!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : MEAM_LAMMPS_CuiGaoCui_2012_LiSi__MO_557492625287_001 Supported species : Li Si random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = TTT (Configuration in file "config-Li-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7.905721256121713 2^p V(r_1,...,r_N) = 7.905721256121631 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.07693463e-01 -3.05153484e-01 -3.62450560e-01 | 5.07693463e-01 -3.05153484e-01 -3.62450560e-01 1 -8.17049783e-01 4.94165911e-01 2.30878065e-01 | -8.17049783e-01 4.94165911e-01 2.30878065e-01 2 8.87981873e-01 5.00259170e-01 -3.26499403e-01 | 8.87981873e-01 5.00259170e-01 -3.26499403e-01 3 -5.78625553e-01 -6.89271597e-01 4.58071897e-01 | -5.78625553e-01 -6.89271597e-01 4.58071897e-01 4 5.07693463e-01 -3.05153484e-01 -3.62450560e-01 | 5.07693463e-01 -3.05153484e-01 -3.62450560e-01 5 -8.17049783e-01 4.94165911e-01 2.30878065e-01 | -8.17049783e-01 4.94165911e-01 2.30878065e-01 6 8.87981873e-01 5.00259170e-01 -3.26499403e-01 | 8.87981873e-01 5.00259170e-01 -3.26499403e-01 7 -5.78625553e-01 -6.89271597e-01 4.58071897e-01 | -5.78625553e-01 -6.89271597e-01 4.58071897e-01 8 5.07693463e-01 -3.05153484e-01 -3.62450560e-01 | 5.07693463e-01 -3.05153484e-01 -3.62450560e-01 9 -8.17049783e-01 4.94165911e-01 2.30878065e-01 | -8.17049783e-01 4.94165911e-01 2.30878065e-01 10 8.87981873e-01 5.00259170e-01 -3.26499403e-01 | 8.87981873e-01 5.00259170e-01 -3.26499403e-01 11 -5.78625553e-01 -6.89271597e-01 4.58071897e-01 | -5.78625553e-01 -6.89271597e-01 4.58071897e-01 12 5.07693463e-01 -3.05153484e-01 -3.62450560e-01 | 5.07693463e-01 -3.05153484e-01 -3.62450560e-01 13 -8.17049783e-01 4.94165911e-01 2.30878065e-01 | -8.17049783e-01 4.94165911e-01 2.30878065e-01 14 8.87981873e-01 5.00259170e-01 -3.26499403e-01 | 8.87981873e-01 5.00259170e-01 -3.26499403e-01 15 -5.78625553e-01 -6.89271597e-01 4.58071897e-01 | -5.78625553e-01 -6.89271597e-01 4.58071897e-01 16 5.07693463e-01 -3.05153484e-01 -3.62450560e-01 | 5.07693463e-01 -3.05153484e-01 -3.62450560e-01 17 -8.17049783e-01 4.94165911e-01 2.30878065e-01 | -8.17049783e-01 4.94165911e-01 2.30878065e-01 18 8.87981873e-01 5.00259170e-01 -3.26499403e-01 | 8.87981873e-01 5.00259170e-01 -3.26499403e-01 19 -5.78625553e-01 -6.89271597e-01 4.58071897e-01 | -5.78625553e-01 -6.89271597e-01 4.58071897e-01 20 5.07693463e-01 -3.05153484e-01 -3.62450560e-01 | 5.07693463e-01 -3.05153484e-01 -3.62450560e-01 21 -8.17049783e-01 4.94165911e-01 2.30878065e-01 | -8.17049783e-01 4.94165911e-01 2.30878065e-01 22 8.87981873e-01 5.00259170e-01 -3.26499403e-01 | 8.87981873e-01 5.00259170e-01 -3.26499403e-01 23 -5.78625553e-01 -6.89271597e-01 4.58071897e-01 | -5.78625553e-01 -6.89271597e-01 4.58071897e-01 24 5.07693463e-01 -3.05153484e-01 -3.62450560e-01 | 5.07693463e-01 -3.05153484e-01 -3.62450560e-01 25 -8.17049783e-01 4.94165911e-01 2.30878065e-01 | -8.17049783e-01 4.94165911e-01 2.30878065e-01 26 8.87981873e-01 5.00259170e-01 -3.26499403e-01 | 8.87981873e-01 5.00259170e-01 -3.26499403e-01 27 -5.78625553e-01 -6.89271597e-01 4.58071897e-01 | -5.78625553e-01 -6.89271597e-01 4.58071897e-01 28 5.07693463e-01 -3.05153484e-01 -3.62450560e-01 | 5.07693463e-01 -3.05153484e-01 -3.62450560e-01 29 -8.17049783e-01 4.94165911e-01 2.30878065e-01 | -8.17049783e-01 4.94165911e-01 2.30878065e-01 30 8.87981873e-01 5.00259170e-01 -3.26499403e-01 | 8.87981873e-01 5.00259170e-01 -3.26499403e-01 31 -5.78625553e-01 -6.89271597e-01 4.58071897e-01 | -5.78625553e-01 -6.89271597e-01 4.58071897e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = TTF (Configuration in file "config-Li-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.7767618552670394 2^p V(r_1,...,r_N) = -2.7767618552670434 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.00505412e+00 2.96761803e+00 -4.02970382e+00 | 2.00505412e+00 2.96761803e+00 -4.02970382e+00 1 -2.30566751e+00 -1.50837124e+00 -4.19070793e+00 | -2.30566751e+00 -1.50837124e+00 -4.19070793e+00 2 -1.73986043e+00 -1.09040881e+00 3.56957216e+00 | -1.73986043e+00 -1.09040881e+00 3.56957216e+00 3 2.04047382e+00 -3.68837976e-01 4.65083959e+00 | 2.04047382e+00 -3.68837976e-01 4.65083959e+00 4 2.00505412e+00 2.96761803e+00 -4.02970382e+00 | 2.00505412e+00 2.96761803e+00 -4.02970382e+00 5 -2.30566751e+00 -1.50837124e+00 -4.19070793e+00 | -2.30566751e+00 -1.50837124e+00 -4.19070793e+00 6 -1.73986043e+00 -1.09040881e+00 3.56957216e+00 | -1.73986043e+00 -1.09040881e+00 3.56957216e+00 7 2.04047382e+00 -3.68837976e-01 4.65083959e+00 | 2.04047382e+00 -3.68837976e-01 4.65083959e+00 8 2.00505412e+00 2.96761803e+00 -4.02970382e+00 | 2.00505412e+00 2.96761803e+00 -4.02970382e+00 9 -2.30566751e+00 -1.50837124e+00 -4.19070793e+00 | -2.30566751e+00 -1.50837124e+00 -4.19070793e+00 10 -1.73986043e+00 -1.09040881e+00 3.56957216e+00 | -1.73986043e+00 -1.09040881e+00 3.56957216e+00 11 2.04047382e+00 -3.68837976e-01 4.65083959e+00 | 2.04047382e+00 -3.68837976e-01 4.65083959e+00 12 2.00505412e+00 2.96761803e+00 -4.02970382e+00 | 2.00505412e+00 2.96761803e+00 -4.02970382e+00 13 -2.30566751e+00 -1.50837124e+00 -4.19070793e+00 | -2.30566751e+00 -1.50837124e+00 -4.19070793e+00 14 -1.73986043e+00 -1.09040881e+00 3.56957216e+00 | -1.73986043e+00 -1.09040881e+00 3.56957216e+00 15 2.04047382e+00 -3.68837976e-01 4.65083959e+00 | 2.04047382e+00 -3.68837976e-01 4.65083959e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = TFT (Configuration in file "config-Li-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.322305371887434 2^p V(r_1,...,r_N) = -2.32230537188744 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.79243136e+00 -4.17263222e+00 -1.53038552e+00 | 1.79243136e+00 -4.17263222e+00 -1.53038552e+00 1 -2.14414862e+00 4.25961474e+00 -6.06055700e-01 | -2.14414862e+00 4.25961474e+00 -6.06055700e-01 2 -2.14596349e+00 -4.43019309e+00 1.15488158e+00 | -2.14596349e+00 -4.43019309e+00 1.15488158e+00 3 2.49768075e+00 4.34321056e+00 9.81559636e-01 | 2.49768075e+00 4.34321056e+00 9.81559636e-01 4 1.79243136e+00 -4.17263222e+00 -1.53038552e+00 | 1.79243136e+00 -4.17263222e+00 -1.53038552e+00 5 -2.14414862e+00 4.25961474e+00 -6.06055700e-01 | -2.14414862e+00 4.25961474e+00 -6.06055700e-01 6 -2.14596349e+00 -4.43019309e+00 1.15488158e+00 | -2.14596349e+00 -4.43019309e+00 1.15488158e+00 7 2.49768075e+00 4.34321056e+00 9.81559636e-01 | 2.49768075e+00 4.34321056e+00 9.81559636e-01 8 1.79243136e+00 -4.17263222e+00 -1.53038552e+00 | 1.79243136e+00 -4.17263222e+00 -1.53038552e+00 9 -2.14414862e+00 4.25961474e+00 -6.06055700e-01 | -2.14414862e+00 4.25961474e+00 -6.06055700e-01 10 -2.14596349e+00 -4.43019309e+00 1.15488158e+00 | -2.14596349e+00 -4.43019309e+00 1.15488158e+00 11 2.49768075e+00 4.34321056e+00 9.81559636e-01 | 2.49768075e+00 4.34321056e+00 9.81559636e-01 12 1.79243136e+00 -4.17263222e+00 -1.53038552e+00 | 1.79243136e+00 -4.17263222e+00 -1.53038552e+00 13 -2.14414862e+00 4.25961474e+00 -6.06055700e-01 | -2.14414862e+00 4.25961474e+00 -6.06055700e-01 14 -2.14596349e+00 -4.43019309e+00 1.15488158e+00 | -2.14596349e+00 -4.43019309e+00 1.15488158e+00 15 2.49768075e+00 4.34321056e+00 9.81559636e-01 | 2.49768075e+00 4.34321056e+00 9.81559636e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = TFF (Configuration in file "config-Li-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1.944345832714725 2^p V(r_1,...,r_N) = 1.9443458327147256 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.26013735e+00 -4.17212531e+00 -3.06260532e+00 | 1.26013735e+00 -4.17212531e+00 -3.06260532e+00 1 -1.47029750e+00 3.82020216e+00 -3.05224622e+00 | -1.47029750e+00 3.82020216e+00 -3.05224622e+00 2 -1.36024838e+00 -3.32462620e+00 3.20814280e+00 | -1.36024838e+00 -3.32462620e+00 3.20814280e+00 3 1.57040854e+00 3.67654936e+00 2.90670874e+00 | 1.57040854e+00 3.67654936e+00 2.90670874e+00 4 1.26013735e+00 -4.17212531e+00 -3.06260532e+00 | 1.26013735e+00 -4.17212531e+00 -3.06260532e+00 5 -1.47029750e+00 3.82020216e+00 -3.05224622e+00 | -1.47029750e+00 3.82020216e+00 -3.05224622e+00 6 -1.36024838e+00 -3.32462620e+00 3.20814280e+00 | -1.36024838e+00 -3.32462620e+00 3.20814280e+00 7 1.57040854e+00 3.67654936e+00 2.90670874e+00 | 1.57040854e+00 3.67654936e+00 2.90670874e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = FTT (Configuration in file "config-Li-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.632189508520757 2^p V(r_1,...,r_N) = -1.6321895085207665 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.08466768e+00 -2.76494200e-01 -1.69615419e+00 | -4.08466768e+00 -2.76494200e-01 -1.69615419e+00 1 4.21434530e+00 -2.25808832e+00 2.20311911e+00 | 4.21434530e+00 -2.25808832e+00 2.20311911e+00 2 3.14705126e+00 2.75619954e+00 -2.12891194e+00 | 3.14705126e+00 2.75619954e+00 -2.12891194e+00 3 -3.27672889e+00 -2.21617018e-01 1.62194702e+00 | -3.27672889e+00 -2.21617018e-01 1.62194702e+00 4 -4.08466768e+00 -2.76494200e-01 -1.69615419e+00 | -4.08466768e+00 -2.76494200e-01 -1.69615419e+00 5 4.21434530e+00 -2.25808832e+00 2.20311911e+00 | 4.21434530e+00 -2.25808832e+00 2.20311911e+00 6 3.14705126e+00 2.75619954e+00 -2.12891194e+00 | 3.14705126e+00 2.75619954e+00 -2.12891194e+00 7 -3.27672889e+00 -2.21617018e-01 1.62194702e+00 | -3.27672889e+00 -2.21617018e-01 1.62194702e+00 8 -4.08466768e+00 -2.76494200e-01 -1.69615419e+00 | -4.08466768e+00 -2.76494200e-01 -1.69615419e+00 9 4.21434530e+00 -2.25808832e+00 2.20311911e+00 | 4.21434530e+00 -2.25808832e+00 2.20311911e+00 10 3.14705126e+00 2.75619954e+00 -2.12891194e+00 | 3.14705126e+00 2.75619954e+00 -2.12891194e+00 11 -3.27672889e+00 -2.21617018e-01 1.62194702e+00 | -3.27672889e+00 -2.21617018e-01 1.62194702e+00 12 -4.08466768e+00 -2.76494200e-01 -1.69615419e+00 | -4.08466768e+00 -2.76494200e-01 -1.69615419e+00 13 4.21434530e+00 -2.25808832e+00 2.20311911e+00 | 4.21434530e+00 -2.25808832e+00 2.20311911e+00 14 3.14705126e+00 2.75619954e+00 -2.12891194e+00 | 3.14705126e+00 2.75619954e+00 -2.12891194e+00 15 -3.27672889e+00 -2.21617018e-01 1.62194702e+00 | -3.27672889e+00 -2.21617018e-01 1.62194702e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = FTF (Configuration in file "config-Li-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3.612871514190245 2^p V(r_1,...,r_N) = 3.6128715141902443 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.02792931e+00 -2.30733199e-01 -3.61152027e+00 | -4.02792931e+00 -2.30733199e-01 -3.61152027e+00 1 3.30817420e+00 5.71810407e-01 -3.33149244e+00 | 3.30817420e+00 5.71810407e-01 -3.33149244e+00 2 3.89098823e+00 1.62237154e-01 3.44025747e+00 | 3.89098823e+00 1.62237154e-01 3.44025747e+00 3 -3.17123312e+00 -5.03314362e-01 3.50275523e+00 | -3.17123312e+00 -5.03314362e-01 3.50275523e+00 4 -4.02792931e+00 -2.30733199e-01 -3.61152027e+00 | -4.02792931e+00 -2.30733199e-01 -3.61152027e+00 5 3.30817420e+00 5.71810407e-01 -3.33149244e+00 | 3.30817420e+00 5.71810407e-01 -3.33149244e+00 6 3.89098823e+00 1.62237154e-01 3.44025747e+00 | 3.89098823e+00 1.62237154e-01 3.44025747e+00 7 -3.17123312e+00 -5.03314362e-01 3.50275523e+00 | -3.17123312e+00 -5.03314362e-01 3.50275523e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = FFT (Configuration in file "config-Li-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6.158739826391611 2^p V(r_1,...,r_N) = 6.158739826391609 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.78796273e+00 -3.48010210e+00 4.87925506e-01 | -2.78796273e+00 -3.48010210e+00 4.87925506e-01 1 3.79949637e+00 3.67996107e+00 -1.41066644e+00 | 3.79949637e+00 3.67996107e+00 -1.41066644e+00 2 3.60162239e+00 -4.08650819e+00 4.99906228e-01 | 3.60162239e+00 -4.08650819e+00 4.99906228e-01 3 -4.61315603e+00 3.88664922e+00 4.22834704e-01 | -4.61315603e+00 3.88664922e+00 4.22834704e-01 4 -2.78796273e+00 -3.48010210e+00 4.87925506e-01 | -2.78796273e+00 -3.48010210e+00 4.87925506e-01 5 3.79949637e+00 3.67996107e+00 -1.41066644e+00 | 3.79949637e+00 3.67996107e+00 -1.41066644e+00 6 3.60162239e+00 -4.08650819e+00 4.99906228e-01 | 3.60162239e+00 -4.08650819e+00 4.99906228e-01 7 -4.61315603e+00 3.88664922e+00 4.22834704e-01 | -4.61315603e+00 3.88664922e+00 4.22834704e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TTT (Configuration in file "config-Si-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 556.2444584623375 2^p V(r_1,...,r_N) = 556.2444584623362 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.49369492e+02 -3.82976371e+01 -1.54382770e+02 | -1.49369492e+02 -3.82976371e+01 -1.54382770e+02 1 5.85765278e+01 2.85645081e+01 -6.22415143e+01 | 5.85765278e+01 2.85645081e+01 -6.22415143e+01 2 1.49272140e+02 -2.84690668e+01 1.59584644e+02 | 1.49272140e+02 -2.84690668e+01 1.59584644e+02 3 -5.84791756e+01 3.82021959e+01 5.70396406e+01 | -5.84791756e+01 3.82021959e+01 5.70396406e+01 4 -1.49369492e+02 -3.82976371e+01 -1.54382770e+02 | -1.49369492e+02 -3.82976371e+01 -1.54382770e+02 5 5.85765278e+01 2.85645081e+01 -6.22415143e+01 | 5.85765278e+01 2.85645081e+01 -6.22415143e+01 6 1.49272140e+02 -2.84690668e+01 1.59584644e+02 | 1.49272140e+02 -2.84690668e+01 1.59584644e+02 7 -5.84791756e+01 3.82021959e+01 5.70396406e+01 | -5.84791756e+01 3.82021959e+01 5.70396406e+01 8 -1.49369492e+02 -3.82976371e+01 -1.54382770e+02 | -1.49369492e+02 -3.82976371e+01 -1.54382770e+02 9 5.85765278e+01 2.85645081e+01 -6.22415143e+01 | 5.85765278e+01 2.85645081e+01 -6.22415143e+01 10 1.49272140e+02 -2.84690668e+01 1.59584644e+02 | 1.49272140e+02 -2.84690668e+01 1.59584644e+02 11 -5.84791756e+01 3.82021959e+01 5.70396406e+01 | -5.84791756e+01 3.82021959e+01 5.70396406e+01 12 -1.49369492e+02 -3.82976371e+01 -1.54382770e+02 | -1.49369492e+02 -3.82976371e+01 -1.54382770e+02 13 5.85765278e+01 2.85645081e+01 -6.22415143e+01 | 5.85765278e+01 2.85645081e+01 -6.22415143e+01 14 1.49272140e+02 -2.84690668e+01 1.59584644e+02 | 1.49272140e+02 -2.84690668e+01 1.59584644e+02 15 -5.84791756e+01 3.82021959e+01 5.70396406e+01 | -5.84791756e+01 3.82021959e+01 5.70396406e+01 16 -1.49369492e+02 -3.82976371e+01 -1.54382770e+02 | -1.49369492e+02 -3.82976371e+01 -1.54382770e+02 17 5.85765278e+01 2.85645081e+01 -6.22415143e+01 | 5.85765278e+01 2.85645081e+01 -6.22415143e+01 18 1.49272140e+02 -2.84690668e+01 1.59584644e+02 | 1.49272140e+02 -2.84690668e+01 1.59584644e+02 19 -5.84791756e+01 3.82021959e+01 5.70396406e+01 | -5.84791756e+01 3.82021959e+01 5.70396406e+01 20 -1.49369492e+02 -3.82976371e+01 -1.54382770e+02 | -1.49369492e+02 -3.82976371e+01 -1.54382770e+02 21 5.85765278e+01 2.85645081e+01 -6.22415143e+01 | 5.85765278e+01 2.85645081e+01 -6.22415143e+01 22 1.49272140e+02 -2.84690668e+01 1.59584644e+02 | 1.49272140e+02 -2.84690668e+01 1.59584644e+02 23 -5.84791756e+01 3.82021959e+01 5.70396406e+01 | -5.84791756e+01 3.82021959e+01 5.70396406e+01 24 -1.49369492e+02 -3.82976371e+01 -1.54382770e+02 | -1.49369492e+02 -3.82976371e+01 -1.54382770e+02 25 5.85765278e+01 2.85645081e+01 -6.22415143e+01 | 5.85765278e+01 2.85645081e+01 -6.22415143e+01 26 1.49272140e+02 -2.84690668e+01 1.59584644e+02 | 1.49272140e+02 -2.84690668e+01 1.59584644e+02 27 -5.84791756e+01 3.82021959e+01 5.70396406e+01 | -5.84791756e+01 3.82021959e+01 5.70396406e+01 28 -1.49369492e+02 -3.82976371e+01 -1.54382770e+02 | -1.49369492e+02 -3.82976371e+01 -1.54382770e+02 29 5.85765278e+01 2.85645081e+01 -6.22415143e+01 | 5.85765278e+01 2.85645081e+01 -6.22415143e+01 30 1.49272140e+02 -2.84690668e+01 1.59584644e+02 | 1.49272140e+02 -2.84690668e+01 1.59584644e+02 31 -5.84791756e+01 3.82021959e+01 5.70396406e+01 | -5.84791756e+01 3.82021959e+01 5.70396406e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TTF (Configuration in file "config-Si-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 557.545794796726 2^p V(r_1,...,r_N) = 557.5457947967267 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.91458310e+01 -9.57975052e+01 -1.32669310e+02 | -2.91458310e+01 -9.57975052e+01 -1.32669310e+02 1 4.78809367e+01 1.16301123e+02 -9.83655356e+01 | 4.78809367e+01 1.16301123e+02 -9.83655356e+01 2 5.91122197e+01 -9.40321143e+01 1.42585886e+02 | 5.91122197e+01 -9.40321143e+01 1.42585886e+02 3 -7.78473254e+01 7.35284968e+01 8.84489600e+01 | -7.78473254e+01 7.35284968e+01 8.84489600e+01 4 -2.91458310e+01 -9.57975052e+01 -1.32669310e+02 | -2.91458310e+01 -9.57975052e+01 -1.32669310e+02 5 4.78809367e+01 1.16301123e+02 -9.83655356e+01 | 4.78809367e+01 1.16301123e+02 -9.83655356e+01 6 5.91122197e+01 -9.40321143e+01 1.42585886e+02 | 5.91122197e+01 -9.40321143e+01 1.42585886e+02 7 -7.78473254e+01 7.35284968e+01 8.84489600e+01 | -7.78473254e+01 7.35284968e+01 8.84489600e+01 8 -2.91458310e+01 -9.57975052e+01 -1.32669310e+02 | -2.91458310e+01 -9.57975052e+01 -1.32669310e+02 9 4.78809367e+01 1.16301123e+02 -9.83655356e+01 | 4.78809367e+01 1.16301123e+02 -9.83655356e+01 10 5.91122197e+01 -9.40321143e+01 1.42585886e+02 | 5.91122197e+01 -9.40321143e+01 1.42585886e+02 11 -7.78473254e+01 7.35284968e+01 8.84489600e+01 | -7.78473254e+01 7.35284968e+01 8.84489600e+01 12 -2.91458310e+01 -9.57975052e+01 -1.32669310e+02 | -2.91458310e+01 -9.57975052e+01 -1.32669310e+02 13 4.78809367e+01 1.16301123e+02 -9.83655356e+01 | 4.78809367e+01 1.16301123e+02 -9.83655356e+01 14 5.91122197e+01 -9.40321143e+01 1.42585886e+02 | 5.91122197e+01 -9.40321143e+01 1.42585886e+02 15 -7.78473254e+01 7.35284968e+01 8.84489600e+01 | -7.78473254e+01 7.35284968e+01 8.84489600e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TFT (Configuration in file "config-Si-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 310.94541700849385 2^p V(r_1,...,r_N) = 310.9454170084933 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.85075312e+01 -8.11726684e+01 -8.45117976e+01 | -3.85075312e+01 -8.11726684e+01 -8.45117976e+01 1 4.82185410e+00 5.64499816e+01 7.60251632e+00 | 4.82185410e+00 5.64499816e+01 7.60251632e+00 2 1.10692629e+02 -1.00014169e+02 5.17110405e+01 | 1.10692629e+02 -1.00014169e+02 5.17110405e+01 3 -7.70069516e+01 1.24736856e+02 2.51982408e+01 | -7.70069516e+01 1.24736856e+02 2.51982408e+01 4 -3.85075312e+01 -8.11726684e+01 -8.45117976e+01 | -3.85075312e+01 -8.11726684e+01 -8.45117976e+01 5 4.82185410e+00 5.64499816e+01 7.60251632e+00 | 4.82185410e+00 5.64499816e+01 7.60251632e+00 6 1.10692629e+02 -1.00014169e+02 5.17110405e+01 | 1.10692629e+02 -1.00014169e+02 5.17110405e+01 7 -7.70069516e+01 1.24736856e+02 2.51982408e+01 | -7.70069516e+01 1.24736856e+02 2.51982408e+01 8 -3.85075312e+01 -8.11726684e+01 -8.45117976e+01 | -3.85075312e+01 -8.11726684e+01 -8.45117976e+01 9 4.82185410e+00 5.64499816e+01 7.60251632e+00 | 4.82185410e+00 5.64499816e+01 7.60251632e+00 10 1.10692629e+02 -1.00014169e+02 5.17110405e+01 | 1.10692629e+02 -1.00014169e+02 5.17110405e+01 11 -7.70069516e+01 1.24736856e+02 2.51982408e+01 | -7.70069516e+01 1.24736856e+02 2.51982408e+01 12 -3.85075312e+01 -8.11726684e+01 -8.45117976e+01 | -3.85075312e+01 -8.11726684e+01 -8.45117976e+01 13 4.82185410e+00 5.64499816e+01 7.60251632e+00 | 4.82185410e+00 5.64499816e+01 7.60251632e+00 14 1.10692629e+02 -1.00014169e+02 5.17110405e+01 | 1.10692629e+02 -1.00014169e+02 5.17110405e+01 15 -7.70069516e+01 1.24736856e+02 2.51982408e+01 | -7.70069516e+01 1.24736856e+02 2.51982408e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TFF (Configuration in file "config-Si-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 159.55490703128322 2^p V(r_1,...,r_N) = 159.5549070312832 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.34512171e+01 -8.35309588e+01 -6.55656542e+01 | 2.34512171e+01 -8.35309588e+01 -6.55656542e+01 1 -1.82640823e+01 6.92848542e+01 -7.27836131e+01 | -1.82640823e+01 6.92848542e+01 -7.27836131e+01 2 -1.56979534e+01 -6.53264603e+01 7.34109633e+01 | -1.56979534e+01 -6.53264603e+01 7.34109633e+01 3 1.05108186e+01 7.95725648e+01 6.49383040e+01 | 1.05108186e+01 7.95725648e+01 6.49383040e+01 4 2.34512171e+01 -8.35309588e+01 -6.55656542e+01 | 2.34512171e+01 -8.35309588e+01 -6.55656542e+01 5 -1.82640823e+01 6.92848542e+01 -7.27836131e+01 | -1.82640823e+01 6.92848542e+01 -7.27836131e+01 6 -1.56979534e+01 -6.53264603e+01 7.34109633e+01 | -1.56979534e+01 -6.53264603e+01 7.34109633e+01 7 1.05108186e+01 7.95725648e+01 6.49383040e+01 | 1.05108186e+01 7.95725648e+01 6.49383040e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FTT (Configuration in file "config-Si-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 200.79157105621013 2^p V(r_1,...,r_N) = 200.79157105621005 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.44842742e+01 1.22814738e+01 -1.62302264e+01 | -8.44842742e+01 1.22814738e+01 -1.62302264e+01 1 8.58745760e+01 -5.41374935e+01 -3.94197197e+01 | 8.58745760e+01 -5.41374935e+01 -3.94197197e+01 2 8.55733127e+01 7.21861964e-01 4.12437744e+01 | 8.55733127e+01 7.21861964e-01 4.12437744e+01 3 -8.69636145e+01 4.11341577e+01 1.44061717e+01 | -8.69636145e+01 4.11341577e+01 1.44061717e+01 4 -8.44842742e+01 1.22814738e+01 -1.62302264e+01 | -8.44842742e+01 1.22814738e+01 -1.62302264e+01 5 8.58745760e+01 -5.41374935e+01 -3.94197197e+01 | 8.58745760e+01 -5.41374935e+01 -3.94197197e+01 6 8.55733127e+01 7.21861964e-01 4.12437744e+01 | 8.55733127e+01 7.21861964e-01 4.12437744e+01 7 -8.69636145e+01 4.11341577e+01 1.44061717e+01 | -8.69636145e+01 4.11341577e+01 1.44061717e+01 8 -8.44842742e+01 1.22814738e+01 -1.62302264e+01 | -8.44842742e+01 1.22814738e+01 -1.62302264e+01 9 8.58745760e+01 -5.41374935e+01 -3.94197197e+01 | 8.58745760e+01 -5.41374935e+01 -3.94197197e+01 10 8.55733127e+01 7.21861964e-01 4.12437744e+01 | 8.55733127e+01 7.21861964e-01 4.12437744e+01 11 -8.69636145e+01 4.11341577e+01 1.44061717e+01 | -8.69636145e+01 4.11341577e+01 1.44061717e+01 12 -8.44842742e+01 1.22814738e+01 -1.62302264e+01 | -8.44842742e+01 1.22814738e+01 -1.62302264e+01 13 8.58745760e+01 -5.41374935e+01 -3.94197197e+01 | 8.58745760e+01 -5.41374935e+01 -3.94197197e+01 14 8.55733127e+01 7.21861964e-01 4.12437744e+01 | 8.55733127e+01 7.21861964e-01 4.12437744e+01 15 -8.69636145e+01 4.11341577e+01 1.44061717e+01 | -8.69636145e+01 4.11341577e+01 1.44061717e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FTF (Configuration in file "config-Si-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 149.6253378341869 2^p V(r_1,...,r_N) = 149.62533783418684 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.62081768e+01 2.28237914e+01 -7.25530300e+01 | -6.62081768e+01 2.28237914e+01 -7.25530300e+01 1 7.15428984e+01 8.45371927e+00 -6.20481680e+01 | 7.15428984e+01 8.45371927e+00 -6.20481680e+01 2 6.46020443e+01 -9.17082842e+00 6.75624933e+01 | 6.46020443e+01 -9.17082842e+00 6.75624933e+01 3 -6.99367659e+01 -2.21066823e+01 6.70387046e+01 | -6.99367659e+01 -2.21066823e+01 6.70387046e+01 4 -6.62081768e+01 2.28237914e+01 -7.25530300e+01 | -6.62081768e+01 2.28237914e+01 -7.25530300e+01 5 7.15428984e+01 8.45371927e+00 -6.20481680e+01 | 7.15428984e+01 8.45371927e+00 -6.20481680e+01 6 6.46020443e+01 -9.17082842e+00 6.75624933e+01 | 6.46020443e+01 -9.17082842e+00 6.75624933e+01 7 -6.99367659e+01 -2.21066823e+01 6.70387046e+01 | -6.99367659e+01 -2.21066823e+01 6.70387046e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FFT (Configuration in file "config-Si-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 84.80261776468457 2^p V(r_1,...,r_N) = 84.8026177646845 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.04076640e+01 -6.56875772e+01 2.20440968e+01 | -6.04076640e+01 -6.56875772e+01 2.20440968e+01 1 6.94133912e+01 5.91273293e+01 3.84896840e+01 | 6.94133912e+01 5.91273293e+01 3.84896840e+01 2 3.93845128e+01 -3.34127636e+01 -1.99003987e+01 | 3.93845128e+01 -3.34127636e+01 -1.99003987e+01 3 -4.83902400e+01 3.99730115e+01 -4.06333821e+01 | -4.83902400e+01 3.99730115e+01 -4.06333821e+01 4 -6.04076640e+01 -6.56875772e+01 2.20440968e+01 | -6.04076640e+01 -6.56875772e+01 2.20440968e+01 5 6.94133912e+01 5.91273293e+01 3.84896840e+01 | 6.94133912e+01 5.91273293e+01 3.84896840e+01 6 3.93845128e+01 -3.34127636e+01 -1.99003987e+01 | 3.93845128e+01 -3.34127636e+01 -1.99003987e+01 7 -4.83902400e+01 3.99730115e+01 -4.06333821e+01 | -4.83902400e+01 3.99730115e+01 -4.06333821e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Li Si, PBC = TTT (Configuration in file "config-LiSi-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)) = 65.42785758483734 2^p V(r_1,...,r_N) = 65.42785758483753 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.47152343e+00 -5.90432231e+00 -2.57271024e+00 | -1.47152343e+00 -5.90432231e+00 -2.57271024e+00 1 1.40480289e+00 6.08819945e+00 -4.80254467e+00 | 1.40480289e+00 6.08819945e+00 -4.80254467e+00 2 1.84493939e+01 -2.94510227e+01 1.74569445e+00 | 1.84493939e+01 -2.94510227e+01 1.74569445e+00 3 -1.83826734e+01 2.92671455e+01 5.62956046e+00 | -1.83826734e+01 2.92671455e+01 5.62956046e+00 4 -1.47152343e+00 -5.90432231e+00 -2.57271024e+00 | -1.47152343e+00 -5.90432231e+00 -2.57271024e+00 5 1.40480289e+00 6.08819945e+00 -4.80254467e+00 | 1.40480289e+00 6.08819945e+00 -4.80254467e+00 6 1.84493939e+01 -2.94510227e+01 1.74569445e+00 | 1.84493939e+01 -2.94510227e+01 1.74569445e+00 7 -1.83826734e+01 2.92671455e+01 5.62956046e+00 | -1.83826734e+01 2.92671455e+01 5.62956046e+00 8 -1.47152343e+00 -5.90432231e+00 -2.57271024e+00 | -1.47152343e+00 -5.90432231e+00 -2.57271024e+00 9 1.40480289e+00 6.08819945e+00 -4.80254467e+00 | 1.40480289e+00 6.08819945e+00 -4.80254467e+00 10 1.84493939e+01 -2.94510227e+01 1.74569445e+00 | 1.84493939e+01 -2.94510227e+01 1.74569445e+00 11 -1.83826734e+01 2.92671455e+01 5.62956046e+00 | -1.83826734e+01 2.92671455e+01 5.62956046e+00 12 -1.47152343e+00 -5.90432231e+00 -2.57271024e+00 | -1.47152343e+00 -5.90432231e+00 -2.57271024e+00 13 1.40480289e+00 6.08819945e+00 -4.80254467e+00 | 1.40480289e+00 6.08819945e+00 -4.80254467e+00 14 1.84493939e+01 -2.94510227e+01 1.74569445e+00 | 1.84493939e+01 -2.94510227e+01 1.74569445e+00 15 -1.83826734e+01 2.92671455e+01 5.62956046e+00 | -1.83826734e+01 2.92671455e+01 5.62956046e+00 16 -1.47152343e+00 -5.90432231e+00 -2.57271024e+00 | -1.47152343e+00 -5.90432231e+00 -2.57271024e+00 17 1.40480289e+00 6.08819945e+00 -4.80254467e+00 | 1.40480289e+00 6.08819945e+00 -4.80254467e+00 18 1.84493939e+01 -2.94510227e+01 1.74569445e+00 | 1.84493939e+01 -2.94510227e+01 1.74569445e+00 19 -1.83826734e+01 2.92671455e+01 5.62956046e+00 | -1.83826734e+01 2.92671455e+01 5.62956046e+00 20 -1.47152343e+00 -5.90432231e+00 -2.57271024e+00 | -1.47152343e+00 -5.90432231e+00 -2.57271024e+00 21 1.40480289e+00 6.08819945e+00 -4.80254467e+00 | 1.40480289e+00 6.08819945e+00 -4.80254467e+00 22 1.84493939e+01 -2.94510227e+01 1.74569445e+00 | 1.84493939e+01 -2.94510227e+01 1.74569445e+00 23 -1.83826734e+01 2.92671455e+01 5.62956046e+00 | -1.83826734e+01 2.92671455e+01 5.62956046e+00 24 -1.47152343e+00 -5.90432231e+00 -2.57271024e+00 | -1.47152343e+00 -5.90432231e+00 -2.57271024e+00 25 1.40480289e+00 6.08819945e+00 -4.80254467e+00 | 1.40480289e+00 6.08819945e+00 -4.80254467e+00 26 1.84493939e+01 -2.94510227e+01 1.74569445e+00 | 1.84493939e+01 -2.94510227e+01 1.74569445e+00 27 -1.83826734e+01 2.92671455e+01 5.62956046e+00 | -1.83826734e+01 2.92671455e+01 5.62956046e+00 28 -1.47152343e+00 -5.90432231e+00 -2.57271024e+00 | -1.47152343e+00 -5.90432231e+00 -2.57271024e+00 29 1.40480289e+00 6.08819945e+00 -4.80254467e+00 | 1.40480289e+00 6.08819945e+00 -4.80254467e+00 30 1.84493939e+01 -2.94510227e+01 1.74569445e+00 | 1.84493939e+01 -2.94510227e+01 1.74569445e+00 31 -1.83826734e+01 2.92671455e+01 5.62956046e+00 | -1.83826734e+01 2.92671455e+01 5.62956046e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Li Si, PBC = TTF (Configuration in file "config-LiSi-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)) = 16.559777657341034 2^p V(r_1,...,r_N) = 16.55977765734106 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.73657707e+00 -5.86280953e+00 -1.91113123e+01 | 1.73657707e+00 -5.86280953e+00 -1.91113123e+01 1 -1.28665231e+00 4.52865515e-02 -7.30047707e+00 | -1.28665231e+00 4.52865515e-02 -7.30047707e+00 2 -1.09381535e-01 -1.44842421e+00 7.09657710e+00 | -1.09381535e-01 -1.44842421e+00 7.09657710e+00 3 -3.40543230e-01 7.26594719e+00 1.93152123e+01 | -3.40543230e-01 7.26594719e+00 1.93152123e+01 4 1.73657707e+00 -5.86280953e+00 -1.91113123e+01 | 1.73657707e+00 -5.86280953e+00 -1.91113123e+01 5 -1.28665231e+00 4.52865515e-02 -7.30047707e+00 | -1.28665231e+00 4.52865515e-02 -7.30047707e+00 6 -1.09381535e-01 -1.44842421e+00 7.09657710e+00 | -1.09381535e-01 -1.44842421e+00 7.09657710e+00 7 -3.40543230e-01 7.26594719e+00 1.93152123e+01 | -3.40543230e-01 7.26594719e+00 1.93152123e+01 8 1.73657707e+00 -5.86280953e+00 -1.91113123e+01 | 1.73657707e+00 -5.86280953e+00 -1.91113123e+01 9 -1.28665231e+00 4.52865515e-02 -7.30047707e+00 | -1.28665231e+00 4.52865515e-02 -7.30047707e+00 10 -1.09381535e-01 -1.44842421e+00 7.09657710e+00 | -1.09381535e-01 -1.44842421e+00 7.09657710e+00 11 -3.40543230e-01 7.26594719e+00 1.93152123e+01 | -3.40543230e-01 7.26594719e+00 1.93152123e+01 12 1.73657707e+00 -5.86280953e+00 -1.91113123e+01 | 1.73657707e+00 -5.86280953e+00 -1.91113123e+01 13 -1.28665231e+00 4.52865515e-02 -7.30047707e+00 | -1.28665231e+00 4.52865515e-02 -7.30047707e+00 14 -1.09381535e-01 -1.44842421e+00 7.09657710e+00 | -1.09381535e-01 -1.44842421e+00 7.09657710e+00 15 -3.40543230e-01 7.26594719e+00 1.93152123e+01 | -3.40543230e-01 7.26594719e+00 1.93152123e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Li Si, PBC = TFT (Configuration in file "config-LiSi-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)) = 125.57574554856241 2^p V(r_1,...,r_N) = 125.57574554856238 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.24005385e+01 -2.29875256e+01 -1.05074799e+01 | -1.24005385e+01 -2.29875256e+01 -1.05074799e+01 1 4.38817064e+01 2.05687702e+01 -1.23117590e+01 | 4.38817064e+01 2.05687702e+01 -1.23117590e+01 2 2.00761859e+01 -3.04989069e+01 9.85445689e+00 | 2.00761859e+01 -3.04989069e+01 9.85445689e+00 3 -5.15573538e+01 3.29176623e+01 1.29647820e+01 | -5.15573538e+01 3.29176623e+01 1.29647820e+01 4 -1.24005385e+01 -2.29875256e+01 -1.05074799e+01 | -1.24005385e+01 -2.29875256e+01 -1.05074799e+01 5 4.38817064e+01 2.05687702e+01 -1.23117590e+01 | 4.38817064e+01 2.05687702e+01 -1.23117590e+01 6 2.00761859e+01 -3.04989069e+01 9.85445689e+00 | 2.00761859e+01 -3.04989069e+01 9.85445689e+00 7 -5.15573538e+01 3.29176623e+01 1.29647820e+01 | -5.15573538e+01 3.29176623e+01 1.29647820e+01 8 -1.24005385e+01 -2.29875256e+01 -1.05074799e+01 | -1.24005385e+01 -2.29875256e+01 -1.05074799e+01 9 4.38817064e+01 2.05687702e+01 -1.23117590e+01 | 4.38817064e+01 2.05687702e+01 -1.23117590e+01 10 2.00761859e+01 -3.04989069e+01 9.85445689e+00 | 2.00761859e+01 -3.04989069e+01 9.85445689e+00 11 -5.15573538e+01 3.29176623e+01 1.29647820e+01 | -5.15573538e+01 3.29176623e+01 1.29647820e+01 12 -1.24005385e+01 -2.29875256e+01 -1.05074799e+01 | -1.24005385e+01 -2.29875256e+01 -1.05074799e+01 13 4.38817064e+01 2.05687702e+01 -1.23117590e+01 | 4.38817064e+01 2.05687702e+01 -1.23117590e+01 14 2.00761859e+01 -3.04989069e+01 9.85445689e+00 | 2.00761859e+01 -3.04989069e+01 9.85445689e+00 15 -5.15573538e+01 3.29176623e+01 1.29647820e+01 | -5.15573538e+01 3.29176623e+01 1.29647820e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Li Si, PBC = TFF (Configuration in file "config-LiSi-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)) = 39.46169101111729 2^p V(r_1,...,r_N) = 39.46169101111729 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.21058061e+00 -8.60508511e+00 -1.56654044e+01 | -9.21058061e+00 -8.60508511e+00 -1.56654044e+01 1 7.70068944e+00 1.10415188e+01 -2.08916669e+01 | 7.70068944e+00 1.10415188e+01 -2.08916669e+01 2 2.09881412e+01 -3.56339600e+01 2.00947125e+01 | 2.09881412e+01 -3.56339600e+01 2.00947125e+01 3 -1.94782501e+01 3.31975263e+01 1.64623588e+01 | -1.94782501e+01 3.31975263e+01 1.64623588e+01 4 -9.21058061e+00 -8.60508511e+00 -1.56654044e+01 | -9.21058061e+00 -8.60508511e+00 -1.56654044e+01 5 7.70068944e+00 1.10415188e+01 -2.08916669e+01 | 7.70068944e+00 1.10415188e+01 -2.08916669e+01 6 2.09881412e+01 -3.56339600e+01 2.00947125e+01 | 2.09881412e+01 -3.56339600e+01 2.00947125e+01 7 -1.94782501e+01 3.31975263e+01 1.64623588e+01 | -1.94782501e+01 3.31975263e+01 1.64623588e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Li Si, PBC = FTT (Configuration in file "config-LiSi-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)) = 43.49229539277395 2^p V(r_1,...,r_N) = 43.492295392774075 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.86716202e+01 5.64732431e+00 8.36585904e+00 | -2.86716202e+01 5.64732431e+00 8.36585904e+00 1 6.81687234e+00 -1.41447206e+01 1.00196680e+01 | 6.81687234e+00 -1.41447206e+01 1.00196680e+01 2 3.07215912e+01 1.20702272e+01 -1.87602167e+01 | 3.07215912e+01 1.20702272e+01 -1.87602167e+01 3 -8.86684327e+00 -3.57283095e+00 3.74689662e-01 | -8.86684327e+00 -3.57283095e+00 3.74689662e-01 4 -2.86716202e+01 5.64732431e+00 8.36585904e+00 | -2.86716202e+01 5.64732431e+00 8.36585904e+00 5 6.81687234e+00 -1.41447206e+01 1.00196680e+01 | 6.81687234e+00 -1.41447206e+01 1.00196680e+01 6 3.07215912e+01 1.20702272e+01 -1.87602167e+01 | 3.07215912e+01 1.20702272e+01 -1.87602167e+01 7 -8.86684327e+00 -3.57283095e+00 3.74689662e-01 | -8.86684327e+00 -3.57283095e+00 3.74689662e-01 8 -2.86716202e+01 5.64732431e+00 8.36585904e+00 | -2.86716202e+01 5.64732431e+00 8.36585904e+00 9 6.81687234e+00 -1.41447206e+01 1.00196680e+01 | 6.81687234e+00 -1.41447206e+01 1.00196680e+01 10 3.07215912e+01 1.20702272e+01 -1.87602167e+01 | 3.07215912e+01 1.20702272e+01 -1.87602167e+01 11 -8.86684327e+00 -3.57283095e+00 3.74689662e-01 | -8.86684327e+00 -3.57283095e+00 3.74689662e-01 12 -2.86716202e+01 5.64732431e+00 8.36585904e+00 | -2.86716202e+01 5.64732431e+00 8.36585904e+00 13 6.81687234e+00 -1.41447206e+01 1.00196680e+01 | 6.81687234e+00 -1.41447206e+01 1.00196680e+01 14 3.07215912e+01 1.20702272e+01 -1.87602167e+01 | 3.07215912e+01 1.20702272e+01 -1.87602167e+01 15 -8.86684327e+00 -3.57283095e+00 3.74689662e-01 | -8.86684327e+00 -3.57283095e+00 3.74689662e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Li Si, PBC = FTF (Configuration in file "config-LiSi-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)) = 26.469243109356956 2^p V(r_1,...,r_N) = 26.469243109356974 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.09929794e+01 2.76940980e+00 -8.22363436e+00 | -1.09929794e+01 2.76940980e+00 -8.22363436e+00 1 1.72504834e+01 -8.59261244e+00 -2.83361897e+01 | 1.72504834e+01 -8.59261244e+00 -2.83361897e+01 2 1.24998698e+01 1.23803911e+01 2.66944081e+01 | 1.24998698e+01 1.23803911e+01 2.66944081e+01 3 -1.87573738e+01 -6.55718843e+00 9.86541593e+00 | -1.87573738e+01 -6.55718843e+00 9.86541593e+00 4 -1.09929794e+01 2.76940980e+00 -8.22363436e+00 | -1.09929794e+01 2.76940980e+00 -8.22363436e+00 5 1.72504834e+01 -8.59261244e+00 -2.83361897e+01 | 1.72504834e+01 -8.59261244e+00 -2.83361897e+01 6 1.24998698e+01 1.23803911e+01 2.66944081e+01 | 1.24998698e+01 1.23803911e+01 2.66944081e+01 7 -1.87573738e+01 -6.55718843e+00 9.86541593e+00 | -1.87573738e+01 -6.55718843e+00 9.86541593e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Li Si, PBC = FFT (Configuration in file "config-LiSi-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)) = 31.776616794920077 2^p V(r_1,...,r_N) = 31.776616794920088 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.49992415e+00 -8.99808838e+00 -5.91936082e+00 | -8.49992415e+00 -8.99808838e+00 -5.91936082e+00 1 1.01628545e+01 8.70877305e+00 -9.36258608e+00 | 1.01628545e+01 8.70877305e+00 -9.36258608e+00 2 3.22498818e+01 -3.26416082e+01 7.77441162e+00 | 3.22498818e+01 -3.26416082e+01 7.77441162e+00 3 -3.39128121e+01 3.29309235e+01 7.50753528e+00 | -3.39128121e+01 3.29309235e+01 7.50753528e+00 4 -8.49992415e+00 -8.99808838e+00 -5.91936082e+00 | -8.49992415e+00 -8.99808838e+00 -5.91936082e+00 5 1.01628545e+01 8.70877305e+00 -9.36258608e+00 | 1.01628545e+01 8.70877305e+00 -9.36258608e+00 6 3.22498818e+01 -3.26416082e+01 7.77441162e+00 | 3.22498818e+01 -3.26416082e+01 7.77441162e+00 7 -3.39128121e+01 3.29309235e+01 7.50753528e+00 | -3.39128121e+01 3.29309235e+01 7.50753528e+00 ------------------------------------------------------------------------------------------------------------------------ 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.