83312203e+04 | -7.14055799e+03 -1.00842508e+04 -1.83312203e+04 5 7.82037907e+03 4.87816652e+03 -1.27185019e+04 | 7.82037907e+03 4.87816652e+03 -1.27185019e+04 6 1.03901282e+04 -9.33753715e+03 9.92797135e+03 | 1.03901282e+04 -9.33753715e+03 9.92797135e+03 7 -1.10699492e+04 1.45436215e+04 2.11217508e+04 | -1.10699492e+04 1.45436215e+04 2.11217508e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Dy, PBC = FFT (Configuration in file "config-Dy-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 69529.43034463373 2^p V(r_1,...,r_N) = 69529.43034463367 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.13563489e+04 -3.56660567e+04 -4.78268996e+04 | -6.13563489e+04 -3.56660567e+04 -4.78268996e+04 1 3.28021860e+04 5.38525903e+04 -3.75496066e+04 | 3.28021860e+04 5.38525903e+04 -3.75496066e+04 2 7.57557820e+04 -6.26622808e+04 6.16574384e+04 | 7.57557820e+04 -6.26622808e+04 6.16574384e+04 3 -4.72016191e+04 4.44757472e+04 2.37190679e+04 | -4.72016191e+04 4.44757472e+04 2.37190679e+04 4 -6.13563489e+04 -3.56660567e+04 -4.78268996e+04 | -6.13563489e+04 -3.56660567e+04 -4.78268996e+04 5 3.28021860e+04 5.38525903e+04 -3.75496066e+04 | 3.28021860e+04 5.38525903e+04 -3.75496066e+04 6 7.57557820e+04 -6.26622808e+04 6.16574384e+04 | 7.57557820e+04 -6.26622808e+04 6.16574384e+04 7 -4.72016191e+04 4.44757472e+04 2.37190679e+04 | -4.72016191e+04 4.44757472e+04 2.37190679e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Er, PBC = TTT (Configuration in file "config-Er-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 527430.0507252127 2^p V(r_1,...,r_N) = 527430.0507251736 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.12238020e+03 7.31340804e+04 7.55146641e+04 | -2.12238020e+03 7.31340804e+04 7.55146641e+04 1 -1.28058268e+05 -3.68213174e+04 1.52244384e+05 | -1.28058268e+05 -3.68213174e+04 1.52244384e+05 2 -2.14957249e+04 5.98042744e+04 -4.79624705e+04 | -2.14957249e+04 5.98042744e+04 -4.79624705e+04 3 1.51676374e+05 -9.61170374e+04 -1.79796577e+05 | 1.51676374e+05 -9.61170374e+04 -1.79796577e+05 4 -2.12238020e+03 7.31340804e+04 7.55146641e+04 | -2.12238020e+03 7.31340804e+04 7.55146641e+04 5 -1.28058268e+05 -3.68213174e+04 1.52244384e+05 | -1.28058268e+05 -3.68213174e+04 1.52244384e+05 6 -2.14957249e+04 5.98042744e+04 -4.79624705e+04 | -2.14957249e+04 5.98042744e+04 -4.79624705e+04 7 1.51676374e+05 -9.61170374e+04 -1.79796577e+05 | 1.51676374e+05 -9.61170374e+04 -1.79796577e+05 8 -2.12238020e+03 7.31340804e+04 7.55146641e+04 | -2.12238020e+03 7.31340804e+04 7.55146641e+04 9 -1.28058268e+05 -3.68213174e+04 1.52244384e+05 | -1.28058268e+05 -3.68213174e+04 1.52244384e+05 10 -2.14957249e+04 5.98042744e+04 -4.79624705e+04 | -2.14957249e+04 5.98042744e+04 -4.79624705e+04 11 1.51676374e+05 -9.61170374e+04 -1.79796577e+05 | 1.51676374e+05 -9.61170374e+04 -1.79796577e+05 12 -2.12238020e+03 7.31340804e+04 7.55146641e+04 | -2.12238020e+03 7.31340804e+04 7.55146641e+04 13 -1.28058268e+05 -3.68213174e+04 1.52244384e+05 | -1.28058268e+05 -3.68213174e+04 1.52244384e+05 14 -2.14957249e+04 5.98042744e+04 -4.79624705e+04 | -2.14957249e+04 5.98042744e+04 -4.79624705e+04 15 1.51676374e+05 -9.61170374e+04 -1.79796577e+05 | 1.51676374e+05 -9.61170374e+04 -1.79796577e+05 16 -2.12238020e+03 7.31340804e+04 7.55146641e+04 | -2.12238020e+03 7.31340804e+04 7.55146641e+04 17 -1.28058268e+05 -3.68213174e+04 1.52244384e+05 | -1.28058268e+05 -3.68213174e+04 1.52244384e+05 18 -2.14957249e+04 5.98042744e+04 -4.79624705e+04 | -2.14957249e+04 5.98042744e+04 -4.79624705e+04 19 1.51676374e+05 -9.61170374e+04 -1.79796577e+05 | 1.51676374e+05 -9.61170374e+04 -1.79796577e+05 20 -2.12238020e+03 7.31340804e+04 7.55146641e+04 | -2.12238020e+03 7.31340804e+04 7.55146641e+04 21 -1.28058268e+05 -3.68213174e+04 1.52244384e+05 | -1.28058268e+05 -3.68213174e+04 1.52244384e+05 22 -2.14957249e+04 5.98042744e+04 -4.79624705e+04 | -2.14957249e+04 5.98042744e+04 -4.79624705e+04 23 1.51676374e+05 -9.61170374e+04 -1.79796577e+05 | 1.51676374e+05 -9.61170374e+04 -1.79796577e+05 24 -2.12238020e+03 7.31340804e+04 7.55146641e+04 | -2.12238020e+03 7.31340804e+04 7.55146641e+04 25 -1.28058268e+05 -3.68213174e+04 1.52244384e+05 | -1.28058268e+05 -3.68213174e+04 1.52244384e+05 26 -2.14957249e+04 5.98042744e+04 -4.79624705e+04 | -2.14957249e+04 5.98042744e+04 -4.79624705e+04 27 1.51676374e+05 -9.61170374e+04 -1.79796577e+05 | 1.51676374e+05 -9.61170374e+04 -1.79796577e+05 28 -2.12238020e+03 7.31340804e+04 7.55146641e+04 | -2.12238020e+03 7.31340804e+04 7.55146641e+04 29 -1.28058268e+05 -3.68213174e+04 1.52244384e+05 | -1.28058268e+05 -3.68213174e+04 1.52244384e+05 30 -2.14957249e+04 5.98042744e+04 -4.79624705e+04 | -2.14957249e+04 5.98042744e+04 -4.79624705e+04 31 1.51676374e+05 -9.61170374e+04 -1.79796577e+05 | 1.51676374e+05 -9.61170374e+04 -1.79796577e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Er, PBC = TTF (Configuration in file "config-Er-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 113287.80923494903 2^p V(r_1,...,r_N) = 113287.80923494927 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.76613376e+04 -6.60350421e+04 -2.55577021e+04 | -5.76613376e+04 -6.60350421e+04 -2.55577021e+04 1 5.03833342e+04 6.15985995e+04 -2.32968309e+04 | 5.03833342e+04 6.15985995e+04 -2.32968309e+04 2 -4.40214445e+03 -1.50608632e+04 2.22756436e+04 | -4.40214445e+03 -1.50608632e+04 2.22756436e+04 3 1.16801478e+04 1.94973058e+04 2.65788894e+04 | 1.16801478e+04 1.94973058e+04 2.65788894e+04 4 -5.76613376e+04 -6.60350421e+04 -2.55577021e+04 | -5.76613376e+04 -6.60350421e+04 -2.55577021e+04 5 5.03833342e+04 6.15985995e+04 -2.32968309e+04 | 5.03833342e+04 6.15985995e+04 -2.32968309e+04 6 -4.40214445e+03 -1.50608632e+04 2.22756436e+04 | -4.40214445e+03 -1.50608632e+04 2.22756436e+04 7 1.16801478e+04 1.94973058e+04 2.65788894e+04 | 1.16801478e+04 1.94973058e+04 2.65788894e+04 8 -5.76613376e+04 -6.60350421e+04 -2.55577021e+04 | -5.76613376e+04 -6.60350421e+04 -2.55577021e+04 9 5.03833342e+04 6.15985995e+04 -2.32968309e+04 | 5.03833342e+04 6.15985995e+04 -2.32968309e+04 10 -4.40214445e+03 -1.50608632e+04 2.22756436e+04 | -4.40214445e+03 -1.50608632e+04 2.22756436e+04 11 1.16801478e+04 1.94973058e+04 2.65788894e+04 | 1.16801478e+04 1.94973058e+04 2.65788894e+04 12 -5.76613376e+04 -6.60350421e+04 -2.55577021e+04 | -5.76613376e+04 -6.60350421e+04 -2.55577021e+04 13 5.03833342e+04 6.15985995e+04 -2.32968309e+04 | 5.03833342e+04 6.15985995e+04 -2.32968309e+04 14 -4.40214445e+03 -1.50608632e+04 2.22756436e+04 | -4.40214445e+03 -1.50608632e+04 2.22756436e+04 15 1.16801478e+04 1.94973058e+04 2.65788894e+04 | 1.16801478e+04 1.94973058e+04 2.65788894e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Er, PBC = TFT (Configuration in file "config-Er-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 106532.050519604 2^p V(r_1,...,r_N) = 106532.05051960399 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.05325975e+03 -3.01825296e+04 4.04784533e+03 | -3.05325975e+03 -3.01825296e+04 4.04784533e+03 1 2.66083478e+04 3.24832619e+04 -3.48400984e+04 | 2.66083478e+04 3.24832619e+04 -3.48400984e+04 2 1.76699414e+04 -4.30615252e+04 1.33973048e+04 | 1.76699414e+04 -4.30615252e+04 1.33973048e+04 3 -4.12250295e+04 4.07607930e+04 1.73949483e+04 | -4.12250295e+04 4.07607930e+04 1.73949483e+04 4 -3.05325975e+03 -3.01825296e+04 4.04784533e+03 | -3.05325975e+03 -3.01825296e+04 4.04784533e+03 5 2.66083478e+04 3.24832619e+04 -3.48400984e+04 | 2.66083478e+04 3.24832619e+04 -3.48400984e+04 6 1.76699414e+04 -4.30615252e+04 1.33973048e+04 | 1.76699414e+04 -4.30615252e+04 1.33973048e+04 7 -4.12250295e+04 4.07607930e+04 1.73949483e+04 | -4.12250295e+04 4.07607930e+04 1.73949483e+04 8 -3.05325975e+03 -3.01825296e+04 4.04784533e+03 | -3.05325975e+03 -3.01825296e+04 4.04784533e+03 9 2.66083478e+04 3.24832619e+04 -3.48400984e+04 | 2.66083478e+04 3.24832619e+04 -3.48400984e+04 10 1.76699414e+04 -4.30615252e+04 1.33973048e+04 | 1.76699414e+04 -4.30615252e+04 1.33973048e+04 11 -4.12250295e+04 4.07607930e+04 1.73949483e+04 | -4.12250295e+04 4.07607930e+04 1.73949483e+04 12 -3.05325975e+03 -3.01825296e+04 4.04784533e+03 | -3.05325975e+03 -3.01825296e+04 4.04784533e+03 13 2.66083478e+04 3.24832619e+04 -3.48400984e+04 | 2.66083478e+04 3.24832619e+04 -3.48400984e+04 14 1.76699414e+04 -4.30615252e+04 1.33973048e+04 | 1.76699414e+04 -4.30615252e+04 1.33973048e+04 15 -4.12250295e+04 4.07607930e+04 1.73949483e+04 | -4.12250295e+04 4.07607930e+04 1.73949483e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Er, PBC = TFF (Configuration in file "config-Er-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 159572.04952702977 2^p V(r_1,...,r_N) = 159572.0495270299 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.32333264e+05 -2.48980024e+05 -6.09041800e+04 | -2.32333264e+05 -2.48980024e+05 -6.09041800e+04 1 2.67862335e+05 2.52368164e+05 -7.25676615e+04 | 2.67862335e+05 2.52368164e+05 -7.25676615e+04 2 7.42937023e+04 -1.00601035e+05 8.15284264e+04 | 7.42937023e+04 -1.00601035e+05 8.15284264e+04 3 -1.09822773e+05 9.72128951e+04 5.19434151e+04 | -1.09822773e+05 9.72128951e+04 5.19434151e+04 4 -2.32333264e+05 -2.48980024e+05 -6.09041800e+04 | -2.32333264e+05 -2.48980024e+05 -6.09041800e+04 5 2.67862335e+05 2.52368164e+05 -7.25676615e+04 | 2.67862335e+05 2.52368164e+05 -7.25676615e+04 6 7.42937023e+04 -1.00601035e+05 8.15284264e+04 | 7.42937023e+04 -1.00601035e+05 8.15284264e+04 7 -1.09822773e+05 9.72128951e+04 5.19434151e+04 | -1.09822773e+05 9.72128951e+04 5.19434151e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Er, PBC = FTT (Configuration in file "config-Er-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 57626.95556273842 2^p V(r_1,...,r_N) = 57626.955562739044 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.72137220e+04 6.85662726e+03 2.43147775e+04 | -2.72137220e+04 6.85662726e+03 2.43147775e+04 1 8.74189607e+03 -3.81224011e+03 4.32163909e+03 | 8.74189607e+03 -3.81224011e+03 4.32163909e+03 2 2.85336837e+04 4.73197655e+03 -2.26649713e+04 | 2.85336837e+04 4.73197655e+03 -2.26649713e+04 3 -1.00618577e+04 -7.77636369e+03 -5.97144535e+03 | -1.00618577e+04 -7.77636369e+03 -5.97144535e+03 4 -2.72137220e+04 6.85662726e+03 2.43147775e+04 | -2.72137220e+04 6.85662726e+03 2.43147775e+04 5 8.74189607e+03 -3.81224011e+03 4.32163909e+03 | 8.74189607e+03 -3.81224011e+03 4.32163909e+03 6 2.85336837e+04 4.73197655e+03 -2.26649713e+04 | 2.85336837e+04 4.73197655e+03 -2.26649713e+04 7 -1.00618577e+04 -7.77636369e+03 -5.97144535e+03 | -1.00618577e+04 -7.77636369e+03 -5.97144535e+03 8 -2.72137220e+04 6.85662726e+03 2.43147775e+04 | -2.72137220e+04 6.85662726e+03 2.43147775e+04 9 8.74189607e+03 -3.81224011e+03 4.32163909e+03 | 8.74189607e+03 -3.81224011e+03 4.32163909e+03 10 2.85336837e+04 4.73197655e+03 -2.26649713e+04 | 2.85336837e+04 4.73197655e+03 -2.26649713e+04 11 -1.00618577e+04 -7.77636369e+03 -5.97144535e+03 | -1.00618577e+04 -7.77636369e+03 -5.97144535e+03 12 -2.72137220e+04 6.85662726e+03 2.43147775e+04 | -2.72137220e+04 6.85662726e+03 2.43147775e+04 13 8.74189607e+03 -3.81224011e+03 4.32163909e+03 | 8.74189607e+03 -3.81224011e+03 4.32163909e+03 14 2.85336837e+04 4.73197655e+03 -2.26649713e+04 | 2.85336837e+04 4.73197655e+03 -2.26649713e+04 15 -1.00618577e+04 -7.77636369e+03 -5.97144535e+03 | -1.00618577e+04 -7.77636369e+03 -5.97144535e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Er, PBC = FTF (Configuration in file "config-Er-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 33879.29634302167 2^p V(r_1,...,r_N) = 33879.29634302166 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.66849017e+04 -2.57668557e+04 -1.13992230e+04 | -3.66849017e+04 -2.57668557e+04 -1.13992230e+04 1 3.64760228e+04 2.60258710e+04 -5.05538396e+03 | 3.64760228e+04 2.60258710e+04 -5.05538396e+03 2 3.56142460e+04 2.55914098e+04 1.28708965e+04 | 3.56142460e+04 2.55914098e+04 1.28708965e+04 3 -3.54053671e+04 -2.58504250e+04 3.58371042e+03 | -3.54053671e+04 -2.58504250e+04 3.58371042e+03 4 -3.66849017e+04 -2.57668557e+04 -1.13992230e+04 | -3.66849017e+04 -2.57668557e+04 -1.13992230e+04 5 3.64760228e+04 2.60258710e+04 -5.05538396e+03 | 3.64760228e+04 2.60258710e+04 -5.05538396e+03 6 3.56142460e+04 2.55914098e+04 1.28708965e+04 | 3.56142460e+04 2.55914098e+04 1.28708965e+04 7 -3.54053671e+04 -2.58504250e+04 3.58371042e+03 | -3.54053671e+04 -2.58504250e+04 3.58371042e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Er, PBC = FFT (Configuration in file "config-Er-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 46800.35348515941 2^p V(r_1,...,r_N) = 46800.35348515946 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.07465488e+03 -5.74784709e+04 4.28411128e+04 | -7.07465488e+03 -5.74784709e+04 4.28411128e+04 1 8.52847163e+03 5.17432762e+04 -3.99476310e+04 | 8.52847163e+03 5.17432762e+04 -3.99476310e+04 2 7.93746744e+03 -5.04972704e+04 4.14291473e+04 | 7.93746744e+03 -5.04972704e+04 4.14291473e+04 3 -9.39128419e+03 5.62324652e+04 -4.43226292e+04 | -9.39128419e+03 5.62324652e+04 -4.43226292e+04 4 -7.07465488e+03 -5.74784709e+04 4.28411128e+04 | -7.07465488e+03 -5.74784709e+04 4.28411128e+04 5 8.52847163e+03 5.17432762e+04 -3.99476310e+04 | 8.52847163e+03 5.17432762e+04 -3.99476310e+04 6 7.93746744e+03 -5.04972704e+04 4.14291473e+04 | 7.93746744e+03 -5.04972704e+04 4.14291473e+04 7 -9.39128419e+03 5.62324652e+04 -4.43226292e+04 | -9.39128419e+03 5.62324652e+04 -4.43226292e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Es, PBC = TTT (Configuration in file "config-Es-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 87825.85632030854 2^p V(r_1,...,r_N) = 87825.85632030362 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.42083789e+04 -8.66796111e+03 3.60103740e+04 | 2.42083789e+04 -8.66796111e+03 3.60103740e+04 1 -1.28342106e+03 4.26196410e+03 -8.26676174e+02 | -1.28342106e+03 4.26196410e+03 -8.26676174e+02 2 -3.15364273e+04 -8.34491575e+03 -2.87882254e+04 | -3.15364273e+04 -8.34491575e+03 -2.87882254e+04 3 8.61146943e+03 1.27509128e+04 -6.39547248e+03 | 8.61146943e+03 1.27509128e+04 -6.39547248e+03 4 2.42083789e+04 -8.66796111e+03 3.60103740e+04 | 2.42083789e+04 -8.66796111e+03 3.60103740e+04 5 -1.28342106e+03 4.26196410e+03 -8.26676174e+02 | -1.28342106e+03 4.26196410e+03 -8.26676174e+02 6 -3.15364273e+04 -8.34491575e+03 -2.87882254e+04 | -3.15364273e+04 -8.34491575e+03 -2.87882254e+04 7 8.61146943e+03 1.27509128e+04 -6.39547248e+03 | 8.61146943e+03 1.27509128e+04 -6.39547248e+03 8 2.42083789e+04 -8.66796111e+03 3.60103740e+04 | 2.42083789e+04 -8.66796111e+03 3.60103740e+04 9 -1.28342106e+03 4.26196410e+03 -8.26676174e+02 | -1.28342106e+03 4.26196410e+03 -8.26676174e+02 10 -3.15364273e+04 -8.34491575e+03 -2.87882254e+04 | -3.15364273e+04 -8.34491575e+03 -2.87882254e+04 11 8.61146943e+03 1.27509128e+04 -6.39547248e+03 | 8.61146943e+03 1.27509128e+04 -6.39547248e+03 12 2.42083789e+04 -8.66796111e+03 3.60103740e+04 | 2.42083789e+04 -8.66796111e+03 3.60103740e+04 13 -1.28342106e+03 4.26196410e+03 -8.26676174e+02 | -1.28342106e+03 4.26196410e+03 -8.26676174e+02 14 -3.15364273e+04 -8.34491575e+03 -2.87882254e+04 | -3.15364273e+04 -8.34491575e+03 -2.87882254e+04 15 8.61146943e+03 1.27509128e+04 -6.39547248e+03 | 8.61146943e+03 1.27509128e+04 -6.39547248e+03 16 2.42083789e+04 -8.66796111e+03 3.60103740e+04 | 2.42083789e+04 -8.66796111e+03 3.60103740e+04 17 -1.28342106e+03 4.26196410e+03 -8.26676174e+02 | -1.28342106e+03 4.26196410e+03 -8.26676174e+02 18 -3.15364273e+04 -8.34491575e+03 -2.87882254e+04 | -3.15364273e+04 -8.34491575e+03 -2.87882254e+04 19 8.61146943e+03 1.27509128e+04 -6.39547248e+03 | 8.61146943e+03 1.27509128e+04 -6.39547248e+03 20 2.42083789e+04 -8.66796111e+03 3.60103740e+04 | 2.42083789e+04 -8.66796111e+03 3.60103740e+04 21 -1.28342106e+03 4.26196410e+03 -8.26676174e+02 | -1.28342106e+03 4.26196410e+03 -8.26676174e+02 22 -3.15364273e+04 -8.34491575e+03 -2.87882254e+04 | -3.15364273e+04 -8.34491575e+03 -2.87882254e+04 23 8.61146943e+03 1.27509128e+04 -6.39547248e+03 | 8.61146943e+03 1.27509128e+04 -6.39547248e+03 24 2.42083789e+04 -8.66796111e+03 3.60103740e+04 | 2.42083789e+04 -8.66796111e+03 3.60103740e+04 25 -1.28342106e+03 4.26196410e+03 -8.26676174e+02 | -1.28342106e+03 4.26196410e+03 -8.26676174e+02 26 -3.15364273e+04 -8.34491575e+03 -2.87882254e+04 | -3.15364273e+04 -8.34491575e+03 -2.87882254e+04 27 8.61146943e+03 1.27509128e+04 -6.39547248e+03 | 8.61146943e+03 1.27509128e+04 -6.39547248e+03 28 2.42083789e+04 -8.66796111e+03 3.60103740e+04 | 2.42083789e+04 -8.66796111e+03 3.60103740e+04 29 -1.28342106e+03 4.26196410e+03 -8.26676174e+02 | -1.28342106e+03 4.26196410e+03 -8.26676174e+02 30 -3.15364273e+04 -8.34491575e+03 -2.87882254e+04 | -3.15364273e+04 -8.34491575e+03 -2.87882254e+04 31 8.61146943e+03 1.27509128e+04 -6.39547248e+03 | 8.61146943e+03 1.27509128e+04 -6.39547248e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Es, PBC = TTF (Configuration in file "config-Es-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 12415.318978297068 2^p V(r_1,...,r_N) = 12415.318978297033 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.90773269e+03 3.97766659e+03 -5.13335159e+03 | 1.90773269e+03 3.97766659e+03 -5.13335159e+03 1 -2.01381330e+03 -1.34578757e+03 -1.48252033e+03 | -2.01381330e+03 -1.34578757e+03 -1.48252033e+03 2 -2.10997050e+03 4.61563048e+03 1.79236249e+03 | -2.10997050e+03 4.61563048e+03 1.79236249e+03 3 2.21605111e+03 -7.24750951e+03 4.82350942e+03 | 2.21605111e+03 -7.24750951e+03 4.82350942e+03 4 1.90773269e+03 3.97766659e+03 -5.13335159e+03 | 1.90773269e+03 3.97766659e+03 -5.13335159e+03 5 -2.01381330e+03 -1.34578757e+03 -1.48252033e+03 | -2.01381330e+03 -1.34578757e+03 -1.48252033e+03 6 -2.10997050e+03 4.61563048e+03 1.79236249e+03 | -2.10997050e+03 4.61563048e+03 1.79236249e+03 7 2.21605111e+03 -7.24750951e+03 4.82350942e+03 | 2.21605111e+03 -7.24750951e+03 4.82350942e+03 8 1.90773269e+03 3.97766659e+03 -5.13335159e+03 | 1.90773269e+03 3.97766659e+03 -5.13335159e+03 9 -2.01381330e+03 -1.34578757e+03 -1.48252033e+03 | -2.01381330e+03 -1.34578757e+03 -1.48252033e+03 10 -2.10997050e+03 4.61563048e+03 1.79236249e+03 | -2.10997050e+03 4.61563048e+03 1.79236249e+03 11 2.21605111e+03 -7.24750951e+03 4.82350942e+03 | 2.21605111e+03 -7.24750951e+03 4.82350942e+03 12 1.90773269e+03 3.97766659e+03 -5.13335159e+03 | 1.90773269e+03 3.97766659e+03 -5.13335159e+03 13 -2.01381330e+03 -1.34578757e+03 -1.48252033e+03 | -2.01381330e+03 -1.34578757e+03 -1.48252033e+03 14 -2.10997050e+03 4.61563048e+03 1.79236249e+03 | -2.10997050e+03 4.61563048e+03 1.79236249e+03 15 2.21605111e+03 -7.24750951e+03 4.82350942e+03 | 2.21605111e+03 -7.24750951e+03 4.82350942e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Es, PBC = TFT (Configuration in file "config-Es-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 45529.97431179363 2^p V(r_1,...,r_N) = 45529.97431179345 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.53800654e+03 -1.43254112e+04 -4.34929800e+03 | -8.53800654e+03 -1.43254112e+04 -4.34929800e+03 1 1.21130794e+04 3.45351687e+04 3.17860989e+04 | 1.21130794e+04 3.45351687e+04 3.17860989e+04 2 2.60967803e+03 -3.35773370e+04 -3.25398775e+04 | 2.60967803e+03 -3.35773370e+04 -3.25398775e+04 3 -6.18475088e+03 1.33675796e+04 5.10307659e+03 | -6.18475088e+03 1.33675796e+04 5.10307659e+03 4 -8.53800654e+03 -1.43254112e+04 -4.34929800e+03 | -8.53800654e+03 -1.43254112e+04 -4.34929800e+03 5 1.21130794e+04 3.45351687e+04 3.17860989e+04 | 1.21130794e+04 3.45351687e+04 3.17860989e+04 6 2.60967803e+03 -3.35773370e+04 -3.25398775e+04 | 2.60967803e+03 -3.35773370e+04 -3.25398775e+04 7 -6.18475088e+03 1.33675796e+04 5.10307659e+03 | -6.18475088e+03 1.33675796e+04 5.10307659e+03 8 -8.53800654e+03 -1.43254112e+04 -4.34929800e+03 | -8.53800654e+03 -1.43254112e+04 -4.34929800e+03 9 1.21130794e+04 3.45351687e+04 3.17860989e+04 | 1.21130794e+04 3.45351687e+04 3.17860989e+04 10 2.60967803e+03 -3.35773370e+04 -3.25398775e+04 | 2.60967803e+03 -3.35773370e+04 -3.25398775e+04 11 -6.18475088e+03 1.33675796e+04 5.10307659e+03 | -6.18475088e+03 1.33675796e+04 5.10307659e+03 12 -8.53800654e+03 -1.43254112e+04 -4.34929800e+03 | -8.53800654e+03 -1.43254112e+04 -4.34929800e+03 13 1.21130794e+04 3.45351687e+04 3.17860989e+04 | 1.21130794e+04 3.45351687e+04 3.17860989e+04 14 2.60967803e+03 -3.35773370e+04 -3.25398775e+04 | 2.60967803e+03 -3.35773370e+04 -3.25398775e+04 15 -6.18475088e+03 1.33675796e+04 5.10307659e+03 | -6.18475088e+03 1.33675796e+04 5.10307659e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Es, PBC = TFF (Configuration in file "config-Es-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8373.322250497311 2^p V(r_1,...,r_N) = 8373.322250497307 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.85658990e+03 -8.95216524e+03 -4.82400876e+03 | -5.85658990e+03 -8.95216524e+03 -4.82400876e+03 1 7.92255109e+03 7.39016045e+03 -5.63908888e+03 | 7.92255109e+03 7.39016045e+03 -5.63908888e+03 2 3.29475802e+03 -4.72346056e+03 4.36848006e+03 | 3.29475802e+03 -4.72346056e+03 4.36848006e+03 3 -5.36071921e+03 6.28546535e+03 6.09461758e+03 | -5.36071921e+03 6.28546535e+03 6.09461758e+03 4 -5.85658990e+03 -8.95216524e+03 -4.82400876e+03 | -5.85658990e+03 -8.95216524e+03 -4.82400876e+03 5 7.92255109e+03 7.39016045e+03 -5.63908888e+03 | 7.92255109e+03 7.39016045e+03 -5.63908888e+03 6 3.29475802e+03 -4.72346056e+03 4.36848006e+03 | 3.29475802e+03 -4.72346056e+03 4.36848006e+03 7 -5.36071921e+03 6.28546535e+03 6.09461758e+03 | -5.36071921e+03 6.28546535e+03 6.09461758e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Es, PBC = FTT (Configuration in file "config-Es-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 11165.5186599729 2^p V(r_1,...,r_N) = 11165.5186599729 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.59251449e+03 -1.24948088e+03 -7.90391948e+02 | -3.59251449e+03 -1.24948088e+03 -7.90391948e+02 1 3.09235748e+03 -7.15003706e+02 6.04770274e+02 | 3.09235748e+03 -7.15003706e+02 6.04770274e+02 2 3.74961068e+03 -5.75429412e+02 -2.79764870e+03 | 3.74961068e+03 -5.75429412e+02 -2.79764870e+03 3 -3.24945367e+03 2.53991400e+03 2.98327037e+03 | -3.24945367e+03 2.53991400e+03 2.98327037e+03 4 -3.59251449e+03 -1.24948088e+03 -7.90391948e+02 | -3.59251449e+03 -1.24948088e+03 -7.90391948e+02 5 3.09235748e+03 -7.15003706e+02 6.04770274e+02 | 3.09235748e+03 -7.15003706e+02 6.04770274e+02 6 3.74961068e+03 -5.75429412e+02 -2.79764870e+03 | 3.74961068e+03 -5.75429412e+02 -2.79764870e+03 7 -3.24945367e+03 2.53991400e+03 2.98327037e+03 | -3.24945367e+03 2.53991400e+03 2.98327037e+03 8 -3.59251449e+03 -1.24948088e+03 -7.90391948e+02 | -3.59251449e+03 -1.24948088e+03 -7.90391948e+02 9 3.09235748e+03 -7.15003706e+02 6.04770274e+02 | 3.09235748e+03 -7.15003706e+02 6.04770274e+02 10 3.74961068e+03 -5.75429412e+02 -2.79764870e+03 | 3.74961068e+03 -5.75429412e+02 -2.79764870e+03 11 -3.24945367e+03 2.53991400e+03 2.98327037e+03 | -3.24945367e+03 2.53991400e+03 2.98327037e+03 12 -3.59251449e+03 -1.24948088e+03 -7.90391948e+02 | -3.59251449e+03 -1.24948088e+03 -7.90391948e+02 13 3.09235748e+03 -7.15003706e+02 6.04770274e+02 | 3.09235748e+03 -7.15003706e+02 6.04770274e+02 14 3.74961068e+03 -5.75429412e+02 -2.79764870e+03 | 3.74961068e+03 -5.75429412e+02 -2.79764870e+03 15 -3.24945367e+03 2.53991400e+03 2.98327037e+03 | -3.24945367e+03 2.53991400e+03 2.98327037e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Es, PBC = FTF (Configuration in file "config-Es-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 14479.642236817754 2^p V(r_1,...,r_N) = 14479.64223681776 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.52145536e+03 -5.44241133e+03 -9.69815266e+03 | -7.52145536e+03 -5.44241133e+03 -9.69815266e+03 1 1.51549365e+04 2.80264322e+03 -1.62570437e+04 | 1.51549365e+04 2.80264322e+03 -1.62570437e+04 2 1.00086586e+04 -5.87405879e+03 7.94436144e+03 | 1.00086586e+04 -5.87405879e+03 7.94436144e+03 3 -1.76421397e+04 8.51382690e+03 1.80108350e+04 | -1.76421397e+04 8.51382690e+03 1.80108350e+04 4 -7.52145536e+03 -5.44241133e+03 -9.69815266e+03 | -7.52145536e+03 -5.44241133e+03 -9.69815266e+03 5 1.51549365e+04 2.80264322e+03 -1.62570437e+04 | 1.51549365e+04 2.80264322e+03 -1.62570437e+04 6 1.00086586e+04 -5.87405879e+03 7.94436144e+03 | 1.00086586e+04 -5.87405879e+03 7.94436144e+03 7 -1.76421397e+04 8.51382690e+03 1.80108350e+04 | -1.76421397e+04 8.51382690e+03 1.80108350e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Es, PBC = FFT (Configuration in file "config-Es-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7664.825028223214 2^p V(r_1,...,r_N) = 7664.825028223212 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.02128201e+03 -5.27123961e+03 -4.15887573e+03 | -5.02128201e+03 -5.27123961e+03 -4.15887573e+03 1 6.05164050e+03 8.67287913e+03 -8.12408315e+03 | 6.05164050e+03 8.67287913e+03 -8.12408315e+03 2 1.41566746e+03 -8.33870018e+03 8.50094022e+03 | 1.41566746e+03 -8.33870018e+03 8.50094022e+03 3 -2.44602595e+03 4.93706066e+03 3.78201865e+03 | -2.44602595e+03 4.93706066e+03 3.78201865e+03 4 -5.02128201e+03 -5.27123961e+03 -4.15887573e+03 | -5.02128201e+03 -5.27123961e+03 -4.15887573e+03 5 6.05164050e+03 8.67287913e+03 -8.12408315e+03 | 6.05164050e+03 8.67287913e+03 -8.12408315e+03 6 1.41566746e+03 -8.33870018e+03 8.50094022e+03 | 1.41566746e+03 -8.33870018e+03 8.50094022e+03 7 -2.44602595e+03 4.93706066e+03 3.78201865e+03 | -2.44602595e+03 4.93706066e+03 3.78201865e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Eu, PBC = TTT (Configuration in file "config-Eu-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 470622.6414250253 2^p V(r_1,...,r_N) = 470622.64142496634 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.13682274e+05 -6.19699970e+04 1.43608526e+05 | -1.13682274e+05 -6.19699970e+04 1.43608526e+05 1 4.71356205e+04 8.65526411e+03 4.43009034e+04 | 4.71356205e+04 8.65526411e+03 4.43009034e+04 2 1.13729769e+05 -2.48510950e+04 -9.76015389e+04 | 1.13729769e+05 -2.48510950e+04 -9.76015389e+04 3 -4.71831151e+04 7.81658279e+04 -9.03078908e+04 | -4.71831151e+04 7.81658279e+04 -9.03078908e+04 4 -1.13682274e+05 -6.19699970e+04 1.43608526e+05 | -1.13682274e+05 -6.19699970e+04 1.43608526e+05 5 4.71356205e+04 8.65526411e+03 4.43009034e+04 | 4.71356205e+04 8.65526411e+03 4.43009034e+04 6 1.13729769e+05 -2.48510950e+04 -9.76015389e+04 | 1.13729769e+05 -2.48510950e+04 -9.76015389e+04 7 -4.71831151e+04 7.81658279e+04 -9.03078908e+04 | -4.71831151e+04 7.81658279e+04 -9.03078908e+04 8 -1.13682274e+05 -6.19699970e+04 1.43608526e+05 | -1.13682274e+05 -6.19699970e+04 1.43608526e+05 9 4.71356205e+04 8.65526411e+03 4.43009034e+04 | 4.71356205e+04 8.65526411e+03 4.43009034e+04 10 1.13729769e+05 -2.48510950e+04 -9.76015389e+04 | 1.13729769e+05 -2.48510950e+04 -9.76015389e+04 11 -4.71831151e+04 7.81658279e+04 -9.03078908e+04 | -4.71831151e+04 7.81658279e+04 -9.03078908e+04 12 -1.13682274e+05 -6.19699970e+04 1.43608526e+05 | -1.13682274e+05 -6.19699970e+04 1.43608526e+05 13 4.71356205e+04 8.65526411e+03 4.43009034e+04 | 4.71356205e+04 8.65526411e+03 4.43009034e+04 14 1.13729769e+05 -2.48510950e+04 -9.76015389e+04 | 1.13729769e+05 -2.48510950e+04 -9.76015389e+04 15 -4.71831151e+04 7.81658279e+04 -9.03078908e+04 | -4.71831151e+04 7.81658279e+04 -9.03078908e+04 16 -1.13682274e+05 -6.19699970e+04 1.43608526e+05 | -1.13682274e+05 -6.19699970e+04 1.43608526e+05 17 4.71356205e+04 8.65526411e+03 4.43009034e+04 | 4.71356205e+04 8.65526411e+03 4.43009034e+04 18 1.13729769e+05 -2.48510950e+04 -9.76015389e+04 | 1.13729769e+05 -2.48510950e+04 -9.76015389e+04 19 -4.71831151e+04 7.81658279e+04 -9.03078908e+04 | -4.71831151e+04 7.81658279e+04 -9.03078908e+04 20 -1.13682274e+05 -6.19699970e+04 1.43608526e+05 | -1.13682274e+05 -6.19699970e+04 1.43608526e+05 21 4.71356205e+04 8.65526411e+03 4.43009034e+04 | 4.71356205e+04 8.65526411e+03 4.43009034e+04 22 1.13729769e+05 -2.48510950e+04 -9.76015389e+04 | 1.13729769e+05 -2.48510950e+04 -9.76015389e+04 23 -4.71831151e+04 7.81658279e+04 -9.03078908e+04 | -4.71831151e+04 7.81658279e+04 -9.03078908e+04 24 -1.13682274e+05 -6.19699970e+04 1.43608526e+05 | -1.13682274e+05 -6.19699970e+04 1.43608526e+05 25 4.71356205e+04 8.65526411e+03 4.43009034e+04 | 4.71356205e+04 8.65526411e+03 4.43009034e+04 26 1.13729769e+05 -2.48510950e+04 -9.76015389e+04 | 1.13729769e+05 -2.48510950e+04 -9.76015389e+04 27 -4.71831151e+04 7.81658279e+04 -9.03078908e+04 | -4.71831151e+04 7.81658279e+04 -9.03078908e+04 28 -1.13682274e+05 -6.19699970e+04 1.43608526e+05 | -1.13682274e+05 -6.19699970e+04 1.43608526e+05 29 4.71356205e+04 8.65526411e+03 4.43009034e+04 | 4.71356205e+04 8.65526411e+03 4.43009034e+04 30 1.13729769e+05 -2.48510950e+04 -9.76015389e+04 | 1.13729769e+05 -2.48510950e+04 -9.76015389e+04 31 -4.71831151e+04 7.81658279e+04 -9.03078908e+04 | -4.71831151e+04 7.81658279e+04 -9.03078908e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Eu, PBC = TTF (Configuration in file "config-Eu-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 444075.36068408843 2^p V(r_1,...,r_N) = 444075.3606840839 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.60081668e+04 -2.47405697e+05 -2.34912536e+05 | 5.60081668e+04 -2.47405697e+05 -2.34912536e+05 1 -6.86237797e+04 2.37800221e+05 -2.37008394e+05 | -6.86237797e+04 2.37800221e+05 -2.37008394e+05 2 -1.93240000e+04 -2.05021562e+05 2.18801799e+05 | -1.93240000e+04 -2.05021562e+05 2.18801799e+05 3 3.19396128e+04 2.14627038e+05 2.53119130e+05 | 3.19396128e+04 2.14627038e+05 2.53119130e+05 4 5.60081668e+04 -2.47405697e+05 -2.34912536e+05 | 5.60081668e+04 -2.47405697e+05 -2.34912536e+05 5 -6.86237797e+04 2.37800221e+05 -2.37008394e+05 | -6.86237797e+04 2.37800221e+05 -2.37008394e+05 6 -1.93240000e+04 -2.05021562e+05 2.18801799e+05 | -1.93240000e+04 -2.05021562e+05 2.18801799e+05 7 3.19396128e+04 2.14627038e+05 2.53119130e+05 | 3.19396128e+04 2.14627038e+05 2.53119130e+05 8 5.60081668e+04 -2.47405697e+05 -2.34912536e+05 | 5.60081668e+04 -2.47405697e+05 -2.34912536e+05 9 -6.86237797e+04 2.37800221e+05 -2.37008394e+05 | -6.86237797e+04 2.37800221e+05 -2.37008394e+05 10 -1.93240000e+04 -2.05021562e+05 2.18801799e+05 | -1.93240000e+04 -2.05021562e+05 2.18801799e+05 11 3.19396128e+04 2.14627038e+05 2.53119130e+05 | 3.19396128e+04 2.14627038e+05 2.53119130e+05 12 5.60081668e+04 -2.47405697e+05 -2.34912536e+05 | 5.60081668e+04 -2.47405697e+05 -2.34912536e+05 13 -6.86237797e+04 2.37800221e+05 -2.37008394e+05 | -6.86237797e+04 2.37800221e+05 -2.37008394e+05 14 -1.93240000e+04 -2.05021562e+05 2.18801799e+05 | -1.93240000e+04 -2.05021562e+05 2.18801799e+05 15 3.19396128e+04 2.14627038e+05 2.53119130e+05 | 3.19396128e+04 2.14627038e+05 2.53119130e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Eu, PBC = TFT (Configuration in file "config-Eu-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 81458.54636263476 2^p V(r_1,...,r_N) = 81458.54636263376 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.58333472e+04 -2.25205497e+04 -1.58277405e+04 | 1.58333472e+04 -2.25205497e+04 -1.58277405e+04 1 1.15869664e+04 2.08195705e+04 -1.63450688e+04 | 1.15869664e+04 2.08195705e+04 -1.63450688e+04 2 -2.04232903e+04 -2.03792800e+04 1.45027455e+04 | -2.04232903e+04 -2.03792800e+04 1.45027455e+04 3 -6.99702335e+03 2.20802591e+04 1.76700638e+04 | -6.99702335e+03 2.20802591e+04 1.76700638e+04 4 1.58333472e+04 -2.25205497e+04 -1.58277405e+04 | 1.58333472e+04 -2.25205497e+04 -1.58277405e+04 5 1.15869664e+04 2.08195705e+04 -1.63450688e+04 | 1.15869664e+04 2.08195705e+04 -1.63450688e+04 6 -2.04232903e+04 -2.03792800e+04 1.45027455e+04 | -2.04232903e+04 -2.03792800e+04 1.45027455e+04 7 -6.99702335e+03 2.20802591e+04 1.76700638e+04 | -6.99702335e+03 2.20802591e+04 1.76700638e+04 8 1.58333472e+04 -2.25205497e+04 -1.58277405e+04 | 1.58333472e+04 -2.25205497e+04 -1.58277405e+04 9 1.15869664e+04 2.08195705e+04 -1.63450688e+04 | 1.15869664e+04 2.08195705e+04 -1.63450688e+04 10 -2.04232903e+04 -2.03792800e+04 1.45027455e+04 | -2.04232903e+04 -2.03792800e+04 1.45027455e+04 11 -6.99702335e+03 2.20802591e+04 1.76700638e+04 | -6.99702335e+03 2.20802591e+04 1.76700638e+04 12 1.58333472e+04 -2.25205497e+04 -1.58277405e+04 | 1.58333472e+04 -2.25205497e+04 -1.58277405e+04 13 1.15869664e+04 2.08195705e+04 -1.63450688e+04 | 1.15869664e+04 2.08195705e+04 -1.63450688e+04 14 -2.04232903e+04 -2.03792800e+04 1.45027455e+04 | -2.04232903e+04 -2.03792800e+04 1.45027455e+04 15 -6.99702335e+03 2.20802591e+04 1.76700638e+04 | -6.99702335e+03 2.20802591e+04 1.76700638e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Eu, PBC = TFF (Configuration in file "config-Eu-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 130481.69611565662 2^p V(r_1,...,r_N) = 130481.6961156565 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.67017553e+04 -6.04831730e+04 -5.53309865e+04 | 6.67017553e+04 -6.04831730e+04 -5.53309865e+04 1 -7.74795765e+04 9.98571072e+04 -9.59267235e+04 | -7.74795765e+04 9.98571072e+04 -9.59267235e+04 2 -1.70139044e+05 -1.89656626e+05 6.95382382e+04 | -1.70139044e+05 -1.89656626e+05 6.95382382e+04 3 1.80916865e+05 1.50282692e+05 8.17194717e+04 | 1.80916865e+05 1.50282692e+05 8.17194717e+04 4 6.67017553e+04 -6.04831730e+04 -5.53309865e+04 | 6.67017553e+04 -6.04831730e+04 -5.53309865e+04 5 -7.74795765e+04 9.98571072e+04 -9.59267235e+04 | -7.74795765e+04 9.98571072e+04 -9.59267235e+04 6 -1.70139044e+05 -1.89656626e+05 6.95382382e+04 | -1.70139044e+05 -1.89656626e+05 6.95382382e+04 7 1.80916865e+05 1.50282692e+05 8.17194717e+04 | 1.80916865e+05 1.50282692e+05 8.17194717e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Eu, PBC = FTT (Configuration in file "config-Eu-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1024001.9036461405 2^p V(r_1,...,r_N) = 1024001.9036461535 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.23427173e+05 1.53851026e+05 -6.85175968e+05 | -7.23427173e+05 1.53851026e+05 -6.85175968e+05 1 1.76714505e+05 7.89145214e+04 -1.40001742e+05 | 1.76714505e+05 7.89145214e+04 -1.40001742e+05 2 1.09312974e+06 2.84237535e+05 6.66045701e+05 | 1.09312974e+06 2.84237535e+05 6.66045701e+05 3 -5.46417068e+05 -5.17003082e+05 1.59132009e+05 | -5.46417068e+05 -5.17003082e+05 1.59132009e+05 4 -7.23427173e+05 1.53851026e+05 -6.85175968e+05 | -7.23427173e+05 1.53851026e+05 -6.85175968e+05 5 1.76714505e+05 7.89145214e+04 -1.40001742e+05 | 1.76714505e+05 7.89145214e+04 -1.40001742e+05 6 1.09312974e+06 2.84237535e+05 6.66045701e+05 | 1.09312974e+06 2.84237535e+05 6.66045701e+05 7 -5.46417068e+05 -5.17003082e+05 1.59132009e+05 | -5.46417068e+05 -5.17003082e+05 1.59132009e+05 8 -7.23427173e+05 1.53851026e+05 -6.85175968e+05 | -7.23427173e+05 1.53851026e+05 -6.85175968e+05 9 1.76714505e+05 7.89145214e+04 -1.40001742e+05 | 1.76714505e+05 7.89145214e+04 -1.40001742e+05 10 1.09312974e+06 2.84237535e+05 6.66045701e+05 | 1.09312974e+06 2.84237535e+05 6.66045701e+05 11 -5.46417068e+05 -5.17003082e+05 1.59132009e+05 | -5.46417068e+05 -5.17003082e+05 1.59132009e+05 12 -7.23427173e+05 1.53851026e+05 -6.85175968e+05 | -7.23427173e+05 1.53851026e+05 -6.85175968e+05 13 1.76714505e+05 7.89145214e+04 -1.40001742e+05 | 1.76714505e+05 7.89145214e+04 -1.40001742e+05 14 1.09312974e+06 2.84237535e+05 6.66045701e+05 | 1.09312974e+06 2.84237535e+05 6.66045701e+05 15 -5.46417068e+05 -5.17003082e+05 1.59132009e+05 | -5.46417068e+05 -5.17003082e+05 1.59132009e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Eu, PBC = FTF (Configuration in file "config-Eu-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 56395.91860044968 2^p V(r_1,...,r_N) = 56395.91860044962 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.15292183e+04 -8.06932468e+04 -1.00630786e+05 | -1.15292183e+04 -8.06932468e+04 -1.00630786e+05 1 1.28979059e+04 1.07590459e+04 -1.48403183e+04 | 1.28979059e+04 1.07590459e+04 -1.48403183e+04 2 3.15328509e+04 -2.48318043e+04 1.72143531e+04 | 3.15328509e+04 -2.48318043e+04 1.72143531e+04 3 -3.29015384e+04 9.47660053e+04 9.82567516e+04 | -3.29015384e+04 9.47660053e+04 9.82567516e+04 4 -1.15292183e+04 -8.06932468e+04 -1.00630786e+05 | -1.15292183e+04 -8.06932468e+04 -1.00630786e+05 5 1.28979059e+04 1.07590459e+04 -1.48403183e+04 | 1.28979059e+04 1.07590459e+04 -1.48403183e+04 6 3.15328509e+04 -2.48318043e+04 1.72143531e+04 | 3.15328509e+04 -2.48318043e+04 1.72143531e+04 7 -3.29015384e+04 9.47660053e+04 9.82567516e+04 | -3.29015384e+04 9.47660053e+04 9.82567516e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Eu, PBC = FFT (Configuration in file "config-Eu-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 160100.6961014133 2^p V(r_1,...,r_N) = 160100.69610141334 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.83304896e+04 -6.00460580e+04 -1.23857487e+05 | -9.83304896e+04 -6.00460580e+04 -1.23857487e+05 1 5.82984368e+04 9.91849530e+04 -7.91425070e+04 | 5.82984368e+04 9.91849530e+04 -7.91425070e+04 2 2.25541288e+05 -2.36257374e+05 1.33675634e+05 | 2.25541288e+05 -2.36257374e+05 1.33675634e+05 3 -1.85509235e+05 1.97118479e+05 6.93243596e+04 | -1.85509235e+05 1.97118479e+05 6.93243596e+04 4 -9.83304896e+04 -6.00460580e+04 -1.23857487e+05 | -9.83304896e+04 -6.00460580e+04 -1.23857487e+05 5 5.82984368e+04 9.91849530e+04 -7.91425070e+04 | 5.82984368e+04 9.91849530e+04 -7.91425070e+04 6 2.25541288e+05 -2.36257374e+05 1.33675634e+05 | 2.25541288e+05 -2.36257374e+05 1.33675634e+05 7 -1.85509235e+05 1.97118479e+05 6.93243596e+04 | -1.85509235e+05 1.97118479e+05 6.93243596e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = F, PBC = TTT (Configuration in file "config-F-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -17.812485879593392 2^p V(r_1,...,r_N) = -17.812485879593435 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.32946744e-01 1.06863408e-01 1.68829905e-01 | 4.32946744e-01 1.06863408e-01 1.68829905e-01 1 -8.03542863e-01 2.97041403e-01 5.56035519e-01 | -8.03542863e-01 2.97041403e-01 5.56035519e-01 2 -2.46363083e-01 -3.13962334e-01 -1.87086812e-01 | -2.46363083e-01 -3.13962334e-01 -1.87086812e-01 3 6.16959202e-01 -8.99424773e-02 -5.37778613e-01 | 6.16959202e-01 -8.99424773e-02 -5.37778613e-01 4 4.32946744e-01 1.06863408e-01 1.68829905e-01 | 4.32946744e-01 1.06863408e-01 1.68829905e-01 5 -8.03542863e-01 2.97041403e-01 5.56035519e-01 | -8.03542863e-01 2.97041403e-01 5.56035519e-01 6 -2.46363083e-01 -3.13962334e-01 -1.87086812e-01 | -2.46363083e-01 -3.13962334e-01 -1.87086812e-01 7 6.16959202e-01 -8.99424773e-02 -5.37778613e-01 | 6.16959202e-01 -8.99424773e-02 -5.37778613e-01 8 4.32946744e-01 1.06863408e-01 1.68829905e-01 | 4.32946744e-01 1.06863408e-01 1.68829905e-01 9 -8.03542863e-01 2.97041403e-01 5.56035519e-01 | -8.03542863e-01 2.97041403e-01 5.56035519e-01 10 -2.46363083e-01 -3.13962334e-01 -1.87086812e-01 | -2.46363083e-01 -3.13962334e-01 -1.87086812e-01 11 6.16959202e-01 -8.99424773e-02 -5.37778613e-01 | 6.16959202e-01 -8.99424773e-02 -5.37778613e-01 12 4.32946744e-01 1.06863408e-01 1.68829905e-01 | 4.32946744e-01 1.06863408e-01 1.68829905e-01 13 -8.03542863e-01 2.97041403e-01 5.56035519e-01 | -8.03542863e-01 2.97041403e-01 5.56035519e-01 14 -2.46363083e-01 -3.13962334e-01 -1.87086812e-01 | -2.46363083e-01 -3.13962334e-01 -1.87086812e-01 15 6.16959202e-01 -8.99424773e-02 -5.37778613e-01 | 6.16959202e-01 -8.99424773e-02 -5.37778613e-01 16 4.32946744e-01 1.06863408e-01 1.68829905e-01 | 4.32946744e-01 1.06863408e-01 1.68829905e-01 17 -8.03542863e-01 2.97041403e-01 5.56035519e-01 | -8.03542863e-01 2.97041403e-01 5.56035519e-01 18 -2.46363083e-01 -3.13962334e-01 -1.87086812e-01 | -2.46363083e-01 -3.13962334e-01 -1.87086812e-01 19 6.16959202e-01 -8.99424773e-02 -5.37778613e-01 | 6.16959202e-01 -8.99424773e-02 -5.37778613e-01 20 4.32946744e-01 1.06863408e-01 1.68829905e-01 | 4.32946744e-01 1.06863408e-01 1.68829905e-01 21 -8.03542863e-01 2.97041403e-01 5.56035519e-01 | -8.03542863e-01 2.97041403e-01 5.56035519e-01 22 -2.46363083e-01 -3.13962334e-01 -1.87086812e-01 | -2.46363083e-01 -3.13962334e-01 -1.87086812e-01 23 6.16959202e-01 -8.99424773e-02 -5.37778613e-01 | 6.16959202e-01 -8.99424773e-02 -5.37778613e-01 24 4.32946744e-01 1.06863408e-01 1.68829905e-01 | 4.32946744e-01 1.06863408e-01 1.68829905e-01 25 -8.03542863e-01 2.97041403e-01 5.56035519e-01 | -8.03542863e-01 2.97041403e-01 5.56035519e-01 26 -2.46363083e-01 -3.13962334e-01 -1.87086812e-01 | -2.46363083e-01 -3.13962334e-01 -1.87086812e-01 27 6.16959202e-01 -8.99424773e-02 -5.37778613e-01 | 6.16959202e-01 -8.99424773e-02 -5.37778613e-01 28 4.32946744e-01 1.06863408e-01 1.68829905e-01 | 4.32946744e-01 1.06863408e-01 1.68829905e-01 29 -8.03542863e-01 2.97041403e-01 5.56035519e-01 | -8.03542863e-01 2.97041403e-01 5.56035519e-01 30 -2.46363083e-01 -3.13962334e-01 -1.87086812e-01 | -2.46363083e-01 -3.13962334e-01 -1.87086812e-01 31 6.16959202e-01 -8.99424773e-02 -5.37778613e-01 | 6.16959202e-01 -8.99424773e-02 -5.37778613e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = F, PBC = TTF (Configuration in file "config-F-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -10.309559420958996 2^p V(r_1,...,r_N) = -10.309559420958998 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.41330835e+00 1.34819154e+00 1.19200817e+00 | -1.41330835e+00 1.34819154e+00 1.19200817e+00 1 1.09676020e+00 -2.02624785e+00 2.29245421e+00 | 1.09676020e+00 -2.02624785e+00 2.29245421e+00 2 1.04756942e+00 1.44166707e+00 -2.03550273e+00 | 1.04756942e+00 1.44166707e+00 -2.03550273e+00 3 -7.31021271e-01 -7.63610758e-01 -1.44895964e+00 | -7.31021271e-01 -7.63610758e-01 -1.44895964e+00 4 -1.41330835e+00 1.34819154e+00 1.19200817e+00 | -1.41330835e+00 1.34819154e+00 1.19200817e+00 5 1.09676020e+00 -2.02624785e+00 2.29245421e+00 | 1.09676020e+00 -2.02624785e+00 2.29245421e+00 6 1.04756942e+00 1.44166707e+00 -2.03550273e+00 | 1.04756942e+00 1.44166707e+00 -2.03550273e+00 7 -7.31021271e-01 -7.63610758e-01 -1.44895964e+00 | -7.31021271e-01 -7.63610758e-01 -1.44895964e+00 8 -1.41330835e+00 1.34819154e+00 1.19200817e+00 | -1.41330835e+00 1.34819154e+00 1.19200817e+00 9 1.09676020e+00 -2.02624785e+00 2.29245421e+00 | 1.09676020e+00 -2.02624785e+00 2.29245421e+00 10 1.04756942e+00 1.44166707e+00 -2.03550273e+00 | 1.04756942e+00 1.44166707e+00 -2.03550273e+00 11 -7.31021271e-01 -7.63610758e-01 -1.44895964e+00 | -7.31021271e-01 -7.63610758e-01 -1.44895964e+00 12 -1.41330835e+00 1.34819154e+00 1.19200817e+00 | -1.41330835e+00 1.34819154e+00 1.19200817e+00 13 1.09676020e+00 -2.02624785e+00 2.29245421e+00 | 1.09676020e+00 -2.02624785e+00 2.29245421e+00 14 1.04756942e+00 1.44166707e+00 -2.03550273e+00 | 1.04756942e+00 1.44166707e+00 -2.03550273e+00 15 -7.31021271e-01 -7.63610758e-01 -1.44895964e+00 | -7.31021271e-01 -7.63610758e-01 -1.44895964e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = F, PBC = TFT (Configuration in file "config-F-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -6.730611910105975 2^p V(r_1,...,r_N) = -6.730611910105974 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.75532252e-01 7.84695505e-01 -4.50649558e-01 | 7.75532252e-01 7.84695505e-01 -4.50649558e-01 1 -5.25994786e-01 -7.18836441e-01 3.55645289e-01 | -5.25994786e-01 -7.18836441e-01 3.55645289e-01 2 -1.21037274e+00 8.82961279e-01 4.25696754e-01 | -1.21037274e+00 8.82961279e-01 4.25696754e-01 3 9.60835270e-01 -9.48820343e-01 -3.30692486e-01 | 9.60835270e-01 -9.48820343e-01 -3.30692486e-01 4 7.75532252e-01 7.84695505e-01 -4.50649558e-01 | 7.75532252e-01 7.84695505e-01 -4.50649558e-01 5 -5.25994786e-01 -7.18836441e-01 3.55645289e-01 | -5.25994786e-01 -7.18836441e-01 3.55645289e-01 6 -1.21037274e+00 8.82961279e-01 4.25696754e-01 | -1.21037274e+00 8.82961279e-01 4.25696754e-01 7 9.60835270e-01 -9.48820343e-01 -3.30692486e-01 | 9.60835270e-01 -9.48820343e-01 -3.30692486e-01 8 7.75532252e-01 7.84695505e-01 -4.50649558e-01 | 7.75532252e-01 7.84695505e-01 -4.50649558e-01 9 -5.25994786e-01 -7.18836441e-01 3.55645289e-01 | -5.25994786e-01 -7.18836441e-01 3.55645289e-01 10 -1.21037274e+00 8.82961279e-01 4.25696754e-01 | -1.21037274e+00 8.82961279e-01 4.25696754e-01 11 9.60835270e-01 -9.48820343e-01 -3.30692486e-01 | 9.60835270e-01 -9.48820343e-01 -3.30692486e-01 12 7.75532252e-01 7.84695505e-01 -4.50649558e-01 | 7.75532252e-01 7.84695505e-01 -4.50649558e-01 13 -5.25994786e-01 -7.18836441e-01 3.55645289e-01 | -5.25994786e-01 -7.18836441e-01 3.55645289e-01 14 -1.21037274e+00 8.82961279e-01 4.25696754e-01 | -1.21037274e+00 8.82961279e-01 4.25696754e-01 15 9.60835270e-01 -9.48820343e-01 -3.30692486e-01 | 9.60835270e-01 -9.48820343e-01 -3.30692486e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = F, PBC = TFF (Configuration in file "config-F-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.337205772365655 2^p V(r_1,...,r_N) = -2.3372057723656554 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.65294937e-01 5.59529961e-01 7.15281209e-01 | 3.65294937e-01 5.59529961e-01 7.15281209e-01 1 -2.91733196e-01 -9.12986081e-01 7.85055976e-01 | -2.91733196e-01 -9.12986081e-01 7.85055976e-01 2 -4.84484838e-01 9.58644314e-01 -8.19763307e-01 | -4.84484838e-01 9.58644314e-01 -8.19763307e-01 3 4.10923098e-01 -6.05188194e-01 -6.80573877e-01 | 4.10923098e-01 -6.05188194e-01 -6.80573877e-01 4 3.65294937e-01 5.59529961e-01 7.15281209e-01 | 3.65294937e-01 5.59529961e-01 7.15281209e-01 5 -2.91733196e-01 -9.12986081e-01 7.85055976e-01 | -2.91733196e-01 -9.12986081e-01 7.85055976e-01 6 -4.84484838e-01 9.58644314e-01 -8.19763307e-01 | -4.84484838e-01 9.58644314e-01 -8.19763307e-01 7 4.10923098e-01 -6.05188194e-01 -6.80573877e-01 | 4.10923098e-01 -6.05188194e-01 -6.80573877e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = F, PBC = FTT (Configuration in file "config-F-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -7.991363680170715 2^p V(r_1,...,r_N) = -7.9913636801707195 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.19548760e+00 -5.53636155e-01 -4.88155709e-01 | 1.19548760e+00 -5.53636155e-01 -4.88155709e-01 1 -1.12800083e+00 4.88234133e-01 -8.43336173e-01 | -1.12800083e+00 4.88234133e-01 -8.43336173e-01 2 -1.24207016e+00 -5.74581246e-01 7.96528713e-01 | -1.24207016e+00 -5.74581246e-01 7.96528713e-01 3 1.17458339e+00 6.39983267e-01 5.34963169e-01 | 1.17458339e+00 6.39983267e-01 5.34963169e-01 4 1.19548760e+00 -5.53636155e-01 -4.88155709e-01 | 1.19548760e+00 -5.53636155e-01 -4.88155709e-01 5 -1.12800083e+00 4.88234133e-01 -8.43336173e-01 | -1.12800083e+00 4.88234133e-01 -8.43336173e-01 6 -1.24207016e+00 -5.74581246e-01 7.96528713e-01 | -1.24207016e+00 -5.74581246e-01 7.96528713e-01 7 1.17458339e+00 6.39983267e-01 5.34963169e-01 | 1.17458339e+00 6.39983267e-01 5.34963169e-01 8 1.19548760e+00 -5.53636155e-01 -4.88155709e-01 | 1.19548760e+00 -5.53636155e-01 -4.88155709e-01 9 -1.12800083e+00 4.88234133e-01 -8.43336173e-01 | -1.12800083e+00 4.88234133e-01 -8.43336173e-01 10 -1.24207016e+00 -5.74581246e-01 7.96528713e-01 | -1.24207016e+00 -5.74581246e-01 7.96528713e-01 11 1.17458339e+00 6.39983267e-01 5.34963169e-01 | 1.17458339e+00 6.39983267e-01 5.34963169e-01 12 1.19548760e+00 -5.53636155e-01 -4.88155709e-01 | 1.19548760e+00 -5.53636155e-01 -4.88155709e-01 13 -1.12800083e+00 4.88234133e-01 -8.43336173e-01 | -1.12800083e+00 4.88234133e-01 -8.43336173e-01 14 -1.24207016e+00 -5.74581246e-01 7.96528713e-01 | -1.24207016e+00 -5.74581246e-01 7.96528713e-01 15 1.17458339e+00 6.39983267e-01 5.34963169e-01 | 1.17458339e+00 6.39983267e-01 5.34963169e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = F, PBC = FTF (Configuration in file "config-F-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.3767155275909038 2^p V(r_1,...,r_N) = -3.3767155275909047 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.52565836e+00 1.38962008e+00 7.98609890e-01 | 1.52565836e+00 1.38962008e+00 7.98609890e-01 1 -1.98565784e+00 -1.16782909e+00 1.06475958e+00 | -1.98565784e+00 -1.16782909e+00 1.06475958e+00 2 -7.12090103e-01 3.03785957e-03 -6.51768884e-01 | -7.12090103e-01 3.03785957e-03 -6.51768884e-01 3 1.17208959e+00 -2.24828847e-01 -1.21160059e+00 | 1.17208959e+00 -2.24828847e-01 -1.21160059e+00 4 1.52565836e+00 1.38962008e+00 7.98609890e-01 | 1.52565836e+00 1.38962008e+00 7.98609890e-01 5 -1.98565784e+00 -1.16782909e+00 1.06475958e+00 | -1.98565784e+00 -1.16782909e+00 1.06475958e+00 6 -7.12090103e-01 3.03785957e-03 -6.51768884e-01 | -7.12090103e-01 3.03785957e-03 -6.51768884e-01 7 1.17208959e+00 -2.24828847e-01 -1.21160059e+00 | 1.17208959e+00 -2.24828847e-01 -1.21160059e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = F, PBC = FFT (Configuration in file "config-F-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.7730795087732147 2^p V(r_1,...,r_N) = -1.7730795087732139 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.05622930e-01 4.71866487e-01 2.64008151e-01 | 5.05622930e-01 4.71866487e-01 2.64008151e-01 1 -3.83301228e-01 -7.80535134e-01 4.27032205e-01 | -3.83301228e-01 -7.80535134e-01 4.27032205e-01 2 -6.11453320e-01 7.58104945e-01 -4.83002012e-01 | -6.11453320e-01 7.58104945e-01 -4.83002012e-01 3 4.89131618e-01 -4.49436298e-01 -2.08038343e-01 | 4.89131618e-01 -4.49436298e-01 -2.08038343e-01 4 5.05622930e-01 4.71866487e-01 2.64008151e-01 | 5.05622930e-01 4.71866487e-01 2.64008151e-01 5 -3.83301228e-01 -7.80535134e-01 4.27032205e-01 | -3.83301228e-01 -7.80535134e-01 4.27032205e-01 6 -6.11453320e-01 7.58104945e-01 -4.83002012e-01 | -6.11453320e-01 7.58104945e-01 -4.83002012e-01 7 4.89131618e-01 -4.49436298e-01 -2.08038343e-01 | 4.89131618e-01 -4.49436298e-01 -2.08038343e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTT (Configuration in file "config-Fe-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 14755.005788269562 2^p V(r_1,...,r_N) = 14755.005788269458 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.89486532e+03 5.93728791e+03 -2.49935345e+03 | -5.89486532e+03 5.93728791e+03 -2.49935345e+03 1 7.98393814e+03 -6.31099222e+03 -1.33668389e+03 | 7.98393814e+03 -6.31099222e+03 -1.33668389e+03 2 6.51434054e+02 1.07639226e+03 1.33989885e+03 | 6.51434054e+02 1.07639226e+03 1.33989885e+03 3 -2.74050688e+03 -7.02687954e+02 2.49613850e+03 | -2.74050688e+03 -7.02687954e+02 2.49613850e+03 4 -5.89486532e+03 5.93728791e+03 -2.49935345e+03 | -5.89486532e+03 5.93728791e+03 -2.49935345e+03 5 7.98393814e+03 -6.31099222e+03 -1.33668389e+03 | 7.98393814e+03 -6.31099222e+03 -1.33668389e+03 6 6.51434054e+02 1.07639226e+03 1.33989885e+03 | 6.51434054e+02 1.07639226e+03 1.33989885e+03 7 -2.74050688e+03 -7.02687954e+02 2.49613850e+03 | -2.74050688e+03 -7.02687954e+02 2.49613850e+03 8 -5.89486532e+03 5.93728791e+03 -2.49935345e+03 | -5.89486532e+03 5.93728791e+03 -2.49935345e+03 9 7.98393814e+03 -6.31099222e+03 -1.33668389e+03 | 7.98393814e+03 -6.31099222e+03 -1.33668389e+03 10 6.51434054e+02 1.07639226e+03 1.33989885e+03 | 6.51434054e+02 1.07639226e+03 1.33989885e+03 11 -2.74050688e+03 -7.02687954e+02 2.49613850e+03 | -2.74050688e+03 -7.02687954e+02 2.49613850e+03 12 -5.89486532e+03 5.93728791e+03 -2.49935345e+03 | -5.89486532e+03 5.93728791e+03 -2.49935345e+03 13 7.98393814e+03 -6.31099222e+03 -1.33668389e+03 | 7.98393814e+03 -6.31099222e+03 -1.33668389e+03 14 6.51434054e+02 1.07639226e+03 1.33989885e+03 | 6.51434054e+02 1.07639226e+03 1.33989885e+03 15 -2.74050688e+03 -7.02687954e+02 2.49613850e+03 | -2.74050688e+03 -7.02687954e+02 2.49613850e+03 16 -5.89486532e+03 5.93728791e+03 -2.49935345e+03 | -5.89486532e+03 5.93728791e+03 -2.49935345e+03 17 7.98393814e+03 -6.31099222e+03 -1.33668389e+03 | 7.98393814e+03 -6.31099222e+03 -1.33668389e+03 18 6.51434054e+02 1.07639226e+03 1.33989885e+03 | 6.51434054e+02 1.07639226e+03 1.33989885e+03 19 -2.74050688e+03 -7.02687954e+02 2.49613850e+03 | -2.74050688e+03 -7.02687954e+02 2.49613850e+03 20 -5.89486532e+03 5.93728791e+03 -2.49935345e+03 | -5.89486532e+03 5.93728791e+03 -2.49935345e+03 21 7.98393814e+03 -6.31099222e+03 -1.33668389e+03 | 7.98393814e+03 -6.31099222e+03 -1.33668389e+03 22 6.51434054e+02 1.07639226e+03 1.33989885e+03 | 6.51434054e+02 1.07639226e+03 1.33989885e+03 23 -2.74050688e+03 -7.02687954e+02 2.49613850e+03 | -2.74050688e+03 -7.02687954e+02 2.49613850e+03 24 -5.89486532e+03 5.93728791e+03 -2.49935345e+03 | -5.89486532e+03 5.93728791e+03 -2.49935345e+03 25 7.98393814e+03 -6.31099222e+03 -1.33668389e+03 | 7.98393814e+03 -6.31099222e+03 -1.33668389e+03 26 6.51434054e+02 1.07639226e+03 1.33989885e+03 | 6.51434054e+02 1.07639226e+03 1.33989885e+03 27 -2.74050688e+03 -7.02687954e+02 2.49613850e+03 | -2.74050688e+03 -7.02687954e+02 2.49613850e+03 28 -5.89486532e+03 5.93728791e+03 -2.49935345e+03 | -5.89486532e+03 5.93728791e+03 -2.49935345e+03 29 7.98393814e+03 -6.31099222e+03 -1.33668389e+03 | 7.98393814e+03 -6.31099222e+03 -1.33668389e+03 30 6.51434054e+02 1.07639226e+03 1.33989885e+03 | 6.51434054e+02 1.07639226e+03 1.33989885e+03 31 -2.74050688e+03 -7.02687954e+02 2.49613850e+03 | -2.74050688e+03 -7.02687954e+02 2.49613850e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTF (Configuration in file "config-Fe-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6912.671052272289 2^p V(r_1,...,r_N) = 6912.67105227227 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.32805802e+03 1.24120546e+03 -6.10351769e+03 | -6.32805802e+03 1.24120546e+03 -6.10351769e+03 1 7.56533027e+02 -2.71065088e+03 -2.51073601e+03 | 7.56533027e+02 -2.71065088e+03 -2.51073601e+03 2 5.96584105e+03 2.15874265e+03 7.86070490e+03 | 5.96584105e+03 2.15874265e+03 7.86070490e+03 3 -3.94316050e+02 -6.89297233e+02 7.53548792e+02 | -3.94316050e+02 -6.89297233e+02 7.53548792e+02 4 -6.32805802e+03 1.24120546e+03 -6.10351769e+03 | -6.32805802e+03 1.24120546e+03 -6.10351769e+03 5 7.56533027e+02 -2.71065088e+03 -2.51073601e+03 | 7.56533027e+02 -2.71065088e+03 -2.51073601e+03 6 5.96584105e+03 2.15874265e+03 7.86070490e+03 | 5.96584105e+03 2.15874265e+03 7.86070490e+03 7 -3.94316050e+02 -6.89297233e+02 7.53548792e+02 | -3.94316050e+02 -6.89297233e+02 7.53548792e+02 8 -6.32805802e+03 1.24120546e+03 -6.10351769e+03 | -6.32805802e+03 1.24120546e+03 -6.10351769e+03 9 7.56533027e+02 -2.71065088e+03 -2.51073601e+03 | 7.56533027e+02 -2.71065088e+03 -2.51073601e+03 10 5.96584105e+03 2.15874265e+03 7.86070490e+03 | 5.96584105e+03 2.15874265e+03 7.86070490e+03 11 -3.94316050e+02 -6.89297233e+02 7.53548792e+02 | -3.94316050e+02 -6.89297233e+02 7.53548792e+02 12 -6.32805802e+03 1.24120546e+03 -6.10351769e+03 | -6.32805802e+03 1.24120546e+03 -6.10351769e+03 13 7.56533027e+02 -2.71065088e+03 -2.51073601e+03 | 7.56533027e+02 -2.71065088e+03 -2.51073601e+03 14 5.96584105e+03 2.15874265e+03 7.86070490e+03 | 5.96584105e+03 2.15874265e+03 7.86070490e+03 15 -3.94316050e+02 -6.89297233e+02 7.53548792e+02 | -3.94316050e+02 -6.89297233e+02 7.53548792e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFT (Configuration in file "config-Fe-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3781.287747556884 2^p V(r_1,...,r_N) = 3781.2877475568976 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.76774673e+02 -2.20270589e+03 -2.01041615e+03 | 3.76774673e+02 -2.20270589e+03 -2.01041615e+03 1 -8.23589348e+02 9.52146816e+02 -1.04260357e+03 | -8.23589348e+02 9.52146816e+02 -1.04260357e+03 2 -1.00161497e+03 -1.27007899e+03 4.58223055e+02 | -1.00161497e+03 -1.27007899e+03 4.58223055e+02 3 1.44842965e+03 2.52063806e+03 2.59479667e+03 | 1.44842965e+03 2.52063806e+03 2.59479667e+03 4 3.76774673e+02 -2.20270589e+03 -2.01041615e+03 | 3.76774673e+02 -2.20270589e+03 -2.01041615e+03 5 -8.23589348e+02 9.52146816e+02 -1.04260357e+03 | -8.23589348e+02 9.52146816e+02 -1.04260357e+03 6 -1.00161497e+03 -1.27007899e+03 4.58223055e+02 | -1.00161497e+03 -1.27007899e+03 4.58223055e+02 7 1.44842965e+03 2.52063806e+03 2.59479667e+03 | 1.44842965e+03 2.52063806e+03 2.59479667e+03 8 3.76774673e+02 -2.20270589e+03 -2.01041615e+03 | 3.76774673e+02 -2.20270589e+03 -2.01041615e+03 9 -8.23589348e+02 9.52146816e+02 -1.04260357e+03 | -8.23589348e+02 9.52146816e+02 -1.04260357e+03 10 -1.00161497e+03 -1.27007899e+03 4.58223055e+02 | -1.00161497e+03 -1.27007899e+03 4.58223055e+02 11 1.44842965e+03 2.52063806e+03 2.59479667e+03 | 1.44842965e+03 2.52063806e+03 2.59479667e+03 12 3.76774673e+02 -2.20270589e+03 -2.01041615e+03 | 3.76774673e+02 -2.20270589e+03 -2.01041615e+03 13 -8.23589348e+02 9.52146816e+02 -1.04260357e+03 | -8.23589348e+02 9.52146816e+02 -1.04260357e+03 14 -1.00161497e+03 -1.27007899e+03 4.58223055e+02 | -1.00161497e+03 -1.27007899e+03 4.58223055e+02 15 1.44842965e+03 2.52063806e+03 2.59479667e+03 | 1.44842965e+03 2.52063806e+03 2.59479667e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFF (Configuration in file "config-Fe-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1089.8366438724227 2^p V(r_1,...,r_N) = 1089.8366438724238 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.68871347e+02 -1.37277995e+03 -5.53973868e+02 | -9.68871347e+02 -1.37277995e+03 -5.53973868e+02 1 1.36595174e+03 1.22680387e+03 -1.16773917e+03 | 1.36595174e+03 1.22680387e+03 -1.16773917e+03 2 1.61375449e+02 -5.55484420e+02 7.53838673e+02 | 1.61375449e+02 -5.55484420e+02 7.53838673e+02 3 -5.58455839e+02 7.01460500e+02 9.67874364e+02 | -5.58455839e+02 7.01460500e+02 9.67874364e+02 4 -9.68871347e+02 -1.37277995e+03 -5.53973868e+02 | -9.68871347e+02 -1.37277995e+03 -5.53973868e+02 5 1.36595174e+03 1.22680387e+03 -1.16773917e+03 | 1.36595174e+03 1.22680387e+03 -1.16773917e+03 6 1.61375449e+02 -5.55484420e+02 7.53838673e+02 | 1.61375449e+02 -5.55484420e+02 7.53838673e+02 7 -5.58455839e+02 7.01460500e+02 9.67874364e+02 | -5.58455839e+02 7.01460500e+02 9.67874364e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTT (Configuration in file "config-Fe-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 897.3382578895638 2^p V(r_1,...,r_N) = 897.3382578895621 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.13940951e+02 4.23881098e+01 1.46789321e+02 | -2.13940951e+02 4.23881098e+01 1.46789321e+02 1 2.04107395e+02 -7.90527914e+02 6.20824164e+02 | 2.04107395e+02 -7.90527914e+02 6.20824164e+02 2 1.26334355e+02 7.38046336e+02 -6.66519867e+02 | 1.26334355e+02 7.38046336e+02 -6.66519867e+02 3 -1.16500800e+02 1.00934680e+01 -1.01093617e+02 | -1.16500800e+02 1.00934680e+01 -1.01093617e+02 4 -2.13940951e+02 4.23881098e+01 1.46789321e+02 | -2.13940951e+02 4.23881098e+01 1.46789321e+02 5 2.04107395e+02 -7.90527914e+02 6.20824164e+02 | 2.04107395e+02 -7.90527914e+02 6.20824164e+02 6 1.26334355e+02 7.38046336e+02 -6.66519867e+02 | 1.26334355e+02 7.38046336e+02 -6.66519867e+02 7 -1.16500800e+02 1.00934680e+01 -1.01093617e+02 | -1.16500800e+02 1.00934680e+01 -1.01093617e+02 8 -2.13940951e+02 4.23881098e+01 1.46789321e+02 | -2.13940951e+02 4.23881098e+01 1.46789321e+02 9 2.04107395e+02 -7.90527914e+02 6.20824164e+02 | 2.04107395e+02 -7.90527914e+02 6.20824164e+02 10 1.26334355e+02 7.38046336e+02 -6.66519867e+02 | 1.26334355e+02 7.38046336e+02 -6.66519867e+02 11 -1.16500800e+02 1.00934680e+01 -1.01093617e+02 | -1.16500800e+02 1.00934680e+01 -1.01093617e+02 12 -2.13940951e+02 4.23881098e+01 1.46789321e+02 | -2.13940951e+02 4.23881098e+01 1.46789321e+02 13 2.04107395e+02 -7.90527914e+02 6.20824164e+02 | 2.04107395e+02 -7.90527914e+02 6.20824164e+02 14 1.26334355e+02 7.38046336e+02 -6.66519867e+02 | 1.26334355e+02 7.38046336e+02 -6.66519867e+02 15 -1.16500800e+02 1.00934680e+01 -1.01093617e+02 | -1.16500800e+02 1.00934680e+01 -1.01093617e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTF (Configuration in file "config-Fe-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1862.993186916262 2^p V(r_1,...,r_N) = 1862.9931869162638 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.03728227e+03 1.01054104e+03 -1.89947950e+03 | -1.03728227e+03 1.01054104e+03 -1.89947950e+03 1 5.41558181e+02 1.95829648e+03 -2.46374936e+03 | 5.41558181e+02 1.95829648e+03 -2.46374936e+03 2 1.15501406e+03 -1.76223706e+03 2.72108246e+03 | 1.15501406e+03 -1.76223706e+03 2.72108246e+03 3 -6.59289974e+02 -1.20660046e+03 1.64214641e+03 | -6.59289974e+02 -1.20660046e+03 1.64214641e+03 4 -1.03728227e+03 1.01054104e+03 -1.89947950e+03 | -1.03728227e+03 1.01054104e+03 -1.89947950e+03 5 5.41558181e+02 1.95829648e+03 -2.46374936e+03 | 5.41558181e+02 1.95829648e+03 -2.46374936e+03 6 1.15501406e+03 -1.76223706e+03 2.72108246e+03 | 1.15501406e+03 -1.76223706e+03 2.72108246e+03 7 -6.59289974e+02 -1.20660046e+03 1.64214641e+03 | -6.59289974e+02 -1.20660046e+03 1.64214641e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FFT (Configuration in file "config-Fe-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 850.8216056365335 2^p V(r_1,...,r_N) = 850.8216056365327 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.06653148e+03 -2.72362832e+02 9.88975884e+02 | -1.06653148e+03 -2.72362832e+02 9.88975884e+02 1 7.64255690e+02 1.79536365e+02 7.62902129e+02 | 7.64255690e+02 1.79536365e+02 7.62902129e+02 2 1.24834716e+03 -4.08692239e+02 -1.07068956e+03 | 1.24834716e+03 -4.08692239e+02 -1.07068956e+03 3 -9.46071366e+02 5.01518707e+02 -6.81188447e+02 | -9.46071366e+02 5.01518707e+02 -6.81188447e+02 4 -1.06653148e+03 -2.72362832e+02 9.88975884e+02 | -1.06653148e+03 -2.72362832e+02 9.88975884e+02 5 7.64255690e+02 1.79536365e+02 7.62902129e+02 | 7.64255690e+02 1.79536365e+02 7.62902129e+02 6 1.24834716e+03 -4.08692239e+02 -1.07068956e+03 | 1.24834716e+03 -4.08692239e+02 -1.07068956e+03 7 -9.46071366e+02 5.01518707e+02 -6.81188447e+02 | -9.46071366e+02 5.01518707e+02 -6.81188447e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fl, PBC = TTT (Configuration in file "config-Fl-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7689.741901353393 2^p V(r_1,...,r_N) = 7689.741901353382 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.43018752e+02 -4.25179571e+02 1.91779314e+02 | 7.43018752e+02 -4.25179571e+02 1.91779314e+02 1 3.82926959e+02 3.53060823e+02 3.80614476e+02 | 3.82926959e+02 3.53060823e+02 3.80614476e+02 2 -2.28386127e+03 1.03814535e+03 -4.20301345e+02 | -2.28386127e+03 1.03814535e+03 -4.20301345e+02 3 1.15791556e+03 -9.66026605e+02 -1.52092445e+02 | 1.15791556e+03 -9.66026605e+02 -1.52092445e+02 4 7.43018752e+02 -4.25179571e+02 1.91779314e+02 | 7.43018752e+02 -4.25179571e+02 1.91779314e+02 5 3.82926959e+02 3.53060823e+02 3.80614476e+02 | 3.82926959e+02 3.53060823e+02 3.80614476e+02 6 -2.28386127e+03 1.03814535e+03 -4.20301345e+02 | -2.28386127e+03 1.03814535e+03 -4.20301345e+02 7 1.15791556e+03 -9.66026605e+02 -1.52092445e+02 | 1.15791556e+03 -9.66026605e+02 -1.52092445e+02 8 7.43018752e+02 -4.25179571e+02 1.91779314e+02 | 7.43018752e+02 -4.25179571e+02 1.91779314e+02 9 3.82926959e+02 3.53060823e+02 3.80614476e+02 | 3.82926959e+02 3.53060823e+02 3.80614476e+02 10 -2.28386127e+03 1.03814535e+03 -4.20301345e+02 | -2.28386127e+03 1.03814535e+03 -4.20301345e+02 11 1.15791556e+03 -9.66026605e+02 -1.52092445e+02 | 1.15791556e+03 -9.66026605e+02 -1.52092445e+02 12 7.43018752e+02 -4.25179571e+02 1.91779314e+02 | 7.43018752e+02 -4.25179571e+02 1.91779314e+02 13 3.82926959e+02 3.53060823e+02 3.80614476e+02 | 3.82926959e+02 3.53060823e+02 3.80614476e+02 14 -2.28386127e+03 1.03814535e+03 -4.20301345e+02 | -2.28386127e+03 1.03814535e+03 -4.20301345e+02 15 1.15791556e+03 -9.66026605e+02 -1.52092445e+02 | 1.15791556e+03 -9.66026605e+02 -1.52092445e+02 16 7.43018752e+02 -4.25179571e+02 1.91779314e+02 | 7.43018752e+02 -4.25179571e+02 1.91779314e+02 17 3.82926959e+02 3.53060823e+02 3.80614476e+02 | 3.82926959e+02 3.53060823e+02 3.80614476e+02 18 -2.28386127e+03 1.03814535e+03 -4.20301345e+02 | -2.28386127e+03 1.03814535e+03 -4.20301345e+02 19 1.15791556e+03 -9.66026605e+02 -1.52092445e+02 | 1.15791556e+03 -9.66026605e+02 -1.52092445e+02 20 7.43018752e+02 -4.25179571e+02 1.91779314e+02 | 7.43018752e+02 -4.25179571e+02 1.91779314e+02 21 3.82926959e+02 3.53060823e+02 3.80614476e+02 | 3.82926959e+02 3.53060823e+02 3.80614476e+02 22 -2.28386127e+03 1.03814535e+03 -4.20301345e+02 | -2.28386127e+03 1.03814535e+03 -4.20301345e+02 23 1.15791556e+03 -9.66026605e+02 -1.52092445e+02 | 1.15791556e+03 -9.66026605e+02 -1.52092445e+02 24 7.43018752e+02 -4.25179571e+02 1.91779314e+02 | 7.43018752e+02 -4.25179571e+02 1.91779314e+02 25 3.82926959e+02 3.53060823e+02 3.80614476e+02 | 3.82926959e+02 3.53060823e+02 3.80614476e+02 26 -2.28386127e+03 1.03814535e+03 -4.20301345e+02 | -2.28386127e+03 1.03814535e+03 -4.20301345e+02 27 1.15791556e+03 -9.66026605e+02 -1.52092445e+02 | 1.15791556e+03 -9.66026605e+02 -1.52092445e+02 28 7.43018752e+02 -4.25179571e+02 1.91779314e+02 | 7.43018752e+02 -4.25179571e+02 1.91779314e+02 29 3.82926959e+02 3.53060823e+02 3.80614476e+02 | 3.82926959e+02 3.53060823e+02 3.80614476e+02 30 -2.28386127e+03 1.03814535e+03 -4.20301345e+02 | -2.28386127e+03 1.03814535e+03 -4.20301345e+02 31 1.15791556e+03 -9.66026605e+02 -1.52092445e+02 | 1.15791556e+03 -9.66026605e+02 -1.52092445e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fl, PBC = TTF (Configuration in file "config-Fl-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8041.933080963292 2^p V(r_1,...,r_N) = 8041.933080963304 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.24981384e+03 1.92465671e+03 -1.73607978e+03 | -1.24981384e+03 1.92465671e+03 -1.73607978e+03 1 7.03504927e+03 -1.49773463e+03 -6.58846847e+03 | 7.03504927e+03 -1.49773463e+03 -6.58846847e+03 2 9.54833385e+02 1.38549831e+03 1.49271159e+03 | 9.54833385e+02 1.38549831e+03 1.49271159e+03 3 -6.74006881e+03 -1.81242039e+03 6.83183666e+03 | -6.74006881e+03 -1.81242039e+03 6.83183666e+03 4 -1.24981384e+03 1.92465671e+03 -1.73607978e+03 | -1.24981384e+03 1.92465671e+03 -1.73607978e+03 5 7.03504927e+03 -1.49773463e+03 -6.58846847e+03 | 7.03504927e+03 -1.49773463e+03 -6.58846847e+03 6 9.54833385e+02 1.38549831e+03 1.49271159e+03 | 9.54833385e+02 1.38549831e+03 1.49271159e+03 7 -6.74006881e+03 -1.81242039e+03 6.83183666e+03 | -6.74006881e+03 -1.81242039e+03 6.83183666e+03 8 -1.24981384e+03 1.92465671e+03 -1.73607978e+03 | -1.24981384e+03 1.92465671e+03 -1.73607978e+03 9 7.03504927e+03 -1.49773463e+03 -6.58846847e+03 | 7.03504927e+03 -1.49773463e+03 -6.58846847e+03 10 9.54833385e+02 1.38549831e+03 1.49271159e+03 | 9.54833385e+02 1.38549831e+03 1.49271159e+03 11 -6.74006881e+03 -1.81242039e+03 6.83183666e+03 | -6.74006881e+03 -1.81242039e+03 6.83183666e+03 12 -1.24981384e+03 1.92465671e+03 -1.73607978e+03 | -1.24981384e+03 1.92465671e+03 -1.73607978e+03 13 7.03504927e+03 -1.49773463e+03 -6.58846847e+03 | 7.03504927e+03 -1.49773463e+03 -6.58846847e+03 14 9.54833385e+02 1.38549831e+03 1.49271159e+03 | 9.54833385e+02 1.38549831e+03 1.49271159e+03 15 -6.74006881e+03 -1.81242039e+03 6.83183666e+03 | -6.74006881e+03 -1.81242039e+03 6.83183666e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fl, PBC = TFT (Configuration in file "config-Fl-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 20354.31534584955 2^p V(r_1,...,r_N) = 20354.315345849354 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.49380553e+03 -1.33175368e+04 1.56912451e+04 | -4.49380553e+03 -1.33175368e+04 1.56912451e+04 1 5.19998647e+03 3.27884563e+03 3.68161884e+03 | 5.19998647e+03 3.27884563e+03 3.68161884e+03 2 9.41172441e+03 -8.47991229e+03 -4.46894173e+03 | 9.41172441e+03 -8.47991229e+03 -4.46894173e+03 3 -1.01179053e+04 1.85186035e+04 -1.49039222e+04 | -1.01179053e+04 1.85186035e+04 -1.49039222e+04 4 -4.49380553e+03 -1.33175368e+04 1.56912451e+04 | -4.49380553e+03 -1.33175368e+04 1.56912451e+04 5 5.19998647e+03 3.27884563e+03 3.68161884e+03 | 5.19998647e+03 3.27884563e+03 3.68161884e+03 6 9.41172441e+03 -8.47991229e+03 -4.46894173e+03 | 9.41172441e+03 -8.47991229e+03 -4.46894173e+03 7 -1.01179053e+04 1.85186035e+04 -1.49039222e+04 | -1.01179053e+04 1.85186035e+04 -1.49039222e+04 8 -4.49380553e+03 -1.33175368e+04 1.56912451e+04 | -4.49380553e+03 -1.33175368e+04 1.56912451e+04 9 5.19998647e+03 3.27884563e+03 3.68161884e+03 | 5.19998647e+03 3.27884563e+03 3.68161884e+03 10 9.41172441e+03 -8.47991229e+03 -4.46894173e+03 | 9.41172441e+03 -8.47991229e+03 -4.46894173e+03 11 -1.01179053e+04 1.85186035e+04 -1.49039222e+04 | -1.01179053e+04 1.85186035e+04 -1.49039222e+04 12 -4.49380553e+03 -1.33175368e+04 1.56912451e+04 | -4.49380553e+03 -1.33175368e+04 1.56912451e+04 13 5.19998647e+03 3.27884563e+03 3.68161884e+03 | 5.19998647e+03 3.27884563e+03 3.68161884e+03 14 9.41172441e+03 -8.47991229e+03 -4.46894173e+03 | 9.41172441e+03 -8.47991229e+03 -4.46894173e+03 15 -1.01179053e+04 1.85186035e+04 -1.49039222e+04 | -1.01179053e+04 1.85186035e+04 -1.49039222e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fl, PBC = TFF (Configuration in file "config-Fl-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3420.391510305491 2^p V(r_1,...,r_N) = 3420.3915103054933 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.54937088e+03 -8.36369237e+02 -1.92432575e+03 | 1.54937088e+03 -8.36369237e+02 -1.92432575e+03 1 2.28507942e+03 2.71898634e+03 -6.33806312e+03 | 2.28507942e+03 2.71898634e+03 -6.33806312e+03 2 -6.91364506e+02 -3.07374326e+03 4.73923331e+03 | -6.91364506e+02 -3.07374326e+03 4.73923331e+03 3 -3.14308579e+03 1.19112616e+03 3.52315555e+03 | -3.14308579e+03 1.19112616e+03 3.52315555e+03 4 1.54937088e+03 -8.36369237e+02 -1.92432575e+03 | 1.54937088e+03 -8.36369237e+02 -1.92432575e+03 5 2.28507942e+03 2.71898634e+03 -6.33806312e+03 | 2.28507942e+03 2.71898634e+03 -6.33806312e+03 6 -6.91364506e+02 -3.07374326e+03 4.73923331e+03 | -6.91364506e+02 -3.07374326e+03 4.73923331e+03 7 -3.14308579e+03 1.19112616e+03 3.52315555e+03 | -3.14308579e+03 1.19112616e+03 3.52315555e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fl, PBC = FTT (Configuration in file "config-Fl-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6376.7658390453635 2^p V(r_1,...,r_N) = 6376.765839045383 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.16751915e+03 2.58394461e+03 -1.56135923e+03 | -4.16751915e+03 2.58394461e+03 -1.56135923e+03 1 2.75841011e+03 -4.43823941e+03 -2.97184310e+03 | 2.75841011e+03 -4.43823941e+03 -2.97184310e+03 2 2.51899909e+03 1.97316983e+03 3.32363166e+03 | 2.51899909e+03 1.97316983e+03 3.32363166e+03 3 -1.10989005e+03 -1.18875028e+02 1.20957068e+03 | -1.10989005e+03 -1.18875028e+02 1.20957068e+03 4 -4.16751915e+03 2.58394461e+03 -1.56135923e+03 | -4.16751915e+03 2.58394461e+03 -1.56135923e+03 5 2.75841011e+03 -4.43823941e+03 -2.97184310e+03 | 2.75841011e+03 -4.43823941e+03 -2.97184310e+03 6 2.51899909e+03 1.97316983e+03 3.32363166e+03 | 2.51899909e+03 1.97316983e+03 3.32363166e+03 7 -1.10989005e+03 -1.18875028e+02 1.20957068e+03 | -1.10989005e+03 -1.18875028e+02 1.20957068e+03 8 -4.16751915e+03 2.58394461e+03 -1.56135923e+03 | -4.16751915e+03 2.58394461e+03 -1.56135923e+03 9 2.75841011e+03 -4.43823941e+03 -2.97184310e+03 | 2.75841011e+03 -4.43823941e+03 -2.97184310e+03 10 2.51899909e+03 1.97316983e+03 3.32363166e+03 | 2.51899909e+03 1.97316983e+03 3.32363166e+03 11 -1.10989005e+03 -1.18875028e+02 1.20957068e+03 | -1.10989005e+03 -1.18875028e+02 1.20957068e+03 12 -4.16751915e+03 2.58394461e+03 -1.56135923e+03 | -4.16751915e+03 2.58394461e+03 -1.56135923e+03 13 2.75841011e+03 -4.43823941e+03 -2.97184310e+03 | 2.75841011e+03 -4.43823941e+03 -2.97184310e+03 14 2.51899909e+03 1.97316983e+03 3.32363166e+03 | 2.51899909e+03 1.97316983e+03 3.32363166e+03 15 -1.10989005e+03 -1.18875028e+02 1.20957068e+03 | -1.10989005e+03 -1.18875028e+02 1.20957068e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fl, PBC = FTF (Configuration in file "config-Fl-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1368.820773388562 2^p V(r_1,...,r_N) = 1368.8207733885606 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.51456897e+03 -1.09419311e+03 -1.67626666e+03 | -1.51456897e+03 -1.09419311e+03 -1.67626666e+03 1 7.53067159e+02 1.12579297e+03 -9.24617699e+02 | 7.53067159e+02 1.12579297e+03 -9.24617699e+02 2 1.16506880e+03 -9.43896971e+02 1.53555041e+03 | 1.16506880e+03 -9.43896971e+02 1.53555041e+03 3 -4.03566995e+02 9.12297109e+02 1.06533395e+03 | -4.03566995e+02 9.12297109e+02 1.06533395e+03 4 -1.51456897e+03 -1.09419311e+03 -1.67626666e+03 | -1.51456897e+03 -1.09419311e+03 -1.67626666e+03 5 7.53067159e+02 1.12579297e+03 -9.24617699e+02 | 7.53067159e+02 1.12579297e+03 -9.24617699e+02 6 1.16506880e+03 -9.43896971e+02 1.53555041e+03 | 1.16506880e+03 -9.43896971e+02 1.53555041e+03 7 -4.03566995e+02 9.12297109e+02 1.06533395e+03 | -4.03566995e+02 9.12297109e+02 1.06533395e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fl, PBC = FFT (Configuration in file "config-Fl-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1712.8962637968202 2^p V(r_1,...,r_N) = 1712.8962637968207 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.83506108e+03 -6.46944735e+02 1.57368549e+03 | -1.83506108e+03 -6.46944735e+02 1.57368549e+03 1 7.67495776e+02 1.00864244e+03 8.03071760e+02 | 7.67495776e+02 1.00864244e+03 8.03071760e+02 2 2.34835923e+03 -1.80363771e+03 -1.96072465e+03 | 2.34835923e+03 -1.80363771e+03 -1.96072465e+03 3 -1.28079392e+03 1.44194001e+03 -4.16032605e+02 | -1.28079392e+03 1.44194001e+03 -4.16032605e+02 4 -1.83506108e+03 -6.46944735e+02 1.57368549e+03 | -1.83506108e+03 -6.46944735e+02 1.57368549e+03 5 7.67495776e+02 1.00864244e+03 8.03071760e+02 | 7.67495776e+02 1.00864244e+03 8.03071760e+02 6 2.34835923e+03 -1.80363771e+03 -1.96072465e+03 | 2.34835923e+03 -1.80363771e+03 -1.96072465e+03 7 -1.28079392e+03 1.44194001e+03 -4.16032605e+02 | -1.28079392e+03 1.44194001e+03 -4.16032605e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fm, PBC = TTT (Configuration in file "config-Fm-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 47858.63509300314 2^p V(r_1,...,r_N) = 47858.635093002886 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.94786377e+03 7.47479554e+03 5.75834218e+03 | -3.94786377e+03 7.47479554e+03 5.75834218e+03 1 1.54632063e+03 -7.81282927e+03 3.87932900e+03 | 1.54632063e+03 -7.81282927e+03 3.87932900e+03 2 5.74497686e+03 8.34504597e+03 -6.92731427e+03 | 5.74497686e+03 8.34504597e+03 -6.92731427e+03 3 -3.34343371e+03 -8.00701223e+03 -2.71035690e+03 | -3.34343371e+03 -8.00701223e+03 -2.71035690e+03 4 -3.94786377e+03 7.47479554e+03 5.75834218e+03 | -3.94786377e+03 7.47479554e+03 5.75834218e+03 5 1.54632063e+03 -7.81282927e+03 3.87932900e+03 | 1.54632063e+03 -7.81282927e+03 3.87932900e+03 6 5.74497686e+03 8.34504597e+03 -6.92731427e+03 | 5.74497686e+03 8.34504597e+03 -6.92731427e+03 7 -3.34343371e+03 -8.00701223e+03 -2.71035690e+03 | -3.34343371e+03 -8.00701223e+03 -2.71035690e+03 8 -3.94786377e+03 7.47479554e+03 5.75834218e+03 | -3.94786377e+03 7.47479554e+03 5.75834218e+03 9 1.54632063e+03 -7.81282927e+03 3.87932900e+03 | 1.54632063e+03 -7.81282927e+03 3.87932900e+03 10 5.74497686e+03 8.34504597e+03 -6.92731427e+03 | 5.74497686e+03 8.34504597e+03 -6.92731427e+03 11 -3.34343371e+03 -8.00701223e+03 -2.71035690e+03 | -3.34343371e+03 -8.00701223e+03 -2.71035690e+03 12 -3.94786377e+03 7.47479554e+03 5.75834218e+03 | -3.94786377e+03 7.47479554e+03 5.75834218e+03 13 1.54632063e+03 -7.81282927e+03 3.87932900e+03 | 1.54632063e+03 -7.81282927e+03 3.87932900e+03 14 5.74497686e+03 8.34504597e+03 -6.92731427e+03 | 5.74497686e+03 8.34504597e+03 -6.92731427e+03 15 -3.34343371e+03 -8.00701223e+03 -2.71035690e+03 | -3.34343371e+03 -8.00701223e+03 -2.71035690e+03 16 -3.94786377e+03 7.47479554e+03 5.75834218e+03 | -3.94786377e+03 7.47479554e+03 5.75834218e+03 17 1.54632063e+03 -7.81282927e+03 3.87932900e+03 | 1.54632063e+03 -7.81282927e+03 3.87932900e+03 18 5.74497686e+03 8.34504597e+03 -6.92731427e+03 | 5.74497686e+03 8.34504597e+03 -6.92731427e+03 19 -3.34343371e+03 -8.00701223e+03 -2.71035690e+03 | -3.34343371e+03 -8.00701223e+03 -2.71035690e+03 20 -3.94786377e+03 7.47479554e+03 5.75834218e+03 | -3.94786377e+03 7.47479554e+03 5.75834218e+03 21 1.54632063e+03 -7.81282927e+03 3.87932900e+03 | 1.54632063e+03 -7.81282927e+03 3.87932900e+03 22 5.74497686e+03 8.34504597e+03 -6.92731427e+03 | 5.74497686e+03 8.34504597e+03 -6.92731427e+03 23 -3.34343371e+03 -8.00701223e+03 -2.71035690e+03 | -3.34343371e+03 -8.00701223e+03 -2.71035690e+03 24 -3.94786377e+03 7.47479554e+03 5.75834218e+03 | -3.94786377e+03 7.47479554e+03 5.75834218e+03 25 1.54632063e+03 -7.81282927e+03 3.87932900e+03 | 1.54632063e+03 -7.81282927e+03 3.87932900e+03 26 5.74497686e+03 8.34504597e+03 -6.92731427e+03 | 5.74497686e+03 8.34504597e+03 -6.92731427e+03 27 -3.34343371e+03 -8.00701223e+03 -2.71035690e+03 | -3.34343371e+03 -8.00701223e+03 -2.71035690e+03 28 -3.94786377e+03 7.47479554e+03 5.75834218e+03 | -3.94786377e+03 7.47479554e+03 5.75834218e+03 29 1.54632063e+03 -7.81282927e+03 3.87932900e+03 | 1.54632063e+03 -7.81282927e+03 3.87932900e+03 30 5.74497686e+03 8.34504597e+03 -6.92731427e+03 | 5.74497686e+03 8.34504597e+03 -6.92731427e+03 31 -3.34343371e+03 -8.00701223e+03 -2.71035690e+03 | -3.34343371e+03 -8.00701223e+03 -2.71035690e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fm, PBC = TTF (Configuration in file "config-Fm-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 18705.785946035903 2^p V(r_1,...,r_N) = 18705.78594603583 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.54844801e+03 -3.84580411e+03 -4.66514237e+03 | 2.54844801e+03 -3.84580411e+03 -4.66514237e+03 1 -1.52161468e+03 6.39390438e+03 -6.16438120e+03 | -1.52161468e+03 6.39390438e+03 -6.16438120e+03 2 2.90068895e+03 -9.68292935e+03 6.02770902e+03 | 2.90068895e+03 -9.68292935e+03 6.02770902e+03 3 -3.92752228e+03 7.13482908e+03 4.80181455e+03 | -3.92752228e+03 7.13482908e+03 4.80181455e+03 4 2.54844801e+03 -3.84580411e+03 -4.66514237e+03 | 2.54844801e+03 -3.84580411e+03 -4.66514237e+03 5 -1.52161468e+03 6.39390438e+03 -6.16438120e+03 | -1.52161468e+03 6.39390438e+03 -6.16438120e+03 6 2.90068895e+03 -9.68292935e+03 6.02770902e+03 | 2.90068895e+03 -9.68292935e+03 6.02770902e+03 7 -3.92752228e+03 7.13482908e+03 4.80181455e+03 | -3.92752228e+03 7.13482908e+03 4.80181455e+03 8 2.54844801e+03 -3.84580411e+03 -4.66514237e+03 | 2.54844801e+03 -3.84580411e+03 -4.66514237e+03 9 -1.52161468e+03 6.39390438e+03 -6.16438120e+03 | -1.52161468e+03 6.39390438e+03 -6.16438120e+03 10 2.90068895e+03 -9.68292935e+03 6.02770902e+03 | 2.90068895e+03 -9.68292935e+03 6.02770902e+03 11 -3.92752228e+03 7.13482908e+03 4.80181455e+03 | -3.92752228e+03 7.13482908e+03 4.80181455e+03 12 2.54844801e+03 -3.84580411e+03 -4.66514237e+03 | 2.54844801e+03 -3.84580411e+03 -4.66514237e+03 13 -1.52161468e+03 6.39390438e+03 -6.16438120e+03 | -1.52161468e+03 6.39390438e+03 -6.16438120e+03 14 2.90068895e+03 -9.68292935e+03 6.02770902e+03 | 2.90068895e+03 -9.68292935e+03 6.02770902e+03 15 -3.92752228e+03 7.13482908e+03 4.80181455e+03 | -3.92752228e+03 7.13482908e+03 4.80181455e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fm, PBC = TFT (Configuration in file "config-Fm-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 17449.788036345217 2^p V(r_1,...,r_N) = 17449.788036345213 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.57623370e+03 -4.14648487e+03 -4.41227375e+03 | -4.57623370e+03 -4.14648487e+03 -4.41227375e+03 1 9.08687181e+02 3.99291244e+03 -1.16813450e+03 | 9.08687181e+02 3.99291244e+03 -1.16813450e+03 2 8.89469131e+03 -7.97923909e+03 4.31195396e+03 | 8.89469131e+03 -7.97923909e+03 4.31195396e+03 3 -5.22714480e+03 8.13281152e+03 1.26845429e+03 | -5.22714480e+03 8.13281152e+03 1.26845429e+03 4 -4.57623370e+03 -4.14648487e+03 -4.41227375e+03 | -4.57623370e+03 -4.14648487e+03 -4.41227375e+03 5 9.08687181e+02 3.99291244e+03 -1.16813450e+03 | 9.08687181e+02 3.99291244e+03 -1.16813450e+03 6 8.89469131e+03 -7.97923909e+03 4.31195396e+03 | 8.89469131e+03 -7.97923909e+03 4.31195396e+03 7 -5.22714480e+03 8.13281152e+03 1.26845429e+03 | -5.22714480e+03 8.13281152e+03 1.26845429e+03 8 -4.57623370e+03 -4.14648487e+03 -4.41227375e+03 | -4.57623370e+03 -4.14648487e+03 -4.41227375e+03 9 9.08687181e+02 3.99291244e+03 -1.16813450e+03 | 9.08687181e+02 3.99291244e+03 -1.16813450e+03 10 8.89469131e+03 -7.97923909e+03 4.31195396e+03 | 8.89469131e+03 -7.97923909e+03 4.31195396e+03 11 -5.22714480e+03 8.13281152e+03 1.26845429e+03 | -5.22714480e+03 8.13281152e+03 1.26845429e+03 12 -4.57623370e+03 -4.14648487e+03 -4.41227375e+03 | -4.57623370e+03 -4.14648487e+03 -4.41227375e+03 13 9.08687181e+02 3.99291244e+03 -1.16813450e+03 | 9.08687181e+02 3.99291244e+03 -1.16813450e+03 14 8.89469131e+03 -7.97923909e+03 4.31195396e+03 | 8.89469131e+03 -7.97923909e+03 4.31195396e+03 15 -5.22714480e+03 8.13281152e+03 1.26845429e+03 | -5.22714480e+03 8.13281152e+03 1.26845429e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fm, PBC = TFF (Configuration in file "config-Fm-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 29840.17662337576 2^p V(r_1,...,r_N) = 29840.176623375773 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.35712606e+03 -9.13883993e+03 -1.09648486e+04 | -8.35712606e+03 -9.13883993e+03 -1.09648486e+04 1 6.80049608e+04 1.36008376e+04 -5.94735087e+04 | 6.80049608e+04 1.36008376e+04 -5.94735087e+04 2 6.68836468e+03 -4.74271770e+03 8.14165177e+03 | 6.68836468e+03 -4.74271770e+03 8.14165177e+03 3 -6.63361994e+04 2.80720007e+02 6.22967055e+04 | -6.63361994e+04 2.80720007e+02 6.22967055e+04 4 -8.35712606e+03 -9.13883993e+03 -1.09648486e+04 | -8.35712606e+03 -9.13883993e+03 -1.09648486e+04 5 6.80049608e+04 1.36008376e+04 -5.94735087e+04 | 6.80049608e+04 1.36008376e+04 -5.94735087e+04 6 6.68836468e+03 -4.74271770e+03 8.14165177e+03 | 6.68836468e+03 -4.74271770e+03 8.14165177e+03 7 -6.63361994e+04 2.80720007e+02 6.22967055e+04 | -6.63361994e+04 2.80720007e+02 6.22967055e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fm, PBC = FTT (Configuration in file "config-Fm-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 17960.160950607158 2^p V(r_1,...,r_N) = 17960.16095060705 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.70291912e+03 4.88751529e+03 -2.18841042e+01 | -6.70291912e+03 4.88751529e+03 -2.18841042e+01 1 8.85397196e+03 -8.34951300e+03 6.12069242e+03 | 8.85397196e+03 -8.34951300e+03 6.12069242e+03 2 3.27852182e+03 4.56010431e+03 -4.57994717e+03 | 3.27852182e+03 4.56010431e+03 -4.57994717e+03 3 -5.42957467e+03 -1.09810660e+03 -1.51886115e+03 | -5.42957467e+03 -1.09810660e+03 -1.51886115e+03 4 -6.70291912e+03 4.88751529e+03 -2.18841042e+01 | -6.70291912e+03 4.88751529e+03 -2.18841042e+01 5 8.85397196e+03 -8.34951300e+03 6.12069242e+03 | 8.85397196e+03 -8.34951300e+03 6.12069242e+03 6 3.27852182e+03 4.56010431e+03 -4.57994717e+03 | 3.27852182e+03 4.56010431e+03 -4.57994717e+03 7 -5.42957467e+03 -1.09810660e+03 -1.51886115e+03 | -5.42957467e+03 -1.09810660e+03 -1.51886115e+03 8 -6.70291912e+03 4.88751529e+03 -2.18841042e+01 | -6.70291912e+03 4.88751529e+03 -2.18841042e+01 9 8.85397196e+03 -8.34951300e+03 6.12069242e+03 | 8.85397196e+03 -8.34951300e+03 6.12069242e+03 10 3.27852182e+03 4.56010431e+03 -4.57994717e+03 | 3.27852182e+03 4.56010431e+03 -4.57994717e+03 11 -5.42957467e+03 -1.09810660e+03 -1.51886115e+03 | -5.42957467e+03 -1.09810660e+03 -1.51886115e+03 12 -6.70291912e+03 4.88751529e+03 -2.18841042e+01 | -6.70291912e+03 4.88751529e+03 -2.18841042e+01 13 8.85397196e+03 -8.34951300e+03 6.12069242e+03 | 8.85397196e+03 -8.34951300e+03 6.12069242e+03 14 3.27852182e+03 4.56010431e+03 -4.57994717e+03 | 3.27852182e+03 4.56010431e+03 -4.57994717e+03 15 -5.42957467e+03 -1.09810660e+03 -1.51886115e+03 | -5.42957467e+03 -1.09810660e+03 -1.51886115e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fm, PBC = FTF (Configuration in file "config-Fm-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 12990.884688248492 2^p V(r_1,...,r_N) = 12990.88468824849 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.98460398e+03 5.30740014e+03 -1.52485082e+04 | -9.98460398e+03 5.30740014e+03 -1.52485082e+04 1 5.48822893e+03 -2.16796494e+03 -6.75916870e+03 | 5.48822893e+03 -2.16796494e+03 -6.75916870e+03 2 1.21548762e+04 4.40687684e+03 1.05736448e+04 | 1.21548762e+04 4.40687684e+03 1.05736448e+04 3 -7.65850116e+03 -7.54631204e+03 1.14340321e+04 | -7.65850116e+03 -7.54631204e+03 1.14340321e+04 4 -9.98460398e+03 5.30740014e+03 -1.52485082e+04 | -9.98460398e+03 5.30740014e+03 -1.52485082e+04 5 5.48822893e+03 -2.16796494e+03 -6.75916870e+03 | 5.48822893e+03 -2.16796494e+03 -6.75916870e+03 6 1.21548762e+04 4.40687684e+03 1.05736448e+04 | 1.21548762e+04 4.40687684e+03 1.05736448e+04 7 -7.65850116e+03 -7.54631204e+03 1.14340321e+04 | -7.65850116e+03 -7.54631204e+03 1.14340321e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fm, PBC = FFT (Configuration in file "config-Fm-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 20522.277082799905 2^p V(r_1,...,r_N) = 20522.277082799887 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.07446005e+04 -3.94398396e+04 -3.48824887e+04 | -1.07446005e+04 -3.94398396e+04 -3.48824887e+04 1 8.27024279e+03 6.34795242e+03 -7.87845190e+03 | 8.27024279e+03 6.34795242e+03 -7.87845190e+03 2 5.86504247e+03 -7.03176599e+03 4.51169484e+03 | 5.86504247e+03 -7.03176599e+03 4.51169484e+03 3 -3.39068471e+03 4.01236531e+04 3.82492458e+04 | -3.39068471e+03 4.01236531e+04 3.82492458e+04 4 -1.07446005e+04 -3.94398396e+04 -3.48824887e+04 | -1.07446005e+04 -3.94398396e+04 -3.48824887e+04 5 8.27024279e+03 6.34795242e+03 -7.87845190e+03 | 8.27024279e+03 6.34795242e+03 -7.87845190e+03 6 5.86504247e+03 -7.03176599e+03 4.51169484e+03 | 5.86504247e+03 -7.03176599e+03 4.51169484e+03 7 -3.39068471e+03 4.01236531e+04 3.82492458e+04 | -3.39068471e+03 4.01236531e+04 3.82492458e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fr, PBC = TTT (Configuration in file "config-Fr-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7746704.412959171 2^p V(r_1,...,r_N) = 7746704.412958574 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.57223720e+05 -6.78048235e+05 1.28173793e+06 | 9.57223720e+05 -6.78048235e+05 1.28173793e+06 1 -7.64739789e+05 3.24077410e+05 4.12157233e+05 | -7.64739789e+05 3.24077410e+05 4.12157233e+05 2 -1.50165377e+06 -4.47260096e+04 -8.25749710e+05 | -1.50165377e+06 -4.47260096e+04 -8.25749710e+05 3 1.30916984e+06 3.98696835e+05 -8.68145450e+05 | 1.30916984e+06 3.98696835e+05 -8.68145450e+05 4 9.57223720e+05 -6.78048235e+05 1.28173793e+06 | 9.57223720e+05 -6.78048235e+05 1.28173793e+06 5 -7.64739789e+05 3.24077410e+05 4.12157233e+05 | -7.64739789e+05 3.24077410e+05 4.12157233e+05 6 -1.50165377e+06 -4.47260096e+04 -8.25749710e+05 | -1.50165377e+06 -4.47260096e+04 -8.25749710e+05 7 1.30916984e+06 3.98696835e+05 -8.68145450e+05 | 1.30916984e+06 3.98696835e+05 -8.68145450e+05 8 9.57223720e+05 -6.78048235e+05 1.28173793e+06 | 9.57223720e+05 -6.78048235e+05 1.28173793e+06 9 -7.64739789e+05 3.24077410e+05 4.12157233e+05 | -7.64739789e+05 3.24077410e+05 4.12157233e+05 10 -1.50165377e+06 -4.47260096e+04 -8.25749710e+05 | -1.50165377e+06 -4.47260096e+04 -8.25749710e+05 11 1.30916984e+06 3.98696835e+05 -8.68145450e+05 | 1.30916984e+06 3.98696835e+05 -8.68145450e+05 12 9.57223720e+05 -6.78048235e+05 1.28173793e+06 | 9.57223720e+05 -6.78048235e+05 1.28173793e+06 13 -7.64739789e+05 3.24077410e+05 4.12157233e+05 | -7.64739789e+05 3.24077410e+05 4.12157233e+05 14 -1.50165377e+06 -4.47260096e+04 -8.25749710e+05 | -1.50165377e+06 -4.47260096e+04 -8.25749710e+05 15 1.30916984e+06 3.98696835e+05 -8.68145450e+05 | 1.30916984e+06 3.98696835e+05 -8.68145450e+05 16 9.57223720e+05 -6.78048235e+05 1.28173793e+06 | 9.57223720e+05 -6.78048235e+05 1.28173793e+06 17 -7.64739789e+05 3.24077410e+05 4.12157233e+05 | -7.64739789e+05 3.24077410e+05 4.12157233e+05 18 -1.50165377e+06 -4.47260096e+04 -8.25749710e+05 | -1.50165377e+06 -4.47260096e+04 -8.25749710e+05 19 1.30916984e+06 3.98696835e+05 -8.68145450e+05 | 1.30916984e+06 3.98696835e+05 -8.68145450e+05 20 9.57223720e+05 -6.78048235e+05 1.28173793e+06 | 9.57223720e+05 -6.78048235e+05 1.28173793e+06 21 -7.64739789e+05 3.24077410e+05 4.12157233e+05 | -7.64739789e+05 3.24077410e+05 4.12157233e+05 22 -1.50165377e+06 -4.47260096e+04 -8.25749710e+05 | -1.50165377e+06 -4.47260096e+04 -8.25749710e+05 23 1.30916984e+06 3.98696835e+05 -8.68145450e+05 | 1.30916984e+06 3.98696835e+05 -8.68145450e+05 24 9.57223720e+05 -6.78048235e+05 1.28173793e+06 | 9.57223720e+05 -6.78048235e+05 1.28173793e+06 25 -7.64739789e+05 3.24077410e+05 4.12157233e+05 | -7.64739789e+05 3.24077410e+05 4.12157233e+05 26 -1.50165377e+06 -4.47260096e+04 -8.25749710e+05 | -1.50165377e+06 -4.47260096e+04 -8.25749710e+05 27 1.30916984e+06 3.98696835e+05 -8.68145450e+05 | 1.30916984e+06 3.98696835e+05 -8.68145450e+05 28 9.57223720e+05 -6.78048235e+05 1.28173793e+06 | 9.57223720e+05 -6.78048235e+05 1.28173793e+06 29 -7.64739789e+05 3.24077410e+05 4.12157233e+05 | -7.64739789e+05 3.24077410e+05 4.12157233e+05 30 -1.50165377e+06 -4.47260096e+04 -8.25749710e+05 | -1.50165377e+06 -4.47260096e+04 -8.25749710e+05 31 1.30916984e+06 3.98696835e+05 -8.68145450e+05 | 1.30916984e+06 3.98696835e+05 -8.68145450e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fr, PBC = TTF (Configuration in file "config-Fr-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1989257.9008143463 2^p V(r_1,...,r_N) = 1989257.900814345 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.27419298e+05 8.75614321e+05 -5.20312048e+05 | -7.27419298e+05 8.75614321e+05 -5.20312048e+05 1 7.35738276e+05 -6.67232506e+05 -3.90041131e+05 | 7.35738276e+05 -6.67232506e+05 -3.90041131e+05 2 2.37859542e+05 3.37374798e+05 3.87955187e+05 | 2.37859542e+05 3.37374798e+05 3.87955187e+05 3 -2.46178520e+05 -5.45756614e+05 5.22397991e+05 | -2.46178520e+05 -5.45756614e+05 5.22397991e+05 4 -7.27419298e+05 8.75614321e+05 -5.20312048e+05 | -7.27419298e+05 8.75614321e+05 -5.20312048e+05 5 7.35738276e+05 -6.67232506e+05 -3.90041131e+05 | 7.35738276e+05 -6.67232506e+05 -3.90041131e+05 6 2.37859542e+05 3.37374798e+05 3.87955187e+05 | 2.37859542e+05 3.37374798e+05 3.87955187e+05 7 -2.46178520e+05 -5.45756614e+05 5.22397991e+05 | -2.46178520e+05 -5.45756614e+05 5.22397991e+05 8 -7.27419298e+05 8.75614321e+05 -5.20312048e+05 | -7.27419298e+05 8.75614321e+05 -5.20312048e+05 9 7.35738276e+05 -6.67232506e+05 -3.90041131e+05 | 7.35738276e+05 -6.67232506e+05 -3.90041131e+05 10 2.37859542e+05 3.37374798e+05 3.87955187e+05 | 2.37859542e+05 3.37374798e+05 3.87955187e+05 11 -2.46178520e+05 -5.45756614e+05 5.22397991e+05 | -2.46178520e+05 -5.45756614e+05 5.22397991e+05 12 -7.27419298e+05 8.75614321e+05 -5.20312048e+05 | -7.27419298e+05 8.75614321e+05 -5.20312048e+05 13 7.35738276e+05 -6.67232506e+05 -3.90041131e+05 | 7.35738276e+05 -6.67232506e+05 -3.90041131e+05 14 2.37859542e+05 3.37374798e+05 3.87955187e+05 | 2.37859542e+05 3.37374798e+05 3.87955187e+05 15 -2.46178520e+05 -5.45756614e+05 5.22397991e+05 | -2.46178520e+05 -5.45756614e+05 5.22397991e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fr, PBC = TFT (Configuration in file "config-Fr-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4927620.4130420275 2^p V(r_1,...,r_N) = 4927620.413042001 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.76116356e+06 1.37997567e+05 4.16567915e+06 | -3.76116356e+06 1.37997567e+05 4.16567915e+06 1 -4.84055354e+05 9.02931326e+05 9.13494855e+05 | -4.84055354e+05 9.02931326e+05 9.13494855e+05 2 3.65038952e+06 -1.41217843e+06 -4.52721240e+06 | 3.65038952e+06 -1.41217843e+06 -4.52721240e+06 3 5.94829398e+05 3.71249536e+05 -5.51961603e+05 | 5.94829398e+05 3.71249536e+05 -5.51961603e+05 4 -3.76116356e+06 1.37997567e+05 4.16567915e+06 | -3.76116356e+06 1.37997567e+05 4.16567915e+06 5 -4.84055354e+05 9.02931326e+05 9.13494855e+05 | -4.84055354e+05 9.02931326e+05 9.13494855e+05 6 3.65038952e+06 -1.41217843e+06 -4.52721240e+06 | 3.65038952e+06 -1.41217843e+06 -4.52721240e+06 7 5.94829398e+05 3.71249536e+05 -5.51961603e+05 | 5.94829398e+05 3.71249536e+05 -5.51961603e+05 8 -3.76116356e+06 1.37997567e+05 4.16567915e+06 | -3.76116356e+06 1.37997567e+05 4.16567915e+06 9 -4.84055354e+05 9.02931326e+05 9.13494855e+05 | -4.84055354e+05 9.02931326e+05 9.13494855e+05 10 3.65038952e+06 -1.41217843e+06 -4.52721240e+06 | 3.65038952e+06 -1.41217843e+06 -4.52721240e+06 11 5.94829398e+05 3.71249536e+05 -5.51961603e+05 | 5.94829398e+05 3.71249536e+05 -5.51961603e+05 12 -3.76116356e+06 1.37997567e+05 4.16567915e+06 | -3.76116356e+06 1.37997567e+05 4.16567915e+06 13 -4.84055354e+05 9.02931326e+05 9.13494855e+05 | -4.84055354e+05 9.02931326e+05 9.13494855e+05 14 3.65038952e+06 -1.41217843e+06 -4.52721240e+06 | 3.65038952e+06 -1.41217843e+06 -4.52721240e+06 15 5.94829398e+05 3.71249536e+05 -5.51961603e+05 | 5.94829398e+05 3.71249536e+05 -5.51961603e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fr, PBC = TFF (Configuration in file "config-Fr-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 644058.769032959 2^p V(r_1,...,r_N) = 644058.7690329608 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.31549890e+05 -2.94718139e+05 -6.52372870e+05 | 2.31549890e+05 -2.94718139e+05 -6.52372870e+05 1 9.36047252e+04 4.13814694e+05 -2.27386670e+05 | 9.36047252e+04 4.13814694e+05 -2.27386670e+05 2 -3.93321484e+05 -3.87129907e+05 6.63469457e+05 | -3.93321484e+05 -3.87129907e+05 6.63469457e+05 3 6.81668694e+04 2.68033353e+05 2.16290083e+05 | 6.81668694e+04 2.68033353e+05 2.16290083e+05 4 2.31549890e+05 -2.94718139e+05 -6.52372870e+05 | 2.31549890e+05 -2.94718139e+05 -6.52372870e+05 5 9.36047252e+04 4.13814694e+05 -2.27386670e+05 | 9.36047252e+04 4.13814694e+05 -2.27386670e+05 6 -3.93321484e+05 -3.87129907e+05 6.63469457e+05 | -3.93321484e+05 -3.87129907e+05 6.63469457e+05 7 6.81668694e+04 2.68033353e+05 2.16290083e+05 | 6.81668694e+04 2.68033353e+05 2.16290083e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fr, PBC = FTT (Configuration in file "config-Fr-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8024359.042176151 2^p V(r_1,...,r_N) = 8024359.0421761125 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.87286332e+06 2.65986823e+06 6.86424618e+05 | -2.87286332e+06 2.65986823e+06 6.86424618e+05 1 3.43681738e+06 -6.40211228e+06 5.52816993e+06 | 3.43681738e+06 -6.40211228e+06 5.52816993e+06 2 1.73776373e+06 4.97256726e+06 -4.78831442e+06 | 1.73776373e+06 4.97256726e+06 -4.78831442e+06 3 -2.30171779e+06 -1.23032321e+06 -1.42628013e+06 | -2.30171779e+06 -1.23032321e+06 -1.42628013e+06 4 -2.87286332e+06 2.65986823e+06 6.86424618e+05 | -2.87286332e+06 2.65986823e+06 6.86424618e+05 5 3.43681738e+06 -6.40211228e+06 5.52816993e+06 | 3.43681738e+06 -6.40211228e+06 5.52816993e+06 6 1.73776373e+06 4.97256726e+06 -4.78831442e+06 | 1.73776373e+06 4.97256726e+06 -4.78831442e+06 7 -2.30171779e+06 -1.23032321e+06 -1.42628013e+06 | -2.30171779e+06 -1.23032321e+06 -1.42628013e+06 8 -2.87286332e+06 2.65986823e+06 6.86424618e+05 | -2.87286332e+06 2.65986823e+06 6.86424618e+05 9 3.43681738e+06 -6.40211228e+06 5.52816993e+06 | 3.43681738e+06 -6.40211228e+06 5.52816993e+06 10 1.73776373e+06 4.97256726e+06 -4.78831442e+06 | 1.73776373e+06 4.97256726e+06 -4.78831442e+06 11 -2.30171779e+06 -1.23032321e+06 -1.42628013e+06 | -2.30171779e+06 -1.23032321e+06 -1.42628013e+06 12 -2.87286332e+06 2.65986823e+06 6.86424618e+05 | -2.87286332e+06 2.65986823e+06 6.86424618e+05 13 3.43681738e+06 -6.40211228e+06 5.52816993e+06 | 3.43681738e+06 -6.40211228e+06 5.52816993e+06 14 1.73776373e+06 4.97256726e+06 -4.78831442e+06 | 1.73776373e+06 4.97256726e+06 -4.78831442e+06 15 -2.30171779e+06 -1.23032321e+06 -1.42628013e+06 | -2.30171779e+06 -1.23032321e+06 -1.42628013e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fr, PBC = FTF (Configuration in file "config-Fr-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2143558.83344816 2^p V(r_1,...,r_N) = 2143558.833448159 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.07772137e+06 2.30994682e+06 -1.31795382e+06 | -3.07772137e+06 2.30994682e+06 -1.31795382e+06 1 2.29557775e+06 -2.57338939e+06 -6.98386473e+05 | 2.29557775e+06 -2.57338939e+06 -6.98386473e+05 2 2.08583600e+06 1.47166365e+06 1.26104364e+06 | 2.08583600e+06 1.47166365e+06 1.26104364e+06 3 -1.30369237e+06 -1.20822108e+06 7.55296650e+05 | -1.30369237e+06 -1.20822108e+06 7.55296650e+05 4 -3.07772137e+06 2.30994682e+06 -1.31795382e+06 | -3.07772137e+06 2.30994682e+06 -1.31795382e+06 5 2.29557775e+06 -2.57338939e+06 -6.98386473e+05 | 2.29557775e+06 -2.57338939e+06 -6.98386473e+05 6 2.08583600e+06 1.47166365e+06 1.26104364e+06 | 2.08583600e+06 1.47166365e+06 1.26104364e+06 7 -1.30369237e+06 -1.20822108e+06 7.55296650e+05 | -1.30369237e+06 -1.20822108e+06 7.55296650e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fr, PBC = FFT (Configuration in file "config-Fr-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2246282.297494362 2^p V(r_1,...,r_N) = 2246282.297494356 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.99771432e+06 -9.62459232e+05 1.92615986e+06 | -1.99771432e+06 -9.62459232e+05 1.92615986e+06 1 5.73372008e+05 9.52814309e+05 8.61628687e+05 | 5.73372008e+05 9.52814309e+05 8.61628687e+05 2 3.74426762e+06 -2.44799945e+06 -1.39786698e+06 | 3.74426762e+06 -2.44799945e+06 -1.39786698e+06 3 -2.31992531e+06 2.45764437e+06 -1.38992156e+06 | -2.31992531e+06 2.45764437e+06 -1.38992156e+06 4 -1.99771432e+06 -9.62459232e+05 1.92615986e+06 | -1.99771432e+06 -9.62459232e+05 1.92615986e+06 5 5.73372008e+05 9.52814309e+05 8.61628687e+05 | 5.73372008e+05 9.52814309e+05 8.61628687e+05 6 3.74426762e+06 -2.44799945e+06 -1.39786698e+06 | 3.74426762e+06 -2.44799945e+06 -1.39786698e+06 7 -2.31992531e+06 2.45764437e+06 -1.38992156e+06 | -2.31992531e+06 2.45764437e+06 -1.38992156e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = TTT (Configuration in file "config-Ga-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1018.7687722828582 2^p V(r_1,...,r_N) = 1018.7687722829 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.80118444e+01 -2.70842276e+02 2.52144822e+02 | -2.80118444e+01 -2.70842276e+02 2.52144822e+02 1 1.81226830e+02 -7.51222238e+00 2.99840689e+02 | 1.81226830e+02 -7.51222238e+00 2.99840689e+02 2 1.22676099e+02 -9.65960612e+01 -1.34918727e+02 | 1.22676099e+02 -9.65960612e+01 -1.34918727e+02 3 -2.75891084e+02 3.74950560e+02 -4.17066784e+02 | -2.75891084e+02 3.74950560e+02 -4.17066784e+02 4 -2.80118444e+01 -2.70842276e+02 2.52144822e+02 | -2.80118444e+01 -2.70842276e+02 2.52144822e+02 5 1.81226830e+02 -7.51222238e+00 2.99840689e+02 | 1.81226830e+02 -7.51222238e+00 2.99840689e+02 6 1.22676099e+02 -9.65960612e+01 -1.34918727e+02 | 1.22676099e+02 -9.65960612e+01 -1.34918727e+02 7 -2.75891084e+02 3.74950560e+02 -4.17066784e+02 | -2.75891084e+02 3.74950560e+02 -4.17066784e+02 8 -2.80118444e+01 -2.70842276e+02 2.52144822e+02 | -2.80118444e+01 -2.70842276e+02 2.52144822e+02 9 1.81226830e+02 -7.51222238e+00 2.99840689e+02 | 1.81226830e+02 -7.51222238e+00 2.99840689e+02 10 1.22676099e+02 -9.65960612e+01 -1.34918727e+02 | 1.22676099e+02 -9.65960612e+01 -1.34918727e+02 11 -2.75891084e+02 3.74950560e+02 -4.17066784e+02 | -2.75891084e+02 3.74950560e+02 -4.17066784e+02 12 -2.80118444e+01 -2.70842276e+02 2.52144822e+02 | -2.80118444e+01 -2.70842276e+02 2.52144822e+02 13 1.81226830e+02 -7.51222238e+00 2.99840689e+02 | 1.81226830e+02 -7.51222238e+00 2.99840689e+02 14 1.22676099e+02 -9.65960612e+01 -1.34918727e+02 | 1.22676099e+02 -9.65960612e+01 -1.34918727e+02 15 -2.75891084e+02 3.74950560e+02 -4.17066784e+02 | -2.75891084e+02 3.74950560e+02 -4.17066784e+02 16 -2.80118444e+01 -2.70842276e+02 2.52144822e+02 | -2.80118444e+01 -2.70842276e+02 2.52144822e+02 17 1.81226830e+02 -7.51222238e+00 2.99840689e+02 | 1.81226830e+02 -7.51222238e+00 2.99840689e+02 18 1.22676099e+02 -9.65960612e+01 -1.34918727e+02 | 1.22676099e+02 -9.65960612e+01 -1.34918727e+02 19 -2.75891084e+02 3.74950560e+02 -4.17066784e+02 | -2.75891084e+02 3.74950560e+02 -4.17066784e+02 20 -2.80118444e+01 -2.70842276e+02 2.52144822e+02 | -2.80118444e+01 -2.70842276e+02 2.52144822e+02 21 1.81226830e+02 -7.51222238e+00 2.99840689e+02 | 1.81226830e+02 -7.51222238e+00 2.99840689e+02 22 1.22676099e+02 -9.65960612e+01 -1.34918727e+02 | 1.22676099e+02 -9.65960612e+01 -1.34918727e+02 23 -2.75891084e+02 3.74950560e+02 -4.17066784e+02 | -2.75891084e+02 3.74950560e+02 -4.17066784e+02 24 -2.80118444e+01 -2.70842276e+02 2.52144822e+02 | -2.80118444e+01 -2.70842276e+02 2.52144822e+02 25 1.81226830e+02 -7.51222238e+00 2.99840689e+02 | 1.81226830e+02 -7.51222238e+00 2.99840689e+02 26 1.22676099e+02 -9.65960612e+01 -1.34918727e+02 | 1.22676099e+02 -9.65960612e+01 -1.34918727e+02 27 -2.75891084e+02 3.74950560e+02 -4.17066784e+02 | -2.75891084e+02 3.74950560e+02 -4.17066784e+02 28 -2.80118444e+01 -2.70842276e+02 2.52144822e+02 | -2.80118444e+01 -2.70842276e+02 2.52144822e+02 29 1.81226830e+02 -7.51222238e+00 2.99840689e+02 | 1.81226830e+02 -7.51222238e+00 2.99840689e+02 30 1.22676099e+02 -9.65960612e+01 -1.34918727e+02 | 1.22676099e+02 -9.65960612e+01 -1.34918727e+02 31 -2.75891084e+02 3.74950560e+02 -4.17066784e+02 | -2.75891084e+02 3.74950560e+02 -4.17066784e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = TTF (Configuration in file "config-Ga-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 325.88144375200847 2^p V(r_1,...,r_N) = 325.8814437520063 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.05090479e+02 -7.49434562e+01 -6.23391062e+01 | 1.05090479e+02 -7.49434562e+01 -6.23391062e+01 1 -4.12683662e+01 1.59526133e+02 -1.79050441e+02 | -4.12683662e+01 1.59526133e+02 -1.79050441e+02 2 1.99629912e+02 -2.94278742e+02 1.42703164e+02 | 1.99629912e+02 -2.94278742e+02 1.42703164e+02 3 -2.63452024e+02 2.09696065e+02 9.86863836e+01 | -2.63452024e+02 2.09696065e+02 9.86863836e+01 4 1.05090479e+02 -7.49434562e+01 -6.23391062e+01 | 1.05090479e+02 -7.49434562e+01 -6.23391062e+01 5 -4.12683662e+01 1.59526133e+02 -1.79050441e+02 | -4.12683662e+01 1.59526133e+02 -1.79050441e+02 6 1.99629912e+02 -2.94278742e+02 1.42703164e+02 | 1.99629912e+02 -2.94278742e+02 1.42703164e+02 7 -2.63452024e+02 2.09696065e+02 9.86863836e+01 | -2.63452024e+02 2.09696065e+02 9.86863836e+01 8 1.05090479e+02 -7.49434562e+01 -6.23391062e+01 | 1.05090479e+02 -7.49434562e+01 -6.23391062e+01 9 -4.12683662e+01 1.59526133e+02 -1.79050441e+02 | -4.12683662e+01 1.59526133e+02 -1.79050441e+02 10 1.99629912e+02 -2.94278742e+02 1.42703164e+02 | 1.99629912e+02 -2.94278742e+02 1.42703164e+02 11 -2.63452024e+02 2.09696065e+02 9.86863836e+01 | -2.63452024e+02 2.09696065e+02 9.86863836e+01 12 1.05090479e+02 -7.49434562e+01 -6.23391062e+01 | 1.05090479e+02 -7.49434562e+01 -6.23391062e+01 13 -4.12683662e+01 1.59526133e+02 -1.79050441e+02 | -4.12683662e+01 1.59526133e+02 -1.79050441e+02 14 1.99629912e+02 -2.94278742e+02 1.42703164e+02 | 1.99629912e+02 -2.94278742e+02 1.42703164e+02 15 -2.63452024e+02 2.09696065e+02 9.86863836e+01 | -2.63452024e+02 2.09696065e+02 9.86863836e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = TFT (Configuration in file "config-Ga-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4054.6268535699724 2^p V(r_1,...,r_N) = 4054.6268535699764 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.25529061e+03 -6.55136902e+02 2.37682406e+03 | 2.25529061e+03 -6.55136902e+02 2.37682406e+03 1 3.33206381e+03 1.16369220e+03 -3.14296641e+03 | 3.33206381e+03 1.16369220e+03 -3.14296641e+03 2 -2.10042854e+03 1.53048272e+02 -2.11097472e+03 | -2.10042854e+03 1.53048272e+02 -2.11097472e+03 3 -3.48692588e+03 -6.61603566e+02 2.87711707e+03 | -3.48692588e+03 -6.61603566e+02 2.87711707e+03 4 2.25529061e+03 -6.55136902e+02 2.37682406e+03 | 2.25529061e+03 -6.55136902e+02 2.37682406e+03 5 3.33206381e+03 1.16369220e+03 -3.14296641e+03 | 3.33206381e+03 1.16369220e+03 -3.14296641e+03 6 -2.10042854e+03 1.53048272e+02 -2.11097472e+03 | -2.10042854e+03 1.53048272e+02 -2.11097472e+03 7 -3.48692588e+03 -6.61603566e+02 2.87711707e+03 | -3.48692588e+03 -6.61603566e+02 2.87711707e+03 8 2.25529061e+03 -6.55136902e+02 2.37682406e+03 | 2.25529061e+03 -6.55136902e+02 2.37682406e+03 9 3.33206381e+03 1.16369220e+03 -3.14296641e+03 | 3.33206381e+03 1.16369220e+03 -3.14296641e+03 10 -2.10042854e+03 1.53048272e+02 -2.11097472e+03 | -2.10042854e+03 1.53048272e+02 -2.11097472e+03 11 -3.48692588e+03 -6.61603566e+02 2.87711707e+03 | -3.48692588e+03 -6.61603566e+02 2.87711707e+03 12 2.25529061e+03 -6.55136902e+02 2.37682406e+03 | 2.25529061e+03 -6.55136902e+02 2.37682406e+03 13 3.33206381e+03 1.16369220e+03 -3.14296641e+03 | 3.33206381e+03 1.16369220e+03 -3.14296641e+03 14 -2.10042854e+03 1.53048272e+02 -2.11097472e+03 | -2.10042854e+03 1.53048272e+02 -2.11097472e+03 15 -3.48692588e+03 -6.61603566e+02 2.87711707e+03 | -3.48692588e+03 -6.61603566e+02 2.87711707e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = TFF (Configuration in file "config-Ga-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3161.206669866676 2^p V(r_1,...,r_N) = 3161.206669866674 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.07593669e+02 -2.93442979e+03 -4.62633620e+03 | -3.07593669e+02 -2.93442979e+03 -4.62633620e+03 1 1.92733738e+02 4.93919233e+03 -4.36506006e+03 | 1.92733738e+02 4.93919233e+03 -4.36506006e+03 2 3.40880599e+02 -4.83999255e+03 4.58212875e+03 | 3.40880599e+02 -4.83999255e+03 4.58212875e+03 3 -2.26020668e+02 2.83523001e+03 4.40926752e+03 | -2.26020668e+02 2.83523001e+03 4.40926752e+03 4 -3.07593669e+02 -2.93442979e+03 -4.62633620e+03 | -3.07593669e+02 -2.93442979e+03 -4.62633620e+03 5 1.92733738e+02 4.93919233e+03 -4.36506006e+03 | 1.92733738e+02 4.93919233e+03 -4.36506006e+03 6 3.40880599e+02 -4.83999255e+03 4.58212875e+03 | 3.40880599e+02 -4.83999255e+03 4.58212875e+03 7 -2.26020668e+02 2.83523001e+03 4.40926752e+03 | -2.26020668e+02 2.83523001e+03 4.40926752e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = FTT (Configuration in file "config-Ga-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4717.878330525324 2^p V(r_1,...,r_N) = 4717.878330525321 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.88744841e+03 -1.59157611e+03 6.74926515e+03 | -6.88744841e+03 -1.59157611e+03 6.74926515e+03 1 3.67104609e+02 -1.00448261e+02 2.90474081e+01 | 3.67104609e+02 -1.00448261e+02 2.90474081e+01 2 6.75528873e+03 1.81882056e+03 -6.99059211e+03 | 6.75528873e+03 1.81882056e+03 -6.99059211e+03 3 -2.34944923e+02 -1.26796189e+02 2.12279544e+02 | -2.34944923e+02 -1.26796189e+02 2.12279544e+02 4 -6.88744841e+03 -1.59157611e+03 6.74926515e+03 | -6.88744841e+03 -1.59157611e+03 6.74926515e+03 5 3.67104609e+02 -1.00448261e+02 2.90474081e+01 | 3.67104609e+02 -1.00448261e+02 2.90474081e+01 6 6.75528873e+03 1.81882056e+03 -6.99059211e+03 | 6.75528873e+03 1.81882056e+03 -6.99059211e+03 7 -2.34944923e+02 -1.26796189e+02 2.12279544e+02 | -2.34944923e+02 -1.26796189e+02 2.12279544e+02 8 -6.88744841e+03 -1.59157611e+03 6.74926515e+03 | -6.88744841e+03 -1.59157611e+03 6.74926515e+03 9 3.67104609e+02 -1.00448261e+02 2.90474081e+01 | 3.67104609e+02 -1.00448261e+02 2.90474081e+01 10 6.75528873e+03 1.81882056e+03 -6.99059211e+03 | 6.75528873e+03 1.81882056e+03 -6.99059211e+03 11 -2.34944923e+02 -1.26796189e+02 2.12279544e+02 | -2.34944923e+02 -1.26796189e+02 2.12279544e+02 12 -6.88744841e+03 -1.59157611e+03 6.74926515e+03 | -6.88744841e+03 -1.59157611e+03 6.74926515e+03 13 3.67104609e+02 -1.00448261e+02 2.90474081e+01 | 3.67104609e+02 -1.00448261e+02 2.90474081e+01 14 6.75528873e+03 1.81882056e+03 -6.99059211e+03 | 6.75528873e+03 1.81882056e+03 -6.99059211e+03 15 -2.34944923e+02 -1.26796189e+02 2.12279544e+02 | -2.34944923e+02 -1.26796189e+02 2.12279544e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = FTF (Configuration in file "config-Ga-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 470.63673737426535 2^p V(r_1,...,r_N) = 470.6367373742655 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.63040112e+02 -5.99386353e+02 -2.94471299e+02 | -4.63040112e+02 -5.99386353e+02 -2.94471299e+02 1 8.26736558e+02 4.94641421e+02 -5.75362048e+02 | 8.26736558e+02 4.94641421e+02 -5.75362048e+02 2 1.64145304e+02 -1.14320931e+02 2.16890359e+02 | 1.64145304e+02 -1.14320931e+02 2.16890359e+02 3 -5.27841751e+02 2.19065863e+02 6.52942988e+02 | -5.27841751e+02 2.19065863e+02 6.52942988e+02 4 -4.63040112e+02 -5.99386353e+02 -2.94471299e+02 | -4.63040112e+02 -5.99386353e+02 -2.94471299e+02 5 8.26736558e+02 4.94641421e+02 -5.75362048e+02 | 8.26736558e+02 4.94641421e+02 -5.75362048e+02 6 1.64145304e+02 -1.14320931e+02 2.16890359e+02 | 1.64145304e+02 -1.14320931e+02 2.16890359e+02 7 -5.27841751e+02 2.19065863e+02 6.52942988e+02 | -5.27841751e+02 2.19065863e+02 6.52942988e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = FFT (Configuration in file "config-Ga-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 423.1008789903706 2^p V(r_1,...,r_N) = 423.1008789903707 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.98334723e+02 -4.83490081e+02 2.90339921e+02 | -3.98334723e+02 -4.83490081e+02 2.90339921e+02 1 2.01421365e+02 8.92820131e+02 6.11506419e+02 | 2.01421365e+02 8.92820131e+02 6.11506419e+02 2 2.91143336e+02 -6.40072841e+02 -6.68737075e+02 | 2.91143336e+02 -6.40072841e+02 -6.68737075e+02 3 -9.42299784e+01 2.30742791e+02 -2.33109265e+02 | -9.42299784e+01 2.30742791e+02 -2.33109265e+02 4 -3.98334723e+02 -4.83490081e+02 2.90339921e+02 | -3.98334723e+02 -4.83490081e+02 2.90339921e+02 5 2.01421365e+02 8.92820131e+02 6.11506419e+02 | 2.01421365e+02 8.92820131e+02 6.11506419e+02 6 2.91143336e+02 -6.40072841e+02 -6.68737075e+02 | 2.91143336e+02 -6.40072841e+02 -6.68737075e+02 7 -9.42299784e+01 2.30742791e+02 -2.33109265e+02 | -9.42299784e+01 2.30742791e+02 -2.33109265e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Gd, PBC = TTT (Configuration in file "config-Gd-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1020732.1867366122 2^p V(r_1,...,r_N) = 1020732.1867365525 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.05434868e+05 1.17747693e+05 2.35354793e+04 | 1.05434868e+05 1.17747693e+05 2.35354793e+04 1 -1.03604610e+05 -2.30452229e+05 4.93082323e+03 | -1.03604610e+05 -2.30452229e+05 4.93082323e+03 2 7.00593424e+04 1.00981037e+05 2.70563121e+03 | 7.00593424e+04 1.00981037e+05 2.70563121e+03 3 -7.18895999e+04 1.17234994e+04 -3.11719338e+04 | -7.18895999e+04 1.17234994e+04 -3.11719338e+04 4 1.05434868e+05 1.17747693e+05 2.35354793e+04 | 1.05434868e+05 1.17747693e+05 2.35354793e+04 5 -1.03604610e+05 -2.30452229e+05 4.93082323e+03 | -1.03604610e+05 -2.30452229e+05 4.93082323e+03 6 7.00593424e+04 1.00981037e+05 2.70563121e+03 | 7.00593424e+04 1.00981037e+05 2.70563121e+03 7 -7.18895999e+04 1.17234994e+04 -3.11719338e+04 | -7.18895999e+04 1.17234994e+04 -3.11719338e+04 8 1.05434868e+05 1.17747693e+05 2.35354793e+04 | 1.05434868e+05 1.17747693e+05 2.35354793e+04 9 -1.03604610e+05 -2.30452229e+05 4.93082323e+03 | -1.03604610e+05 -2.30452229e+05 4.93082323e+03 10 7.00593424e+04 1.00981037e+05 2.70563121e+03 | 7.00593424e+04 1.00981037e+05 2.70563121e+03 11 -7.18895999e+04 1.17234994e+04 -3.11719338e+04 | -7.18895999e+04 1.17234994e+04 -3.11719338e+04 12 1.05434868e+05 1.17747693e+05 2.35354793e+04 | 1.05434868e+05 1.17747693e+05 2.35354793e+04 13 -1.03604610e+05 -2.30452229e+05 4.93082323e+03 | -1.03604610e+05 -2.30452229e+05 4.93082323e+03 14 7.00593424e+04 1.00981037e+05 2.70563121e+03 | 7.00593424e+04 1.00981037e+05 2.70563121e+03 15 -7.18895999e+04 1.17234994e+04 -3.11719338e+04 | -7.18895999e+04 1.17234994e+04 -3.11719338e+04 16 1.05434868e+05 1.17747693e+05 2.35354793e+04 | 1.05434868e+05 1.17747693e+05 2.35354793e+04 17 -1.03604610e+05 -2.30452229e+05 4.93082323e+03 | -1.03604610e+05 -2.30452229e+05 4.93082323e+03 18 7.00593424e+04 1.00981037e+05 2.70563121e+03 | 7.00593424e+04 1.00981037e+05 2.70563121e+03 19 -7.18895999e+04 1.17234994e+04 -3.11719338e+04 | -7.18895999e+04 1.17234994e+04 -3.11719338e+04 20 1.05434868e+05 1.17747693e+05 2.35354793e+04 | 1.05434868e+05 1.17747693e+05 2.35354793e+04 21 -1.03604610e+05 -2.30452229e+05 4.93082323e+03 | -1.03604610e+05 -2.30452229e+05 4.93082323e+03 22 7.00593424e+04 1.00981037e+05 2.70563121e+03 | 7.00593424e+04 1.00981037e+05 2.70563121e+03 23 -7.18895999e+04 1.17234994e+04 -3.11719338e+04 | -7.18895999e+04 1.17234994e+04 -3.11719338e+04 24 1.05434868e+05 1.17747693e+05 2.35354793e+04 | 1.05434868e+05 1.17747693e+05 2.35354793e+04 25 -1.03604610e+05 -2.30452229e+05 4.93082323e+03 | -1.03604610e+05 -2.30452229e+05 4.93082323e+03 26 7.00593424e+04 1.00981037e+05 2.70563121e+03 | 7.00593424e+04 1.00981037e+05 2.70563121e+03 27 -7.18895999e+04 1.17234994e+04 -3.11719338e+04 | -7.18895999e+04 1.17234994e+04 -3.11719338e+04 28 1.05434868e+05 1.17747693e+05 2.35354793e+04 | 1.05434868e+05 1.17747693e+05 2.35354793e+04 29 -1.03604610e+05 -2.30452229e+05 4.93082323e+03 | -1.03604610e+05 -2.30452229e+05 4.93082323e+03 30 7.00593424e+04 1.00981037e+05 2.70563121e+03 | 7.00593424e+04 1.00981037e+05 2.70563121e+03 31 -7.18895999e+04 1.17234994e+04 -3.11719338e+04 | -7.18895999e+04 1.17234994e+04 -3.11719338e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Gd, PBC = TTF (Configuration in file "config-Gd-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 393561.2539243462 2^p V(r_1,...,r_N) = 393561.2539243454 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.32115032e+04 8.82698354e+04 -1.39633863e+05 | -2.32115032e+04 8.82698354e+04 -1.39633863e+05 1 1.05092532e+05 -3.55826722e+04 -1.41388984e+05 | 1.05092532e+05 -3.55826722e+04 -1.41388984e+05 2 -3.78876543e+04 2.33817780e+04 9.81741093e+04 | -3.78876543e+04 2.33817780e+04 9.81741093e+04 3 -4.39933751e+04 -7.60689412e+04 1.82848737e+05 | -4.39933751e+04 -7.60689412e+04 1.82848737e+05 4 -2.32115032e+04 8.82698354e+04 -1.39633863e+05 | -2.32115032e+04 8.82698354e+04 -1.39633863e+05 5 1.05092532e+05 -3.55826722e+04 -1.41388984e+05 | 1.05092532e+05 -3.55826722e+04 -1.41388984e+05 6 -3.78876543e+04 2.33817780e+04 9.81741093e+04 | -3.78876543e+04 2.33817780e+04 9.81741093e+04 7 -4.39933751e+04 -7.60689412e+04 1.82848737e+05 | -4.39933751e+04 -7.60689412e+04 1.82848737e+05 8 -2.32115032e+04 8.82698354e+04 -1.39633863e+05 | -2.32115032e+04 8.82698354e+04 -1.39633863e+05 9 1.05092532e+05 -3.55826722e+04 -1.41388984e+05 | 1.05092532e+05 -3.55826722e+04 -1.41388984e+05 10 -3.78876543e+04 2.33817780e+04 9.81741093e+04 | -3.78876543e+04 2.33817780e+04 9.81741093e+04 11 -4.39933751e+04 -7.60689412e+04 1.82848737e+05 | -4.39933751e+04 -7.60689412e+04 1.82848737e+05 12 -2.32115032e+04 8.82698354e+04 -1.39633863e+05 | -2.32115032e+04 8.82698354e+04 -1.39633863e+05 13 1.05092532e+05 -3.55826722e+04 -1.41388984e+05 | 1.05092532e+05 -3.55826722e+04 -1.41388984e+05 14 -3.78876543e+04 2.33817780e+04 9.81741093e+04 | -3.78876543e+04 2.33817780e+04 9.81741093e+04 15 -4.39933751e+04 -7.60689412e+04 1.82848737e+05 | -4.39933751e+04 -7.60689412e+04 1.82848737e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Gd, PBC = TFT (Configuration in file "config-Gd-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1161623.7440674505 2^p V(r_1,...,r_N) = 1161623.7440674505 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.57227514e+05 -9.37585208e+05 -8.33938933e+05 | -1.57227514e+05 -9.37585208e+05 -8.33938933e+05 1 3.83007042e+05 3.70292678e+05 -1.82923964e+05 | 3.83007042e+05 3.70292678e+05 -1.82923964e+05 2 1.26125977e+05 -1.54407049e+05 1.12441507e+05 | 1.26125977e+05 -1.54407049e+05 1.12441507e+05 3 -3.51905505e+05 7.21699580e+05 9.04421390e+05 | -3.51905505e+05 7.21699580e+05 9.04421390e+05 4 -1.57227514e+05 -9.37585208e+05 -8.33938933e+05 | -1.57227514e+05 -9.37585208e+05 -8.33938933e+05 5 3.83007042e+05 3.70292678e+05 -1.82923964e+05 | 3.83007042e+05 3.70292678e+05 -1.82923964e+05 6 1.26125977e+05 -1.54407049e+05 1.12441507e+05 | 1.26125977e+05 -1.54407049e+05 1.12441507e+05 7 -3.51905505e+05 7.21699580e+05 9.04421390e+05 | -3.51905505e+05 7.21699580e+05 9.04421390e+05 8 -1.57227514e+05 -9.37585208e+05 -8.33938933e+05 | -1.57227514e+05 -9.37585208e+05 -8.33938933e+05 9 3.83007042e+05 3.70292678e+05 -1.82923964e+05 | 3.83007042e+05 3.70292678e+05 -1.82923964e+05 10 1.26125977e+05 -1.54407049e+05 1.12441507e+05 | 1.26125977e+05 -1.54407049e+05 1.12441507e+05 11 -3.51905505e+05 7.21699580e+05 9.04421390e+05 | -3.51905505e+05 7.21699580e+05 9.04421390e+05 12 -1.57227514e+05 -9.37585208e+05 -8.33938933e+05 | -1.57227514e+05 -9.37585208e+05 -8.33938933e+05 13 3.83007042e+05 3.70292678e+05 -1.82923964e+05 | 3.83007042e+05 3.70292678e+05 -1.82923964e+05 14 1.26125977e+05 -1.54407049e+05 1.12441507e+05 | 1.26125977e+05 -1.54407049e+05 1.12441507e+05 15 -3.51905505e+05 7.21699580e+05 9.04421390e+05 | -3.51905505e+05 7.21699580e+05 9.04421390e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Gd, PBC = TFF (Configuration in file "config-Gd-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 282996.572162603 2^p V(r_1,...,r_N) = 282996.5721626032 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.43010238e+05 -1.04722609e+05 -4.02662403e+05 | 4.43010238e+05 -1.04722609e+05 -4.02662403e+05 1 -1.04495049e+05 1.95021155e+05 -6.63168573e+04 | -1.04495049e+05 1.95021155e+05 -6.63168573e+04 2 -3.44814298e+05 -1.81839165e+05 3.53728699e+05 | -3.44814298e+05 -1.81839165e+05 3.53728699e+05 3 6.29910877e+03 9.15406187e+04 1.15250561e+05 | 6.29910877e+03 9.15406187e+04 1.15250561e+05 4 4.43010238e+05 -1.04722609e+05 -4.02662403e+05 | 4.43010238e+05 -1.04722609e+05 -4.02662403e+05 5 -1.04495049e+05 1.95021155e+05 -6.63168573e+04 | -1.04495049e+05 1.95021155e+05 -6.63168573e+04 6 -3.44814298e+05 -1.81839165e+05 3.53728699e+05 | -3.44814298e+05 -1.81839165e+05 3.53728699e+05 7 6.29910877e+03 9.15406187e+04 1.15250561e+05 | 6.29910877e+03 9.15406187e+04 1.15250561e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Gd, PBC = FTT (Configuration in file "config-Gd-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 517229.4695264338 2^p V(r_1,...,r_N) = 517229.46952643344 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.15515798e+05 2.85157580e+04 6.06553759e+04 | -1.15515798e+05 2.85157580e+04 6.06553759e+04 1 9.24538836e+04 2.41625634e+05 -1.79194522e+05 | 9.24538836e+04 2.41625634e+05 -1.79194522e+05 2 1.14713161e+05 -2.05793236e+05 2.09734536e+05 | 1.14713161e+05 -2.05793236e+05 2.09734536e+05 3 -9.16512463e+04 -6.43481555e+04 -9.11953891e+04 | -9.16512463e+04 -6.43481555e+04 -9.11953891e+04 4 -1.15515798e+05 2.85157580e+04 6.06553759e+04 | -1.15515798e+05 2.85157580e+04 6.06553759e+04 5 9.24538836e+04 2.41625634e+05 -1.79194522e+05 | 9.24538836e+04 2.41625634e+05 -1.79194522e+05 6 1.14713161e+05 -2.05793236e+05 2.09734536e+05 | 1.14713161e+05 -2.05793236e+05 2.09734536e+05 7 -9.16512463e+04 -6.43481555e+04 -9.11953891e+04 | -9.16512463e+04 -6.43481555e+04 -9.11953891e+04 8 -1.15515798e+05 2.85157580e+04 6.06553759e+04 | -1.15515798e+05 2.85157580e+04 6.06553759e+04 9 9.24538836e+04 2.41625634e+05 -1.79194522e+05 | 9.24538836e+04 2.41625634e+05 -1.79194522e+05 10 1.14713161e+05 -2.05793236e+05 2.09734536e+05 | 1.14713161e+05 -2.05793236e+05 2.09734536e+05 11 -9.16512463e+04 -6.43481555e+04 -9.11953891e+04 | -9.16512463e+04 -6.43481555e+04 -9.11953891e+04 12 -1.15515798e+05 2.85157580e+04 6.06553759e+04 | -1.15515798e+05 2.85157580e+04 6.06553759e+04 13 9.24538836e+04 2.41625634e+05 -1.79194522e+05 | 9.24538836e+04 2.41625634e+05 -1.79194522e+05 14 1.14713161e+05 -2.05793236e+05 2.09734536e+05 | 1.14713161e+05 -2.05793236e+05 2.09734536e+05 15 -9.16512463e+04 -6.43481555e+04 -9.11953891e+04 | -9.16512463e+04 -6.43481555e+04 -9.11953891e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Gd, PBC = FTF (Configuration in file "config-Gd-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 249765.68244673175 2^p V(r_1,...,r_N) = 249765.68244673184 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.28832203e+05 -2.49351654e+04 -1.18142645e+05 | -2.28832203e+05 -2.49351654e+04 -1.18142645e+05 1 1.29847157e+05 1.42928287e+05 -2.02691006e+05 | 1.29847157e+05 1.42928287e+05 -2.02691006e+05 2 2.32886943e+05 -2.13744227e+05 2.37100085e+05 | 2.32886943e+05 -2.13744227e+05 2.37100085e+05 3 -1.33901897e+05 9.57511047e+04 8.37335655e+04 | -1.33901897e+05 9.57511047e+04 8.37335655e+04 4 -2.28832203e+05 -2.49351654e+04 -1.18142645e+05 | -2.28832203e+05 -2.49351654e+04 -1.18142645e+05 5 1.29847157e+05 1.42928287e+05 -2.02691006e+05 | 1.29847157e+05 1.42928287e+05 -2.02691006e+05 6 2.32886943e+05 -2.13744227e+05 2.37100085e+05 | 2.32886943e+05 -2.13744227e+05 2.37100085e+05 7 -1.33901897e+05 9.57511047e+04 8.37335655e+04 | -1.33901897e+05 9.57511047e+04 8.37335655e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Gd, PBC = FFT (Configuration in file "config-Gd-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1067877.1294074268 2^p V(r_1,...,r_N) = 1067877.1294074263 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.54213794e+05 -4.55732801e+05 7.07088481e+05 | -5.54213794e+05 -4.55732801e+05 7.07088481e+05 1 3.66491089e+05 4.73838178e+05 -5.41043612e+05 | 3.66491089e+05 4.73838178e+05 -5.41043612e+05 2 1.53539673e+06 -1.87025398e+06 5.14446009e+04 | 1.53539673e+06 -1.87025398e+06 5.14446009e+04 3 -1.34767403e+06 1.85214861e+06 -2.17489470e+05 | -1.34767403e+06 1.85214861e+06 -2.17489470e+05 4 -5.54213794e+05 -4.55732801e+05 7.07088481e+05 | -5.54213794e+05 -4.55732801e+05 7.07088481e+05 5 3.66491089e+05 4.73838178e+05 -5.41043612e+05 | 3.66491089e+05 4.73838178e+05 -5.41043612e+05 6 1.53539673e+06 -1.87025398e+06 5.14446009e+04 | 1.53539673e+06 -1.87025398e+06 5.14446009e+04 7 -1.34767403e+06 1.85214861e+06 -2.17489470e+05 | -1.34767403e+06 1.85214861e+06 -2.17489470e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ge, PBC = TTT (Configuration in file "config-Ge-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1907.9762992408075 2^p V(r_1,...,r_N) = 1907.9762992408037 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.43927186e+02 4.03188802e+02 -3.35689112e+02 | -1.43927186e+02 4.03188802e+02 -3.35689112e+02 1 -5.84378886e+02 9.38020139e+01 -8.39825540e+02 | -5.84378886e+02 9.38020139e+01 -8.39825540e+02 2 3.14939775e+02 -3.50124672e+02 1.53429429e+02 | 3.14939775e+02 -3.50124672e+02 1.53429429e+02 3 4.13366296e+02 -1.46866144e+02 1.02208522e+03 | 4.13366296e+02 -1.46866144e+02 1.02208522e+03 4 -1.43927186e+02 4.03188802e+02 -3.35689112e+02 | -1.43927186e+02 4.03188802e+02 -3.35689112e+02 5 -5.84378886e+02 9.38020139e+01 -8.39825540e+02 | -5.84378886e+02 9.38020139e+01 -8.39825540e+02 6 3.14939775e+02 -3.50124672e+02 1.53429429e+02 | 3.14939775e+02 -3.50124672e+02 1.53429429e+02 7 4.13366296e+02 -1.46866144e+02 1.02208522e+03 | 4.13366296e+02 -1.46866144e+02 1.02208522e+03 8 -1.43927186e+02 4.03188802e+02 -3.35689112e+02 | -1.43927186e+02 4.03188802e+02 -3.35689112e+02 9 -5.84378886e+02 9.38020139e+01 -8.39825540e+02 | -5.84378886e+02 9.38020139e+01 -8.39825540e+02 10 3.14939775e+02 -3.50124672e+02 1.53429429e+02 | 3.14939775e+02 -3.50124672e+02 1.53429429e+02 11 4.13366296e+02 -1.46866144e+02 1.02208522e+03 | 4.13366296e+02 -1.46866144e+02 1.02208522e+03 12 -1.43927186e+02 4.03188802e+02 -3.35689112e+02 | -1.43927186e+02 4.03188802e+02 -3.35689112e+02 13 -5.84378886e+02 9.38020139e+01 -8.39825540e+02 | -5.84378886e+02 9.38020139e+01 -8.39825540e+02 14 3.14939775e+02 -3.50124672e+02 1.53429429e+02 | 3.14939775e+02 -3.50124672e+02 1.53429429e+02 15 4.13366296e+02 -1.46866144e+02 1.02208522e+03 | 4.13366296e+02 -1.46866144e+02 1.02208522e+03 16 -1.43927186e+02 4.03188802e+02 -3.35689112e+02 | -1.43927186e+02 4.03188802e+02 -3.35689112e+02 17 -5.84378886e+02 9.38020139e+01 -8.39825540e+02 | -5.84378886e+02 9.38020139e+01 -8.39825540e+02 18 3.14939775e+02 -3.50124672e+02 1.53429429e+02 | 3.14939775e+02 -3.50124672e+02 1.53429429e+02 19 4.13366296e+02 -1.46866144e+02 1.02208522e+03 | 4.13366296e+02 -1.46866144e+02 1.02208522e+03 20 -1.43927186e+02 4.03188802e+02 -3.35689112e+02 | -1.43927186e+02 4.03188802e+02 -3.35689112e+02 21 -5.84378886e+02 9.38020139e+01 -8.39825540e+02 | -5.84378886e+02 9.38020139e+01 -8.39825540e+02 22 3.14939775e+02 -3.50124672e+02 1.53429429e+02 | 3.14939775e+02 -3.50124672e+02 1.53429429e+02 23 4.13366296e+02 -1.46866144e+02 1.02208522e+03 | 4.13366296e+02 -1.46866144e+02 1.02208522e+03 24 -1.43927186e+02 4.03188802e+02 -3.35689112e+02 | -1.43927186e+02 4.03188802e+02 -3.35689112e+02 25 -5.84378886e+02 9.38020139e+01 -8.39825540e+02 | -5.84378886e+02 9.38020139e+01 -8.39825540e+02 26 3.14939775e+02 -3.50124672e+02 1.53429429e+02 | 3.14939775e+02 -3.50124672e+02 1.53429429e+02 27 4.13366296e+02 -1.46866144e+02 1.02208522e+03 | 4.13366296e+02 -1.46866144e+02 1.02208522e+03 28 -1.43927186e+02 4.03188802e+02 -3.35689112e+02 | -1.43927186e+02 4.03188802e+02 -3.35689112e+02 29 -5.84378886e+02 9.38020139e+01 -8.39825540e+02 | -5.84378886e+02 9.38020139e+01 -8.39825540e+02 30 3.14939775e+02 -3.50124672e+02 1.53429429e+02 | 3.14939775e+02 -3.50124672e+02 1.53429429e+02 31 4.13366296e+02 -1.46866144e+02 1.02208522e+03 | 4.13366296e+02 -1.46866144e+02 1.02208522e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ge, PBC = TTF (Configuration in file "config-Ge-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2372.6485635774197 2^p V(r_1,...,r_N) = 2372.648563577428 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.01251476e+02 -4.80493833e+02 -3.47244068e+02 | -8.01251476e+02 -4.80493833e+02 -3.47244068e+02 1 6.95685561e+02 7.14686095e+01 -5.86521621e+02 | 6.95685561e+02 7.14686095e+01 -5.86521621e+02 2 2.51032863e+03 2.33774501e+03 3.33085313e+02 | 2.51032863e+03 2.33774501e+03 3.33085313e+02 3 -2.40476271e+03 -1.92871979e+03 6.00680375e+02 | -2.40476271e+03 -1.92871979e+03 6.00680375e+02 4 -8.01251476e+02 -4.80493833e+02 -3.47244068e+02 | -8.01251476e+02 -4.80493833e+02 -3.47244068e+02 5 6.95685561e+02 7.14686095e+01 -5.86521621e+02 | 6.95685561e+02 7.14686095e+01 -5.86521621e+02 6 2.51032863e+03 2.33774501e+03 3.33085313e+02 | 2.51032863e+03 2.33774501e+03 3.33085313e+02 7 -2.40476271e+03 -1.92871979e+03 6.00680375e+02 | -2.40476271e+03 -1.92871979e+03 6.00680375e+02 8 -8.01251476e+02 -4.80493833e+02 -3.47244068e+02 | -8.01251476e+02 -4.80493833e+02 -3.47244068e+02 9 6.95685561e+02 7.14686095e+01 -5.86521621e+02 | 6.95685561e+02 7.14686095e+01 -5.86521621e+02 10 2.51032863e+03 2.33774501e+03 3.33085313e+02 | 2.51032863e+03 2.33774501e+03 3.33085313e+02 11 -2.40476271e+03 -1.92871979e+03 6.00680375e+02 | -2.40476271e+03 -1.92871979e+03 6.00680375e+02 12 -8.01251476e+02 -4.80493833e+02 -3.47244068e+02 | -8.01251476e+02 -4.80493833e+02 -3.47244068e+02 13 6.95685561e+02 7.14686095e+01 -5.86521621e+02 | 6.95685561e+02 7.14686095e+01 -5.86521621e+02 14 2.51032863e+03 2.33774501e+03 3.33085313e+02 | 2.51032863e+03 2.33774501e+03 3.33085313e+02 15 -2.40476271e+03 -1.92871979e+03 6.00680375e+02 | -2.40476271e+03 -1.92871979e+03 6.00680375e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ge, PBC = TFT (Configuration in file "config-Ge-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 12593.088186999074 2^p V(r_1,...,r_N) = 12593.08818699902 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.02059215e+02 -1.48463601e+03 -8.47106395e+01 | 3.02059215e+02 -1.48463601e+03 -8.47106395e+01 1 2.43998281e+03 1.01182257e+04 -8.51089492e+03 | 2.43998281e+03 1.01182257e+04 -8.51089492e+03 2 5.09970811e+03 -1.70049764e+04 6.28936162e+03 | 5.09970811e+03 -1.70049764e+04 6.28936162e+03 3 -7.84175014e+03 8.37138670e+03 2.30624393e+03 | -7.84175014e+03 8.37138670e+03 2.30624393e+03 4 3.02059215e+02 -1.48463601e+03 -8.47106395e+01 | 3.02059215e+02 -1.48463601e+03 -8.47106395e+01 5 2.43998281e+03 1.01182257e+04 -8.51089492e+03 | 2.43998281e+03 1.01182257e+04 -8.51089492e+03 6 5.09970811e+03 -1.70049764e+04 6.28936162e+03 | 5.09970811e+03 -1.70049764e+04 6.28936162e+03 7 -7.84175014e+03 8.37138670e+03 2.30624393e+03 | -7.84175014e+03 8.37138670e+03 2.30624393e+03 8 3.02059215e+02 -1.48463601e+03 -8.47106395e+01 | 3.02059215e+02 -1.48463601e+03 -8.47106395e+01 9 2.43998281e+03 1.01182257e+04 -8.51089492e+03 | 2.43998281e+03 1.01182257e+04 -8.51089492e+03 10 5.09970811e+03 -1.70049764e+04 6.28936162e+03 | 5.09970811e+03 -1.70049764e+04 6.28936162e+03 11 -7.84175014e+03 8.37138670e+03 2.30624393e+03 | -7.84175014e+03 8.37138670e+03 2.30624393e+03 12 3.02059215e+02 -1.48463601e+03 -8.47106395e+01 | 3.02059215e+02 -1.48463601e+03 -8.47106395e+01 13 2.43998281e+03 1.01182257e+04 -8.51089492e+03 | 2.43998281e+03 1.01182257e+04 -8.51089492e+03 14 5.09970811e+03 -1.70049764e+04 6.28936162e+03 | 5.09970811e+03 -1.70049764e+04 6.28936162e+03 15 -7.84175014e+03 8.37138670e+03 2.30624393e+03 | -7.84175014e+03 8.37138670e+03 2.30624393e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ge, PBC = TFF (Configuration in file "config-Ge-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 78.87121247284477 2^p V(r_1,...,r_N) = 78.8712124728449 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.28823985e+02 -5.19037666e+01 -1.49017377e+02 | -1.28823985e+02 -5.19037666e+01 -1.49017377e+02 1 -1.50573422e+02 8.32610702e+01 -2.63082300e+02 | -1.50573422e+02 8.32610702e+01 -2.63082300e+02 2 7.83512080e+01 -8.37941050e+01 1.77020575e+02 | 7.83512080e+01 -8.37941050e+01 1.77020575e+02 3 2.01046199e+02 5.24368014e+01 2.35079101e+02 | 2.01046199e+02 5.24368014e+01 2.35079101e+02 4 -1.28823985e+02 -5.19037666e+01 -1.49017377e+02 | -1.28823985e+02 -5.19037666e+01 -1.49017377e+02 5 -1.50573422e+02 8.32610702e+01 -2.63082300e+02 | -1.50573422e+02 8.32610702e+01 -2.63082300e+02 6 7.83512080e+01 -8.37941050e+01 1.77020575e+02 | 7.83512080e+01 -8.37941050e+01 1.77020575e+02 7 2.01046199e+02 5.24368014e+01 2.35079101e+02 | 2.01046199e+02 5.24368014e+01 2.35079101e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ge, PBC = FTT (Configuration in file "config-Ge-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 825.2578066519268 2^p V(r_1,...,r_N) = 825.2578066519291 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.07312677e+02 -3.09957251e+02 -2.73597619e+02 | -3.07312677e+02 -3.09957251e+02 -2.73597619e+02 1 7.16325187e+02 4.50498502e+02 -7.62515750e+02 | 7.16325187e+02 4.50498502e+02 -7.62515750e+02 2 2.04236352e+02 -4.63125877e+02 4.07371518e+02 | 2.04236352e+02 -4.63125877e+02 4.07371518e+02 3 -6.13248862e+02 3.22584625e+02 6.28741851e+02 | -6.13248862e+02 3.22584625e+02 6.28741851e+02 4 -3.07312677e+02 -3.09957251e+02 -2.73597619e+02 | -3.07312677e+02 -3.09957251e+02 -2.73597619e+02 5 7.16325187e+02 4.50498502e+02 -7.62515750e+02 | 7.16325187e+02 4.50498502e+02 -7.62515750e+02 6 2.04236352e+02 -4.63125877e+02 4.07371518e+02 | 2.04236352e+02 -4.63125877e+02 4.07371518e+02 7 -6.13248862e+02 3.22584625e+02 6.28741851e+02 | -6.13248862e+02 3.22584625e+02 6.28741851e+02 8 -3.07312677e+02 -3.09957251e+02 -2.73597619e+02 | -3.07312677e+02 -3.09957251e+02 -2.73597619e+02 9 7.16325187e+02 4.50498502e+02 -7.62515750e+02 | 7.16325187e+02 4.50498502e+02 -7.62515750e+02 10 2.04236352e+02 -4.63125877e+02 4.07371518e+02 | 2.04236352e+02 -4.63125877e+02 4.07371518e+02 11 -6.13248862e+02 3.22584625e+02 6.28741851e+02 | -6.13248862e+02 3.22584625e+02 6.28741851e+02 12 -3.07312677e+02 -3.09957251e+02 -2.73597619e+02 | -3.07312677e+02 -3.09957251e+02 -2.73597619e+02 13 7.16325187e+02 4.50498502e+02 -7.62515750e+02 | 7.16325187e+02 4.50498502e+02 -7.62515750e+02 14 2.04236352e+02 -4.63125877e+02 4.07371518e+02 | 2.04236352e+02 -4.63125877e+02 4.07371518e+02 15 -6.13248862e+02 3.22584625e+02 6.28741851e+02 | -6.13248862e+02 3.22584625e+02 6.28741851e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ge, PBC = FTF (Configuration in file "config-Ge-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 301.762051047363 2^p V(r_1,...,r_N) = 301.7620510473627 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.27863631e+02 5.33749487e+02 -4.14093421e+02 | -3.27863631e+02 5.33749487e+02 -4.14093421e+02 1 4.18167695e+02 -7.51098936e+01 -3.87204717e+02 | 4.18167695e+02 -7.51098936e+01 -3.87204717e+02 2 1.21138074e+02 -1.86642551e+02 2.48337028e+02 | 1.21138074e+02 -1.86642551e+02 2.48337028e+02 3 -2.11442138e+02 -2.71997043e+02 5.52961109e+02 | -2.11442138e+02 -2.71997043e+02 5.52961109e+02 4 -3.27863631e+02 5.33749487e+02 -4.14093421e+02 | -3.27863631e+02 5.33749487e+02 -4.14093421e+02 5 4.18167695e+02 -7.51098936e+01 -3.87204717e+02 | 4.18167695e+02 -7.51098936e+01 -3.87204717e+02 6 1.21138074e+02 -1.86642551e+02 2.48337028e+02 | 1.21138074e+02 -1.86642551e+02 2.48337028e+02 7 -2.11442138e+02 -2.71997043e+02 5.52961109e+02 | -2.11442138e+02 -2.71997043e+02 5.52961109e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ge, PBC = FFT (Configuration in file "config-Ge-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2308.3662971848753 2^p V(r_1,...,r_N) = 2308.366297184873 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.80283511e+03 -6.17602074e+03 -3.01104676e+03 | -1.80283511e+03 -6.17602074e+03 -3.01104676e+03 1 2.62057623e+03 2.70982688e+03 -9.64725094e+02 | 2.62057623e+03 2.70982688e+03 -9.64725094e+02 2 4.36473570e+02 -3.71628309e+02 3.42172116e+02 | 4.36473570e+02 -3.71628309e+02 3.42172116e+02 3 -1.25421469e+03 3.83782217e+03 3.63359974e+03 | -1.25421469e+03 3.83782217e+03 3.63359974e+03 4 -1.80283511e+03 -6.17602074e+03 -3.01104676e+03 | -1.80283511e+03 -6.17602074e+03 -3.01104676e+03 5 2.62057623e+03 2.70982688e+03 -9.64725094e+02 | 2.62057623e+03 2.70982688e+03 -9.64725094e+02 6 4.36473570e+02 -3.71628309e+02 3.42172116e+02 | 4.36473570e+02 -3.71628309e+02 3.42172116e+02 7 -1.25421469e+03 3.83782217e+03 3.63359974e+03 | -1.25421469e+03 3.83782217e+03 3.63359974e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTT (Configuration in file "config-H-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.6253419715844805 2^p V(r_1,...,r_N) = -0.6253419715844808 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.41068695e-02 -8.52109050e-03 -2.80647813e-02 | 5.41068695e-02 -8.52109050e-03 -2.80647813e-02 1 -4.73412260e-02 9.72993059e-02 1.14792786e-01 | -4.73412260e-02 9.72993059e-02 1.14792786e-01 2 -4.44043750e-02 -1.30341972e-01 -1.00953524e-01 | -4.44043750e-02 -1.30341972e-01 -1.00953524e-01 3 3.76387315e-02 4.15637566e-02 1.42255199e-02 | 3.76387315e-02 4.15637566e-02 1.42255199e-02 4 5.41068695e-02 -8.52109050e-03 -2.80647813e-02 | 5.41068695e-02 -8.52109050e-03 -2.80647813e-02 5 -4.73412260e-02 9.72993059e-02 1.14792786e-01 | -4.73412260e-02 9.72993059e-02 1.14792786e-01 6 -4.44043750e-02 -1.30341972e-01 -1.00953524e-01 | -4.44043750e-02 -1.30341972e-01 -1.00953524e-01 7 3.76387315e-02 4.15637566e-02 1.42255199e-02 | 3.76387315e-02 4.15637566e-02 1.42255199e-02 8 5.41068695e-02 -8.52109050e-03 -2.80647813e-02 | 5.41068695e-02 -8.52109050e-03 -2.80647813e-02 9 -4.73412260e-02 9.72993059e-02 1.14792786e-01 | -4.73412260e-02 9.72993059e-02 1.14792786e-01 10 -4.44043750e-02 -1.30341972e-01 -1.00953524e-01 | -4.44043750e-02 -1.30341972e-01 -1.00953524e-01 11 3.76387315e-02 4.15637566e-02 1.42255199e-02 | 3.76387315e-02 4.15637566e-02 1.42255199e-02 12 5.41068695e-02 -8.52109050e-03 -2.80647813e-02 | 5.41068695e-02 -8.52109050e-03 -2.80647813e-02 13 -4.73412260e-02 9.72993059e-02 1.14792786e-01 | -4.73412260e-02 9.72993059e-02 1.14792786e-01 14 -4.44043750e-02 -1.30341972e-01 -1.00953524e-01 | -4.44043750e-02 -1.30341972e-01 -1.00953524e-01 15 3.76387315e-02 4.15637566e-02 1.42255199e-02 | 3.76387315e-02 4.15637566e-02 1.42255199e-02 16 5.41068695e-02 -8.52109050e-03 -2.80647813e-02 | 5.41068695e-02 -8.52109050e-03 -2.80647813e-02 17 -4.73412260e-02 9.72993059e-02 1.14792786e-01 | -4.73412260e-02 9.72993059e-02 1.14792786e-01 18 -4.44043750e-02 -1.30341972e-01 -1.00953524e-01 | -4.44043750e-02 -1.30341972e-01 -1.00953524e-01 19 3.76387315e-02 4.15637566e-02 1.42255199e-02 | 3.76387315e-02 4.15637566e-02 1.42255199e-02 20 5.41068695e-02 -8.52109050e-03 -2.80647813e-02 | 5.41068695e-02 -8.52109050e-03 -2.80647813e-02 21 -4.73412260e-02 9.72993059e-02 1.14792786e-01 | -4.73412260e-02 9.72993059e-02 1.14792786e-01 22 -4.44043750e-02 -1.30341972e-01 -1.00953524e-01 | -4.44043750e-02 -1.30341972e-01 -1.00953524e-01 23 3.76387315e-02 4.15637566e-02 1.42255199e-02 | 3.76387315e-02 4.15637566e-02 1.42255199e-02 24 5.41068695e-02 -8.52109050e-03 -2.80647813e-02 | 5.41068695e-02 -8.52109050e-03 -2.80647813e-02 25 -4.73412260e-02 9.72993059e-02 1.14792786e-01 | -4.73412260e-02 9.72993059e-02 1.14792786e-01 26 -4.44043750e-02 -1.30341972e-01 -1.00953524e-01 | -4.44043750e-02 -1.30341972e-01 -1.00953524e-01 27 3.76387315e-02 4.15637566e-02 1.42255199e-02 | 3.76387315e-02 4.15637566e-02 1.42255199e-02 28 5.41068695e-02 -8.52109050e-03 -2.80647813e-02 | 5.41068695e-02 -8.52109050e-03 -2.80647813e-02 29 -4.73412260e-02 9.72993059e-02 1.14792786e-01 | -4.73412260e-02 9.72993059e-02 1.14792786e-01 30 -4.44043750e-02 -1.30341972e-01 -1.00953524e-01 | -4.44043750e-02 -1.30341972e-01 -1.00953524e-01 31 3.76387315e-02 4.15637566e-02 1.42255199e-02 | 3.76387315e-02 4.15637566e-02 1.42255199e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTF (Configuration in file "config-H-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.41596107126732373 2^p V(r_1,...,r_N) = -0.41596107126732357 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.92108259e-02 1.21549617e-01 1.42700070e-01 | -5.92108259e-02 1.21549617e-01 1.42700070e-01 1 7.04401584e-02 -6.36682175e-02 1.07177594e-01 | 7.04401584e-02 -6.36682175e-02 1.07177594e-01 2 8.43354521e-02 6.05396230e-02 -8.95229214e-02 | 8.43354521e-02 6.05396230e-02 -8.95229214e-02 3 -9.55647845e-02 -1.18421023e-01 -1.60354742e-01 | -9.55647845e-02 -1.18421023e-01 -1.60354742e-01 4 -5.92108259e-02 1.21549617e-01 1.42700070e-01 | -5.92108259e-02 1.21549617e-01 1.42700070e-01 5 7.04401584e-02 -6.36682175e-02 1.07177594e-01 | 7.04401584e-02 -6.36682175e-02 1.07177594e-01 6 8.43354521e-02 6.05396230e-02 -8.95229214e-02 | 8.43354521e-02 6.05396230e-02 -8.95229214e-02 7 -9.55647845e-02 -1.18421023e-01 -1.60354742e-01 | -9.55647845e-02 -1.18421023e-01 -1.60354742e-01 8 -5.92108259e-02 1.21549617e-01 1.42700070e-01 | -5.92108259e-02 1.21549617e-01 1.42700070e-01 9 7.04401584e-02 -6.36682175e-02 1.07177594e-01 | 7.04401584e-02 -6.36682175e-02 1.07177594e-01 10 8.43354521e-02 6.05396230e-02 -8.95229214e-02 | 8.43354521e-02 6.05396230e-02 -8.95229214e-02 11 -9.55647845e-02 -1.18421023e-01 -1.60354742e-01 | -9.55647845e-02 -1.18421023e-01 -1.60354742e-01 12 -5.92108259e-02 1.21549617e-01 1.42700070e-01 | -5.92108259e-02 1.21549617e-01 1.42700070e-01 13 7.04401584e-02 -6.36682175e-02 1.07177594e-01 | 7.04401584e-02 -6.36682175e-02 1.07177594e-01 14 8.43354521e-02 6.05396230e-02 -8.95229214e-02 | 8.43354521e-02 6.05396230e-02 -8.95229214e-02 15 -9.55647845e-02 -1.18421023e-01 -1.60354742e-01 | -9.55647845e-02 -1.18421023e-01 -1.60354742e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFT (Configuration in file "config-H-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.35850625517725826 2^p V(r_1,...,r_N) = -0.3585062551772584 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.93220692e-02 1.32189872e-01 9.29208621e-02 | -5.93220692e-02 1.32189872e-01 9.29208621e-02 1 4.83210164e-02 -9.94992731e-02 2.98642091e-02 | 4.83210164e-02 -9.94992731e-02 2.98642091e-02 2 4.10440221e-02 8.75289593e-02 -3.56370139e-02 | 4.10440221e-02 8.75289593e-02 -3.56370139e-02 3 -3.00429693e-02 -1.20219558e-01 -8.71480573e-02 | -3.00429693e-02 -1.20219558e-01 -8.71480573e-02 4 -5.93220692e-02 1.32189872e-01 9.29208621e-02 | -5.93220692e-02 1.32189872e-01 9.29208621e-02 5 4.83210164e-02 -9.94992731e-02 2.98642091e-02 | 4.83210164e-02 -9.94992731e-02 2.98642091e-02 6 4.10440221e-02 8.75289593e-02 -3.56370139e-02 | 4.10440221e-02 8.75289593e-02 -3.56370139e-02 7 -3.00429693e-02 -1.20219558e-01 -8.71480573e-02 | -3.00429693e-02 -1.20219558e-01 -8.71480573e-02 8 -5.93220692e-02 1.32189872e-01 9.29208621e-02 | -5.93220692e-02 1.32189872e-01 9.29208621e-02 9 4.83210164e-02 -9.94992731e-02 2.98642091e-02 | 4.83210164e-02 -9.94992731e-02 2.98642091e-02 10 4.10440221e-02 8.75289593e-02 -3.56370139e-02 | 4.10440221e-02 8.75289593e-02 -3.56370139e-02 11 -3.00429693e-02 -1.20219558e-01 -8.71480573e-02 | -3.00429693e-02 -1.20219558e-01 -8.71480573e-02 12 -5.93220692e-02 1.32189872e-01 9.29208621e-02 | -5.93220692e-02 1.32189872e-01 9.29208621e-02 13 4.83210164e-02 -9.94992731e-02 2.98642091e-02 | 4.83210164e-02 -9.94992731e-02 2.98642091e-02 14 4.10440221e-02 8.75289593e-02 -3.56370139e-02 | 4.10440221e-02 8.75289593e-02 -3.56370139e-02 15 -3.00429693e-02 -1.20219558e-01 -8.71480573e-02 | -3.00429693e-02 -1.20219558e-01 -8.71480573e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFF (Configuration in file "config-H-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.13079758121406299 2^p V(r_1,...,r_N) = -0.130797581214063 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.96428774e-02 7.98500383e-02 7.16036784e-02 | 2.96428774e-02 7.98500383e-02 7.16036784e-02 1 -9.12120484e-02 -5.85334243e-02 9.21668044e-02 | -9.12120484e-02 -5.85334243e-02 9.21668044e-02 2 -3.84989530e-02 5.33704208e-02 -4.22312115e-02 | -3.84989530e-02 5.33704208e-02 -4.22312115e-02 3 1.00068124e-01 -7.46870348e-02 -1.21539271e-01 | 1.00068124e-01 -7.46870348e-02 -1.21539271e-01 4 2.96428774e-02 7.98500383e-02 7.16036784e-02 | 2.96428774e-02 7.98500383e-02 7.16036784e-02 5 -9.12120484e-02 -5.85334243e-02 9.21668044e-02 | -9.12120484e-02 -5.85334243e-02 9.21668044e-02 6 -3.84989530e-02 5.33704208e-02 -4.22312115e-02 | -3.84989530e-02 5.33704208e-02 -4.22312115e-02 7 1.00068124e-01 -7.46870348e-02 -1.21539271e-01 | 1.00068124e-01 -7.46870348e-02 -1.21539271e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTT (Configuration in file "config-H-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.386412032325968 2^p V(r_1,...,r_N) = -0.38641203232596816 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.32677886e-02 7.90557826e-02 -3.75398217e-02 | 7.32677886e-02 7.90557826e-02 -3.75398217e-02 1 -6.60462628e-02 -1.79320523e-01 1.30811265e-01 | -6.60462628e-02 -1.79320523e-01 1.30811265e-01 2 -6.61144191e-02 1.61177137e-01 -1.40519024e-01 | -6.61144191e-02 1.61177137e-01 -1.40519024e-01 3 5.88928933e-02 -6.09123969e-02 4.72475807e-02 | 5.88928933e-02 -6.09123969e-02 4.72475807e-02 4 7.32677886e-02 7.90557826e-02 -3.75398217e-02 | 7.32677886e-02 7.90557826e-02 -3.75398217e-02 5 -6.60462628e-02 -1.79320523e-01 1.30811265e-01 | -6.60462628e-02 -1.79320523e-01 1.30811265e-01 6 -6.61144191e-02 1.61177137e-01 -1.40519024e-01 | -6.61144191e-02 1.61177137e-01 -1.40519024e-01 7 5.88928933e-02 -6.09123969e-02 4.72475807e-02 | 5.88928933e-02 -6.09123969e-02 4.72475807e-02 8 7.32677886e-02 7.90557826e-02 -3.75398217e-02 | 7.32677886e-02 7.90557826e-02 -3.75398217e-02 9 -6.60462628e-02 -1.79320523e-01 1.30811265e-01 | -6.60462628e-02 -1.79320523e-01 1.30811265e-01 10 -6.61144191e-02 1.61177137e-01 -1.40519024e-01 | -6.61144191e-02 1.61177137e-01 -1.40519024e-01 11 5.88928933e-02 -6.09123969e-02 4.72475807e-02 | 5.88928933e-02 -6.09123969e-02 4.72475807e-02 12 7.32677886e-02 7.90557826e-02 -3.75398217e-02 | 7.32677886e-02 7.90557826e-02 -3.75398217e-02 13 -6.60462628e-02 -1.79320523e-01 1.30811265e-01 | -6.60462628e-02 -1.79320523e-01 1.30811265e-01 14 -6.61144191e-02 1.61177137e-01 -1.40519024e-01 | -6.61144191e-02 1.61177137e-01 -1.40519024e-01 15 5.88928933e-02 -6.09123969e-02 4.72475807e-02 | 5.88928933e-02 -6.09123969e-02 4.72475807e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTF (Configuration in file "config-H-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.16668744700732616 2^p V(r_1,...,r_N) = -0.1666874470073262 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.99698171e-02 -6.07057885e-02 1.02204131e-01 | 9.99698171e-02 -6.07057885e-02 1.02204131e-01 1 -7.68616113e-02 9.57919113e-02 9.48056661e-02 | -7.68616113e-02 9.57919113e-02 9.48056661e-02 2 -9.28178101e-02 -9.09528386e-02 -1.29357858e-01 | -9.28178101e-02 -9.09528386e-02 -1.29357858e-01 3 6.97096042e-02 5.58667158e-02 -6.76519394e-02 | 6.97096042e-02 5.58667158e-02 -6.76519394e-02 4 9.99698171e-02 -6.07057885e-02 1.02204131e-01 | 9.99698171e-02 -6.07057885e-02 1.02204131e-01 5 -7.68616113e-02 9.57919113e-02 9.48056661e-02 | -7.68616113e-02 9.57919113e-02 9.48056661e-02 6 -9.28178101e-02 -9.09528386e-02 -1.29357858e-01 | -9.28178101e-02 -9.09528386e-02 -1.29357858e-01 7 6.97096042e-02 5.58667158e-02 -6.76519394e-02 | 6.97096042e-02 5.58667158e-02 -6.76519394e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FFT (Configuration in file "config-H-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.13739653912858601 2^p V(r_1,...,r_N) = -0.13739653912858601 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.86002670e-02 5.07401118e-02 -3.59772989e-02 | 6.86002670e-02 5.07401118e-02 -3.59772989e-02 1 -8.76803345e-02 -9.73656297e-02 -1.06919735e-01 | -8.76803345e-02 -9.73656297e-02 -1.06919735e-01 2 -6.69178991e-02 8.80712861e-02 7.46883476e-02 | -6.69178991e-02 8.80712861e-02 7.46883476e-02 3 8.59979666e-02 -4.14457682e-02 6.82086859e-02 | 8.59979666e-02 -4.14457682e-02 6.82086859e-02 4 6.86002670e-02 5.07401118e-02 -3.59772989e-02 | 6.86002670e-02 5.07401118e-02 -3.59772989e-02 5 -8.76803345e-02 -9.73656297e-02 -1.06919735e-01 | -8.76803345e-02 -9.73656297e-02 -1.06919735e-01 6 -6.69178991e-02 8.80712861e-02 7.46883476e-02 | -6.69178991e-02 8.80712861e-02 7.46883476e-02 7 8.59979666e-02 -4.14457682e-02 6.82086859e-02 | 8.59979666e-02 -4.14457682e-02 6.82086859e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = He, PBC = TTT (Configuration in file "config-He-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 724235.3828059857 2^p V(r_1,...,r_N) = 724235.3828059821 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.73732026e+01 -7.20748827e+00 -2.78215847e+01 | -1.73732026e+01 -7.20748827e+00 -2.78215847e+01 1 7.32357295e+06 -2.80414701e+06 4.36544664e+06 | 7.32357295e+06 -2.80414701e+06 4.36544664e+06 2 -4.23541087e+01 5.28033693e+01 1.19985966e+01 | -4.23541087e+01 5.28033693e+01 1.19985966e+01 3 -7.32351323e+06 2.80410141e+06 -4.36543082e+06 | -7.32351323e+06 2.80410141e+06 -4.36543082e+06 4 -1.73732026e+01 -7.20748827e+00 -2.78215847e+01 | -1.73732026e+01 -7.20748827e+00 -2.78215847e+01 5 7.32357295e+06 -2.80414701e+06 4.36544664e+06 | 7.32357295e+06 -2.80414701e+06 4.36544664e+06 6 -4.23541087e+01 5.28033693e+01 1.19985966e+01 | -4.23541087e+01 5.28033693e+01 1.19985966e+01 7 -7.32351323e+06 2.80410141e+06 -4.36543082e+06 | -7.32351323e+06 2.80410141e+06 -4.36543082e+06 8 -1.73732026e+01 -7.20748827e+00 -2.78215847e+01 | -1.73732026e+01 -7.20748827e+00 -2.78215847e+01 9 7.32357295e+06 -2.80414701e+06 4.36544664e+06 | 7.32357295e+06 -2.80414701e+06 4.36544664e+06 10 -4.23541087e+01 5.28033693e+01 1.19985966e+01 | -4.23541087e+01 5.28033693e+01 1.19985966e+01 11 -7.32351323e+06 2.80410141e+06 -4.36543082e+06 | -7.32351323e+06 2.80410141e+06 -4.36543082e+06 12 -1.73732026e+01 -7.20748827e+00 -2.78215847e+01 | -1.73732026e+01 -7.20748827e+00 -2.78215847e+01 13 7.32357295e+06 -2.80414701e+06 4.36544664e+06 | 7.32357295e+06 -2.80414701e+06 4.36544664e+06 14 -4.23541087e+01 5.28033693e+01 1.19985966e+01 | -4.23541087e+01 5.28033693e+01 1.19985966e+01 15 -7.32351323e+06 2.80410141e+06 -4.36543082e+06 | -7.32351323e+06 2.80410141e+06 -4.36543082e+06 16 -1.73732026e+01 -7.20748827e+00 -2.78215847e+01 | -1.73732026e+01 -7.20748827e+00 -2.78215847e+01 17 7.32357295e+06 -2.80414701e+06 4.36544664e+06 | 7.32357295e+06 -2.80414701e+06 4.36544664e+06 18 -4.23541087e+01 5.28033693e+01 1.19985966e+01 | -4.23541087e+01 5.28033693e+01 1.19985966e+01 19 -7.32351323e+06 2.80410141e+06 -4.36543082e+06 | -7.32351323e+06 2.80410141e+06 -4.36543082e+06 20 -1.73732026e+01 -7.20748827e+00 -2.78215847e+01 | -1.73732026e+01 -7.20748827e+00 -2.78215847e+01 21 7.32357295e+06 -2.80414701e+06 4.36544664e+06 | 7.32357295e+06 -2.80414701e+06 4.36544664e+06 22 -4.23541087e+01 5.28033693e+01 1.19985966e+01 | -4.23541087e+01 5.28033693e+01 1.19985966e+01 23 -7.32351323e+06 2.80410141e+06 -4.36543082e+06 | -7.32351323e+06 2.80410141e+06 -4.36543082e+06 24 -1.73732026e+01 -7.20748827e+00 -2.78215847e+01 | -1.73732026e+01 -7.20748827e+00 -2.78215847e+01 25 7.32357295e+06 -2.80414701e+06 4.36544664e+06 | 7.32357295e+06 -2.80414701e+06 4.36544664e+06 26 -4.23541087e+01 5.28033693e+01 1.19985966e+01 | -4.23541087e+01 5.28033693e+01 1.19985966e+01 27 -7.32351323e+06 2.80410141e+06 -4.36543082e+06 | -7.32351323e+06 2.80410141e+06 -4.36543082e+06 28 -1.73732026e+01 -7.20748827e+00 -2.78215847e+01 | -1.73732026e+01 -7.20748827e+00 -2.78215847e+01 29 7.32357295e+06 -2.80414701e+06 4.36544664e+06 | 7.32357295e+06 -2.80414701e+06 4.36544664e+06 30 -4.23541087e+01 5.28033693e+01 1.19985966e+01 | -4.23541087e+01 5.28033693e+01 1.19985966e+01 31 -7.32351323e+06 2.80410141e+06 -4.36543082e+06 | -7.32351323e+06 2.80410141e+06 -4.36543082e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = He, PBC = TTF (Configuration in file "config-He-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 173.6455280001967 2^p V(r_1,...,r_N) = 173.6455280001965 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.48442848e+02 -3.27183614e+02 -9.69639109e+02 | 2.48442848e+02 -3.27183614e+02 -9.69639109e+02 1 -8.13292275e+02 1.68715843e+02 -1.54617068e+02 | -8.13292275e+02 1.68715843e+02 -1.54617068e+02 2 5.42141502e+02 8.63697890e+01 1.29355240e+03 | 5.42141502e+02 8.63697890e+01 1.29355240e+03 3 2.27079251e+01 7.20979817e+01 -1.69296219e+02 | 2.27079251e+01 7.20979817e+01 -1.69296219e+02 4 2.48442848e+02 -3.27183614e+02 -9.69639109e+02 | 2.48442848e+02 -3.27183614e+02 -9.69639109e+02 5 -8.13292275e+02 1.68715843e+02 -1.54617068e+02 | -8.13292275e+02 1.68715843e+02 -1.54617068e+02 6 5.42141502e+02 8.63697890e+01 1.29355240e+03 | 5.42141502e+02 8.63697890e+01 1.29355240e+03 7 2.27079251e+01 7.20979817e+01 -1.69296219e+02 | 2.27079251e+01 7.20979817e+01 -1.69296219e+02 8 2.48442848e+02 -3.27183614e+02 -9.69639109e+02 | 2.48442848e+02 -3.27183614e+02 -9.69639109e+02 9 -8.13292275e+02 1.68715843e+02 -1.54617068e+02 | -8.13292275e+02 1.68715843e+02 -1.54617068e+02 10 5.42141502e+02 8.63697890e+01 1.29355240e+03 | 5.42141502e+02 8.63697890e+01 1.29355240e+03 11 2.27079251e+01 7.20979817e+01 -1.69296219e+02 | 2.27079251e+01 7.20979817e+01 -1.69296219e+02 12 2.48442848e+02 -3.27183614e+02 -9.69639109e+02 | 2.48442848e+02 -3.27183614e+02 -9.69639109e+02 13 -8.13292275e+02 1.68715843e+02 -1.54617068e+02 | -8.13292275e+02 1.68715843e+02 -1.54617068e+02 14 5.42141502e+02 8.63697890e+01 1.29355240e+03 | 5.42141502e+02 8.63697890e+01 1.29355240e+03 15 2.27079251e+01 7.20979817e+01 -1.69296219e+02 | 2.27079251e+01 7.20979817e+01 -1.69296219e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = He, PBC = TFT (Configuration in file "config-He-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 18390.930653505995 2^p V(r_1,...,r_N) = 18390.93065350604 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.74603350e+04 -3.51378540e+04 -7.32700246e+04 | 1.74603350e+04 -3.51378540e+04 -7.32700246e+04 1 -1.27392462e+05 -6.27146272e+04 2.13282085e+05 | -1.27392462e+05 -6.27146272e+04 2.13282085e+05 2 -1.74861141e+04 3.51115247e+04 7.32574410e+04 | -1.74861141e+04 3.51115247e+04 7.32574410e+04 3 1.27418241e+05 6.27409566e+04 -2.13269501e+05 | 1.27418241e+05 6.27409566e+04 -2.13269501e+05 4 1.74603350e+04 -3.51378540e+04 -7.32700246e+04 | 1.74603350e+04 -3.51378540e+04 -7.32700246e+04 5 -1.27392462e+05 -6.27146272e+04 2.13282085e+05 | -1.27392462e+05 -6.27146272e+04 2.13282085e+05 6 -1.74861141e+04 3.51115247e+04 7.32574410e+04 | -1.74861141e+04 3.51115247e+04 7.32574410e+04 7 1.27418241e+05 6.27409566e+04 -2.13269501e+05 | 1.27418241e+05 6.27409566e+04 -2.13269501e+05 8 1.74603350e+04 -3.51378540e+04 -7.32700246e+04 | 1.74603350e+04 -3.51378540e+04 -7.32700246e+04 9 -1.27392462e+05 -6.27146272e+04 2.13282085e+05 | -1.27392462e+05 -6.27146272e+04 2.13282085e+05 10 -1.74861141e+04 3.51115247e+04 7.32574410e+04 | -1.74861141e+04 3.51115247e+04 7.32574410e+04 11 1.27418241e+05 6.27409566e+04 -2.13269501e+05 | 1.27418241e+05 6.27409566e+04 -2.13269501e+05 12 1.74603350e+04 -3.51378540e+04 -7.32700246e+04 | 1.74603350e+04 -3.51378540e+04 -7.32700246e+04 13 -1.27392462e+05 -6.27146272e+04 2.13282085e+05 | -1.27392462e+05 -6.27146272e+04 2.13282085e+05 14 -1.74861141e+04 3.51115247e+04 7.32574410e+04 | -1.74861141e+04 3.51115247e+04 7.32574410e+04 15 1.27418241e+05 6.27409566e+04 -2.13269501e+05 | 1.27418241e+05 6.27409566e+04 -2.13269501e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = He, PBC = TFF (Configuration in file "config-He-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 20.655701241953313 2^p V(r_1,...,r_N) = 20.655701241953338 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.19890222e+02 -1.55557030e+02 -4.96319739e+01 | 1.19890222e+02 -1.55557030e+02 -4.96319739e+01 1 1.79721649e+02 1.24316492e+02 -3.55084072e+01 | 1.79721649e+02 1.24316492e+02 -3.55084072e+01 2 -3.08318144e+02 3.55077172e+01 5.61477913e+01 | -3.08318144e+02 3.55077172e+01 5.61477913e+01 3 8.70627283e+00 -4.26717920e+00 2.89925898e+01 | 8.70627283e+00 -4.26717920e+00 2.89925898e+01 4 1.19890222e+02 -1.55557030e+02 -4.96319739e+01 | 1.19890222e+02 -1.55557030e+02 -4.96319739e+01 5 1.79721649e+02 1.24316492e+02 -3.55084072e+01 | 1.79721649e+02 1.24316492e+02 -3.55084072e+01 6 -3.08318144e+02 3.55077172e+01 5.61477913e+01 | -3.08318144e+02 3.55077172e+01 5.61477913e+01 7 8.70627283e+00 -4.26717920e+00 2.89925898e+01 | 8.70627283e+00 -4.26717920e+00 2.89925898e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = He, PBC = FTT (Configuration in file "config-He-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5.200564032915634 2^p V(r_1,...,r_N) = 5.2005640329156035 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.73124010e+01 -2.80514471e+01 1.08635720e+01 | -2.73124010e+01 -2.80514471e+01 1.08635720e+01 1 2.62366527e+01 2.80835487e+01 -1.46150860e+01 | 2.62366527e+01 2.80835487e+01 -1.46150860e+01 2 3.06746914e+00 2.49352213e+00 4.27859485e-01 | 3.06746914e+00 2.49352213e+00 4.27859485e-01 3 -1.99172087e+00 -2.52562364e+00 3.32365448e+00 | -1.99172087e+00 -2.52562364e+00 3.32365448e+00 4 -2.73124010e+01 -2.80514471e+01 1.08635720e+01 | -2.73124010e+01 -2.80514471e+01 1.08635720e+01 5 2.62366527e+01 2.80835487e+01 -1.46150860e+01 | 2.62366527e+01 2.80835487e+01 -1.46150860e+01 6 3.06746914e+00 2.49352213e+00 4.27859485e-01 | 3.06746914e+00 2.49352213e+00 4.27859485e-01 7 -1.99172087e+00 -2.52562364e+00 3.32365448e+00 | -1.99172087e+00 -2.52562364e+00 3.32365448e+00 8 -2.73124010e+01 -2.80514471e+01 1.08635720e+01 | -2.73124010e+01 -2.80514471e+01 1.08635720e+01 9 2.62366527e+01 2.80835487e+01 -1.46150860e+01 | 2.62366527e+01 2.80835487e+01 -1.46150860e+01 10 3.06746914e+00 2.49352213e+00 4.27859485e-01 | 3.06746914e+00 2.49352213e+00 4.27859485e-01 11 -1.99172087e+00 -2.52562364e+00 3.32365448e+00 | -1.99172087e+00 -2.52562364e+00 3.32365448e+00 12 -2.73124010e+01 -2.80514471e+01 1.08635720e+01 | -2.73124010e+01 -2.80514471e+01 1.08635720e+01 13 2.62366527e+01 2.80835487e+01 -1.46150860e+01 | 2.62366527e+01 2.80835487e+01 -1.46150860e+01 14 3.06746914e+00 2.49352213e+00 4.27859485e-01 | 3.06746914e+00 2.49352213e+00 4.27859485e-01 15 -1.99172087e+00 -2.52562364e+00 3.32365448e+00 | -1.99172087e+00 -2.52562364e+00 3.32365448e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = He, PBC = FTF (Configuration in file "config-He-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 20.983042056685616 2^p V(r_1,...,r_N) = 20.983042056685605 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.72751591e+02 -1.74984415e+02 -7.01300694e+01 | -1.72751591e+02 -1.74984415e+02 -7.01300694e+01 1 1.83087423e+02 1.95040307e+02 7.47527511e+01 | 1.83087423e+02 1.95040307e+02 7.47527511e+01 2 8.41127719e+01 -3.53628644e+01 -1.34441064e+02 | 8.41127719e+01 -3.53628644e+01 -1.34441064e+02 3 -9.44486039e+01 1.53069724e+01 1.29818382e+02 | -9.44486039e+01 1.53069724e+01 1.29818382e+02 4 -1.72751591e+02 -1.74984415e+02 -7.01300694e+01 | -1.72751591e+02 -1.74984415e+02 -7.01300694e+01 5 1.83087423e+02 1.95040307e+02 7.47527511e+01 | 1.83087423e+02 1.95040307e+02 7.47527511e+01 6 8.41127719e+01 -3.53628644e+01 -1.34441064e+02 | 8.41127719e+01 -3.53628644e+01 -1.34441064e+02 7 -9.44486039e+01 1.53069724e+01 1.29818382e+02 | -9.44486039e+01 1.53069724e+01 1.29818382e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = He, PBC = FFT (Configuration in file "config-He-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 485.85478720856713 2^p V(r_1,...,r_N) = 485.8547872085674 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.39646007e+03 2.03036489e+03 -1.23872930e+04 | -5.39646007e+03 2.03036489e+03 -1.23872930e+04 1 2.56246336e+01 1.38295653e+01 -4.81741929e+01 | 2.56246336e+01 1.38295653e+01 -4.81741929e+01 2 5.22540320e+02 2.49120964e+02 4.48121786e+02 | 5.22540320e+02 2.49120964e+02 4.48121786e+02 3 4.84829512e+03 -2.29331542e+03 1.19873454e+04 | 4.84829512e+03 -2.29331542e+03 1.19873454e+04 4 -5.39646007e+03 2.03036489e+03 -1.23872930e+04 | -5.39646007e+03 2.03036489e+03 -1.23872930e+04 5 2.56246336e+01 1.38295653e+01 -4.81741929e+01 | 2.56246336e+01 1.38295653e+01 -4.81741929e+01 6 5.22540320e+02 2.49120964e+02 4.48121786e+02 | 5.22540320e+02 2.49120964e+02 4.48121786e+02 7 4.84829512e+03 -2.29331542e+03 1.19873454e+04 | 4.84829512e+03 -2.29331542e+03 1.19873454e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hf, PBC = TTT (Configuration in file "config-Hf-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 711003.7323357231 2^p V(r_1,...,r_N) = 711003.7323357128 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.61107351e+05 -1.01267175e+05 9.14978870e+04 | -1.61107351e+05 -1.01267175e+05 9.14978870e+04 1 9.54998311e+04 1.21197056e+05 5.23845489e+04 | 9.54998311e+04 1.21197056e+05 5.23845489e+04 2 1.78300093e+05 -1.25343885e+05 -1.21643309e+05 | 1.78300093e+05 -1.25343885e+05 -1.21643309e+05 3 -1.12692573e+05 1.05414004e+05 -2.22391273e+04 | -1.12692573e+05 1.05414004e+05 -2.22391273e+04 4 -1.61107351e+05 -1.01267175e+05 9.14978870e+04 | -1.61107351e+05 -1.01267175e+05 9.14978870e+04 5 9.54998311e+04 1.21197056e+05 5.23845489e+04 | 9.54998311e+04 1.21197056e+05 5.23845489e+04 6 1.78300093e+05 -1.25343885e+05 -1.21643309e+05 | 1.78300093e+05 -1.25343885e+05 -1.21643309e+05 7 -1.12692573e+05 1.05414004e+05 -2.22391273e+04 | -1.12692573e+05 1.05414004e+05 -2.22391273e+04 8 -1.61107351e+05 -1.01267175e+05 9.14978870e+04 | -1.61107351e+05 -1.01267175e+05 9.14978870e+04 9 9.54998311e+04 1.21197056e+05 5.23845489e+04 | 9.54998311e+04 1.21197056e+05 5.23845489e+04 10 1.78300093e+05 -1.25343885e+05 -1.21643309e+05 | 1.78300093e+05 -1.25343885e+05 -1.21643309e+05 11 -1.12692573e+05 1.05414004e+05 -2.22391273e+04 | -1.12692573e+05 1.05414004e+05 -2.22391273e+04 12 -1.61107351e+05 -1.01267175e+05 9.14978870e+04 | -1.61107351e+05 -1.01267175e+05 9.14978870e+04 13 9.54998311e+04 1.21197056e+05 5.23845489e+04 | 9.54998311e+04 1.21197056e+05 5.23845489e+04 14 1.78300093e+05 -1.25343885e+05 -1.21643309e+05 | 1.78300093e+05 -1.25343885e+05 -1.21643309e+05 15 -1.12692573e+05 1.05414004e+05 -2.22391273e+04 | -1.12692573e+05 1.05414004e+05 -2.22391273e+04 16 -1.61107351e+05 -1.01267175e+05 9.14978870e+04 | -1.61107351e+05 -1.01267175e+05 9.14978870e+04 17 9.54998311e+04 1.21197056e+05 5.23845489e+04 | 9.54998311e+04 1.21197056e+05 5.23845489e+04 18 1.78300093e+05 -1.25343885e+05 -1.21643309e+05 | 1.78300093e+05 -1.25343885e+05 -1.21643309e+05 19 -1.12692573e+05 1.05414004e+05 -2.22391273e+04 | -1.12692573e+05 1.05414004e+05 -2.22391273e+04 20 -1.61107351e+05 -1.01267175e+05 9.14978870e+04 | -1.61107351e+05 -1.01267175e+05 9.14978870e+04 21 9.54998311e+04 1.21197056e+05 5.23845489e+04 | 9.54998311e+04 1.21197056e+05 5.23845489e+04 22 1.78300093e+05 -1.25343885e+05 -1.21643309e+05 | 1.78300093e+05 -1.25343885e+05 -1.21643309e+05 23 -1.12692573e+05 1.05414004e+05 -2.22391273e+04 | -1.12692573e+05 1.05414004e+05 -2.22391273e+04 24 -1.61107351e+05 -1.01267175e+05 9.14978870e+04 | -1.61107351e+05 -1.01267175e+05 9.14978870e+04 25 9.54998311e+04 1.21197056e+05 5.23845489e+04 | 9.54998311e+04 1.21197056e+05 5.23845489e+04 26 1.78300093e+05 -1.25343885e+05 -1.21643309e+05 | 1.78300093e+05 -1.25343885e+05 -1.21643309e+05 27 -1.12692573e+05 1.05414004e+05 -2.22391273e+04 | -1.12692573e+05 1.05414004e+05 -2.22391273e+04 28 -1.61107351e+05 -1.01267175e+05 9.14978870e+04 | -1.61107351e+05 -1.01267175e+05 9.14978870e+04 29 9.54998311e+04 1.21197056e+05 5.23845489e+04 | 9.54998311e+04 1.21197056e+05 5.23845489e+04 30 1.78300093e+05 -1.25343885e+05 -1.21643309e+05 | 1.78300093e+05 -1.25343885e+05 -1.21643309e+05 31 -1.12692573e+05 1.05414004e+05 -2.22391273e+04 | -1.12692573e+05 1.05414004e+05 -2.22391273e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hf, PBC = TTF (Configuration in file "config-Hf-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 339306.04858214787 2^p V(r_1,...,r_N) = 339306.04858214874 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.74722996e+05 -1.12438450e+05 -8.83833823e+04 | 1.74722996e+05 -1.12438450e+05 -8.83833823e+04 1 -9.28025705e+04 1.16082509e+05 -8.12678200e+04 | -9.28025705e+04 1.16082509e+05 -8.12678200e+04 2 -2.19181217e+04 4.24328416e+04 9.20042959e+04 | -2.19181217e+04 4.24328416e+04 9.20042959e+04 3 -6.00023042e+04 -4.60769003e+04 7.76469065e+04 | -6.00023042e+04 -4.60769003e+04 7.76469065e+04 4 1.74722996e+05 -1.12438450e+05 -8.83833823e+04 | 1.74722996e+05 -1.12438450e+05 -8.83833823e+04 5 -9.28025705e+04 1.16082509e+05 -8.12678200e+04 | -9.28025705e+04 1.16082509e+05 -8.12678200e+04 6 -2.19181217e+04 4.24328416e+04 9.20042959e+04 | -2.19181217e+04 4.24328416e+04 9.20042959e+04 7 -6.00023042e+04 -4.60769003e+04 7.76469065e+04 | -6.00023042e+04 -4.60769003e+04 7.76469065e+04 8 1.74722996e+05 -1.12438450e+05 -8.83833823e+04 | 1.74722996e+05 -1.12438450e+05 -8.83833823e+04 9 -9.28025705e+04 1.16082509e+05 -8.12678200e+04 | -9.28025705e+04 1.16082509e+05 -8.12678200e+04 10 -2.19181217e+04 4.24328416e+04 9.20042959e+04 | -2.19181217e+04 4.24328416e+04 9.20042959e+04 11 -6.00023042e+04 -4.60769003e+04 7.76469065e+04 | -6.00023042e+04 -4.60769003e+04 7.76469065e+04 12 1.74722996e+05 -1.12438450e+05 -8.83833823e+04 | 1.74722996e+05 -1.12438450e+05 -8.83833823e+04 13 -9.28025705e+04 1.16082509e+05 -8.12678200e+04 | -9.28025705e+04 1.16082509e+05 -8.12678200e+04 14 -2.19181217e+04 4.24328416e+04 9.20042959e+04 | -2.19181217e+04 4.24328416e+04 9.20042959e+04 15 -6.00023042e+04 -4.60769003e+04 7.76469065e+04 | -6.00023042e+04 -4.60769003e+04 7.76469065e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hf, PBC = TFT (Configuration in file "config-Hf-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 204892.46031369866 2^p V(r_1,...,r_N) = 204892.46031369842 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.38156892e+04 -2.79806650e+04 -8.26135709e+04 | 8.38156892e+04 -2.79806650e+04 -8.26135709e+04 1 5.43276452e+04 4.14137506e+04 2.00943801e+04 | 5.43276452e+04 4.14137506e+04 2.00943801e+04 2 -7.99170426e+04 -3.89649052e+04 1.09860565e+05 | -7.99170426e+04 -3.89649052e+04 1.09860565e+05 3 -5.82262918e+04 2.55318196e+04 -4.73413744e+04 | -5.82262918e+04 2.55318196e+04 -4.73413744e+04 4 8.38156892e+04 -2.79806650e+04 -8.26135709e+04 | 8.38156892e+04 -2.79806650e+04 -8.26135709e+04 5 5.43276452e+04 4.14137506e+04 2.00943801e+04 | 5.43276452e+04 4.14137506e+04 2.00943801e+04 6 -7.99170426e+04 -3.89649052e+04 1.09860565e+05 | -7.99170426e+04 -3.89649052e+04 1.09860565e+05 7 -5.82262918e+04 2.55318196e+04 -4.73413744e+04 | -5.82262918e+04 2.55318196e+04 -4.73413744e+04 8 8.38156892e+04 -2.79806650e+04 -8.26135709e+04 | 8.38156892e+04 -2.79806650e+04 -8.26135709e+04 9 5.43276452e+04 4.14137506e+04 2.00943801e+04 | 5.43276452e+04 4.14137506e+04 2.00943801e+04 10 -7.99170426e+04 -3.89649052e+04 1.09860565e+05 | -7.99170426e+04 -3.89649052e+04 1.09860565e+05 11 -5.82262918e+04 2.55318196e+04 -4.73413744e+04 | -5.82262918e+04 2.55318196e+04 -4.73413744e+04 12 8.38156892e+04 -2.79806650e+04 -8.26135709e+04 | 8.38156892e+04 -2.79806650e+04 -8.26135709e+04 13 5.43276452e+04 4.14137506e+04 2.00943801e+04 | 5.43276452e+04 4.14137506e+04 2.00943801e+04 14 -7.99170426e+04 -3.89649052e+04 1.09860565e+05 | -7.99170426e+04 -3.89649052e+04 1.09860565e+05 15 -5.82262918e+04 2.55318196e+04 -4.73413744e+04 | -5.82262918e+04 2.55318196e+04 -4.73413744e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hf, PBC = TFF (Configuration in file "config-Hf-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 109758.96325061754 2^p V(r_1,...,r_N) = 109758.96325061738 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.68054987e+04 -9.88094588e+04 -8.28639254e+04 | 1.68054987e+04 -9.88094588e+04 -8.28639254e+04 1 -3.57870338e+04 2.89702914e+04 -5.56612792e+04 | -3.57870338e+04 2.89702914e+04 -5.56612792e+04 2 -9.11878539e+04 -9.74934120e+04 4.90076803e+04 | -9.11878539e+04 -9.74934120e+04 4.90076803e+04 3 1.10169389e+05 1.67332579e+05 8.95175242e+04 | 1.10169389e+05 1.67332579e+05 8.95175242e+04 4 1.68054987e+04 -9.88094588e+04 -8.28639254e+04 | 1.68054987e+04 -9.88094588e+04 -8.28639254e+04 5 -3.57870338e+04 2.89702914e+04 -5.56612792e+04 | -3.57870338e+04 2.89702914e+04 -5.56612792e+04 6 -9.11878539e+04 -9.74934120e+04 4.90076803e+04 | -9.11878539e+04 -9.74934120e+04 4.90076803e+04 7 1.10169389e+05 1.67332579e+05 8.95175242e+04 | 1.10169389e+05 1.67332579e+05 8.95175242e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hf, PBC = FTT (Configuration in file "config-Hf-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 199238.53414889332 2^p V(r_1,...,r_N) = 199238.53414889303 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.75371707e+04 -1.40288356e+05 1.22544748e+05 | -2.75371707e+04 -1.40288356e+05 1.22544748e+05 1 2.66535231e+04 3.15692667e+04 -2.91516312e+04 | 2.66535231e+04 3.15692667e+04 -2.91516312e+04 2 2.04789838e+04 -2.93792290e+04 3.91870241e+04 | 2.04789838e+04 -2.93792290e+04 3.91870241e+04 3 -1.95953363e+04 1.38098318e+05 -1.32580141e+05 | -1.95953363e+04 1.38098318e+05 -1.32580141e+05 4 -2.75371707e+04 -1.40288356e+05 1.22544748e+05 | -2.75371707e+04 -1.40288356e+05 1.22544748e+05 5 2.66535231e+04 3.15692667e+04 -2.91516312e+04 | 2.66535231e+04 3.15692667e+04 -2.91516312e+04 6 2.04789838e+04 -2.93792290e+04 3.91870241e+04 | 2.04789838e+04 -2.93792290e+04 3.91870241e+04 7 -1.95953363e+04 1.38098318e+05 -1.32580141e+05 | -1.95953363e+04 1.38098318e+05 -1.32580141e+05 8 -2.75371707e+04 -1.40288356e+05 1.22544748e+05 | -2.75371707e+04 -1.40288356e+05 1.22544748e+05 9 2.66535231e+04 3.15692667e+04 -2.91516312e+04 | 2.66535231e+04 3.15692667e+04 -2.91516312e+04 10 2.04789838e+04 -2.93792290e+04 3.91870241e+04 | 2.04789838e+04 -2.93792290e+04 3.91870241e+04 11 -1.95953363e+04 1.38098318e+05 -1.32580141e+05 | -1.95953363e+04 1.38098318e+05 -1.32580141e+05 12 -2.75371707e+04 -1.40288356e+05 1.22544748e+05 | -2.75371707e+04 -1.40288356e+05 1.22544748e+05 13 2.66535231e+04 3.15692667e+04 -2.91516312e+04 | 2.66535231e+04 3.15692667e+04 -2.91516312e+04 14 2.04789838e+04 -2.93792290e+04 3.91870241e+04 | 2.04789838e+04 -2.93792290e+04 3.91870241e+04 15 -1.95953363e+04 1.38098318e+05 -1.32580141e+05 | -1.95953363e+04 1.38098318e+05 -1.32580141e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hf, PBC = FTF (Configuration in file "config-Hf-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 112856.78224573763 2^p V(r_1,...,r_N) = 112856.78224573737 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.94758139e+04 1.45505254e+05 -1.84972907e+05 | -3.94758139e+04 1.45505254e+05 -1.84972907e+05 1 2.99742584e+04 3.38255010e+04 -4.46408125e+04 | 2.99742584e+04 3.38255010e+04 -4.46408125e+04 2 5.25009990e+04 1.63238603e+02 5.64913103e+04 | 5.25009990e+04 1.63238603e+02 5.64913103e+04 3 -4.29994435e+04 -1.79493994e+05 1.73122409e+05 | -4.29994435e+04 -1.79493994e+05 1.73122409e+05 4 -3.94758139e+04 1.45505254e+05 -1.84972907e+05 | -3.94758139e+04 1.45505254e+05 -1.84972907e+05 5 2.99742584e+04 3.38255010e+04 -4.46408125e+04 | 2.99742584e+04 3.38255010e+04 -4.46408125e+04 6 5.25009990e+04 1.63238603e+02 5.64913103e+04 | 5.25009990e+04 1.63238603e+02 5.64913103e+04 7 -4.29994435e+04 -1.79493994e+05 1.73122409e+05 | -4.29994435e+04 -1.79493994e+05 1.73122409e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hf, PBC = FFT (Configuration in file "config-Hf-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 38376.205448553475 2^p V(r_1,...,r_N) = 38376.20544855347 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.80253948e+04 -2.87747405e+04 2.48529887e+04 | -1.80253948e+04 -2.87747405e+04 2.48529887e+04 1 1.91496412e+04 1.07426681e+04 1.03969355e+04 | 1.91496412e+04 1.07426681e+04 1.03969355e+04 2 3.53605060e+04 -3.04471491e+04 -1.01870247e+04 | 3.53605060e+04 -3.04471491e+04 -1.01870247e+04 3 -3.64847524e+04 4.84792215e+04 -2.50628995e+04 | -3.64847524e+04 4.84792215e+04 -2.50628995e+04 4 -1.80253948e+04 -2.87747405e+04 2.48529887e+04 | -1.80253948e+04 -2.87747405e+04 2.48529887e+04 5 1.91496412e+04 1.07426681e+04 1.03969355e+04 | 1.91496412e+04 1.07426681e+04 1.03969355e+04 6 3.53605060e+04 -3.04471491e+04 -1.01870247e+04 | 3.53605060e+04 -3.04471491e+04 -1.01870247e+04 7 -3.64847524e+04 4.84792215e+04 -2.50628995e+04 | -3.64847524e+04 4.84792215e+04 -2.50628995e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = TTT (Configuration in file "config-Hg-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 247.61191065762293 2^p V(r_1,...,r_N) = 247.61191065762804 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.02926975e+01 -8.76443817e+00 1.84326835e+01 | -4.02926975e+01 -8.76443817e+00 1.84326835e+01 1 5.74916869e+01 1.60096353e+01 -4.04892494e+01 | 5.74916869e+01 1.60096353e+01 -4.04892494e+01 2 6.28322654e+01 -4.84034351e+01 -1.03369989e+01 | 6.28322654e+01 -4.84034351e+01 -1.03369989e+01 3 -8.00312548e+01 4.11582381e+01 3.23935647e+01 | -8.00312548e+01 4.11582381e+01 3.23935647e+01 4 -4.02926975e+01 -8.76443817e+00 1.84326835e+01 | -4.02926975e+01 -8.76443817e+00 1.84326835e+01 5 5.74916869e+01 1.60096353e+01 -4.04892494e+01 | 5.74916869e+01 1.60096353e+01 -4.04892494e+01 6 6.28322654e+01 -4.84034351e+01 -1.03369989e+01 | 6.28322654e+01 -4.84034351e+01 -1.03369989e+01 7 -8.00312548e+01 4.11582381e+01 3.23935647e+01 | -8.00312548e+01 4.11582381e+01 3.23935647e+01 8 -4.02926975e+01 -8.76443817e+00 1.84326835e+01 | -4.02926975e+01 -8.76443817e+00 1.84326835e+01 9 5.74916869e+01 1.60096353e+01 -4.04892494e+01 | 5.74916869e+01 1.60096353e+01 -4.04892494e+01 10 6.28322654e+01 -4.84034351e+01 -1.03369989e+01 | 6.28322654e+01 -4.84034351e+01 -1.03369989e+01 11 -8.00312548e+01 4.11582381e+01 3.23935647e+01 | -8.00312548e+01 4.11582381e+01 3.23935647e+01 12 -4.02926975e+01 -8.76443817e+00 1.84326835e+01 | -4.02926975e+01 -8.76443817e+00 1.84326835e+01 13 5.74916869e+01 1.60096353e+01 -4.04892494e+01 | 5.74916869e+01 1.60096353e+01 -4.04892494e+01 14 6.28322654e+01 -4.84034351e+01 -1.03369989e+01 | 6.28322654e+01 -4.84034351e+01 -1.03369989e+01 15 -8.00312548e+01 4.11582381e+01 3.23935647e+01 | -8.00312548e+01 4.11582381e+01 3.23935647e+01 16 -4.02926975e+01 -8.76443817e+00 1.84326835e+01 | -4.02926975e+01 -8.76443817e+00 1.84326835e+01 17 5.74916869e+01 1.60096353e+01 -4.04892494e+01 | 5.74916869e+01 1.60096353e+01 -4.04892494e+01 18 6.28322654e+01 -4.84034351e+01 -1.03369989e+01 | 6.28322654e+01 -4.84034351e+01 -1.03369989e+01 19 -8.00312548e+01 4.11582381e+01 3.23935647e+01 | -8.00312548e+01 4.11582381e+01 3.23935647e+01 20 -4.02926975e+01 -8.76443817e+00 1.84326835e+01 | -4.02926975e+01 -8.76443817e+00 1.84326835e+01 21 5.74916869e+01 1.60096353e+01 -4.04892494e+01 | 5.74916869e+01 1.60096353e+01 -4.04892494e+01 22 6.28322654e+01 -4.84034351e+01 -1.03369989e+01 | 6.28322654e+01 -4.84034351e+01 -1.03369989e+01 23 -8.00312548e+01 4.11582381e+01 3.23935647e+01 | -8.00312548e+01 4.11582381e+01 3.23935647e+01 24 -4.02926975e+01 -8.76443817e+00 1.84326835e+01 | -4.02926975e+01 -8.76443817e+00 1.84326835e+01 25 5.74916869e+01 1.60096353e+01 -4.04892494e+01 | 5.74916869e+01 1.60096353e+01 -4.04892494e+01 26 6.28322654e+01 -4.84034351e+01 -1.03369989e+01 | 6.28322654e+01 -4.84034351e+01 -1.03369989e+01 27 -8.00312548e+01 4.11582381e+01 3.23935647e+01 | -8.00312548e+01 4.11582381e+01 3.23935647e+01 28 -4.02926975e+01 -8.76443817e+00 1.84326835e+01 | -4.02926975e+01 -8.76443817e+00 1.84326835e+01 29 5.74916869e+01 1.60096353e+01 -4.04892494e+01 | 5.74916869e+01 1.60096353e+01 -4.04892494e+01 30 6.28322654e+01 -4.84034351e+01 -1.03369989e+01 | 6.28322654e+01 -4.84034351e+01 -1.03369989e+01 31 -8.00312548e+01 4.11582381e+01 3.23935647e+01 | -8.00312548e+01 4.11582381e+01 3.23935647e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = TTF (Configuration in file "config-Hg-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 71.7303335097833 2^p V(r_1,...,r_N) = 71.73033350978291 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.11910417e+01 1.98003555e+01 -1.23135713e+01 | 3.11910417e+01 1.98003555e+01 -1.23135713e+01 1 -2.56285732e+01 -2.07526509e+01 -1.61307782e+01 | -2.56285732e+01 -2.07526509e+01 -1.61307782e+01 2 -4.25734706e+01 -3.33531785e+01 9.41257070e+00 | -4.25734706e+01 -3.33531785e+01 9.41257070e+00 3 3.70110021e+01 3.43054739e+01 1.90317788e+01 | 3.70110021e+01 3.43054739e+01 1.90317788e+01 4 3.11910417e+01 1.98003555e+01 -1.23135713e+01 | 3.11910417e+01 1.98003555e+01 -1.23135713e+01 5 -2.56285732e+01 -2.07526509e+01 -1.61307782e+01 | -2.56285732e+01 -2.07526509e+01 -1.61307782e+01 6 -4.25734706e+01 -3.33531785e+01 9.41257070e+00 | -4.25734706e+01 -3.33531785e+01 9.41257070e+00 7 3.70110021e+01 3.43054739e+01 1.90317788e+01 | 3.70110021e+01 3.43054739e+01 1.90317788e+01 8 3.11910417e+01 1.98003555e+01 -1.23135713e+01 | 3.11910417e+01 1.98003555e+01 -1.23135713e+01 9 -2.56285732e+01 -2.07526509e+01 -1.61307782e+01 | -2.56285732e+01 -2.07526509e+01 -1.61307782e+01 10 -4.25734706e+01 -3.33531785e+01 9.41257070e+00 | -4.25734706e+01 -3.33531785e+01 9.41257070e+00 11 3.70110021e+01 3.43054739e+01 1.90317788e+01 | 3.70110021e+01 3.43054739e+01 1.90317788e+01 12 3.11910417e+01 1.98003555e+01 -1.23135713e+01 | 3.11910417e+01 1.98003555e+01 -1.23135713e+01 13 -2.56285732e+01 -2.07526509e+01 -1.61307782e+01 | -2.56285732e+01 -2.07526509e+01 -1.61307782e+01 14 -4.25734706e+01 -3.33531785e+01 9.41257070e+00 | -4.25734706e+01 -3.33531785e+01 9.41257070e+00 15 3.70110021e+01 3.43054739e+01 1.90317788e+01 | 3.70110021e+01 3.43054739e+01 1.90317788e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = TFT (Configuration in file "config-Hg-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 166.53072889172668 2^p V(r_1,...,r_N) = 166.53072889172654 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.19258030e+01 -4.09607008e+01 -3.55490024e+01 | 2.19258030e+01 -4.09607008e+01 -3.55490024e+01 1 1.52140868e+01 1.87019604e+01 -8.62908969e+00 | 1.52140868e+01 1.87019604e+01 -8.62908969e+00 2 -1.58102926e+02 -1.34938592e+02 3.55820501e+01 | -1.58102926e+02 -1.34938592e+02 3.55820501e+01 3 1.20963037e+02 1.57197333e+02 8.59604195e+00 | 1.20963037e+02 1.57197333e+02 8.59604195e+00 4 2.19258030e+01 -4.09607008e+01 -3.55490024e+01 | 2.19258030e+01 -4.09607008e+01 -3.55490024e+01 5 1.52140868e+01 1.87019604e+01 -8.62908969e+00 | 1.52140868e+01 1.87019604e+01 -8.62908969e+00 6 -1.58102926e+02 -1.34938592e+02 3.55820501e+01 | -1.58102926e+02 -1.34938592e+02 3.55820501e+01 7 1.20963037e+02 1.57197333e+02 8.59604195e+00 | 1.20963037e+02 1.57197333e+02 8.59604195e+00 8 2.19258030e+01 -4.09607008e+01 -3.55490024e+01 | 2.19258030e+01 -4.09607008e+01 -3.55490024e+01 9 1.52140868e+01 1.87019604e+01 -8.62908969e+00 | 1.52140868e+01 1.87019604e+01 -8.62908969e+00 10 -1.58102926e+02 -1.34938592e+02 3.55820501e+01 | -1.58102926e+02 -1.34938592e+02 3.55820501e+01 11 1.20963037e+02 1.57197333e+02 8.59604195e+00 | 1.20963037e+02 1.57197333e+02 8.59604195e+00 12 2.19258030e+01 -4.09607008e+01 -3.55490024e+01 | 2.19258030e+01 -4.09607008e+01 -3.55490024e+01 13 1.52140868e+01 1.87019604e+01 -8.62908969e+00 | 1.52140868e+01 1.87019604e+01 -8.62908969e+00 14 -1.58102926e+02 -1.34938592e+02 3.55820501e+01 | -1.58102926e+02 -1.34938592e+02 3.55820501e+01 15 1.20963037e+02 1.57197333e+02 8.59604195e+00 | 1.20963037e+02 1.57197333e+02 8.59604195e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = TFF (Configuration in file "config-Hg-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 22.600717033408554 2^p V(r_1,...,r_N) = 22.600717033408554 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.02686924e+01 -1.24245500e+00 -5.34493104e+01 | 4.02686924e+01 -1.24245500e+00 -5.34493104e+01 1 -9.72987298e+00 9.21628620e+00 -7.60371116e+00 | -9.72987298e+00 9.21628620e+00 -7.60371116e+00 2 -3.91083719e+01 -1.32101738e+01 5.21688105e+01 | -3.91083719e+01 -1.32101738e+01 5.21688105e+01 3 8.56955242e+00 5.23634259e+00 8.88421107e+00 | 8.56955242e+00 5.23634259e+00 8.88421107e+00 4 4.02686924e+01 -1.24245500e+00 -5.34493104e+01 | 4.02686924e+01 -1.24245500e+00 -5.34493104e+01 5 -9.72987298e+00 9.21628620e+00 -7.60371116e+00 | -9.72987298e+00 9.21628620e+00 -7.60371116e+00 6 -3.91083719e+01 -1.32101738e+01 5.21688105e+01 | -3.91083719e+01 -1.32101738e+01 5.21688105e+01 7 8.56955242e+00 5.23634259e+00 8.88421107e+00 | 8.56955242e+00 5.23634259e+00 8.88421107e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = FTT (Configuration in file "config-Hg-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 691.7715013394275 2^p V(r_1,...,r_N) = 691.7715013394234 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.24849660e+01 2.92293718e+01 8.77094186e+01 | -9.24849660e+01 2.92293718e+01 8.77094186e+01 1 7.84226740e+01 6.40326874e-01 -5.71440123e+01 | 7.84226740e+01 6.40326874e-01 -5.71440123e+01 2 9.04869642e+02 8.29454170e+02 -1.63303150e+01 | 9.04869642e+02 8.29454170e+02 -1.63303150e+01 3 -8.90807350e+02 -8.59323869e+02 -1.42350913e+01 | -8.90807350e+02 -8.59323869e+02 -1.42350913e+01 4 -9.24849660e+01 2.92293718e+01 8.77094186e+01 | -9.24849660e+01 2.92293718e+01 8.77094186e+01 5 7.84226740e+01 6.40326874e-01 -5.71440123e+01 | 7.84226740e+01 6.40326874e-01 -5.71440123e+01 6 9.04869642e+02 8.29454170e+02 -1.63303150e+01 | 9.04869642e+02 8.29454170e+02 -1.63303150e+01 7 -8.90807350e+02 -8.59323869e+02 -1.42350913e+01 | -8.90807350e+02 -8.59323869e+02 -1.42350913e+01 8 -9.24849660e+01 2.92293718e+01 8.77094186e+01 | -9.24849660e+01 2.92293718e+01 8.77094186e+01 9 7.84226740e+01 6.40326874e-01 -5.71440123e+01 | 7.84226740e+01 6.40326874e-01 -5.71440123e+01 10 9.04869642e+02 8.29454170e+02 -1.63303150e+01 | 9.04869642e+02 8.29454170e+02 -1.63303150e+01 11 -8.90807350e+02 -8.59323869e+02 -1.42350913e+01 | -8.90807350e+02 -8.59323869e+02 -1.42350913e+01 12 -9.24849660e+01 2.92293718e+01 8.77094186e+01 | -9.24849660e+01 2.92293718e+01 8.77094186e+01 13 7.84226740e+01 6.40326874e-01 -5.71440123e+01 | 7.84226740e+01 6.40326874e-01 -5.71440123e+01 14 9.04869642e+02 8.29454170e+02 -1.63303150e+01 | 9.04869642e+02 8.29454170e+02 -1.63303150e+01 15 -8.90807350e+02 -8.59323869e+02 -1.42350913e+01 | -8.90807350e+02 -8.59323869e+02 -1.42350913e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = FTF (Configuration in file "config-Hg-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 71.76829930597205 2^p V(r_1,...,r_N) = 71.76829930597208 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.37052169e+01 3.44749019e+01 -6.56840711e+01 | -2.37052169e+01 3.44749019e+01 -6.56840711e+01 1 4.46322721e+01 2.43802199e+01 -5.69817639e+01 | 4.46322721e+01 2.43802199e+01 -5.69817639e+01 2 6.66602573e+01 3.07329569e+01 5.29895012e+01 | 6.66602573e+01 3.07329569e+01 5.29895012e+01 3 -8.75873126e+01 -8.95880786e+01 6.96763338e+01 | -8.75873126e+01 -8.95880786e+01 6.96763338e+01 4 -2.37052169e+01 3.44749019e+01 -6.56840711e+01 | -2.37052169e+01 3.44749019e+01 -6.56840711e+01 5 4.46322721e+01 2.43802199e+01 -5.69817639e+01 | 4.46322721e+01 2.43802199e+01 -5.69817639e+01 6 6.66602573e+01 3.07329569e+01 5.29895012e+01 | 6.66602573e+01 3.07329569e+01 5.29895012e+01 7 -8.75873126e+01 -8.95880786e+01 6.96763338e+01 | -8.75873126e+01 -8.95880786e+01 6.96763338e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = FFT (Configuration in file "config-Hg-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 57.39394529118814 2^p V(r_1,...,r_N) = 57.393945291188125 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.41571295e+01 -3.28725145e+01 -1.71739338e+01 | -5.41571295e+01 -3.28725145e+01 -1.71739338e+01 1 6.11162172e+01 8.73463306e+01 -7.98222109e+01 | 6.11162172e+01 8.73463306e+01 -7.98222109e+01 2 1.91250009e+01 -7.60424362e+01 7.90413029e+01 | 1.91250009e+01 -7.60424362e+01 7.90413029e+01 3 -2.60840887e+01 2.15686201e+01 1.79548418e+01 | -2.60840887e+01 2.15686201e+01 1.79548418e+01 4 -5.41571295e+01 -3.28725145e+01 -1.71739338e+01 | -5.41571295e+01 -3.28725145e+01 -1.71739338e+01 5 6.11162172e+01 8.73463306e+01 -7.98222109e+01 | 6.11162172e+01 8.73463306e+01 -7.98222109e+01 6 1.91250009e+01 -7.60424362e+01 7.90413029e+01 | 1.91250009e+01 -7.60424362e+01 7.90413029e+01 7 -2.60840887e+01 2.15686201e+01 1.79548418e+01 | -2.60840887e+01 2.15686201e+01 1.79548418e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ho, PBC = TTT (Configuration in file "config-Ho-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 237603.769328397 2^p V(r_1,...,r_N) = 237603.76932837605 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.12278270e+04 3.50184049e+04 2.97799931e+03 | 1.12278270e+04 3.50184049e+04 2.97799931e+03 1 -1.52991418e+04 7.08968743e+03 -1.33758094e+04 | -1.52991418e+04 7.08968743e+03 -1.33758094e+04 2 -9.46302361e+03 -2.47767867e+04 -2.06114621e+03 | -9.46302361e+03 -2.47767867e+04 -2.06114621e+03 3 1.35343384e+04 -1.73313056e+04 1.24589563e+04 | 1.35343384e+04 -1.73313056e+04 1.24589563e+04 4 1.12278270e+04 3.50184049e+04 2.97799931e+03 | 1.12278270e+04 3.50184049e+04 2.97799931e+03 5 -1.52991418e+04 7.08968743e+03 -1.33758094e+04 | -1.52991418e+04 7.08968743e+03 -1.33758094e+04 6 -9.46302361e+03 -2.47767867e+04 -2.06114621e+03 | -9.46302361e+03 -2.47767867e+04 -2.06114621e+03 7 1.35343384e+04 -1.73313056e+04 1.24589563e+04 | 1.35343384e+04 -1.73313056e+04 1.24589563e+04 8 1.12278270e+04 3.50184049e+04 2.97799931e+03 | 1.12278270e+04 3.50184049e+04 2.97799931e+03 9 -1.52991418e+04 7.08968743e+03 -1.33758094e+04 | -1.52991418e+04 7.08968743e+03 -1.33758094e+04 10 -9.46302361e+03 -2.47767867e+04 -2.06114621e+03 | -9.46302361e+03 -2.47767867e+04 -2.06114621e+03 11 1.35343384e+04 -1.73313056e+04 1.24589563e+04 | 1.35343384e+04 -1.73313056e+04 1.24589563e+04 12 1.12278270e+04 3.50184049e+04 2.97799931e+03 | 1.12278270e+04 3.50184049e+04 2.97799931e+03 13 -1.52991418e+04 7.08968743e+03 -1.33758094e+04 | -1.52991418e+04 7.08968743e+03 -1.33758094e+04 14 -9.46302361e+03 -2.47767867e+04 -2.06114621e+03 | -9.46302361e+03 -2.47767867e+04 -2.06114621e+03 15 1.35343384e+04 -1.73313056e+04 1.24589563e+04 | 1.35343384e+04 -1.73313056e+04 1.24589563e+04 16 1.12278270e+04 3.50184049e+04 2.97799931e+03 | 1.12278270e+04 3.50184049e+04 2.97799931e+03 17 -1.52991418e+04 7.08968743e+03 -1.33758094e+04 | -1.52991418e+04 7.08968743e+03 -1.33758094e+04 18 -9.46302361e+03 -2.47767867e+04 -2.06114621e+03 | -9.46302361e+03 -2.47767867e+04 -2.06114621e+03 19 1.35343384e+04 -1.73313056e+04 1.24589563e+04 | 1.35343384e+04 -1.73313056e+04 1.24589563e+04 20 1.12278270e+04 3.50184049e+04 2.97799931e+03 | 1.12278270e+04 3.50184049e+04 2.97799931e+03 21 -1.52991418e+04 7.08968743e+03 -1.33758094e+04 | -1.52991418e+04 7.08968743e+03 -1.33758094e+04 22 -9.46302361e+03 -2.47767867e+04 -2.06114621e+03 | -9.46302361e+03 -2.47767867e+04 -2.06114621e+03 23 1.35343384e+04 -1.73313056e+04 1.24589563e+04 | 1.35343384e+04 -1.73313056e+04 1.24589563e+04 24 1.12278270e+04 3.50184049e+04 2.97799931e+03 | 1.12278270e+04 3.50184049e+04 2.97799931e+03 25 -1.52991418e+04 7.08968743e+03 -1.33758094e+04 | -1.52991418e+04 7.08968743e+03 -1.33758094e+04 26 -9.46302361e+03 -2.47767867e+04 -2.06114621e+03 | -9.46302361e+03 -2.47767867e+04 -2.06114621e+03 27 1.35343384e+04 -1.73313056e+04 1.24589563e+04 | 1.35343384e+04 -1.73313056e+04 1.24589563e+04 28 1.12278270e+04 3.50184049e+04 2.97799931e+03 | 1.12278270e+04 3.50184049e+04 2.97799931e+03 29 -1.52991418e+04 7.08968743e+03 -1.33758094e+04 | -1.52991418e+04 7.08968743e+03 -1.33758094e+04 30 -9.46302361e+03 -2.47767867e+04 -2.06114621e+03 | -9.46302361e+03 -2.47767867e+04 -2.06114621e+03 31 1.35343384e+04 -1.73313056e+04 1.24589563e+04 | 1.35343384e+04 -1.73313056e+04 1.24589563e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ho, PBC = TTF (Configuration in file "config-Ho-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 peri