Model Extended KIM ID = === Verification check vc-periodicity-support start (2022-11-29 18:16:06) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_MendelevKramerOtt_2009_CuZr__MO_600021860456_005 Supported species : Cu Zr 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)) = 25.356858251989493 2^p V(r_1,...,r_N) = 25.35685825198937 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.25140371e+01 -2.54211361e+01 3.66220757e-01 | 2.25140371e+01 -2.54211361e+01 3.66220757e-01 1 -3.10481007e+01 2.33157445e+01 -4.66099597e+00 | -3.10481007e+01 2.33157445e+01 -4.66099597e+00 2 -2.56751409e-01 -1.70912865e+00 1.47129585e+00 | -2.56751409e-01 -1.70912865e+00 1.47129585e+00 3 8.79081493e+00 3.81452022e+00 2.82347936e+00 | 8.79081493e+00 3.81452022e+00 2.82347936e+00 4 2.25140371e+01 -2.54211361e+01 3.66220757e-01 | 2.25140371e+01 -2.54211361e+01 3.66220757e-01 5 -3.10481007e+01 2.33157445e+01 -4.66099597e+00 | -3.10481007e+01 2.33157445e+01 -4.66099597e+00 6 -2.56751409e-01 -1.70912865e+00 1.47129585e+00 | -2.56751409e-01 -1.70912865e+00 1.47129585e+00 7 8.79081493e+00 3.81452022e+00 2.82347936e+00 | 8.79081493e+00 3.81452022e+00 2.82347936e+00 8 2.25140371e+01 -2.54211361e+01 3.66220757e-01 | 2.25140371e+01 -2.54211361e+01 3.66220757e-01 9 -3.10481007e+01 2.33157445e+01 -4.66099597e+00 | -3.10481007e+01 2.33157445e+01 -4.66099597e+00 10 -2.56751409e-01 -1.70912865e+00 1.47129585e+00 | -2.56751409e-01 -1.70912865e+00 1.47129585e+00 11 8.79081493e+00 3.81452022e+00 2.82347936e+00 | 8.79081493e+00 3.81452022e+00 2.82347936e+00 12 2.25140371e+01 -2.54211361e+01 3.66220757e-01 | 2.25140371e+01 -2.54211361e+01 3.66220757e-01 13 -3.10481007e+01 2.33157445e+01 -4.66099597e+00 | -3.10481007e+01 2.33157445e+01 -4.66099597e+00 14 -2.56751409e-01 -1.70912865e+00 1.47129585e+00 | -2.56751409e-01 -1.70912865e+00 1.47129585e+00 15 8.79081493e+00 3.81452022e+00 2.82347936e+00 | 8.79081493e+00 3.81452022e+00 2.82347936e+00 16 2.25140371e+01 -2.54211361e+01 3.66220757e-01 | 2.25140371e+01 -2.54211361e+01 3.66220757e-01 17 -3.10481007e+01 2.33157445e+01 -4.66099597e+00 | -3.10481007e+01 2.33157445e+01 -4.66099597e+00 18 -2.56751409e-01 -1.70912865e+00 1.47129585e+00 | -2.56751409e-01 -1.70912865e+00 1.47129585e+00 19 8.79081493e+00 3.81452022e+00 2.82347936e+00 | 8.79081493e+00 3.81452022e+00 2.82347936e+00 20 2.25140371e+01 -2.54211361e+01 3.66220757e-01 | 2.25140371e+01 -2.54211361e+01 3.66220757e-01 21 -3.10481007e+01 2.33157445e+01 -4.66099597e+00 | -3.10481007e+01 2.33157445e+01 -4.66099597e+00 22 -2.56751409e-01 -1.70912865e+00 1.47129585e+00 | -2.56751409e-01 -1.70912865e+00 1.47129585e+00 23 8.79081493e+00 3.81452022e+00 2.82347936e+00 | 8.79081493e+00 3.81452022e+00 2.82347936e+00 24 2.25140371e+01 -2.54211361e+01 3.66220757e-01 | 2.25140371e+01 -2.54211361e+01 3.66220757e-01 25 -3.10481007e+01 2.33157445e+01 -4.66099597e+00 | -3.10481007e+01 2.33157445e+01 -4.66099597e+00 26 -2.56751409e-01 -1.70912865e+00 1.47129585e+00 | -2.56751409e-01 -1.70912865e+00 1.47129585e+00 27 8.79081493e+00 3.81452022e+00 2.82347936e+00 | 8.79081493e+00 3.81452022e+00 2.82347936e+00 28 2.25140371e+01 -2.54211361e+01 3.66220757e-01 | 2.25140371e+01 -2.54211361e+01 3.66220757e-01 29 -3.10481007e+01 2.33157445e+01 -4.66099597e+00 | -3.10481007e+01 2.33157445e+01 -4.66099597e+00 30 -2.56751409e-01 -1.70912865e+00 1.47129585e+00 | -2.56751409e-01 -1.70912865e+00 1.47129585e+00 31 8.79081493e+00 3.81452022e+00 2.82347936e+00 | 8.79081493e+00 3.81452022e+00 2.82347936e+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)) = 25.944214795030195 2^p V(r_1,...,r_N) = 25.9442147950303 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.29827132e+01 5.07660803e+01 -2.79733383e+01 | 3.29827132e+01 5.07660803e+01 -2.79733383e+01 1 -4.56791660e+01 -2.92823845e+01 -2.08534906e+01 | -4.56791660e+01 -2.92823845e+01 -2.08534906e+01 2 -1.29728466e+01 -1.27493741e+01 7.06017183e+00 | -1.29728466e+01 -1.27493741e+01 7.06017183e+00 3 2.56692995e+01 -8.73432177e+00 4.17666571e+01 | 2.56692995e+01 -8.73432177e+00 4.17666571e+01 4 3.29827132e+01 5.07660803e+01 -2.79733383e+01 | 3.29827132e+01 5.07660803e+01 -2.79733383e+01 5 -4.56791660e+01 -2.92823845e+01 -2.08534906e+01 | -4.56791660e+01 -2.92823845e+01 -2.08534906e+01 6 -1.29728466e+01 -1.27493741e+01 7.06017183e+00 | -1.29728466e+01 -1.27493741e+01 7.06017183e+00 7 2.56692995e+01 -8.73432177e+00 4.17666571e+01 | 2.56692995e+01 -8.73432177e+00 4.17666571e+01 8 3.29827132e+01 5.07660803e+01 -2.79733383e+01 | 3.29827132e+01 5.07660803e+01 -2.79733383e+01 9 -4.56791660e+01 -2.92823845e+01 -2.08534906e+01 | -4.56791660e+01 -2.92823845e+01 -2.08534906e+01 10 -1.29728466e+01 -1.27493741e+01 7.06017183e+00 | -1.29728466e+01 -1.27493741e+01 7.06017183e+00 11 2.56692995e+01 -8.73432177e+00 4.17666571e+01 | 2.56692995e+01 -8.73432177e+00 4.17666571e+01 12 3.29827132e+01 5.07660803e+01 -2.79733383e+01 | 3.29827132e+01 5.07660803e+01 -2.79733383e+01 13 -4.56791660e+01 -2.92823845e+01 -2.08534906e+01 | -4.56791660e+01 -2.92823845e+01 -2.08534906e+01 14 -1.29728466e+01 -1.27493741e+01 7.06017183e+00 | -1.29728466e+01 -1.27493741e+01 7.06017183e+00 15 2.56692995e+01 -8.73432177e+00 4.17666571e+01 | 2.56692995e+01 -8.73432177e+00 4.17666571e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 4.30144069261264 2^p V(r_1,...,r_N) = 4.301440692612664 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.58829415e+01 -1.72788750e+01 -2.31257552e+01 | 1.58829415e+01 -1.72788750e+01 -2.31257552e+01 1 -1.36082047e+01 1.04638943e+01 -4.33208599e+00 | -1.36082047e+01 1.04638943e+01 -4.33208599e+00 2 -3.04229519e+01 -2.58152784e+01 7.38208483e+00 | -3.04229519e+01 -2.58152784e+01 7.38208483e+00 3 2.81482151e+01 3.26302591e+01 2.00757563e+01 | 2.81482151e+01 3.26302591e+01 2.00757563e+01 4 1.58829415e+01 -1.72788750e+01 -2.31257552e+01 | 1.58829415e+01 -1.72788750e+01 -2.31257552e+01 5 -1.36082047e+01 1.04638943e+01 -4.33208599e+00 | -1.36082047e+01 1.04638943e+01 -4.33208599e+00 6 -3.04229519e+01 -2.58152784e+01 7.38208483e+00 | -3.04229519e+01 -2.58152784e+01 7.38208483e+00 7 2.81482151e+01 3.26302591e+01 2.00757563e+01 | 2.81482151e+01 3.26302591e+01 2.00757563e+01 8 1.58829415e+01 -1.72788750e+01 -2.31257552e+01 | 1.58829415e+01 -1.72788750e+01 -2.31257552e+01 9 -1.36082047e+01 1.04638943e+01 -4.33208599e+00 | -1.36082047e+01 1.04638943e+01 -4.33208599e+00 10 -3.04229519e+01 -2.58152784e+01 7.38208483e+00 | -3.04229519e+01 -2.58152784e+01 7.38208483e+00 11 2.81482151e+01 3.26302591e+01 2.00757563e+01 | 2.81482151e+01 3.26302591e+01 2.00757563e+01 12 1.58829415e+01 -1.72788750e+01 -2.31257552e+01 | 1.58829415e+01 -1.72788750e+01 -2.31257552e+01 13 -1.36082047e+01 1.04638943e+01 -4.33208599e+00 | -1.36082047e+01 1.04638943e+01 -4.33208599e+00 14 -3.04229519e+01 -2.58152784e+01 7.38208483e+00 | -3.04229519e+01 -2.58152784e+01 7.38208483e+00 15 2.81482151e+01 3.26302591e+01 2.00757563e+01 | 2.81482151e+01 3.26302591e+01 2.00757563e+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)) = -7.38581910297795 2^p V(r_1,...,r_N) = -7.38581910297795 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.87678731e+00 -1.54609538e+01 -8.70725375e+00 | 6.87678731e+00 -1.54609538e+01 -8.70725375e+00 1 -1.10926148e+01 1.03669757e+01 -6.53000527e+00 | -1.10926148e+01 1.03669757e+01 -6.53000527e+00 2 -1.54502717e+01 -1.50396752e+01 5.68978025e+00 | -1.54502717e+01 -1.50396752e+01 5.68978025e+00 3 1.96660991e+01 2.01336534e+01 9.54747876e+00 | 1.96660991e+01 2.01336534e+01 9.54747876e+00 4 6.87678731e+00 -1.54609538e+01 -8.70725375e+00 | 6.87678731e+00 -1.54609538e+01 -8.70725375e+00 5 -1.10926148e+01 1.03669757e+01 -6.53000527e+00 | -1.10926148e+01 1.03669757e+01 -6.53000527e+00 6 -1.54502717e+01 -1.50396752e+01 5.68978025e+00 | -1.54502717e+01 -1.50396752e+01 5.68978025e+00 7 1.96660991e+01 2.01336534e+01 9.54747876e+00 | 1.96660991e+01 2.01336534e+01 9.54747876e+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)) = 7.328559375045602 2^p V(r_1,...,r_N) = 7.328559375045636 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.67325535e+00 -8.08543379e+00 -7.01027702e+00 | -5.67325535e+00 -8.08543379e+00 -7.01027702e+00 1 3.72502002e-01 -3.41279833e+01 3.46870376e+01 | 3.72502002e-01 -3.41279833e+01 3.46870376e+01 2 1.20664614e+01 3.53126134e+01 -3.68434190e+01 | 1.20664614e+01 3.53126134e+01 -3.68434190e+01 3 -6.76570800e+00 6.90080375e+00 9.16665841e+00 | -6.76570800e+00 6.90080375e+00 9.16665841e+00 4 -5.67325535e+00 -8.08543379e+00 -7.01027702e+00 | -5.67325535e+00 -8.08543379e+00 -7.01027702e+00 5 3.72502002e-01 -3.41279833e+01 3.46870376e+01 | 3.72502002e-01 -3.41279833e+01 3.46870376e+01 6 1.20664614e+01 3.53126134e+01 -3.68434190e+01 | 1.20664614e+01 3.53126134e+01 -3.68434190e+01 7 -6.76570800e+00 6.90080375e+00 9.16665841e+00 | -6.76570800e+00 6.90080375e+00 9.16665841e+00 8 -5.67325535e+00 -8.08543379e+00 -7.01027702e+00 | -5.67325535e+00 -8.08543379e+00 -7.01027702e+00 9 3.72502002e-01 -3.41279833e+01 3.46870376e+01 | 3.72502002e-01 -3.41279833e+01 3.46870376e+01 10 1.20664614e+01 3.53126134e+01 -3.68434190e+01 | 1.20664614e+01 3.53126134e+01 -3.68434190e+01 11 -6.76570800e+00 6.90080375e+00 9.16665841e+00 | -6.76570800e+00 6.90080375e+00 9.16665841e+00 12 -5.67325535e+00 -8.08543379e+00 -7.01027702e+00 | -5.67325535e+00 -8.08543379e+00 -7.01027702e+00 13 3.72502002e-01 -3.41279833e+01 3.46870376e+01 | 3.72502002e-01 -3.41279833e+01 3.46870376e+01 14 1.20664614e+01 3.53126134e+01 -3.68434190e+01 | 1.20664614e+01 3.53126134e+01 -3.68434190e+01 15 -6.76570800e+00 6.90080375e+00 9.16665841e+00 | -6.76570800e+00 6.90080375e+00 9.16665841e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 0.41010608978659036 2^p V(r_1,...,r_N) = 0.41010608978660473 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.28774919e+01 -5.35330850e-01 -2.56695406e+01 | -3.28774919e+01 -5.35330850e-01 -2.56695406e+01 1 9.02230700e+00 8.68831030e+00 -9.68821720e+00 | 9.02230700e+00 8.68831030e+00 -9.68821720e+00 2 3.75902416e+01 3.06912612e+00 2.88032944e+01 | 3.75902416e+01 3.06912612e+00 2.88032944e+01 3 -1.37350567e+01 -1.12221056e+01 6.55446337e+00 | -1.37350567e+01 -1.12221056e+01 6.55446337e+00 4 -3.28774919e+01 -5.35330850e-01 -2.56695406e+01 | -3.28774919e+01 -5.35330850e-01 -2.56695406e+01 5 9.02230700e+00 8.68831030e+00 -9.68821720e+00 | 9.02230700e+00 8.68831030e+00 -9.68821720e+00 6 3.75902416e+01 3.06912612e+00 2.88032944e+01 | 3.75902416e+01 3.06912612e+00 2.88032944e+01 7 -1.37350567e+01 -1.12221056e+01 6.55446337e+00 | -1.37350567e+01 -1.12221056e+01 6.55446337e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 31.14856618386923 2^p V(r_1,...,r_N) = 31.148566183869224 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.11616043e+01 -1.67611171e+01 4.51044319e+01 | -4.11616043e+01 -1.67611171e+01 4.51044319e+01 1 2.88516115e+01 1.97758670e+01 -2.67025692e+01 | 2.88516115e+01 1.97758670e+01 -2.67025692e+01 2 7.01019443e+01 -4.11157812e+01 -2.37890020e+01 | 7.01019443e+01 -4.11157812e+01 -2.37890020e+01 3 -5.77919516e+01 3.81010313e+01 5.38713924e+00 | -5.77919516e+01 3.81010313e+01 5.38713924e+00 4 -4.11616043e+01 -1.67611171e+01 4.51044319e+01 | -4.11616043e+01 -1.67611171e+01 4.51044319e+01 5 2.88516115e+01 1.97758670e+01 -2.67025692e+01 | 2.88516115e+01 1.97758670e+01 -2.67025692e+01 6 7.01019443e+01 -4.11157812e+01 -2.37890020e+01 | 7.01019443e+01 -4.11157812e+01 -2.37890020e+01 7 -5.77919516e+01 3.81010313e+01 5.38713924e+00 | -5.77919516e+01 3.81010313e+01 5.38713924e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TTT (Configuration in file "config-Zr-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 796.9117089573531 2^p V(r_1,...,r_N) = 796.911708957373 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.75966425e+01 -7.71499880e+00 -2.14990757e+00 | -2.75966425e+01 -7.71499880e+00 -2.14990757e+00 1 2.31096339e+00 -1.52479198e+01 -9.13389052e-01 | 2.31096339e+00 -1.52479198e+01 -9.13389052e-01 2 2.50771104e+01 4.98626301e+00 6.08664834e+00 | 2.50771104e+01 4.98626301e+00 6.08664834e+00 3 2.08568669e-01 1.79766555e+01 -3.02335171e+00 | 2.08568669e-01 1.79766555e+01 -3.02335171e+00 4 -2.75966425e+01 -7.71499880e+00 -2.14990757e+00 | -2.75966425e+01 -7.71499880e+00 -2.14990757e+00 5 2.31096339e+00 -1.52479198e+01 -9.13389052e-01 | 2.31096339e+00 -1.52479198e+01 -9.13389052e-01 6 2.50771104e+01 4.98626301e+00 6.08664834e+00 | 2.50771104e+01 4.98626301e+00 6.08664834e+00 7 2.08568669e-01 1.79766555e+01 -3.02335171e+00 | 2.08568669e-01 1.79766555e+01 -3.02335171e+00 8 -2.75966425e+01 -7.71499880e+00 -2.14990757e+00 | -2.75966425e+01 -7.71499880e+00 -2.14990757e+00 9 2.31096339e+00 -1.52479198e+01 -9.13389052e-01 | 2.31096339e+00 -1.52479198e+01 -9.13389052e-01 10 2.50771104e+01 4.98626301e+00 6.08664834e+00 | 2.50771104e+01 4.98626301e+00 6.08664834e+00 11 2.08568669e-01 1.79766555e+01 -3.02335171e+00 | 2.08568669e-01 1.79766555e+01 -3.02335171e+00 12 -2.75966425e+01 -7.71499880e+00 -2.14990757e+00 | -2.75966425e+01 -7.71499880e+00 -2.14990757e+00 13 2.31096339e+00 -1.52479198e+01 -9.13389052e-01 | 2.31096339e+00 -1.52479198e+01 -9.13389052e-01 14 2.50771104e+01 4.98626301e+00 6.08664834e+00 | 2.50771104e+01 4.98626301e+00 6.08664834e+00 15 2.08568669e-01 1.79766555e+01 -3.02335171e+00 | 2.08568669e-01 1.79766555e+01 -3.02335171e+00 16 -2.75966425e+01 -7.71499880e+00 -2.14990757e+00 | -2.75966425e+01 -7.71499880e+00 -2.14990757e+00 17 2.31096339e+00 -1.52479198e+01 -9.13389052e-01 | 2.31096339e+00 -1.52479198e+01 -9.13389052e-01 18 2.50771104e+01 4.98626301e+00 6.08664834e+00 | 2.50771104e+01 4.98626301e+00 6.08664834e+00 19 2.08568669e-01 1.79766555e+01 -3.02335171e+00 | 2.08568669e-01 1.79766555e+01 -3.02335171e+00 20 -2.75966425e+01 -7.71499880e+00 -2.14990757e+00 | -2.75966425e+01 -7.71499880e+00 -2.14990757e+00 21 2.31096339e+00 -1.52479198e+01 -9.13389052e-01 | 2.31096339e+00 -1.52479198e+01 -9.13389052e-01 22 2.50771104e+01 4.98626301e+00 6.08664834e+00 | 2.50771104e+01 4.98626301e+00 6.08664834e+00 23 2.08568669e-01 1.79766555e+01 -3.02335171e+00 | 2.08568669e-01 1.79766555e+01 -3.02335171e+00 24 -2.75966425e+01 -7.71499880e+00 -2.14990757e+00 | -2.75966425e+01 -7.71499880e+00 -2.14990757e+00 25 2.31096339e+00 -1.52479198e+01 -9.13389052e-01 | 2.31096339e+00 -1.52479198e+01 -9.13389052e-01 26 2.50771104e+01 4.98626301e+00 6.08664834e+00 | 2.50771104e+01 4.98626301e+00 6.08664834e+00 27 2.08568669e-01 1.79766555e+01 -3.02335171e+00 | 2.08568669e-01 1.79766555e+01 -3.02335171e+00 28 -2.75966425e+01 -7.71499880e+00 -2.14990757e+00 | -2.75966425e+01 -7.71499880e+00 -2.14990757e+00 29 2.31096339e+00 -1.52479198e+01 -9.13389052e-01 | 2.31096339e+00 -1.52479198e+01 -9.13389052e-01 30 2.50771104e+01 4.98626301e+00 6.08664834e+00 | 2.50771104e+01 4.98626301e+00 6.08664834e+00 31 2.08568669e-01 1.79766555e+01 -3.02335171e+00 | 2.08568669e-01 1.79766555e+01 -3.02335171e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TTF (Configuration in file "config-Zr-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 381.8722916946703 2^p V(r_1,...,r_N) = 381.8722916946687 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.99000967e+01 1.05015418e+01 -7.37957207e+01 | -2.99000967e+01 1.05015418e+01 -7.37957207e+01 1 4.31559006e+01 -1.40232928e+01 -8.26261730e+01 | 4.31559006e+01 -1.40232928e+01 -8.26261730e+01 2 -4.45156668e+00 3.29755390e+01 7.63356770e+01 | -4.45156668e+00 3.29755390e+01 7.63356770e+01 3 -8.80423726e+00 -2.94537880e+01 8.00862167e+01 | -8.80423726e+00 -2.94537880e+01 8.00862167e+01 4 -2.99000967e+01 1.05015418e+01 -7.37957207e+01 | -2.99000967e+01 1.05015418e+01 -7.37957207e+01 5 4.31559006e+01 -1.40232928e+01 -8.26261730e+01 | 4.31559006e+01 -1.40232928e+01 -8.26261730e+01 6 -4.45156668e+00 3.29755390e+01 7.63356770e+01 | -4.45156668e+00 3.29755390e+01 7.63356770e+01 7 -8.80423726e+00 -2.94537880e+01 8.00862167e+01 | -8.80423726e+00 -2.94537880e+01 8.00862167e+01 8 -2.99000967e+01 1.05015418e+01 -7.37957207e+01 | -2.99000967e+01 1.05015418e+01 -7.37957207e+01 9 4.31559006e+01 -1.40232928e+01 -8.26261730e+01 | 4.31559006e+01 -1.40232928e+01 -8.26261730e+01 10 -4.45156668e+00 3.29755390e+01 7.63356770e+01 | -4.45156668e+00 3.29755390e+01 7.63356770e+01 11 -8.80423726e+00 -2.94537880e+01 8.00862167e+01 | -8.80423726e+00 -2.94537880e+01 8.00862167e+01 12 -2.99000967e+01 1.05015418e+01 -7.37957207e+01 | -2.99000967e+01 1.05015418e+01 -7.37957207e+01 13 4.31559006e+01 -1.40232928e+01 -8.26261730e+01 | 4.31559006e+01 -1.40232928e+01 -8.26261730e+01 14 -4.45156668e+00 3.29755390e+01 7.63356770e+01 | -4.45156668e+00 3.29755390e+01 7.63356770e+01 15 -8.80423726e+00 -2.94537880e+01 8.00862167e+01 | -8.80423726e+00 -2.94537880e+01 8.00862167e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TFT (Configuration in file "config-Zr-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 585.3967928556586 2^p V(r_1,...,r_N) = 585.3967928556578 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.10214746e+01 -1.31972589e+02 -9.19013773e+01 | 4.10214746e+01 -1.31972589e+02 -9.19013773e+01 1 -2.12716415e+01 8.95086518e+01 -1.19963262e+01 | -2.12716415e+01 8.95086518e+01 -1.19963262e+01 2 -8.72106581e+01 -1.23527103e+02 3.67244560e+01 | -8.72106581e+01 -1.23527103e+02 3.67244560e+01 3 6.74608250e+01 1.65991040e+02 6.71732475e+01 | 6.74608250e+01 1.65991040e+02 6.71732475e+01 4 4.10214746e+01 -1.31972589e+02 -9.19013773e+01 | 4.10214746e+01 -1.31972589e+02 -9.19013773e+01 5 -2.12716415e+01 8.95086518e+01 -1.19963262e+01 | -2.12716415e+01 8.95086518e+01 -1.19963262e+01 6 -8.72106581e+01 -1.23527103e+02 3.67244560e+01 | -8.72106581e+01 -1.23527103e+02 3.67244560e+01 7 6.74608250e+01 1.65991040e+02 6.71732475e+01 | 6.74608250e+01 1.65991040e+02 6.71732475e+01 8 4.10214746e+01 -1.31972589e+02 -9.19013773e+01 | 4.10214746e+01 -1.31972589e+02 -9.19013773e+01 9 -2.12716415e+01 8.95086518e+01 -1.19963262e+01 | -2.12716415e+01 8.95086518e+01 -1.19963262e+01 10 -8.72106581e+01 -1.23527103e+02 3.67244560e+01 | -8.72106581e+01 -1.23527103e+02 3.67244560e+01 11 6.74608250e+01 1.65991040e+02 6.71732475e+01 | 6.74608250e+01 1.65991040e+02 6.71732475e+01 12 4.10214746e+01 -1.31972589e+02 -9.19013773e+01 | 4.10214746e+01 -1.31972589e+02 -9.19013773e+01 13 -2.12716415e+01 8.95086518e+01 -1.19963262e+01 | -2.12716415e+01 8.95086518e+01 -1.19963262e+01 14 -8.72106581e+01 -1.23527103e+02 3.67244560e+01 | -8.72106581e+01 -1.23527103e+02 3.67244560e+01 15 6.74608250e+01 1.65991040e+02 6.71732475e+01 | 6.74608250e+01 1.65991040e+02 6.71732475e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TFF (Configuration in file "config-Zr-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 80.60745580482552 2^p V(r_1,...,r_N) = 80.60745580482552 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.45838385e+01 -5.11982523e+01 -3.95375894e+01 | 1.45838385e+01 -5.11982523e+01 -3.95375894e+01 1 -2.06559731e+01 4.21710520e+01 -4.72374045e+01 | -2.06559731e+01 4.21710520e+01 -4.72374045e+01 2 7.69495462e+00 -3.54458857e+01 4.01447022e+01 | 7.69495462e+00 -3.54458857e+01 4.01447022e+01 3 -1.62282006e+00 4.44730861e+01 4.66302917e+01 | -1.62282006e+00 4.44730861e+01 4.66302917e+01 4 1.45838385e+01 -5.11982523e+01 -3.95375894e+01 | 1.45838385e+01 -5.11982523e+01 -3.95375894e+01 5 -2.06559731e+01 4.21710520e+01 -4.72374045e+01 | -2.06559731e+01 4.21710520e+01 -4.72374045e+01 6 7.69495462e+00 -3.54458857e+01 4.01447022e+01 | 7.69495462e+00 -3.54458857e+01 4.01447022e+01 7 -1.62282006e+00 4.44730861e+01 4.66302917e+01 | -1.62282006e+00 4.44730861e+01 4.66302917e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = FTT (Configuration in file "config-Zr-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 445.1824449538398 2^p V(r_1,...,r_N) = 445.18244495383937 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.86421257e+01 3.35046885e+01 6.44685655e+01 | -7.86421257e+01 3.35046885e+01 6.44685655e+01 1 7.90433018e+01 -1.33701026e+01 3.50996668e+01 | 7.90433018e+01 -1.33701026e+01 3.50996668e+01 2 1.16625811e+02 5.42487697e+01 -6.34794298e+01 | 1.16625811e+02 5.42487697e+01 -6.34794298e+01 3 -1.17026987e+02 -7.43833557e+01 -3.60888025e+01 | -1.17026987e+02 -7.43833557e+01 -3.60888025e+01 4 -7.86421257e+01 3.35046885e+01 6.44685655e+01 | -7.86421257e+01 3.35046885e+01 6.44685655e+01 5 7.90433018e+01 -1.33701026e+01 3.50996668e+01 | 7.90433018e+01 -1.33701026e+01 3.50996668e+01 6 1.16625811e+02 5.42487697e+01 -6.34794298e+01 | 1.16625811e+02 5.42487697e+01 -6.34794298e+01 7 -1.17026987e+02 -7.43833557e+01 -3.60888025e+01 | -1.17026987e+02 -7.43833557e+01 -3.60888025e+01 8 -7.86421257e+01 3.35046885e+01 6.44685655e+01 | -7.86421257e+01 3.35046885e+01 6.44685655e+01 9 7.90433018e+01 -1.33701026e+01 3.50996668e+01 | 7.90433018e+01 -1.33701026e+01 3.50996668e+01 10 1.16625811e+02 5.42487697e+01 -6.34794298e+01 | 1.16625811e+02 5.42487697e+01 -6.34794298e+01 11 -1.17026987e+02 -7.43833557e+01 -3.60888025e+01 | -1.17026987e+02 -7.43833557e+01 -3.60888025e+01 12 -7.86421257e+01 3.35046885e+01 6.44685655e+01 | -7.86421257e+01 3.35046885e+01 6.44685655e+01 13 7.90433018e+01 -1.33701026e+01 3.50996668e+01 | 7.90433018e+01 -1.33701026e+01 3.50996668e+01 14 1.16625811e+02 5.42487697e+01 -6.34794298e+01 | 1.16625811e+02 5.42487697e+01 -6.34794298e+01 15 -1.17026987e+02 -7.43833557e+01 -3.60888025e+01 | -1.17026987e+02 -7.43833557e+01 -3.60888025e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = FTF (Configuration in file "config-Zr-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 78.44603864022461 2^p V(r_1,...,r_N) = 78.44603864022463 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.33342680e+01 7.43726216e+00 -5.41073870e+01 | -3.33342680e+01 7.43726216e+00 -5.41073870e+01 1 5.31905154e+01 -9.99202820e+00 -3.16515667e+01 | 5.31905154e+01 -9.99202820e+00 -3.16515667e+01 2 3.48479671e+01 1.17491483e+01 4.74821811e+01 | 3.48479671e+01 1.17491483e+01 4.74821811e+01 3 -5.47042144e+01 -9.19438227e+00 3.82767726e+01 | -5.47042144e+01 -9.19438227e+00 3.82767726e+01 4 -3.33342680e+01 7.43726216e+00 -5.41073870e+01 | -3.33342680e+01 7.43726216e+00 -5.41073870e+01 5 5.31905154e+01 -9.99202820e+00 -3.16515667e+01 | 5.31905154e+01 -9.99202820e+00 -3.16515667e+01 6 3.48479671e+01 1.17491483e+01 4.74821811e+01 | 3.48479671e+01 1.17491483e+01 4.74821811e+01 7 -5.47042144e+01 -9.19438227e+00 3.82767726e+01 | -5.47042144e+01 -9.19438227e+00 3.82767726e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = FFT (Configuration in file "config-Zr-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 105.28013861899416 2^p V(r_1,...,r_N) = 105.28013861899419 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.05911111e+01 -6.06044562e+01 -2.84644338e+01 | -4.05911111e+01 -6.06044562e+01 -2.84644338e+01 1 3.43145869e+01 4.91665857e+01 -9.44762781e+00 | 3.43145869e+01 4.91665857e+01 -9.44762781e+00 2 7.17151811e+01 -4.51694522e+01 1.69901712e+01 | 7.17151811e+01 -4.51694522e+01 1.69901712e+01 3 -6.54386570e+01 5.66073226e+01 2.09218904e+01 | -6.54386570e+01 5.66073226e+01 2.09218904e+01 4 -4.05911111e+01 -6.06044562e+01 -2.84644338e+01 | -4.05911111e+01 -6.06044562e+01 -2.84644338e+01 5 3.43145869e+01 4.91665857e+01 -9.44762781e+00 | 3.43145869e+01 4.91665857e+01 -9.44762781e+00 6 7.17151811e+01 -4.51694522e+01 1.69901712e+01 | 7.17151811e+01 -4.51694522e+01 1.69901712e+01 7 -6.54386570e+01 5.66073226e+01 2.09218904e+01 | -6.54386570e+01 5.66073226e+01 2.09218904e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Zr, PBC = TTT (Configuration in file "config-CuZr-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1179.13369105462 2^p V(r_1,...,r_N) = 1179.1336910546183 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.40542731e+01 -2.31449337e+01 -1.73026268e+01 | -6.40542731e+01 -2.31449337e+01 -1.73026268e+01 1 1.08307269e+02 1.81034970e+01 -3.64550513e+01 | 1.08307269e+02 1.81034970e+01 -3.64550513e+01 2 1.12273335e+01 3.78836488e+01 2.28942176e+01 | 1.12273335e+01 3.78836488e+01 2.28942176e+01 3 -5.54803292e+01 -3.28422121e+01 3.08634605e+01 | -5.54803292e+01 -3.28422121e+01 3.08634605e+01 4 -6.40542731e+01 -2.31449337e+01 -1.73026268e+01 | -6.40542731e+01 -2.31449337e+01 -1.73026268e+01 5 1.08307269e+02 1.81034970e+01 -3.64550513e+01 | 1.08307269e+02 1.81034970e+01 -3.64550513e+01 6 1.12273335e+01 3.78836488e+01 2.28942176e+01 | 1.12273335e+01 3.78836488e+01 2.28942176e+01 7 -5.54803292e+01 -3.28422121e+01 3.08634605e+01 | -5.54803292e+01 -3.28422121e+01 3.08634605e+01 8 -6.40542731e+01 -2.31449337e+01 -1.73026268e+01 | -6.40542731e+01 -2.31449337e+01 -1.73026268e+01 9 1.08307269e+02 1.81034970e+01 -3.64550513e+01 | 1.08307269e+02 1.81034970e+01 -3.64550513e+01 10 1.12273335e+01 3.78836488e+01 2.28942176e+01 | 1.12273335e+01 3.78836488e+01 2.28942176e+01 11 -5.54803292e+01 -3.28422121e+01 3.08634605e+01 | -5.54803292e+01 -3.28422121e+01 3.08634605e+01 12 -6.40542731e+01 -2.31449337e+01 -1.73026268e+01 | -6.40542731e+01 -2.31449337e+01 -1.73026268e+01 13 1.08307269e+02 1.81034970e+01 -3.64550513e+01 | 1.08307269e+02 1.81034970e+01 -3.64550513e+01 14 1.12273335e+01 3.78836488e+01 2.28942176e+01 | 1.12273335e+01 3.78836488e+01 2.28942176e+01 15 -5.54803292e+01 -3.28422121e+01 3.08634605e+01 | -5.54803292e+01 -3.28422121e+01 3.08634605e+01 16 -6.40542731e+01 -2.31449337e+01 -1.73026268e+01 | -6.40542731e+01 -2.31449337e+01 -1.73026268e+01 17 1.08307269e+02 1.81034970e+01 -3.64550513e+01 | 1.08307269e+02 1.81034970e+01 -3.64550513e+01 18 1.12273335e+01 3.78836488e+01 2.28942176e+01 | 1.12273335e+01 3.78836488e+01 2.28942176e+01 19 -5.54803292e+01 -3.28422121e+01 3.08634605e+01 | -5.54803292e+01 -3.28422121e+01 3.08634605e+01 20 -6.40542731e+01 -2.31449337e+01 -1.73026268e+01 | -6.40542731e+01 -2.31449337e+01 -1.73026268e+01 21 1.08307269e+02 1.81034970e+01 -3.64550513e+01 | 1.08307269e+02 1.81034970e+01 -3.64550513e+01 22 1.12273335e+01 3.78836488e+01 2.28942176e+01 | 1.12273335e+01 3.78836488e+01 2.28942176e+01 23 -5.54803292e+01 -3.28422121e+01 3.08634605e+01 | -5.54803292e+01 -3.28422121e+01 3.08634605e+01 24 -6.40542731e+01 -2.31449337e+01 -1.73026268e+01 | -6.40542731e+01 -2.31449337e+01 -1.73026268e+01 25 1.08307269e+02 1.81034970e+01 -3.64550513e+01 | 1.08307269e+02 1.81034970e+01 -3.64550513e+01 26 1.12273335e+01 3.78836488e+01 2.28942176e+01 | 1.12273335e+01 3.78836488e+01 2.28942176e+01 27 -5.54803292e+01 -3.28422121e+01 3.08634605e+01 | -5.54803292e+01 -3.28422121e+01 3.08634605e+01 28 -6.40542731e+01 -2.31449337e+01 -1.73026268e+01 | -6.40542731e+01 -2.31449337e+01 -1.73026268e+01 29 1.08307269e+02 1.81034970e+01 -3.64550513e+01 | 1.08307269e+02 1.81034970e+01 -3.64550513e+01 30 1.12273335e+01 3.78836488e+01 2.28942176e+01 | 1.12273335e+01 3.78836488e+01 2.28942176e+01 31 -5.54803292e+01 -3.28422121e+01 3.08634605e+01 | -5.54803292e+01 -3.28422121e+01 3.08634605e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Zr, PBC = TTF (Configuration in file "config-CuZr-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 221.69913879682866 2^p V(r_1,...,r_N) = 221.69913879682892 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.41296825e+01 9.97193114e+00 -6.88018302e+01 | -4.41296825e+01 9.97193114e+00 -6.88018302e+01 1 3.57128198e+01 -2.43553473e+01 -8.19851048e+01 | 3.57128198e+01 -2.43553473e+01 -8.19851048e+01 2 2.82938561e+01 1.36532020e+01 1.06464880e+02 | 2.82938561e+01 1.36532020e+01 1.06464880e+02 3 -1.98769934e+01 7.30214227e-01 4.43220553e+01 | -1.98769934e+01 7.30214227e-01 4.43220553e+01 4 -4.41296825e+01 9.97193114e+00 -6.88018302e+01 | -4.41296825e+01 9.97193114e+00 -6.88018302e+01 5 3.57128198e+01 -2.43553473e+01 -8.19851048e+01 | 3.57128198e+01 -2.43553473e+01 -8.19851048e+01 6 2.82938561e+01 1.36532020e+01 1.06464880e+02 | 2.82938561e+01 1.36532020e+01 1.06464880e+02 7 -1.98769934e+01 7.30214227e-01 4.43220553e+01 | -1.98769934e+01 7.30214227e-01 4.43220553e+01 8 -4.41296825e+01 9.97193114e+00 -6.88018302e+01 | -4.41296825e+01 9.97193114e+00 -6.88018302e+01 9 3.57128198e+01 -2.43553473e+01 -8.19851048e+01 | 3.57128198e+01 -2.43553473e+01 -8.19851048e+01 10 2.82938561e+01 1.36532020e+01 1.06464880e+02 | 2.82938561e+01 1.36532020e+01 1.06464880e+02 11 -1.98769934e+01 7.30214227e-01 4.43220553e+01 | -1.98769934e+01 7.30214227e-01 4.43220553e+01 12 -4.41296825e+01 9.97193114e+00 -6.88018302e+01 | -4.41296825e+01 9.97193114e+00 -6.88018302e+01 13 3.57128198e+01 -2.43553473e+01 -8.19851048e+01 | 3.57128198e+01 -2.43553473e+01 -8.19851048e+01 14 2.82938561e+01 1.36532020e+01 1.06464880e+02 | 2.82938561e+01 1.36532020e+01 1.06464880e+02 15 -1.98769934e+01 7.30214227e-01 4.43220553e+01 | -1.98769934e+01 7.30214227e-01 4.43220553e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Zr, PBC = TFT (Configuration in file "config-CuZr-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 193.96463287540314 2^p V(r_1,...,r_N) = 193.96463287540394 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.11162551e+01 -7.72807068e+01 -2.49635531e+01 | -4.11162551e+01 -7.72807068e+01 -2.49635531e+01 1 2.81466650e+01 9.07284439e+01 -1.17990271e+01 | 2.81466650e+01 9.07284439e+01 -1.17990271e+01 2 1.97729948e+01 -7.06787230e+01 2.86917692e+01 | 1.97729948e+01 -7.06787230e+01 2.86917692e+01 3 -6.80340461e+00 5.72309859e+01 8.07081105e+00 | -6.80340461e+00 5.72309859e+01 8.07081105e+00 4 -4.11162551e+01 -7.72807068e+01 -2.49635531e+01 | -4.11162551e+01 -7.72807068e+01 -2.49635531e+01 5 2.81466650e+01 9.07284439e+01 -1.17990271e+01 | 2.81466650e+01 9.07284439e+01 -1.17990271e+01 6 1.97729948e+01 -7.06787230e+01 2.86917692e+01 | 1.97729948e+01 -7.06787230e+01 2.86917692e+01 7 -6.80340461e+00 5.72309859e+01 8.07081105e+00 | -6.80340461e+00 5.72309859e+01 8.07081105e+00 8 -4.11162551e+01 -7.72807068e+01 -2.49635531e+01 | -4.11162551e+01 -7.72807068e+01 -2.49635531e+01 9 2.81466650e+01 9.07284439e+01 -1.17990271e+01 | 2.81466650e+01 9.07284439e+01 -1.17990271e+01 10 1.97729948e+01 -7.06787230e+01 2.86917692e+01 | 1.97729948e+01 -7.06787230e+01 2.86917692e+01 11 -6.80340461e+00 5.72309859e+01 8.07081105e+00 | -6.80340461e+00 5.72309859e+01 8.07081105e+00 12 -4.11162551e+01 -7.72807068e+01 -2.49635531e+01 | -4.11162551e+01 -7.72807068e+01 -2.49635531e+01 13 2.81466650e+01 9.07284439e+01 -1.17990271e+01 | 2.81466650e+01 9.07284439e+01 -1.17990271e+01 14 1.97729948e+01 -7.06787230e+01 2.86917692e+01 | 1.97729948e+01 -7.06787230e+01 2.86917692e+01 15 -6.80340461e+00 5.72309859e+01 8.07081105e+00 | -6.80340461e+00 5.72309859e+01 8.07081105e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Zr, PBC = TFF (Configuration in file "config-CuZr-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 89.79004619436846 2^p V(r_1,...,r_N) = 89.79004619436861 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.63976222e+01 -5.81354993e+01 -6.41070430e+01 | 3.63976222e+01 -5.81354993e+01 -6.41070430e+01 1 -2.64371299e+01 6.66173737e+01 -7.28216677e+01 | -2.64371299e+01 6.66173737e+01 -7.28216677e+01 2 -3.48083408e+01 -4.34720775e+01 8.67907778e+01 | -3.48083408e+01 -4.34720775e+01 8.67907778e+01 3 2.48478485e+01 3.49902031e+01 5.01379328e+01 | 2.48478485e+01 3.49902031e+01 5.01379328e+01 4 3.63976222e+01 -5.81354993e+01 -6.41070430e+01 | 3.63976222e+01 -5.81354993e+01 -6.41070430e+01 5 -2.64371299e+01 6.66173737e+01 -7.28216677e+01 | -2.64371299e+01 6.66173737e+01 -7.28216677e+01 6 -3.48083408e+01 -4.34720775e+01 8.67907778e+01 | -3.48083408e+01 -4.34720775e+01 8.67907778e+01 7 2.48478485e+01 3.49902031e+01 5.01379328e+01 | 2.48478485e+01 3.49902031e+01 5.01379328e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Zr, PBC = FTT (Configuration in file "config-CuZr-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 555.1625929134462 2^p V(r_1,...,r_N) = 555.162592913446 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.18086145e+02 -4.02682634e+01 -1.29153706e+02 | -1.18086145e+02 -4.02682634e+01 -1.29153706e+02 1 1.02747815e+02 5.12925783e+01 -9.59447677e+01 | 1.02747815e+02 5.12925783e+01 -9.59447677e+01 2 1.27318549e+02 -4.16508762e+01 1.32000448e+02 | 1.27318549e+02 -4.16508762e+01 1.32000448e+02 3 -1.11980219e+02 3.06265612e+01 9.30980248e+01 | -1.11980219e+02 3.06265612e+01 9.30980248e+01 4 -1.18086145e+02 -4.02682634e+01 -1.29153706e+02 | -1.18086145e+02 -4.02682634e+01 -1.29153706e+02 5 1.02747815e+02 5.12925783e+01 -9.59447677e+01 | 1.02747815e+02 5.12925783e+01 -9.59447677e+01 6 1.27318549e+02 -4.16508762e+01 1.32000448e+02 | 1.27318549e+02 -4.16508762e+01 1.32000448e+02 7 -1.11980219e+02 3.06265612e+01 9.30980248e+01 | -1.11980219e+02 3.06265612e+01 9.30980248e+01 8 -1.18086145e+02 -4.02682634e+01 -1.29153706e+02 | -1.18086145e+02 -4.02682634e+01 -1.29153706e+02 9 1.02747815e+02 5.12925783e+01 -9.59447677e+01 | 1.02747815e+02 5.12925783e+01 -9.59447677e+01 10 1.27318549e+02 -4.16508762e+01 1.32000448e+02 | 1.27318549e+02 -4.16508762e+01 1.32000448e+02 11 -1.11980219e+02 3.06265612e+01 9.30980248e+01 | -1.11980219e+02 3.06265612e+01 9.30980248e+01 12 -1.18086145e+02 -4.02682634e+01 -1.29153706e+02 | -1.18086145e+02 -4.02682634e+01 -1.29153706e+02 13 1.02747815e+02 5.12925783e+01 -9.59447677e+01 | 1.02747815e+02 5.12925783e+01 -9.59447677e+01 14 1.27318549e+02 -4.16508762e+01 1.32000448e+02 | 1.27318549e+02 -4.16508762e+01 1.32000448e+02 15 -1.11980219e+02 3.06265612e+01 9.30980248e+01 | -1.11980219e+02 3.06265612e+01 9.30980248e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Zr, PBC = FTF (Configuration in file "config-CuZr-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 102.47399268767211 2^p V(r_1,...,r_N) = 102.47399268767212 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.80577919e+01 -3.55784574e+01 -6.28912262e+01 | -5.80577919e+01 -3.55784574e+01 -6.28912262e+01 1 5.39285676e+01 2.60236421e+01 -4.09424658e+01 | 5.39285676e+01 2.60236421e+01 -4.09424658e+01 2 6.37861857e+01 -4.87709377e+01 5.53360414e+01 | 6.37861857e+01 -4.87709377e+01 5.53360414e+01 3 -5.96569614e+01 5.83257530e+01 4.84976506e+01 | -5.96569614e+01 5.83257530e+01 4.84976506e+01 4 -5.80577919e+01 -3.55784574e+01 -6.28912262e+01 | -5.80577919e+01 -3.55784574e+01 -6.28912262e+01 5 5.39285676e+01 2.60236421e+01 -4.09424658e+01 | 5.39285676e+01 2.60236421e+01 -4.09424658e+01 6 6.37861857e+01 -4.87709377e+01 5.53360414e+01 | 6.37861857e+01 -4.87709377e+01 5.53360414e+01 7 -5.96569614e+01 5.83257530e+01 4.84976506e+01 | -5.96569614e+01 5.83257530e+01 4.84976506e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Zr, PBC = FFT (Configuration in file "config-CuZr-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 66.47663077214555 2^p V(r_1,...,r_N) = 66.47663077214553 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.28425420e+01 -2.74225194e+01 -1.80997300e+01 | -6.28425420e+01 -2.74225194e+01 -1.80997300e+01 1 5.51092893e+01 5.06752666e+01 -1.13500917e+01 | 5.51092893e+01 5.06752666e+01 -1.13500917e+01 2 5.62260367e+01 -5.87603697e+01 2.86373375e+01 | 5.62260367e+01 -5.87603697e+01 2.86373375e+01 3 -4.84927840e+01 3.55076225e+01 8.12484187e-01 | -4.84927840e+01 3.55076225e+01 8.12484187e-01 4 -6.28425420e+01 -2.74225194e+01 -1.80997300e+01 | -6.28425420e+01 -2.74225194e+01 -1.80997300e+01 5 5.51092893e+01 5.06752666e+01 -1.13500917e+01 | 5.51092893e+01 5.06752666e+01 -1.13500917e+01 6 5.62260367e+01 -5.87603697e+01 2.86373375e+01 | 5.62260367e+01 -5.87603697e+01 2.86373375e+01 7 -4.84927840e+01 3.55076225e+01 8.12484187e-01 | -4.84927840e+01 3.55076225e+01 8.12484187e-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. === Verification check vc-periodicity-support end (2022-11-29 18:16:20) ===