!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_LeeWirthShim_2005_FeCu__MO_063626065437_000 Supported species : Cu Fe random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ 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)) = 12.689414832963424 2^p V(r_1,...,r_N) = 12.689414832963408 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.38667919e+01 -1.45951149e+01 2.41161785e+00 | 1.38667919e+01 -1.45951149e+01 2.41161785e+00 1 -1.87015095e+01 9.70518322e+00 -1.32896702e-01 | -1.87015095e+01 9.70518322e+00 -1.32896702e-01 2 -2.59831821e+00 1.73356465e+00 -5.72749265e+00 | -2.59831821e+00 1.73356465e+00 -5.72749265e+00 3 7.43303584e+00 3.15636704e+00 3.44877150e+00 | 7.43303584e+00 3.15636704e+00 3.44877150e+00 4 1.38667919e+01 -1.45951149e+01 2.41161785e+00 | 1.38667919e+01 -1.45951149e+01 2.41161785e+00 5 -1.87015095e+01 9.70518322e+00 -1.32896702e-01 | -1.87015095e+01 9.70518322e+00 -1.32896702e-01 6 -2.59831821e+00 1.73356465e+00 -5.72749265e+00 | -2.59831821e+00 1.73356465e+00 -5.72749265e+00 7 7.43303584e+00 3.15636704e+00 3.44877150e+00 | 7.43303584e+00 3.15636704e+00 3.44877150e+00 8 1.38667919e+01 -1.45951149e+01 2.41161785e+00 | 1.38667919e+01 -1.45951149e+01 2.41161785e+00 9 -1.87015095e+01 9.70518322e+00 -1.32896702e-01 | -1.87015095e+01 9.70518322e+00 -1.32896702e-01 10 -2.59831821e+00 1.73356465e+00 -5.72749265e+00 | -2.59831821e+00 1.73356465e+00 -5.72749265e+00 11 7.43303584e+00 3.15636704e+00 3.44877150e+00 | 7.43303584e+00 3.15636704e+00 3.44877150e+00 12 1.38667919e+01 -1.45951149e+01 2.41161785e+00 | 1.38667919e+01 -1.45951149e+01 2.41161785e+00 13 -1.87015095e+01 9.70518322e+00 -1.32896702e-01 | -1.87015095e+01 9.70518322e+00 -1.32896702e-01 14 -2.59831821e+00 1.73356465e+00 -5.72749265e+00 | -2.59831821e+00 1.73356465e+00 -5.72749265e+00 15 7.43303584e+00 3.15636704e+00 3.44877150e+00 | 7.43303584e+00 3.15636704e+00 3.44877150e+00 16 1.38667919e+01 -1.45951149e+01 2.41161785e+00 | 1.38667919e+01 -1.45951149e+01 2.41161785e+00 17 -1.87015095e+01 9.70518322e+00 -1.32896702e-01 | -1.87015095e+01 9.70518322e+00 -1.32896702e-01 18 -2.59831821e+00 1.73356465e+00 -5.72749265e+00 | -2.59831821e+00 1.73356465e+00 -5.72749265e+00 19 7.43303584e+00 3.15636704e+00 3.44877150e+00 | 7.43303584e+00 3.15636704e+00 3.44877150e+00 20 1.38667919e+01 -1.45951149e+01 2.41161785e+00 | 1.38667919e+01 -1.45951149e+01 2.41161785e+00 21 -1.87015095e+01 9.70518322e+00 -1.32896702e-01 | -1.87015095e+01 9.70518322e+00 -1.32896702e-01 22 -2.59831821e+00 1.73356465e+00 -5.72749265e+00 | -2.59831821e+00 1.73356465e+00 -5.72749265e+00 23 7.43303584e+00 3.15636704e+00 3.44877150e+00 | 7.43303584e+00 3.15636704e+00 3.44877150e+00 24 1.38667919e+01 -1.45951149e+01 2.41161785e+00 | 1.38667919e+01 -1.45951149e+01 2.41161785e+00 25 -1.87015095e+01 9.70518322e+00 -1.32896702e-01 | -1.87015095e+01 9.70518322e+00 -1.32896702e-01 26 -2.59831821e+00 1.73356465e+00 -5.72749265e+00 | -2.59831821e+00 1.73356465e+00 -5.72749265e+00 27 7.43303584e+00 3.15636704e+00 3.44877150e+00 | 7.43303584e+00 3.15636704e+00 3.44877150e+00 28 1.38667919e+01 -1.45951149e+01 2.41161785e+00 | 1.38667919e+01 -1.45951149e+01 2.41161785e+00 29 -1.87015095e+01 9.70518322e+00 -1.32896702e-01 | -1.87015095e+01 9.70518322e+00 -1.32896702e-01 30 -2.59831821e+00 1.73356465e+00 -5.72749265e+00 | -2.59831821e+00 1.73356465e+00 -5.72749265e+00 31 7.43303584e+00 3.15636704e+00 3.44877150e+00 | 7.43303584e+00 3.15636704e+00 3.44877150e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -8.904943529547937 2^p V(r_1,...,r_N) = -8.904943529547966 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.04916744e+01 -1.21615904e+01 -6.16091679e+00 | -1.04916744e+01 -1.21615904e+01 -6.16091679e+00 1 1.24801121e+01 1.46928728e+01 -1.37491130e+01 | 1.24801121e+01 1.46928728e+01 -1.37491130e+01 2 5.68844653e+00 -8.80949399e+00 1.10142259e+01 | 5.68844653e+00 -8.80949399e+00 1.10142259e+01 3 -7.67688423e+00 6.27821156e+00 8.89580385e+00 | -7.67688423e+00 6.27821156e+00 8.89580385e+00 4 -1.04916744e+01 -1.21615904e+01 -6.16091679e+00 | -1.04916744e+01 -1.21615904e+01 -6.16091679e+00 5 1.24801121e+01 1.46928728e+01 -1.37491130e+01 | 1.24801121e+01 1.46928728e+01 -1.37491130e+01 6 5.68844653e+00 -8.80949399e+00 1.10142259e+01 | 5.68844653e+00 -8.80949399e+00 1.10142259e+01 7 -7.67688423e+00 6.27821156e+00 8.89580385e+00 | -7.67688423e+00 6.27821156e+00 8.89580385e+00 8 -1.04916744e+01 -1.21615904e+01 -6.16091679e+00 | -1.04916744e+01 -1.21615904e+01 -6.16091679e+00 9 1.24801121e+01 1.46928728e+01 -1.37491130e+01 | 1.24801121e+01 1.46928728e+01 -1.37491130e+01 10 5.68844653e+00 -8.80949399e+00 1.10142259e+01 | 5.68844653e+00 -8.80949399e+00 1.10142259e+01 11 -7.67688423e+00 6.27821156e+00 8.89580385e+00 | -7.67688423e+00 6.27821156e+00 8.89580385e+00 12 -1.04916744e+01 -1.21615904e+01 -6.16091679e+00 | -1.04916744e+01 -1.21615904e+01 -6.16091679e+00 13 1.24801121e+01 1.46928728e+01 -1.37491130e+01 | 1.24801121e+01 1.46928728e+01 -1.37491130e+01 14 5.68844653e+00 -8.80949399e+00 1.10142259e+01 | 5.68844653e+00 -8.80949399e+00 1.10142259e+01 15 -7.67688423e+00 6.27821156e+00 8.89580385e+00 | -7.67688423e+00 6.27821156e+00 8.89580385e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 15.935344767933026 2^p V(r_1,...,r_N) = 15.935344767932978 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.73179997e+01 -1.27496136e+01 1.25925907e+01 | -1.73179997e+01 -1.27496136e+01 1.25925907e+01 1 1.73409796e+01 1.80358057e+01 1.57588171e+01 | 1.73409796e+01 1.80358057e+01 1.57588171e+01 2 1.78089414e+01 -2.21054167e+01 -1.67993241e+01 | 1.78089414e+01 -2.21054167e+01 -1.67993241e+01 3 -1.78319214e+01 1.68192246e+01 -1.15520837e+01 | -1.78319214e+01 1.68192246e+01 -1.15520837e+01 4 -1.73179997e+01 -1.27496136e+01 1.25925907e+01 | -1.73179997e+01 -1.27496136e+01 1.25925907e+01 5 1.73409796e+01 1.80358057e+01 1.57588171e+01 | 1.73409796e+01 1.80358057e+01 1.57588171e+01 6 1.78089414e+01 -2.21054167e+01 -1.67993241e+01 | 1.78089414e+01 -2.21054167e+01 -1.67993241e+01 7 -1.78319214e+01 1.68192246e+01 -1.15520837e+01 | -1.78319214e+01 1.68192246e+01 -1.15520837e+01 8 -1.73179997e+01 -1.27496136e+01 1.25925907e+01 | -1.73179997e+01 -1.27496136e+01 1.25925907e+01 9 1.73409796e+01 1.80358057e+01 1.57588171e+01 | 1.73409796e+01 1.80358057e+01 1.57588171e+01 10 1.78089414e+01 -2.21054167e+01 -1.67993241e+01 | 1.78089414e+01 -2.21054167e+01 -1.67993241e+01 11 -1.78319214e+01 1.68192246e+01 -1.15520837e+01 | -1.78319214e+01 1.68192246e+01 -1.15520837e+01 12 -1.73179997e+01 -1.27496136e+01 1.25925907e+01 | -1.73179997e+01 -1.27496136e+01 1.25925907e+01 13 1.73409796e+01 1.80358057e+01 1.57588171e+01 | 1.73409796e+01 1.80358057e+01 1.57588171e+01 14 1.78089414e+01 -2.21054167e+01 -1.67993241e+01 | 1.78089414e+01 -2.21054167e+01 -1.67993241e+01 15 -1.78319214e+01 1.68192246e+01 -1.15520837e+01 | -1.78319214e+01 1.68192246e+01 -1.15520837e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -13.212166922487175 2^p V(r_1,...,r_N) = -13.212166922487176 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.25704093e+00 -1.02546644e+01 -3.13555740e+00 | -8.25704093e+00 -1.02546644e+01 -3.13555740e+00 1 8.26447040e+00 1.00524233e+01 -2.78164352e+00 | 8.26447040e+00 1.00524233e+01 -2.78164352e+00 2 3.46788277e+00 -4.38168928e+00 2.86724141e+00 | 3.46788277e+00 -4.38168928e+00 2.86724141e+00 3 -3.47531224e+00 4.58393041e+00 3.04995950e+00 | -3.47531224e+00 4.58393041e+00 3.04995950e+00 4 -8.25704093e+00 -1.02546644e+01 -3.13555740e+00 | -8.25704093e+00 -1.02546644e+01 -3.13555740e+00 5 8.26447040e+00 1.00524233e+01 -2.78164352e+00 | 8.26447040e+00 1.00524233e+01 -2.78164352e+00 6 3.46788277e+00 -4.38168928e+00 2.86724141e+00 | 3.46788277e+00 -4.38168928e+00 2.86724141e+00 7 -3.47531224e+00 4.58393041e+00 3.04995950e+00 | -3.47531224e+00 4.58393041e+00 3.04995950e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 18.74372674836024 2^p V(r_1,...,r_N) = 18.74372674836029 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.20832432e+01 -2.15853190e+01 2.96672142e+01 | -1.20832432e+01 -2.15853190e+01 2.96672142e+01 1 1.00970812e+01 -1.40777683e+01 -8.89634519e-01 | 1.00970812e+01 -1.40777683e+01 -8.89634519e-01 2 1.23039311e+01 1.20801079e+01 -3.93298208e-01 | 1.23039311e+01 1.20801079e+01 -3.93298208e-01 3 -1.03177691e+01 2.35829794e+01 -2.83842815e+01 | -1.03177691e+01 2.35829794e+01 -2.83842815e+01 4 -1.20832432e+01 -2.15853190e+01 2.96672142e+01 | -1.20832432e+01 -2.15853190e+01 2.96672142e+01 5 1.00970812e+01 -1.40777683e+01 -8.89634519e-01 | 1.00970812e+01 -1.40777683e+01 -8.89634519e-01 6 1.23039311e+01 1.20801079e+01 -3.93298208e-01 | 1.23039311e+01 1.20801079e+01 -3.93298208e-01 7 -1.03177691e+01 2.35829794e+01 -2.83842815e+01 | -1.03177691e+01 2.35829794e+01 -2.83842815e+01 8 -1.20832432e+01 -2.15853190e+01 2.96672142e+01 | -1.20832432e+01 -2.15853190e+01 2.96672142e+01 9 1.00970812e+01 -1.40777683e+01 -8.89634519e-01 | 1.00970812e+01 -1.40777683e+01 -8.89634519e-01 10 1.23039311e+01 1.20801079e+01 -3.93298208e-01 | 1.23039311e+01 1.20801079e+01 -3.93298208e-01 11 -1.03177691e+01 2.35829794e+01 -2.83842815e+01 | -1.03177691e+01 2.35829794e+01 -2.83842815e+01 12 -1.20832432e+01 -2.15853190e+01 2.96672142e+01 | -1.20832432e+01 -2.15853190e+01 2.96672142e+01 13 1.00970812e+01 -1.40777683e+01 -8.89634519e-01 | 1.00970812e+01 -1.40777683e+01 -8.89634519e-01 14 1.23039311e+01 1.20801079e+01 -3.93298208e-01 | 1.23039311e+01 1.20801079e+01 -3.93298208e-01 15 -1.03177691e+01 2.35829794e+01 -2.83842815e+01 | -1.03177691e+01 2.35829794e+01 -2.83842815e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 6.395769062112221 2^p V(r_1,...,r_N) = 6.395769062112231 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.81964240e+01 2.49040181e+00 -1.80899023e+01 | -1.81964240e+01 2.49040181e+00 -1.80899023e+01 1 1.46357770e+01 -1.12358749e+01 -1.65665924e+01 | 1.46357770e+01 -1.12358749e+01 -1.65665924e+01 2 1.88749870e+01 6.47155498e+00 2.24252573e+01 | 1.88749870e+01 6.47155498e+00 2.24252573e+01 3 -1.53143400e+01 2.27391810e+00 1.22312374e+01 | -1.53143400e+01 2.27391810e+00 1.22312374e+01 4 -1.81964240e+01 2.49040181e+00 -1.80899023e+01 | -1.81964240e+01 2.49040181e+00 -1.80899023e+01 5 1.46357770e+01 -1.12358749e+01 -1.65665924e+01 | 1.46357770e+01 -1.12358749e+01 -1.65665924e+01 6 1.88749870e+01 6.47155498e+00 2.24252573e+01 | 1.88749870e+01 6.47155498e+00 2.24252573e+01 7 -1.53143400e+01 2.27391810e+00 1.22312374e+01 | -1.53143400e+01 2.27391810e+00 1.22312374e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 24.397643685715934 2^p V(r_1,...,r_N) = 24.397643685715952 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.88450595e+01 -2.33969479e+01 -1.25715251e+01 | -1.88450595e+01 -2.33969479e+01 -1.25715251e+01 1 1.81206478e+01 2.22811342e+01 -4.47199597e+00 | 1.81206478e+01 2.22811342e+01 -4.47199597e+00 2 3.68358483e+01 -2.79176056e+01 3.86489033e+00 | 3.68358483e+01 -2.79176056e+01 3.86489033e+00 3 -3.61114365e+01 2.90334193e+01 1.31786307e+01 | -3.61114365e+01 2.90334193e+01 1.31786307e+01 4 -1.88450595e+01 -2.33969479e+01 -1.25715251e+01 | -1.88450595e+01 -2.33969479e+01 -1.25715251e+01 5 1.81206478e+01 2.22811342e+01 -4.47199597e+00 | 1.81206478e+01 2.22811342e+01 -4.47199597e+00 6 3.68358483e+01 -2.79176056e+01 3.86489033e+00 | 3.68358483e+01 -2.79176056e+01 3.86489033e+00 7 -3.61114365e+01 2.90334193e+01 1.31786307e+01 | -3.61114365e+01 2.90334193e+01 1.31786307e+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)) = 42.043906355007934 2^p V(r_1,...,r_N) = 42.04390635500825 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.67891997e+00 -1.85374177e+01 2.32092470e+01 | 1.67891997e+00 -1.85374177e+01 2.32092470e+01 1 5.31679881e+00 5.26037402e+00 -7.69079379e+00 | 5.31679881e+00 5.26037402e+00 -7.69079379e+00 2 -6.69008201e+00 -8.87569507e+00 -4.40836635e+00 | -6.69008201e+00 -8.87569507e+00 -4.40836635e+00 3 -3.05636776e-01 2.21527387e+01 -1.11100869e+01 | -3.05636776e-01 2.21527387e+01 -1.11100869e+01 4 1.67891997e+00 -1.85374177e+01 2.32092470e+01 | 1.67891997e+00 -1.85374177e+01 2.32092470e+01 5 5.31679881e+00 5.26037402e+00 -7.69079379e+00 | 5.31679881e+00 5.26037402e+00 -7.69079379e+00 6 -6.69008201e+00 -8.87569507e+00 -4.40836635e+00 | -6.69008201e+00 -8.87569507e+00 -4.40836635e+00 7 -3.05636776e-01 2.21527387e+01 -1.11100869e+01 | -3.05636776e-01 2.21527387e+01 -1.11100869e+01 8 1.67891997e+00 -1.85374177e+01 2.32092470e+01 | 1.67891997e+00 -1.85374177e+01 2.32092470e+01 9 5.31679881e+00 5.26037402e+00 -7.69079379e+00 | 5.31679881e+00 5.26037402e+00 -7.69079379e+00 10 -6.69008201e+00 -8.87569507e+00 -4.40836635e+00 | -6.69008201e+00 -8.87569507e+00 -4.40836635e+00 11 -3.05636776e-01 2.21527387e+01 -1.11100869e+01 | -3.05636776e-01 2.21527387e+01 -1.11100869e+01 12 1.67891997e+00 -1.85374177e+01 2.32092470e+01 | 1.67891997e+00 -1.85374177e+01 2.32092470e+01 13 5.31679881e+00 5.26037402e+00 -7.69079379e+00 | 5.31679881e+00 5.26037402e+00 -7.69079379e+00 14 -6.69008201e+00 -8.87569507e+00 -4.40836635e+00 | -6.69008201e+00 -8.87569507e+00 -4.40836635e+00 15 -3.05636776e-01 2.21527387e+01 -1.11100869e+01 | -3.05636776e-01 2.21527387e+01 -1.11100869e+01 16 1.67891997e+00 -1.85374177e+01 2.32092470e+01 | 1.67891997e+00 -1.85374177e+01 2.32092470e+01 17 5.31679881e+00 5.26037402e+00 -7.69079379e+00 | 5.31679881e+00 5.26037402e+00 -7.69079379e+00 18 -6.69008201e+00 -8.87569507e+00 -4.40836635e+00 | -6.69008201e+00 -8.87569507e+00 -4.40836635e+00 19 -3.05636776e-01 2.21527387e+01 -1.11100869e+01 | -3.05636776e-01 2.21527387e+01 -1.11100869e+01 20 1.67891997e+00 -1.85374177e+01 2.32092470e+01 | 1.67891997e+00 -1.85374177e+01 2.32092470e+01 21 5.31679881e+00 5.26037402e+00 -7.69079379e+00 | 5.31679881e+00 5.26037402e+00 -7.69079379e+00 22 -6.69008201e+00 -8.87569507e+00 -4.40836635e+00 | -6.69008201e+00 -8.87569507e+00 -4.40836635e+00 23 -3.05636776e-01 2.21527387e+01 -1.11100869e+01 | -3.05636776e-01 2.21527387e+01 -1.11100869e+01 24 1.67891997e+00 -1.85374177e+01 2.32092470e+01 | 1.67891997e+00 -1.85374177e+01 2.32092470e+01 25 5.31679881e+00 5.26037402e+00 -7.69079379e+00 | 5.31679881e+00 5.26037402e+00 -7.69079379e+00 26 -6.69008201e+00 -8.87569507e+00 -4.40836635e+00 | -6.69008201e+00 -8.87569507e+00 -4.40836635e+00 27 -3.05636776e-01 2.21527387e+01 -1.11100869e+01 | -3.05636776e-01 2.21527387e+01 -1.11100869e+01 28 1.67891997e+00 -1.85374177e+01 2.32092470e+01 | 1.67891997e+00 -1.85374177e+01 2.32092470e+01 29 5.31679881e+00 5.26037402e+00 -7.69079379e+00 | 5.31679881e+00 5.26037402e+00 -7.69079379e+00 30 -6.69008201e+00 -8.87569507e+00 -4.40836635e+00 | -6.69008201e+00 -8.87569507e+00 -4.40836635e+00 31 -3.05636776e-01 2.21527387e+01 -1.11100869e+01 | -3.05636776e-01 2.21527387e+01 -1.11100869e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -8.72099569806425 2^p V(r_1,...,r_N) = -8.720995698064236 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.27393720e+00 -1.19512929e+01 -8.26230452e+00 | -7.27393720e+00 -1.19512929e+01 -8.26230452e+00 1 5.89200080e+00 7.96040530e+00 -9.27852866e+00 | 5.89200080e+00 7.96040530e+00 -9.27852866e+00 2 -7.50215515e+00 9.77813646e+00 7.98000586e+00 | -7.50215515e+00 9.77813646e+00 7.98000586e+00 3 8.88409154e+00 -5.78724886e+00 9.56082732e+00 | 8.88409154e+00 -5.78724886e+00 9.56082732e+00 4 -7.27393720e+00 -1.19512929e+01 -8.26230452e+00 | -7.27393720e+00 -1.19512929e+01 -8.26230452e+00 5 5.89200080e+00 7.96040530e+00 -9.27852866e+00 | 5.89200080e+00 7.96040530e+00 -9.27852866e+00 6 -7.50215515e+00 9.77813646e+00 7.98000586e+00 | -7.50215515e+00 9.77813646e+00 7.98000586e+00 7 8.88409154e+00 -5.78724886e+00 9.56082732e+00 | 8.88409154e+00 -5.78724886e+00 9.56082732e+00 8 -7.27393720e+00 -1.19512929e+01 -8.26230452e+00 | -7.27393720e+00 -1.19512929e+01 -8.26230452e+00 9 5.89200080e+00 7.96040530e+00 -9.27852866e+00 | 5.89200080e+00 7.96040530e+00 -9.27852866e+00 10 -7.50215515e+00 9.77813646e+00 7.98000586e+00 | -7.50215515e+00 9.77813646e+00 7.98000586e+00 11 8.88409154e+00 -5.78724886e+00 9.56082732e+00 | 8.88409154e+00 -5.78724886e+00 9.56082732e+00 12 -7.27393720e+00 -1.19512929e+01 -8.26230452e+00 | -7.27393720e+00 -1.19512929e+01 -8.26230452e+00 13 5.89200080e+00 7.96040530e+00 -9.27852866e+00 | 5.89200080e+00 7.96040530e+00 -9.27852866e+00 14 -7.50215515e+00 9.77813646e+00 7.98000586e+00 | -7.50215515e+00 9.77813646e+00 7.98000586e+00 15 8.88409154e+00 -5.78724886e+00 9.56082732e+00 | 8.88409154e+00 -5.78724886e+00 9.56082732e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 47.741099370503065 2^p V(r_1,...,r_N) = 47.74109937050303 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.53872073e+01 -2.38258098e+01 1.49573273e+01 | 1.53872073e+01 -2.38258098e+01 1.49573273e+01 1 -1.78977435e+01 3.23756457e+01 2.13933087e+01 | -1.78977435e+01 3.23756457e+01 2.13933087e+01 2 -1.14336768e+01 -2.70861329e+01 -2.62563907e+01 | -1.14336768e+01 -2.70861329e+01 -2.62563907e+01 3 1.39442131e+01 1.85362971e+01 -1.00942453e+01 | 1.39442131e+01 1.85362971e+01 -1.00942453e+01 4 1.53872073e+01 -2.38258098e+01 1.49573273e+01 | 1.53872073e+01 -2.38258098e+01 1.49573273e+01 5 -1.78977435e+01 3.23756457e+01 2.13933087e+01 | -1.78977435e+01 3.23756457e+01 2.13933087e+01 6 -1.14336768e+01 -2.70861329e+01 -2.62563907e+01 | -1.14336768e+01 -2.70861329e+01 -2.62563907e+01 7 1.39442131e+01 1.85362971e+01 -1.00942453e+01 | 1.39442131e+01 1.85362971e+01 -1.00942453e+01 8 1.53872073e+01 -2.38258098e+01 1.49573273e+01 | 1.53872073e+01 -2.38258098e+01 1.49573273e+01 9 -1.78977435e+01 3.23756457e+01 2.13933087e+01 | -1.78977435e+01 3.23756457e+01 2.13933087e+01 10 -1.14336768e+01 -2.70861329e+01 -2.62563907e+01 | -1.14336768e+01 -2.70861329e+01 -2.62563907e+01 11 1.39442131e+01 1.85362971e+01 -1.00942453e+01 | 1.39442131e+01 1.85362971e+01 -1.00942453e+01 12 1.53872073e+01 -2.38258098e+01 1.49573273e+01 | 1.53872073e+01 -2.38258098e+01 1.49573273e+01 13 -1.78977435e+01 3.23756457e+01 2.13933087e+01 | -1.78977435e+01 3.23756457e+01 2.13933087e+01 14 -1.14336768e+01 -2.70861329e+01 -2.62563907e+01 | -1.14336768e+01 -2.70861329e+01 -2.62563907e+01 15 1.39442131e+01 1.85362971e+01 -1.00942453e+01 | 1.39442131e+01 1.85362971e+01 -1.00942453e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 11.894704171968108 2^p V(r_1,...,r_N) = 11.894704171968113 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.03789296e+00 -1.33140294e+01 -1.14831703e+01 | -9.03789296e+00 -1.33140294e+01 -1.14831703e+01 1 8.92883404e+00 3.26065033e+01 -2.53399081e+01 | 8.92883404e+00 3.26065033e+01 -2.53399081e+01 2 6.72983043e+00 -2.75073797e+01 2.88649136e+01 | 6.72983043e+00 -2.75073797e+01 2.88649136e+01 3 -6.62077150e+00 8.21490578e+00 7.95816473e+00 | -6.62077150e+00 8.21490578e+00 7.95816473e+00 4 -9.03789296e+00 -1.33140294e+01 -1.14831703e+01 | -9.03789296e+00 -1.33140294e+01 -1.14831703e+01 5 8.92883404e+00 3.26065033e+01 -2.53399081e+01 | 8.92883404e+00 3.26065033e+01 -2.53399081e+01 6 6.72983043e+00 -2.75073797e+01 2.88649136e+01 | 6.72983043e+00 -2.75073797e+01 2.88649136e+01 7 -6.62077150e+00 8.21490578e+00 7.95816473e+00 | -6.62077150e+00 8.21490578e+00 7.95816473e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 2.4731369650905477 2^p V(r_1,...,r_N) = 2.4731369650905273 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.71664777e+00 -1.09994638e+01 -1.41349683e+01 | -7.71664777e+00 -1.09994638e+01 -1.41349683e+01 1 8.74505014e+00 -1.17448168e+01 -1.84046904e+01 | 8.74505014e+00 -1.17448168e+01 -1.84046904e+01 2 9.01242850e+00 1.46112435e+01 1.56601177e+01 | 9.01242850e+00 1.46112435e+01 1.56601177e+01 3 -1.00408309e+01 8.13303708e+00 1.68795409e+01 | -1.00408309e+01 8.13303708e+00 1.68795409e+01 4 -7.71664777e+00 -1.09994638e+01 -1.41349683e+01 | -7.71664777e+00 -1.09994638e+01 -1.41349683e+01 5 8.74505014e+00 -1.17448168e+01 -1.84046904e+01 | 8.74505014e+00 -1.17448168e+01 -1.84046904e+01 6 9.01242850e+00 1.46112435e+01 1.56601177e+01 | 9.01242850e+00 1.46112435e+01 1.56601177e+01 7 -1.00408309e+01 8.13303708e+00 1.68795409e+01 | -1.00408309e+01 8.13303708e+00 1.68795409e+01 8 -7.71664777e+00 -1.09994638e+01 -1.41349683e+01 | -7.71664777e+00 -1.09994638e+01 -1.41349683e+01 9 8.74505014e+00 -1.17448168e+01 -1.84046904e+01 | 8.74505014e+00 -1.17448168e+01 -1.84046904e+01 10 9.01242850e+00 1.46112435e+01 1.56601177e+01 | 9.01242850e+00 1.46112435e+01 1.56601177e+01 11 -1.00408309e+01 8.13303708e+00 1.68795409e+01 | -1.00408309e+01 8.13303708e+00 1.68795409e+01 12 -7.71664777e+00 -1.09994638e+01 -1.41349683e+01 | -7.71664777e+00 -1.09994638e+01 -1.41349683e+01 13 8.74505014e+00 -1.17448168e+01 -1.84046904e+01 | 8.74505014e+00 -1.17448168e+01 -1.84046904e+01 14 9.01242850e+00 1.46112435e+01 1.56601177e+01 | 9.01242850e+00 1.46112435e+01 1.56601177e+01 15 -1.00408309e+01 8.13303708e+00 1.68795409e+01 | -1.00408309e+01 8.13303708e+00 1.68795409e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -10.985060474538669 2^p V(r_1,...,r_N) = -10.985060474538672 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.85042154e+00 4.75298692e+00 -6.15366358e+00 | -8.85042154e+00 4.75298692e+00 -6.15366358e+00 1 8.71772866e+00 -6.01418483e+00 -4.89899656e+00 | 8.71772866e+00 -6.01418483e+00 -4.89899656e+00 2 8.53838636e+00 -1.29556566e+00 6.70487133e+00 | 8.53838636e+00 -1.29556566e+00 6.70487133e+00 3 -8.40569348e+00 2.55676357e+00 4.34778882e+00 | -8.40569348e+00 2.55676357e+00 4.34778882e+00 4 -8.85042154e+00 4.75298692e+00 -6.15366358e+00 | -8.85042154e+00 4.75298692e+00 -6.15366358e+00 5 8.71772866e+00 -6.01418483e+00 -4.89899656e+00 | 8.71772866e+00 -6.01418483e+00 -4.89899656e+00 6 8.53838636e+00 -1.29556566e+00 6.70487133e+00 | 8.53838636e+00 -1.29556566e+00 6.70487133e+00 7 -8.40569348e+00 2.55676357e+00 4.34778882e+00 | -8.40569348e+00 2.55676357e+00 4.34778882e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 38.46403764176872 2^p V(r_1,...,r_N) = 38.46403764176872 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.92373930e+01 -4.11802895e+01 -1.35129304e+01 | -4.92373930e+01 -4.11802895e+01 -1.35129304e+01 1 3.51859991e+01 4.45416697e+01 -2.12574040e+01 | 3.51859991e+01 4.45416697e+01 -2.12574040e+01 2 2.85239380e+01 -1.97222890e+01 2.78820325e+01 | 2.85239380e+01 -1.97222890e+01 2.78820325e+01 3 -1.44725441e+01 1.63609088e+01 6.88830187e+00 | -1.44725441e+01 1.63609088e+01 6.88830187e+00 4 -4.92373930e+01 -4.11802895e+01 -1.35129304e+01 | -4.92373930e+01 -4.11802895e+01 -1.35129304e+01 5 3.51859991e+01 4.45416697e+01 -2.12574040e+01 | 3.51859991e+01 4.45416697e+01 -2.12574040e+01 6 2.85239380e+01 -1.97222890e+01 2.78820325e+01 | 2.85239380e+01 -1.97222890e+01 2.78820325e+01 7 -1.44725441e+01 1.63609088e+01 6.88830187e+00 | -1.44725441e+01 1.63609088e+01 6.88830187e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Fe, PBC = TTT (Configuration in file "config-CuFe-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 34.7709040359528 2^p V(r_1,...,r_N) = 34.770904035952626 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.95378318e+00 2.93536370e+00 -3.22400027e+00 | 9.95378318e+00 2.93536370e+00 -3.22400027e+00 1 1.23207609e+01 -4.25447833e+00 1.32046050e+01 | 1.23207609e+01 -4.25447833e+00 1.32046050e+01 2 -1.10296286e+01 4.42696645e+00 6.85740342e+00 | -1.10296286e+01 4.42696645e+00 6.85740342e+00 3 -1.12449155e+01 -3.10785182e+00 -1.68380081e+01 | -1.12449155e+01 -3.10785182e+00 -1.68380081e+01 4 9.95378318e+00 2.93536370e+00 -3.22400027e+00 | 9.95378318e+00 2.93536370e+00 -3.22400027e+00 5 1.23207609e+01 -4.25447833e+00 1.32046050e+01 | 1.23207609e+01 -4.25447833e+00 1.32046050e+01 6 -1.10296286e+01 4.42696645e+00 6.85740342e+00 | -1.10296286e+01 4.42696645e+00 6.85740342e+00 7 -1.12449155e+01 -3.10785182e+00 -1.68380081e+01 | -1.12449155e+01 -3.10785182e+00 -1.68380081e+01 8 9.95378318e+00 2.93536370e+00 -3.22400027e+00 | 9.95378318e+00 2.93536370e+00 -3.22400027e+00 9 1.23207609e+01 -4.25447833e+00 1.32046050e+01 | 1.23207609e+01 -4.25447833e+00 1.32046050e+01 10 -1.10296286e+01 4.42696645e+00 6.85740342e+00 | -1.10296286e+01 4.42696645e+00 6.85740342e+00 11 -1.12449155e+01 -3.10785182e+00 -1.68380081e+01 | -1.12449155e+01 -3.10785182e+00 -1.68380081e+01 12 9.95378318e+00 2.93536370e+00 -3.22400027e+00 | 9.95378318e+00 2.93536370e+00 -3.22400027e+00 13 1.23207609e+01 -4.25447833e+00 1.32046050e+01 | 1.23207609e+01 -4.25447833e+00 1.32046050e+01 14 -1.10296286e+01 4.42696645e+00 6.85740342e+00 | -1.10296286e+01 4.42696645e+00 6.85740342e+00 15 -1.12449155e+01 -3.10785182e+00 -1.68380081e+01 | -1.12449155e+01 -3.10785182e+00 -1.68380081e+01 16 9.95378318e+00 2.93536370e+00 -3.22400027e+00 | 9.95378318e+00 2.93536370e+00 -3.22400027e+00 17 1.23207609e+01 -4.25447833e+00 1.32046050e+01 | 1.23207609e+01 -4.25447833e+00 1.32046050e+01 18 -1.10296286e+01 4.42696645e+00 6.85740342e+00 | -1.10296286e+01 4.42696645e+00 6.85740342e+00 19 -1.12449155e+01 -3.10785182e+00 -1.68380081e+01 | -1.12449155e+01 -3.10785182e+00 -1.68380081e+01 20 9.95378318e+00 2.93536370e+00 -3.22400027e+00 | 9.95378318e+00 2.93536370e+00 -3.22400027e+00 21 1.23207609e+01 -4.25447833e+00 1.32046050e+01 | 1.23207609e+01 -4.25447833e+00 1.32046050e+01 22 -1.10296286e+01 4.42696645e+00 6.85740342e+00 | -1.10296286e+01 4.42696645e+00 6.85740342e+00 23 -1.12449155e+01 -3.10785182e+00 -1.68380081e+01 | -1.12449155e+01 -3.10785182e+00 -1.68380081e+01 24 9.95378318e+00 2.93536370e+00 -3.22400027e+00 | 9.95378318e+00 2.93536370e+00 -3.22400027e+00 25 1.23207609e+01 -4.25447833e+00 1.32046050e+01 | 1.23207609e+01 -4.25447833e+00 1.32046050e+01 26 -1.10296286e+01 4.42696645e+00 6.85740342e+00 | -1.10296286e+01 4.42696645e+00 6.85740342e+00 27 -1.12449155e+01 -3.10785182e+00 -1.68380081e+01 | -1.12449155e+01 -3.10785182e+00 -1.68380081e+01 28 9.95378318e+00 2.93536370e+00 -3.22400027e+00 | 9.95378318e+00 2.93536370e+00 -3.22400027e+00 29 1.23207609e+01 -4.25447833e+00 1.32046050e+01 | 1.23207609e+01 -4.25447833e+00 1.32046050e+01 30 -1.10296286e+01 4.42696645e+00 6.85740342e+00 | -1.10296286e+01 4.42696645e+00 6.85740342e+00 31 -1.12449155e+01 -3.10785182e+00 -1.68380081e+01 | -1.12449155e+01 -3.10785182e+00 -1.68380081e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Fe, PBC = TTF (Configuration in file "config-CuFe-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 14.194892450072723 2^p V(r_1,...,r_N) = 14.194892450072732 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.41998475e+01 -2.20581757e+01 -2.11288993e+01 | -1.41998475e+01 -2.20581757e+01 -2.11288993e+01 1 2.02281993e+01 1.09646980e+01 -1.73419894e+01 | 2.02281993e+01 1.09646980e+01 -1.73419894e+01 2 6.26354078e+00 8.55752921e-02 1.14069369e+01 | 6.26354078e+00 8.55752921e-02 1.14069369e+01 3 -1.22918925e+01 1.10079025e+01 2.70639517e+01 | -1.22918925e+01 1.10079025e+01 2.70639517e+01 4 -1.41998475e+01 -2.20581757e+01 -2.11288993e+01 | -1.41998475e+01 -2.20581757e+01 -2.11288993e+01 5 2.02281993e+01 1.09646980e+01 -1.73419894e+01 | 2.02281993e+01 1.09646980e+01 -1.73419894e+01 6 6.26354078e+00 8.55752921e-02 1.14069369e+01 | 6.26354078e+00 8.55752921e-02 1.14069369e+01 7 -1.22918925e+01 1.10079025e+01 2.70639517e+01 | -1.22918925e+01 1.10079025e+01 2.70639517e+01 8 -1.41998475e+01 -2.20581757e+01 -2.11288993e+01 | -1.41998475e+01 -2.20581757e+01 -2.11288993e+01 9 2.02281993e+01 1.09646980e+01 -1.73419894e+01 | 2.02281993e+01 1.09646980e+01 -1.73419894e+01 10 6.26354078e+00 8.55752921e-02 1.14069369e+01 | 6.26354078e+00 8.55752921e-02 1.14069369e+01 11 -1.22918925e+01 1.10079025e+01 2.70639517e+01 | -1.22918925e+01 1.10079025e+01 2.70639517e+01 12 -1.41998475e+01 -2.20581757e+01 -2.11288993e+01 | -1.41998475e+01 -2.20581757e+01 -2.11288993e+01 13 2.02281993e+01 1.09646980e+01 -1.73419894e+01 | 2.02281993e+01 1.09646980e+01 -1.73419894e+01 14 6.26354078e+00 8.55752921e-02 1.14069369e+01 | 6.26354078e+00 8.55752921e-02 1.14069369e+01 15 -1.22918925e+01 1.10079025e+01 2.70639517e+01 | -1.22918925e+01 1.10079025e+01 2.70639517e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Fe, PBC = TFT (Configuration in file "config-CuFe-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 36.86006895763813 2^p V(r_1,...,r_N) = 36.860068957638184 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.07037249e+01 -2.56201071e+01 -3.72912237e+01 | 2.07037249e+01 -2.56201071e+01 -3.72912237e+01 1 -5.84992904e+00 1.29660674e+01 -5.19514213e+00 | -5.84992904e+00 1.29660674e+01 -5.19514213e+00 2 -2.47136325e+01 -2.20547017e+01 1.85411370e+01 | -2.47136325e+01 -2.20547017e+01 1.85411370e+01 3 9.85983664e+00 3.47087414e+01 2.39452289e+01 | 9.85983664e+00 3.47087414e+01 2.39452289e+01 4 2.07037249e+01 -2.56201071e+01 -3.72912237e+01 | 2.07037249e+01 -2.56201071e+01 -3.72912237e+01 5 -5.84992904e+00 1.29660674e+01 -5.19514213e+00 | -5.84992904e+00 1.29660674e+01 -5.19514213e+00 6 -2.47136325e+01 -2.20547017e+01 1.85411370e+01 | -2.47136325e+01 -2.20547017e+01 1.85411370e+01 7 9.85983664e+00 3.47087414e+01 2.39452289e+01 | 9.85983664e+00 3.47087414e+01 2.39452289e+01 8 2.07037249e+01 -2.56201071e+01 -3.72912237e+01 | 2.07037249e+01 -2.56201071e+01 -3.72912237e+01 9 -5.84992904e+00 1.29660674e+01 -5.19514213e+00 | -5.84992904e+00 1.29660674e+01 -5.19514213e+00 10 -2.47136325e+01 -2.20547017e+01 1.85411370e+01 | -2.47136325e+01 -2.20547017e+01 1.85411370e+01 11 9.85983664e+00 3.47087414e+01 2.39452289e+01 | 9.85983664e+00 3.47087414e+01 2.39452289e+01 12 2.07037249e+01 -2.56201071e+01 -3.72912237e+01 | 2.07037249e+01 -2.56201071e+01 -3.72912237e+01 13 -5.84992904e+00 1.29660674e+01 -5.19514213e+00 | -5.84992904e+00 1.29660674e+01 -5.19514213e+00 14 -2.47136325e+01 -2.20547017e+01 1.85411370e+01 | -2.47136325e+01 -2.20547017e+01 1.85411370e+01 15 9.85983664e+00 3.47087414e+01 2.39452289e+01 | 9.85983664e+00 3.47087414e+01 2.39452289e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Fe, PBC = TFF (Configuration in file "config-CuFe-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -8.922761129316916 2^p V(r_1,...,r_N) = -8.922761129316918 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.09647822e+00 -1.06051063e+01 -5.99245069e+00 | -2.09647822e+00 -1.06051063e+01 -5.99245069e+00 1 2.74728986e+00 1.10690395e+01 -7.34542308e+00 | 2.74728986e+00 1.10690395e+01 -7.34542308e+00 2 4.05359411e+00 -9.06344826e+00 7.54839476e+00 | 4.05359411e+00 -9.06344826e+00 7.54839476e+00 3 -4.70440575e+00 8.59951503e+00 5.78947902e+00 | -4.70440575e+00 8.59951503e+00 5.78947902e+00 4 -2.09647822e+00 -1.06051063e+01 -5.99245069e+00 | -2.09647822e+00 -1.06051063e+01 -5.99245069e+00 5 2.74728986e+00 1.10690395e+01 -7.34542308e+00 | 2.74728986e+00 1.10690395e+01 -7.34542308e+00 6 4.05359411e+00 -9.06344826e+00 7.54839476e+00 | 4.05359411e+00 -9.06344826e+00 7.54839476e+00 7 -4.70440575e+00 8.59951503e+00 5.78947902e+00 | -4.70440575e+00 8.59951503e+00 5.78947902e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Fe, PBC = FTT (Configuration in file "config-CuFe-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 26.391454539029393 2^p V(r_1,...,r_N) = 26.39145453902938 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.67311352e+01 1.04053776e+01 -1.05819128e+01 | -2.67311352e+01 1.04053776e+01 -1.05819128e+01 1 1.82806703e+01 -1.67013445e+01 -1.42016141e+01 | 1.82806703e+01 -1.67013445e+01 -1.42016141e+01 2 2.43337762e+01 1.25699967e+01 2.27460025e+01 | 2.43337762e+01 1.25699967e+01 2.27460025e+01 3 -1.58833113e+01 -6.27402977e+00 2.03752437e+00 | -1.58833113e+01 -6.27402977e+00 2.03752437e+00 4 -2.67311352e+01 1.04053776e+01 -1.05819128e+01 | -2.67311352e+01 1.04053776e+01 -1.05819128e+01 5 1.82806703e+01 -1.67013445e+01 -1.42016141e+01 | 1.82806703e+01 -1.67013445e+01 -1.42016141e+01 6 2.43337762e+01 1.25699967e+01 2.27460025e+01 | 2.43337762e+01 1.25699967e+01 2.27460025e+01 7 -1.58833113e+01 -6.27402977e+00 2.03752437e+00 | -1.58833113e+01 -6.27402977e+00 2.03752437e+00 8 -2.67311352e+01 1.04053776e+01 -1.05819128e+01 | -2.67311352e+01 1.04053776e+01 -1.05819128e+01 9 1.82806703e+01 -1.67013445e+01 -1.42016141e+01 | 1.82806703e+01 -1.67013445e+01 -1.42016141e+01 10 2.43337762e+01 1.25699967e+01 2.27460025e+01 | 2.43337762e+01 1.25699967e+01 2.27460025e+01 11 -1.58833113e+01 -6.27402977e+00 2.03752437e+00 | -1.58833113e+01 -6.27402977e+00 2.03752437e+00 12 -2.67311352e+01 1.04053776e+01 -1.05819128e+01 | -2.67311352e+01 1.04053776e+01 -1.05819128e+01 13 1.82806703e+01 -1.67013445e+01 -1.42016141e+01 | 1.82806703e+01 -1.67013445e+01 -1.42016141e+01 14 2.43337762e+01 1.25699967e+01 2.27460025e+01 | 2.43337762e+01 1.25699967e+01 2.27460025e+01 15 -1.58833113e+01 -6.27402977e+00 2.03752437e+00 | -1.58833113e+01 -6.27402977e+00 2.03752437e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Fe, PBC = FTF (Configuration in file "config-CuFe-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -7.102781753441139 2^p V(r_1,...,r_N) = -7.102781753441146 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.50028794e+00 -6.69538180e+00 -8.29800791e+00 | -9.50028794e+00 -6.69538180e+00 -8.29800791e+00 1 7.42681653e+00 4.62622896e+00 -4.09270587e+00 | 7.42681653e+00 4.62622896e+00 -4.09270587e+00 2 1.38737444e+01 -2.23687347e+00 5.55380902e+00 | 1.38737444e+01 -2.23687347e+00 5.55380902e+00 3 -1.18002730e+01 4.30602632e+00 6.83690476e+00 | -1.18002730e+01 4.30602632e+00 6.83690476e+00 4 -9.50028794e+00 -6.69538180e+00 -8.29800791e+00 | -9.50028794e+00 -6.69538180e+00 -8.29800791e+00 5 7.42681653e+00 4.62622896e+00 -4.09270587e+00 | 7.42681653e+00 4.62622896e+00 -4.09270587e+00 6 1.38737444e+01 -2.23687347e+00 5.55380902e+00 | 1.38737444e+01 -2.23687347e+00 5.55380902e+00 7 -1.18002730e+01 4.30602632e+00 6.83690476e+00 | -1.18002730e+01 4.30602632e+00 6.83690476e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Fe, PBC = FFT (Configuration in file "config-CuFe-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 40.474457565019335 2^p V(r_1,...,r_N) = 40.474457565019314 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.37425691e+01 -4.05676134e+01 2.33686856e+01 | -3.37425691e+01 -4.05676134e+01 2.33686856e+01 1 2.93180772e+01 3.72871660e+01 1.21581097e+01 | 2.93180772e+01 3.72871660e+01 1.21581097e+01 2 3.90637454e+01 -2.94649400e+01 -1.92031775e+01 | 3.90637454e+01 -2.94649400e+01 -1.92031775e+01 3 -3.46392535e+01 3.27453874e+01 -1.63236178e+01 | -3.46392535e+01 3.27453874e+01 -1.63236178e+01 4 -3.37425691e+01 -4.05676134e+01 2.33686856e+01 | -3.37425691e+01 -4.05676134e+01 2.33686856e+01 5 2.93180772e+01 3.72871660e+01 1.21581097e+01 | 2.93180772e+01 3.72871660e+01 1.21581097e+01 6 3.90637454e+01 -2.94649400e+01 -1.92031775e+01 | 3.90637454e+01 -2.94649400e+01 -1.92031775e+01 7 -3.46392535e+01 3.27453874e+01 -1.63236178e+01 | -3.46392535e+01 3.27453874e+01 -1.63236178e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.