Model Extended KIM ID = === Verification check vc-periodicity-support start (2022-11-30 10:14:21) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_FischerSchmitzEich_2019_CuNi__MO_266134052596_000 Supported species : Cu Ni 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)) = 63.08474336588423 2^p V(r_1,...,r_N) = 63.08474336588438 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.71240174e+01 -2.53186752e+01 -8.69003178e+00 | 1.71240174e+01 -2.53186752e+01 -8.69003178e+00 1 -2.94213080e+01 2.08225369e+01 -1.15642116e+01 | -2.94213080e+01 2.08225369e+01 -1.15642116e+01 2 -4.96595271e+00 -1.12434612e+01 -1.69875592e+00 | -4.96595271e+00 -1.12434612e+01 -1.69875592e+00 3 1.72632432e+01 1.57395995e+01 2.19529993e+01 | 1.72632432e+01 1.57395995e+01 2.19529993e+01 4 1.71240174e+01 -2.53186752e+01 -8.69003178e+00 | 1.71240174e+01 -2.53186752e+01 -8.69003178e+00 5 -2.94213080e+01 2.08225369e+01 -1.15642116e+01 | -2.94213080e+01 2.08225369e+01 -1.15642116e+01 6 -4.96595271e+00 -1.12434612e+01 -1.69875592e+00 | -4.96595271e+00 -1.12434612e+01 -1.69875592e+00 7 1.72632432e+01 1.57395995e+01 2.19529993e+01 | 1.72632432e+01 1.57395995e+01 2.19529993e+01 8 1.71240174e+01 -2.53186752e+01 -8.69003178e+00 | 1.71240174e+01 -2.53186752e+01 -8.69003178e+00 9 -2.94213080e+01 2.08225369e+01 -1.15642116e+01 | -2.94213080e+01 2.08225369e+01 -1.15642116e+01 10 -4.96595271e+00 -1.12434612e+01 -1.69875592e+00 | -4.96595271e+00 -1.12434612e+01 -1.69875592e+00 11 1.72632432e+01 1.57395995e+01 2.19529993e+01 | 1.72632432e+01 1.57395995e+01 2.19529993e+01 12 1.71240174e+01 -2.53186752e+01 -8.69003178e+00 | 1.71240174e+01 -2.53186752e+01 -8.69003178e+00 13 -2.94213080e+01 2.08225369e+01 -1.15642116e+01 | -2.94213080e+01 2.08225369e+01 -1.15642116e+01 14 -4.96595271e+00 -1.12434612e+01 -1.69875592e+00 | -4.96595271e+00 -1.12434612e+01 -1.69875592e+00 15 1.72632432e+01 1.57395995e+01 2.19529993e+01 | 1.72632432e+01 1.57395995e+01 2.19529993e+01 16 1.71240174e+01 -2.53186752e+01 -8.69003178e+00 | 1.71240174e+01 -2.53186752e+01 -8.69003178e+00 17 -2.94213080e+01 2.08225369e+01 -1.15642116e+01 | -2.94213080e+01 2.08225369e+01 -1.15642116e+01 18 -4.96595271e+00 -1.12434612e+01 -1.69875592e+00 | -4.96595271e+00 -1.12434612e+01 -1.69875592e+00 19 1.72632432e+01 1.57395995e+01 2.19529993e+01 | 1.72632432e+01 1.57395995e+01 2.19529993e+01 20 1.71240174e+01 -2.53186752e+01 -8.69003178e+00 | 1.71240174e+01 -2.53186752e+01 -8.69003178e+00 21 -2.94213080e+01 2.08225369e+01 -1.15642116e+01 | -2.94213080e+01 2.08225369e+01 -1.15642116e+01 22 -4.96595271e+00 -1.12434612e+01 -1.69875592e+00 | -4.96595271e+00 -1.12434612e+01 -1.69875592e+00 23 1.72632432e+01 1.57395995e+01 2.19529993e+01 | 1.72632432e+01 1.57395995e+01 2.19529993e+01 24 1.71240174e+01 -2.53186752e+01 -8.69003178e+00 | 1.71240174e+01 -2.53186752e+01 -8.69003178e+00 25 -2.94213080e+01 2.08225369e+01 -1.15642116e+01 | -2.94213080e+01 2.08225369e+01 -1.15642116e+01 26 -4.96595271e+00 -1.12434612e+01 -1.69875592e+00 | -4.96595271e+00 -1.12434612e+01 -1.69875592e+00 27 1.72632432e+01 1.57395995e+01 2.19529993e+01 | 1.72632432e+01 1.57395995e+01 2.19529993e+01 28 1.71240174e+01 -2.53186752e+01 -8.69003178e+00 | 1.71240174e+01 -2.53186752e+01 -8.69003178e+00 29 -2.94213080e+01 2.08225369e+01 -1.15642116e+01 | -2.94213080e+01 2.08225369e+01 -1.15642116e+01 30 -4.96595271e+00 -1.12434612e+01 -1.69875592e+00 | -4.96595271e+00 -1.12434612e+01 -1.69875592e+00 31 1.72632432e+01 1.57395995e+01 2.19529993e+01 | 1.72632432e+01 1.57395995e+01 2.19529993e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 12.395340284452525 2^p V(r_1,...,r_N) = 12.395340284452518 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.31412066e+00 3.84637137e+00 -1.73140463e+01 | -4.31412066e+00 3.84637137e+00 -1.73140463e+01 1 9.08935392e+00 5.12368150e+00 -2.14487905e+01 | 9.08935392e+00 5.12368150e+00 -2.14487905e+01 2 2.45093620e-01 -9.16238381e+00 1.56265900e+01 | 2.45093620e-01 -9.16238381e+00 1.56265900e+01 3 -5.02032688e+00 1.92330937e-01 2.31362468e+01 | -5.02032688e+00 1.92330937e-01 2.31362468e+01 4 -4.31412066e+00 3.84637137e+00 -1.73140463e+01 | -4.31412066e+00 3.84637137e+00 -1.73140463e+01 5 9.08935392e+00 5.12368150e+00 -2.14487905e+01 | 9.08935392e+00 5.12368150e+00 -2.14487905e+01 6 2.45093620e-01 -9.16238381e+00 1.56265900e+01 | 2.45093620e-01 -9.16238381e+00 1.56265900e+01 7 -5.02032688e+00 1.92330937e-01 2.31362468e+01 | -5.02032688e+00 1.92330937e-01 2.31362468e+01 8 -4.31412066e+00 3.84637137e+00 -1.73140463e+01 | -4.31412066e+00 3.84637137e+00 -1.73140463e+01 9 9.08935392e+00 5.12368150e+00 -2.14487905e+01 | 9.08935392e+00 5.12368150e+00 -2.14487905e+01 10 2.45093620e-01 -9.16238381e+00 1.56265900e+01 | 2.45093620e-01 -9.16238381e+00 1.56265900e+01 11 -5.02032688e+00 1.92330937e-01 2.31362468e+01 | -5.02032688e+00 1.92330937e-01 2.31362468e+01 12 -4.31412066e+00 3.84637137e+00 -1.73140463e+01 | -4.31412066e+00 3.84637137e+00 -1.73140463e+01 13 9.08935392e+00 5.12368150e+00 -2.14487905e+01 | 9.08935392e+00 5.12368150e+00 -2.14487905e+01 14 2.45093620e-01 -9.16238381e+00 1.56265900e+01 | 2.45093620e-01 -9.16238381e+00 1.56265900e+01 15 -5.02032688e+00 1.92330937e-01 2.31362468e+01 | -5.02032688e+00 1.92330937e-01 2.31362468e+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)) = 7.255814004876362 2^p V(r_1,...,r_N) = 7.255814004876314 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.35492854e+01 -1.06874100e+01 1.85567779e+01 | -1.35492854e+01 -1.06874100e+01 1.85567779e+01 1 8.50426222e+00 1.05569944e+01 1.53930373e+01 | 8.50426222e+00 1.05569944e+01 1.53930373e+01 2 1.59676489e+01 -1.30062348e+01 -2.01079449e+01 | 1.59676489e+01 -1.30062348e+01 -2.01079449e+01 3 -1.09226257e+01 1.31366504e+01 -1.38418704e+01 | -1.09226257e+01 1.31366504e+01 -1.38418704e+01 4 -1.35492854e+01 -1.06874100e+01 1.85567779e+01 | -1.35492854e+01 -1.06874100e+01 1.85567779e+01 5 8.50426222e+00 1.05569944e+01 1.53930373e+01 | 8.50426222e+00 1.05569944e+01 1.53930373e+01 6 1.59676489e+01 -1.30062348e+01 -2.01079449e+01 | 1.59676489e+01 -1.30062348e+01 -2.01079449e+01 7 -1.09226257e+01 1.31366504e+01 -1.38418704e+01 | -1.09226257e+01 1.31366504e+01 -1.38418704e+01 8 -1.35492854e+01 -1.06874100e+01 1.85567779e+01 | -1.35492854e+01 -1.06874100e+01 1.85567779e+01 9 8.50426222e+00 1.05569944e+01 1.53930373e+01 | 8.50426222e+00 1.05569944e+01 1.53930373e+01 10 1.59676489e+01 -1.30062348e+01 -2.01079449e+01 | 1.59676489e+01 -1.30062348e+01 -2.01079449e+01 11 -1.09226257e+01 1.31366504e+01 -1.38418704e+01 | -1.09226257e+01 1.31366504e+01 -1.38418704e+01 12 -1.35492854e+01 -1.06874100e+01 1.85567779e+01 | -1.35492854e+01 -1.06874100e+01 1.85567779e+01 13 8.50426222e+00 1.05569944e+01 1.53930373e+01 | 8.50426222e+00 1.05569944e+01 1.53930373e+01 14 1.59676489e+01 -1.30062348e+01 -2.01079449e+01 | 1.59676489e+01 -1.30062348e+01 -2.01079449e+01 15 -1.09226257e+01 1.31366504e+01 -1.38418704e+01 | -1.09226257e+01 1.31366504e+01 -1.38418704e+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)) = 20.237809144822524 2^p V(r_1,...,r_N) = 20.237809144822503 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.45560211e+01 -1.56010995e+01 -1.99980041e+01 | -1.45560211e+01 -1.56010995e+01 -1.99980041e+01 1 1.00802637e+01 3.32708708e+01 -2.74214923e+01 | 1.00802637e+01 3.32708708e+01 -2.74214923e+01 2 1.36785619e+01 -3.14406212e+01 3.33620375e+01 | 1.36785619e+01 -3.14406212e+01 3.33620375e+01 3 -9.20280450e+00 1.37708499e+01 1.40574589e+01 | -9.20280450e+00 1.37708499e+01 1.40574589e+01 4 -1.45560211e+01 -1.56010995e+01 -1.99980041e+01 | -1.45560211e+01 -1.56010995e+01 -1.99980041e+01 5 1.00802637e+01 3.32708708e+01 -2.74214923e+01 | 1.00802637e+01 3.32708708e+01 -2.74214923e+01 6 1.36785619e+01 -3.14406212e+01 3.33620375e+01 | 1.36785619e+01 -3.14406212e+01 3.33620375e+01 7 -9.20280450e+00 1.37708499e+01 1.40574589e+01 | -9.20280450e+00 1.37708499e+01 1.40574589e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 9.471592282759506 2^p V(r_1,...,r_N) = 9.471592282759532 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.46261618e+01 3.10080948e+00 3.08176311e+00 | -1.46261618e+01 3.10080948e+00 3.08176311e+00 1 1.53343899e+01 -1.34022277e+01 1.22015579e+01 | 1.53343899e+01 -1.34022277e+01 1.22015579e+01 2 1.74456593e+01 1.72286389e+01 -1.14334260e+01 | 1.74456593e+01 1.72286389e+01 -1.14334260e+01 3 -1.81538874e+01 -6.92722067e+00 -3.84989504e+00 | -1.81538874e+01 -6.92722067e+00 -3.84989504e+00 4 -1.46261618e+01 3.10080948e+00 3.08176311e+00 | -1.46261618e+01 3.10080948e+00 3.08176311e+00 5 1.53343899e+01 -1.34022277e+01 1.22015579e+01 | 1.53343899e+01 -1.34022277e+01 1.22015579e+01 6 1.74456593e+01 1.72286389e+01 -1.14334260e+01 | 1.74456593e+01 1.72286389e+01 -1.14334260e+01 7 -1.81538874e+01 -6.92722067e+00 -3.84989504e+00 | -1.81538874e+01 -6.92722067e+00 -3.84989504e+00 8 -1.46261618e+01 3.10080948e+00 3.08176311e+00 | -1.46261618e+01 3.10080948e+00 3.08176311e+00 9 1.53343899e+01 -1.34022277e+01 1.22015579e+01 | 1.53343899e+01 -1.34022277e+01 1.22015579e+01 10 1.74456593e+01 1.72286389e+01 -1.14334260e+01 | 1.74456593e+01 1.72286389e+01 -1.14334260e+01 11 -1.81538874e+01 -6.92722067e+00 -3.84989504e+00 | -1.81538874e+01 -6.92722067e+00 -3.84989504e+00 12 -1.46261618e+01 3.10080948e+00 3.08176311e+00 | -1.46261618e+01 3.10080948e+00 3.08176311e+00 13 1.53343899e+01 -1.34022277e+01 1.22015579e+01 | 1.53343899e+01 -1.34022277e+01 1.22015579e+01 14 1.74456593e+01 1.72286389e+01 -1.14334260e+01 | 1.74456593e+01 1.72286389e+01 -1.14334260e+01 15 -1.81538874e+01 -6.92722067e+00 -3.84989504e+00 | -1.81538874e+01 -6.92722067e+00 -3.84989504e+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)) = 37.01401479399599 2^p V(r_1,...,r_N) = 37.014014793996004 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.08323121e+01 2.05834920e+01 -2.68823314e+01 | -3.08323121e+01 2.05834920e+01 -2.68823314e+01 1 3.85969025e+01 -2.05993568e+01 -2.86526220e+01 | 3.85969025e+01 -2.05993568e+01 -2.86526220e+01 2 2.78869488e+01 1.37901412e+01 2.48337477e+01 | 2.78869488e+01 1.37901412e+01 2.48337477e+01 3 -3.56515392e+01 -1.37742764e+01 3.07012056e+01 | -3.56515392e+01 -1.37742764e+01 3.07012056e+01 4 -3.08323121e+01 2.05834920e+01 -2.68823314e+01 | -3.08323121e+01 2.05834920e+01 -2.68823314e+01 5 3.85969025e+01 -2.05993568e+01 -2.86526220e+01 | 3.85969025e+01 -2.05993568e+01 -2.86526220e+01 6 2.78869488e+01 1.37901412e+01 2.48337477e+01 | 2.78869488e+01 1.37901412e+01 2.48337477e+01 7 -3.56515392e+01 -1.37742764e+01 3.07012056e+01 | -3.56515392e+01 -1.37742764e+01 3.07012056e+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)) = -4.247559429969363 2^p V(r_1,...,r_N) = -4.247559429969362 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.07674996e+00 -1.23004928e+01 -8.41903773e+00 | -8.07674996e+00 -1.23004928e+01 -8.41903773e+00 1 1.07723012e+01 1.06427260e+01 -1.10642688e+01 | 1.07723012e+01 1.06427260e+01 -1.10642688e+01 2 6.75901978e+00 -1.04809383e+01 8.50799357e+00 | 6.75901978e+00 -1.04809383e+01 8.50799357e+00 3 -9.45457106e+00 1.21387051e+01 1.09753129e+01 | -9.45457106e+00 1.21387051e+01 1.09753129e+01 4 -8.07674996e+00 -1.23004928e+01 -8.41903773e+00 | -8.07674996e+00 -1.23004928e+01 -8.41903773e+00 5 1.07723012e+01 1.06427260e+01 -1.10642688e+01 | 1.07723012e+01 1.06427260e+01 -1.10642688e+01 6 6.75901978e+00 -1.04809383e+01 8.50799357e+00 | 6.75901978e+00 -1.04809383e+01 8.50799357e+00 7 -9.45457106e+00 1.21387051e+01 1.09753129e+01 | -9.45457106e+00 1.21387051e+01 1.09753129e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTT (Configuration in file "config-Ni-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -57.363711395416104 2^p V(r_1,...,r_N) = -57.36371139541613 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.26086757e+00 3.61459522e+00 5.70940346e-01 | -2.26086757e+00 3.61459522e+00 5.70940346e-01 1 -2.78466018e-01 -2.73738888e+00 1.47390335e+00 | -2.78466018e-01 -2.73738888e+00 1.47390335e+00 2 1.30676743e+00 3.72552975e+00 -2.97719089e+00 | 1.30676743e+00 3.72552975e+00 -2.97719089e+00 3 1.23256616e+00 -4.60273609e+00 9.32347198e-01 | 1.23256616e+00 -4.60273609e+00 9.32347198e-01 4 -2.26086757e+00 3.61459522e+00 5.70940346e-01 | -2.26086757e+00 3.61459522e+00 5.70940346e-01 5 -2.78466018e-01 -2.73738888e+00 1.47390335e+00 | -2.78466018e-01 -2.73738888e+00 1.47390335e+00 6 1.30676743e+00 3.72552975e+00 -2.97719089e+00 | 1.30676743e+00 3.72552975e+00 -2.97719089e+00 7 1.23256616e+00 -4.60273609e+00 9.32347198e-01 | 1.23256616e+00 -4.60273609e+00 9.32347198e-01 8 -2.26086757e+00 3.61459522e+00 5.70940346e-01 | -2.26086757e+00 3.61459522e+00 5.70940346e-01 9 -2.78466018e-01 -2.73738888e+00 1.47390335e+00 | -2.78466018e-01 -2.73738888e+00 1.47390335e+00 10 1.30676743e+00 3.72552975e+00 -2.97719089e+00 | 1.30676743e+00 3.72552975e+00 -2.97719089e+00 11 1.23256616e+00 -4.60273609e+00 9.32347198e-01 | 1.23256616e+00 -4.60273609e+00 9.32347198e-01 12 -2.26086757e+00 3.61459522e+00 5.70940346e-01 | -2.26086757e+00 3.61459522e+00 5.70940346e-01 13 -2.78466018e-01 -2.73738888e+00 1.47390335e+00 | -2.78466018e-01 -2.73738888e+00 1.47390335e+00 14 1.30676743e+00 3.72552975e+00 -2.97719089e+00 | 1.30676743e+00 3.72552975e+00 -2.97719089e+00 15 1.23256616e+00 -4.60273609e+00 9.32347198e-01 | 1.23256616e+00 -4.60273609e+00 9.32347198e-01 16 -2.26086757e+00 3.61459522e+00 5.70940346e-01 | -2.26086757e+00 3.61459522e+00 5.70940346e-01 17 -2.78466018e-01 -2.73738888e+00 1.47390335e+00 | -2.78466018e-01 -2.73738888e+00 1.47390335e+00 18 1.30676743e+00 3.72552975e+00 -2.97719089e+00 | 1.30676743e+00 3.72552975e+00 -2.97719089e+00 19 1.23256616e+00 -4.60273609e+00 9.32347198e-01 | 1.23256616e+00 -4.60273609e+00 9.32347198e-01 20 -2.26086757e+00 3.61459522e+00 5.70940346e-01 | -2.26086757e+00 3.61459522e+00 5.70940346e-01 21 -2.78466018e-01 -2.73738888e+00 1.47390335e+00 | -2.78466018e-01 -2.73738888e+00 1.47390335e+00 22 1.30676743e+00 3.72552975e+00 -2.97719089e+00 | 1.30676743e+00 3.72552975e+00 -2.97719089e+00 23 1.23256616e+00 -4.60273609e+00 9.32347198e-01 | 1.23256616e+00 -4.60273609e+00 9.32347198e-01 24 -2.26086757e+00 3.61459522e+00 5.70940346e-01 | -2.26086757e+00 3.61459522e+00 5.70940346e-01 25 -2.78466018e-01 -2.73738888e+00 1.47390335e+00 | -2.78466018e-01 -2.73738888e+00 1.47390335e+00 26 1.30676743e+00 3.72552975e+00 -2.97719089e+00 | 1.30676743e+00 3.72552975e+00 -2.97719089e+00 27 1.23256616e+00 -4.60273609e+00 9.32347198e-01 | 1.23256616e+00 -4.60273609e+00 9.32347198e-01 28 -2.26086757e+00 3.61459522e+00 5.70940346e-01 | -2.26086757e+00 3.61459522e+00 5.70940346e-01 29 -2.78466018e-01 -2.73738888e+00 1.47390335e+00 | -2.78466018e-01 -2.73738888e+00 1.47390335e+00 30 1.30676743e+00 3.72552975e+00 -2.97719089e+00 | 1.30676743e+00 3.72552975e+00 -2.97719089e+00 31 1.23256616e+00 -4.60273609e+00 9.32347198e-01 | 1.23256616e+00 -4.60273609e+00 9.32347198e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTF (Configuration in file "config-Ni-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -18.111637487073132 2^p V(r_1,...,r_N) = -18.111637487073157 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.06893070e+00 -2.46415736e+00 -6.53629700e+00 | 2.06893070e+00 -2.46415736e+00 -6.53629700e+00 1 -2.77189737e+00 2.80233559e+00 -7.57313805e+00 | -2.77189737e+00 2.80233559e+00 -7.57313805e+00 2 1.84390476e+00 -2.36758121e+00 7.56330369e+00 | 1.84390476e+00 -2.36758121e+00 7.56330369e+00 3 -1.14093809e+00 2.02940298e+00 6.54613136e+00 | -1.14093809e+00 2.02940298e+00 6.54613136e+00 4 2.06893070e+00 -2.46415736e+00 -6.53629700e+00 | 2.06893070e+00 -2.46415736e+00 -6.53629700e+00 5 -2.77189737e+00 2.80233559e+00 -7.57313805e+00 | -2.77189737e+00 2.80233559e+00 -7.57313805e+00 6 1.84390476e+00 -2.36758121e+00 7.56330369e+00 | 1.84390476e+00 -2.36758121e+00 7.56330369e+00 7 -1.14093809e+00 2.02940298e+00 6.54613136e+00 | -1.14093809e+00 2.02940298e+00 6.54613136e+00 8 2.06893070e+00 -2.46415736e+00 -6.53629700e+00 | 2.06893070e+00 -2.46415736e+00 -6.53629700e+00 9 -2.77189737e+00 2.80233559e+00 -7.57313805e+00 | -2.77189737e+00 2.80233559e+00 -7.57313805e+00 10 1.84390476e+00 -2.36758121e+00 7.56330369e+00 | 1.84390476e+00 -2.36758121e+00 7.56330369e+00 11 -1.14093809e+00 2.02940298e+00 6.54613136e+00 | -1.14093809e+00 2.02940298e+00 6.54613136e+00 12 2.06893070e+00 -2.46415736e+00 -6.53629700e+00 | 2.06893070e+00 -2.46415736e+00 -6.53629700e+00 13 -2.77189737e+00 2.80233559e+00 -7.57313805e+00 | -2.77189737e+00 2.80233559e+00 -7.57313805e+00 14 1.84390476e+00 -2.36758121e+00 7.56330369e+00 | 1.84390476e+00 -2.36758121e+00 7.56330369e+00 15 -1.14093809e+00 2.02940298e+00 6.54613136e+00 | -1.14093809e+00 2.02940298e+00 6.54613136e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFT (Configuration in file "config-Ni-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -30.491424978694564 2^p V(r_1,...,r_N) = -30.491424978694607 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.67818606e+00 -6.34473093e+00 2.74891496e+00 | 2.67818606e+00 -6.34473093e+00 2.74891496e+00 1 -1.90444418e+00 6.45238401e+00 -1.82496344e+00 | -1.90444418e+00 6.45238401e+00 -1.82496344e+00 2 -1.98336394e+00 -6.56670130e+00 -2.06128321e+00 | -1.98336394e+00 -6.56670130e+00 -2.06128321e+00 3 1.20962206e+00 6.45904822e+00 1.13733168e+00 | 1.20962206e+00 6.45904822e+00 1.13733168e+00 4 2.67818606e+00 -6.34473093e+00 2.74891496e+00 | 2.67818606e+00 -6.34473093e+00 2.74891496e+00 5 -1.90444418e+00 6.45238401e+00 -1.82496344e+00 | -1.90444418e+00 6.45238401e+00 -1.82496344e+00 6 -1.98336394e+00 -6.56670130e+00 -2.06128321e+00 | -1.98336394e+00 -6.56670130e+00 -2.06128321e+00 7 1.20962206e+00 6.45904822e+00 1.13733168e+00 | 1.20962206e+00 6.45904822e+00 1.13733168e+00 8 2.67818606e+00 -6.34473093e+00 2.74891496e+00 | 2.67818606e+00 -6.34473093e+00 2.74891496e+00 9 -1.90444418e+00 6.45238401e+00 -1.82496344e+00 | -1.90444418e+00 6.45238401e+00 -1.82496344e+00 10 -1.98336394e+00 -6.56670130e+00 -2.06128321e+00 | -1.98336394e+00 -6.56670130e+00 -2.06128321e+00 11 1.20962206e+00 6.45904822e+00 1.13733168e+00 | 1.20962206e+00 6.45904822e+00 1.13733168e+00 12 2.67818606e+00 -6.34473093e+00 2.74891496e+00 | 2.67818606e+00 -6.34473093e+00 2.74891496e+00 13 -1.90444418e+00 6.45238401e+00 -1.82496344e+00 | -1.90444418e+00 6.45238401e+00 -1.82496344e+00 14 -1.98336394e+00 -6.56670130e+00 -2.06128321e+00 | -1.98336394e+00 -6.56670130e+00 -2.06128321e+00 15 1.20962206e+00 6.45904822e+00 1.13733168e+00 | 1.20962206e+00 6.45904822e+00 1.13733168e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFF (Configuration in file "config-Ni-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -12.628699832483987 2^p V(r_1,...,r_N) = -12.62869983248399 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.00278245e+00 -3.98215599e+00 -4.54245702e+00 | 2.00278245e+00 -3.98215599e+00 -4.54245702e+00 1 -2.59207621e-01 6.43716479e+00 -4.89689831e+00 | -2.59207621e-01 6.43716479e+00 -4.89689831e+00 2 -4.72028823e-01 -4.83992261e+00 6.42486639e+00 | -4.72028823e-01 -4.83992261e+00 6.42486639e+00 3 -1.27154601e+00 2.38491382e+00 3.01448894e+00 | -1.27154601e+00 2.38491382e+00 3.01448894e+00 4 2.00278245e+00 -3.98215599e+00 -4.54245702e+00 | 2.00278245e+00 -3.98215599e+00 -4.54245702e+00 5 -2.59207621e-01 6.43716479e+00 -4.89689831e+00 | -2.59207621e-01 6.43716479e+00 -4.89689831e+00 6 -4.72028823e-01 -4.83992261e+00 6.42486639e+00 | -4.72028823e-01 -4.83992261e+00 6.42486639e+00 7 -1.27154601e+00 2.38491382e+00 3.01448894e+00 | -1.27154601e+00 2.38491382e+00 3.01448894e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTT (Configuration in file "config-Ni-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -37.91609500685686 2^p V(r_1,...,r_N) = -37.91609500685704 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.61457619e+00 -2.83643016e+00 -2.71655224e+00 | -5.61457619e+00 -2.83643016e+00 -2.71655224e+00 1 5.51357118e+00 3.06277033e+00 -3.37551928e+00 | 5.51357118e+00 3.06277033e+00 -3.37551928e+00 2 5.09025928e+00 -2.10356808e+00 3.57632169e+00 | 5.09025928e+00 -2.10356808e+00 3.57632169e+00 3 -4.98925428e+00 1.87722791e+00 2.51574983e+00 | -4.98925428e+00 1.87722791e+00 2.51574983e+00 4 -5.61457619e+00 -2.83643016e+00 -2.71655224e+00 | -5.61457619e+00 -2.83643016e+00 -2.71655224e+00 5 5.51357118e+00 3.06277033e+00 -3.37551928e+00 | 5.51357118e+00 3.06277033e+00 -3.37551928e+00 6 5.09025928e+00 -2.10356808e+00 3.57632169e+00 | 5.09025928e+00 -2.10356808e+00 3.57632169e+00 7 -4.98925428e+00 1.87722791e+00 2.51574983e+00 | -4.98925428e+00 1.87722791e+00 2.51574983e+00 8 -5.61457619e+00 -2.83643016e+00 -2.71655224e+00 | -5.61457619e+00 -2.83643016e+00 -2.71655224e+00 9 5.51357118e+00 3.06277033e+00 -3.37551928e+00 | 5.51357118e+00 3.06277033e+00 -3.37551928e+00 10 5.09025928e+00 -2.10356808e+00 3.57632169e+00 | 5.09025928e+00 -2.10356808e+00 3.57632169e+00 11 -4.98925428e+00 1.87722791e+00 2.51574983e+00 | -4.98925428e+00 1.87722791e+00 2.51574983e+00 12 -5.61457619e+00 -2.83643016e+00 -2.71655224e+00 | -5.61457619e+00 -2.83643016e+00 -2.71655224e+00 13 5.51357118e+00 3.06277033e+00 -3.37551928e+00 | 5.51357118e+00 3.06277033e+00 -3.37551928e+00 14 5.09025928e+00 -2.10356808e+00 3.57632169e+00 | 5.09025928e+00 -2.10356808e+00 3.57632169e+00 15 -4.98925428e+00 1.87722791e+00 2.51574983e+00 | -4.98925428e+00 1.87722791e+00 2.51574983e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTF (Configuration in file "config-Ni-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -8.813754837664614 2^p V(r_1,...,r_N) = -8.81375483766461 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.53775013e+00 8.73676859e-01 -6.54534575e+00 | -5.53775013e+00 8.73676859e-01 -6.54534575e+00 1 6.06826640e+00 1.16916516e-01 -6.07110273e+00 | 6.06826640e+00 1.16916516e-01 -6.07110273e+00 2 5.58332371e+00 -7.21511069e-02 6.51807413e+00 | 5.58332371e+00 -7.21511069e-02 6.51807413e+00 3 -6.11383998e+00 -9.18442267e-01 6.09837435e+00 | -6.11383998e+00 -9.18442267e-01 6.09837435e+00 4 -5.53775013e+00 8.73676859e-01 -6.54534575e+00 | -5.53775013e+00 8.73676859e-01 -6.54534575e+00 5 6.06826640e+00 1.16916516e-01 -6.07110273e+00 | 6.06826640e+00 1.16916516e-01 -6.07110273e+00 6 5.58332371e+00 -7.21511069e-02 6.51807413e+00 | 5.58332371e+00 -7.21511069e-02 6.51807413e+00 7 -6.11383998e+00 -9.18442267e-01 6.09837435e+00 | -6.11383998e+00 -9.18442267e-01 6.09837435e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FFT (Configuration in file "config-Ni-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -14.754519169442018 2^p V(r_1,...,r_N) = -14.754519169442 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.45196215e+00 -5.46671392e+00 1.86459865e+00 | -4.45196215e+00 -5.46671392e+00 1.86459865e+00 1 5.70805028e+00 4.60239267e+00 1.86398335e+00 | 5.70805028e+00 4.60239267e+00 1.86398335e+00 2 3.20431196e+00 -2.98941994e+00 -2.36485624e+00 | 3.20431196e+00 -2.98941994e+00 -2.36485624e+00 3 -4.46040009e+00 3.85374119e+00 -1.36372577e+00 | -4.46040009e+00 3.85374119e+00 -1.36372577e+00 4 -4.45196215e+00 -5.46671392e+00 1.86459865e+00 | -4.45196215e+00 -5.46671392e+00 1.86459865e+00 5 5.70805028e+00 4.60239267e+00 1.86398335e+00 | 5.70805028e+00 4.60239267e+00 1.86398335e+00 6 3.20431196e+00 -2.98941994e+00 -2.36485624e+00 | 3.20431196e+00 -2.98941994e+00 -2.36485624e+00 7 -4.46040009e+00 3.85374119e+00 -1.36372577e+00 | -4.46040009e+00 3.85374119e+00 -1.36372577e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Ni, PBC = TTT (Configuration in file "config-CuNi-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 29.474963488119077 2^p V(r_1,...,r_N) = 29.4749634881195 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.89952653e+01 1.00861838e+01 1.04444578e+01 | -1.89952653e+01 1.00861838e+01 1.04444578e+01 1 1.43864752e+01 -1.96451959e+01 4.63521980e+00 | 1.43864752e+01 -1.96451959e+01 4.63521980e+00 2 7.27922736e+00 6.48743313e+00 -4.57144625e+00 | 7.27922736e+00 6.48743313e+00 -4.57144625e+00 3 -2.67043730e+00 3.07157900e+00 -1.05082314e+01 | -2.67043730e+00 3.07157900e+00 -1.05082314e+01 4 -1.89952653e+01 1.00861838e+01 1.04444578e+01 | -1.89952653e+01 1.00861838e+01 1.04444578e+01 5 1.43864752e+01 -1.96451959e+01 4.63521980e+00 | 1.43864752e+01 -1.96451959e+01 4.63521980e+00 6 7.27922736e+00 6.48743313e+00 -4.57144625e+00 | 7.27922736e+00 6.48743313e+00 -4.57144625e+00 7 -2.67043730e+00 3.07157900e+00 -1.05082314e+01 | -2.67043730e+00 3.07157900e+00 -1.05082314e+01 8 -1.89952653e+01 1.00861838e+01 1.04444578e+01 | -1.89952653e+01 1.00861838e+01 1.04444578e+01 9 1.43864752e+01 -1.96451959e+01 4.63521980e+00 | 1.43864752e+01 -1.96451959e+01 4.63521980e+00 10 7.27922736e+00 6.48743313e+00 -4.57144625e+00 | 7.27922736e+00 6.48743313e+00 -4.57144625e+00 11 -2.67043730e+00 3.07157900e+00 -1.05082314e+01 | -2.67043730e+00 3.07157900e+00 -1.05082314e+01 12 -1.89952653e+01 1.00861838e+01 1.04444578e+01 | -1.89952653e+01 1.00861838e+01 1.04444578e+01 13 1.43864752e+01 -1.96451959e+01 4.63521980e+00 | 1.43864752e+01 -1.96451959e+01 4.63521980e+00 14 7.27922736e+00 6.48743313e+00 -4.57144625e+00 | 7.27922736e+00 6.48743313e+00 -4.57144625e+00 15 -2.67043730e+00 3.07157900e+00 -1.05082314e+01 | -2.67043730e+00 3.07157900e+00 -1.05082314e+01 16 -1.89952653e+01 1.00861838e+01 1.04444578e+01 | -1.89952653e+01 1.00861838e+01 1.04444578e+01 17 1.43864752e+01 -1.96451959e+01 4.63521980e+00 | 1.43864752e+01 -1.96451959e+01 4.63521980e+00 18 7.27922736e+00 6.48743313e+00 -4.57144625e+00 | 7.27922736e+00 6.48743313e+00 -4.57144625e+00 19 -2.67043730e+00 3.07157900e+00 -1.05082314e+01 | -2.67043730e+00 3.07157900e+00 -1.05082314e+01 20 -1.89952653e+01 1.00861838e+01 1.04444578e+01 | -1.89952653e+01 1.00861838e+01 1.04444578e+01 21 1.43864752e+01 -1.96451959e+01 4.63521980e+00 | 1.43864752e+01 -1.96451959e+01 4.63521980e+00 22 7.27922736e+00 6.48743313e+00 -4.57144625e+00 | 7.27922736e+00 6.48743313e+00 -4.57144625e+00 23 -2.67043730e+00 3.07157900e+00 -1.05082314e+01 | -2.67043730e+00 3.07157900e+00 -1.05082314e+01 24 -1.89952653e+01 1.00861838e+01 1.04444578e+01 | -1.89952653e+01 1.00861838e+01 1.04444578e+01 25 1.43864752e+01 -1.96451959e+01 4.63521980e+00 | 1.43864752e+01 -1.96451959e+01 4.63521980e+00 26 7.27922736e+00 6.48743313e+00 -4.57144625e+00 | 7.27922736e+00 6.48743313e+00 -4.57144625e+00 27 -2.67043730e+00 3.07157900e+00 -1.05082314e+01 | -2.67043730e+00 3.07157900e+00 -1.05082314e+01 28 -1.89952653e+01 1.00861838e+01 1.04444578e+01 | -1.89952653e+01 1.00861838e+01 1.04444578e+01 29 1.43864752e+01 -1.96451959e+01 4.63521980e+00 | 1.43864752e+01 -1.96451959e+01 4.63521980e+00 30 7.27922736e+00 6.48743313e+00 -4.57144625e+00 | 7.27922736e+00 6.48743313e+00 -4.57144625e+00 31 -2.67043730e+00 3.07157900e+00 -1.05082314e+01 | -2.67043730e+00 3.07157900e+00 -1.05082314e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Ni, PBC = TTF (Configuration in file "config-CuNi-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 21.622896413084646 2^p V(r_1,...,r_N) = 21.622896413084675 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.68049648e+01 -2.29493047e+01 -1.98898360e+01 | -2.68049648e+01 -2.29493047e+01 -1.98898360e+01 1 2.12625873e+01 1.76703880e+01 -1.43954304e+01 | 2.12625873e+01 1.76703880e+01 -1.43954304e+01 2 1.39870858e+01 -1.96757033e+00 1.97349858e+01 | 1.39870858e+01 -1.96757033e+00 1.97349858e+01 3 -8.44470836e+00 7.24648705e+00 1.45502807e+01 | -8.44470836e+00 7.24648705e+00 1.45502807e+01 4 -2.68049648e+01 -2.29493047e+01 -1.98898360e+01 | -2.68049648e+01 -2.29493047e+01 -1.98898360e+01 5 2.12625873e+01 1.76703880e+01 -1.43954304e+01 | 2.12625873e+01 1.76703880e+01 -1.43954304e+01 6 1.39870858e+01 -1.96757033e+00 1.97349858e+01 | 1.39870858e+01 -1.96757033e+00 1.97349858e+01 7 -8.44470836e+00 7.24648705e+00 1.45502807e+01 | -8.44470836e+00 7.24648705e+00 1.45502807e+01 8 -2.68049648e+01 -2.29493047e+01 -1.98898360e+01 | -2.68049648e+01 -2.29493047e+01 -1.98898360e+01 9 2.12625873e+01 1.76703880e+01 -1.43954304e+01 | 2.12625873e+01 1.76703880e+01 -1.43954304e+01 10 1.39870858e+01 -1.96757033e+00 1.97349858e+01 | 1.39870858e+01 -1.96757033e+00 1.97349858e+01 11 -8.44470836e+00 7.24648705e+00 1.45502807e+01 | -8.44470836e+00 7.24648705e+00 1.45502807e+01 12 -2.68049648e+01 -2.29493047e+01 -1.98898360e+01 | -2.68049648e+01 -2.29493047e+01 -1.98898360e+01 13 2.12625873e+01 1.76703880e+01 -1.43954304e+01 | 2.12625873e+01 1.76703880e+01 -1.43954304e+01 14 1.39870858e+01 -1.96757033e+00 1.97349858e+01 | 1.39870858e+01 -1.96757033e+00 1.97349858e+01 15 -8.44470836e+00 7.24648705e+00 1.45502807e+01 | -8.44470836e+00 7.24648705e+00 1.45502807e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Ni, PBC = TFT (Configuration in file "config-CuNi-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9.726279187757145 2^p V(r_1,...,r_N) = 9.726279187757132 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.84340016e+00 -1.86871513e+01 -6.86973066e+00 | -5.84340016e+00 -1.86871513e+01 -6.86973066e+00 1 1.12953000e+01 1.40160998e+01 -1.17883789e+01 | 1.12953000e+01 1.40160998e+01 -1.17883789e+01 2 1.59515719e+01 -2.33462103e+01 4.37164204e+00 | 1.59515719e+01 -2.33462103e+01 4.37164204e+00 3 -2.14034718e+01 2.80172618e+01 1.42864675e+01 | -2.14034718e+01 2.80172618e+01 1.42864675e+01 4 -5.84340016e+00 -1.86871513e+01 -6.86973066e+00 | -5.84340016e+00 -1.86871513e+01 -6.86973066e+00 5 1.12953000e+01 1.40160998e+01 -1.17883789e+01 | 1.12953000e+01 1.40160998e+01 -1.17883789e+01 6 1.59515719e+01 -2.33462103e+01 4.37164204e+00 | 1.59515719e+01 -2.33462103e+01 4.37164204e+00 7 -2.14034718e+01 2.80172618e+01 1.42864675e+01 | -2.14034718e+01 2.80172618e+01 1.42864675e+01 8 -5.84340016e+00 -1.86871513e+01 -6.86973066e+00 | -5.84340016e+00 -1.86871513e+01 -6.86973066e+00 9 1.12953000e+01 1.40160998e+01 -1.17883789e+01 | 1.12953000e+01 1.40160998e+01 -1.17883789e+01 10 1.59515719e+01 -2.33462103e+01 4.37164204e+00 | 1.59515719e+01 -2.33462103e+01 4.37164204e+00 11 -2.14034718e+01 2.80172618e+01 1.42864675e+01 | -2.14034718e+01 2.80172618e+01 1.42864675e+01 12 -5.84340016e+00 -1.86871513e+01 -6.86973066e+00 | -5.84340016e+00 -1.86871513e+01 -6.86973066e+00 13 1.12953000e+01 1.40160998e+01 -1.17883789e+01 | 1.12953000e+01 1.40160998e+01 -1.17883789e+01 14 1.59515719e+01 -2.33462103e+01 4.37164204e+00 | 1.59515719e+01 -2.33462103e+01 4.37164204e+00 15 -2.14034718e+01 2.80172618e+01 1.42864675e+01 | -2.14034718e+01 2.80172618e+01 1.42864675e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Ni, PBC = TFF (Configuration in file "config-CuNi-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.1747040029848825 2^p V(r_1,...,r_N) = -1.174704002984875 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.63598603e+00 -1.15700481e+01 -5.36519823e+00 | -7.63598603e+00 -1.15700481e+01 -5.36519823e+00 1 2.48030361e+01 1.12634210e+01 -2.29651607e+01 | 2.48030361e+01 1.12634210e+01 -2.29651607e+01 2 3.20971536e+00 -5.87603514e+00 5.44121568e+00 | 3.20971536e+00 -5.87603514e+00 5.44121568e+00 3 -2.03767654e+01 6.18266228e+00 2.28891433e+01 | -2.03767654e+01 6.18266228e+00 2.28891433e+01 4 -7.63598603e+00 -1.15700481e+01 -5.36519823e+00 | -7.63598603e+00 -1.15700481e+01 -5.36519823e+00 5 2.48030361e+01 1.12634210e+01 -2.29651607e+01 | 2.48030361e+01 1.12634210e+01 -2.29651607e+01 6 3.20971536e+00 -5.87603514e+00 5.44121568e+00 | 3.20971536e+00 -5.87603514e+00 5.44121568e+00 7 -2.03767654e+01 6.18266228e+00 2.28891433e+01 | -2.03767654e+01 6.18266228e+00 2.28891433e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Ni, PBC = FTT (Configuration in file "config-CuNi-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 35.636160108055456 2^p V(r_1,...,r_N) = 35.63616010805553 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.96425276e+01 -1.61409625e+01 -1.19753691e+01 | -3.96425276e+01 -1.61409625e+01 -1.19753691e+01 1 3.13599727e+01 2.24588006e+01 -9.78368456e+00 | 3.13599727e+01 2.24588006e+01 -9.78368456e+00 2 3.36472728e+01 5.08874057e+00 1.65797566e+01 | 3.36472728e+01 5.08874057e+00 1.65797566e+01 3 -2.53647179e+01 -1.14065787e+01 5.17929707e+00 | -2.53647179e+01 -1.14065787e+01 5.17929707e+00 4 -3.96425276e+01 -1.61409625e+01 -1.19753691e+01 | -3.96425276e+01 -1.61409625e+01 -1.19753691e+01 5 3.13599727e+01 2.24588006e+01 -9.78368456e+00 | 3.13599727e+01 2.24588006e+01 -9.78368456e+00 6 3.36472728e+01 5.08874057e+00 1.65797566e+01 | 3.36472728e+01 5.08874057e+00 1.65797566e+01 7 -2.53647179e+01 -1.14065787e+01 5.17929707e+00 | -2.53647179e+01 -1.14065787e+01 5.17929707e+00 8 -3.96425276e+01 -1.61409625e+01 -1.19753691e+01 | -3.96425276e+01 -1.61409625e+01 -1.19753691e+01 9 3.13599727e+01 2.24588006e+01 -9.78368456e+00 | 3.13599727e+01 2.24588006e+01 -9.78368456e+00 10 3.36472728e+01 5.08874057e+00 1.65797566e+01 | 3.36472728e+01 5.08874057e+00 1.65797566e+01 11 -2.53647179e+01 -1.14065787e+01 5.17929707e+00 | -2.53647179e+01 -1.14065787e+01 5.17929707e+00 12 -3.96425276e+01 -1.61409625e+01 -1.19753691e+01 | -3.96425276e+01 -1.61409625e+01 -1.19753691e+01 13 3.13599727e+01 2.24588006e+01 -9.78368456e+00 | 3.13599727e+01 2.24588006e+01 -9.78368456e+00 14 3.36472728e+01 5.08874057e+00 1.65797566e+01 | 3.36472728e+01 5.08874057e+00 1.65797566e+01 15 -2.53647179e+01 -1.14065787e+01 5.17929707e+00 | -2.53647179e+01 -1.14065787e+01 5.17929707e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Ni, PBC = FTF (Configuration in file "config-CuNi-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 46.39946075197729 2^p V(r_1,...,r_N) = 46.399460751977294 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.37219206e+01 6.20006204e+01 -2.84637890e+01 | -6.37219206e+01 6.20006204e+01 -2.84637890e+01 1 5.80597630e+01 -5.08418981e+01 -1.56649701e+01 | 5.80597630e+01 -5.08418981e+01 -1.56649701e+01 2 2.31545496e+01 9.60426235e+00 2.33570867e+01 | 2.31545496e+01 9.60426235e+00 2.33570867e+01 3 -1.74923920e+01 -2.07629847e+01 2.07716724e+01 | -1.74923920e+01 -2.07629847e+01 2.07716724e+01 4 -6.37219206e+01 6.20006204e+01 -2.84637890e+01 | -6.37219206e+01 6.20006204e+01 -2.84637890e+01 5 5.80597630e+01 -5.08418981e+01 -1.56649701e+01 | 5.80597630e+01 -5.08418981e+01 -1.56649701e+01 6 2.31545496e+01 9.60426235e+00 2.33570867e+01 | 2.31545496e+01 9.60426235e+00 2.33570867e+01 7 -1.74923920e+01 -2.07629847e+01 2.07716724e+01 | -1.74923920e+01 -2.07629847e+01 2.07716724e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Ni, PBC = FFT (Configuration in file "config-CuNi-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 17.292286428533888 2^p V(r_1,...,r_N) = 17.29228642853388 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.43314175e+01 -2.81003311e+01 -3.11243236e+01 | -1.43314175e+01 -2.81003311e+01 -3.11243236e+01 1 8.34191070e+00 9.63881193e+00 -6.37443105e+00 | 8.34191070e+00 9.63881193e+00 -6.37443105e+00 2 3.26768963e+01 -1.97347774e+01 1.53707642e+01 | 3.26768963e+01 -1.97347774e+01 1.53707642e+01 3 -2.66873895e+01 3.81962966e+01 2.21279905e+01 | -2.66873895e+01 3.81962966e+01 2.21279905e+01 4 -1.43314175e+01 -2.81003311e+01 -3.11243236e+01 | -1.43314175e+01 -2.81003311e+01 -3.11243236e+01 5 8.34191070e+00 9.63881193e+00 -6.37443105e+00 | 8.34191070e+00 9.63881193e+00 -6.37443105e+00 6 3.26768963e+01 -1.97347774e+01 1.53707642e+01 | 3.26768963e+01 -1.97347774e+01 1.53707642e+01 7 -2.66873895e+01 3.81962966e+01 2.21279905e+01 | -2.66873895e+01 3.81962966e+01 2.21279905e+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 (2022-11-30 10:14:23) ===