!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 Supported species : C Si random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTT (Configuration in file "config-C-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -117.453213390758 2^p V(r_1,...,r_N) = -117.4532133907581 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.67750651e+00 -1.31499536e+00 3.15622124e+00 | 2.67750651e+00 -1.31499536e+00 3.15622124e+00 1 1.53754690e+00 1.53730659e+00 -4.17991698e+00 | 1.53754690e+00 1.53730659e+00 -4.17991698e+00 2 -1.05955949e+00 -2.76272964e+00 4.45157333e+00 | -1.05955949e+00 -2.76272964e+00 4.45157333e+00 3 -3.15549392e+00 2.54041841e+00 -3.42787759e+00 | -3.15549392e+00 2.54041841e+00 -3.42787759e+00 4 2.67750651e+00 -1.31499536e+00 3.15622124e+00 | 2.67750651e+00 -1.31499536e+00 3.15622124e+00 5 1.53754690e+00 1.53730659e+00 -4.17991698e+00 | 1.53754690e+00 1.53730659e+00 -4.17991698e+00 6 -1.05955949e+00 -2.76272964e+00 4.45157333e+00 | -1.05955949e+00 -2.76272964e+00 4.45157333e+00 7 -3.15549392e+00 2.54041841e+00 -3.42787759e+00 | -3.15549392e+00 2.54041841e+00 -3.42787759e+00 8 2.67750651e+00 -1.31499536e+00 3.15622124e+00 | 2.67750651e+00 -1.31499536e+00 3.15622124e+00 9 1.53754690e+00 1.53730659e+00 -4.17991698e+00 | 1.53754690e+00 1.53730659e+00 -4.17991698e+00 10 -1.05955949e+00 -2.76272964e+00 4.45157333e+00 | -1.05955949e+00 -2.76272964e+00 4.45157333e+00 11 -3.15549392e+00 2.54041841e+00 -3.42787759e+00 | -3.15549392e+00 2.54041841e+00 -3.42787759e+00 12 2.67750651e+00 -1.31499536e+00 3.15622124e+00 | 2.67750651e+00 -1.31499536e+00 3.15622124e+00 13 1.53754690e+00 1.53730659e+00 -4.17991698e+00 | 1.53754690e+00 1.53730659e+00 -4.17991698e+00 14 -1.05955949e+00 -2.76272964e+00 4.45157333e+00 | -1.05955949e+00 -2.76272964e+00 4.45157333e+00 15 -3.15549392e+00 2.54041841e+00 -3.42787759e+00 | -3.15549392e+00 2.54041841e+00 -3.42787759e+00 16 2.67750651e+00 -1.31499536e+00 3.15622124e+00 | 2.67750651e+00 -1.31499536e+00 3.15622124e+00 17 1.53754690e+00 1.53730659e+00 -4.17991698e+00 | 1.53754690e+00 1.53730659e+00 -4.17991698e+00 18 -1.05955949e+00 -2.76272964e+00 4.45157333e+00 | -1.05955949e+00 -2.76272964e+00 4.45157333e+00 19 -3.15549392e+00 2.54041841e+00 -3.42787759e+00 | -3.15549392e+00 2.54041841e+00 -3.42787759e+00 20 2.67750651e+00 -1.31499536e+00 3.15622124e+00 | 2.67750651e+00 -1.31499536e+00 3.15622124e+00 21 1.53754690e+00 1.53730659e+00 -4.17991698e+00 | 1.53754690e+00 1.53730659e+00 -4.17991698e+00 22 -1.05955949e+00 -2.76272964e+00 4.45157333e+00 | -1.05955949e+00 -2.76272964e+00 4.45157333e+00 23 -3.15549392e+00 2.54041841e+00 -3.42787759e+00 | -3.15549392e+00 2.54041841e+00 -3.42787759e+00 24 2.67750651e+00 -1.31499536e+00 3.15622124e+00 | 2.67750651e+00 -1.31499536e+00 3.15622124e+00 25 1.53754690e+00 1.53730659e+00 -4.17991698e+00 | 1.53754690e+00 1.53730659e+00 -4.17991698e+00 26 -1.05955949e+00 -2.76272964e+00 4.45157333e+00 | -1.05955949e+00 -2.76272964e+00 4.45157333e+00 27 -3.15549392e+00 2.54041841e+00 -3.42787759e+00 | -3.15549392e+00 2.54041841e+00 -3.42787759e+00 28 2.67750651e+00 -1.31499536e+00 3.15622124e+00 | 2.67750651e+00 -1.31499536e+00 3.15622124e+00 29 1.53754690e+00 1.53730659e+00 -4.17991698e+00 | 1.53754690e+00 1.53730659e+00 -4.17991698e+00 30 -1.05955949e+00 -2.76272964e+00 4.45157333e+00 | -1.05955949e+00 -2.76272964e+00 4.45157333e+00 31 -3.15549392e+00 2.54041841e+00 -3.42787759e+00 | -3.15549392e+00 2.54041841e+00 -3.42787759e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTF (Configuration in file "config-C-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -57.27759880788768 2^p V(r_1,...,r_N) = -57.27759880788767 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.27170609e+00 5.68800294e-01 -3.17151323e+00 | 1.27170609e+00 5.68800294e-01 -3.17151323e+00 1 -1.01778905e+00 2.25408575e-01 -2.40125182e+00 | -1.01778905e+00 2.25408575e-01 -2.40125182e+00 2 -1.83751516e+00 2.04479045e-01 2.47593265e+00 | -1.83751516e+00 2.04479045e-01 2.47593265e+00 3 1.58359812e+00 -9.98687914e-01 3.09683241e+00 | 1.58359812e+00 -9.98687914e-01 3.09683241e+00 4 1.27170609e+00 5.68800294e-01 -3.17151323e+00 | 1.27170609e+00 5.68800294e-01 -3.17151323e+00 5 -1.01778905e+00 2.25408575e-01 -2.40125182e+00 | -1.01778905e+00 2.25408575e-01 -2.40125182e+00 6 -1.83751516e+00 2.04479045e-01 2.47593265e+00 | -1.83751516e+00 2.04479045e-01 2.47593265e+00 7 1.58359812e+00 -9.98687914e-01 3.09683241e+00 | 1.58359812e+00 -9.98687914e-01 3.09683241e+00 8 1.27170609e+00 5.68800294e-01 -3.17151323e+00 | 1.27170609e+00 5.68800294e-01 -3.17151323e+00 9 -1.01778905e+00 2.25408575e-01 -2.40125182e+00 | -1.01778905e+00 2.25408575e-01 -2.40125182e+00 10 -1.83751516e+00 2.04479045e-01 2.47593265e+00 | -1.83751516e+00 2.04479045e-01 2.47593265e+00 11 1.58359812e+00 -9.98687914e-01 3.09683241e+00 | 1.58359812e+00 -9.98687914e-01 3.09683241e+00 12 1.27170609e+00 5.68800294e-01 -3.17151323e+00 | 1.27170609e+00 5.68800294e-01 -3.17151323e+00 13 -1.01778905e+00 2.25408575e-01 -2.40125182e+00 | -1.01778905e+00 2.25408575e-01 -2.40125182e+00 14 -1.83751516e+00 2.04479045e-01 2.47593265e+00 | -1.83751516e+00 2.04479045e-01 2.47593265e+00 15 1.58359812e+00 -9.98687914e-01 3.09683241e+00 | 1.58359812e+00 -9.98687914e-01 3.09683241e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFT (Configuration in file "config-C-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -53.888136135982315 2^p V(r_1,...,r_N) = -53.88813613598235 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.86502770e+00 -3.27255010e+00 -2.92877095e+00 | 1.86502770e+00 -3.27255010e+00 -2.92877095e+00 1 3.30787420e-01 2.05601995e+00 -1.01749165e+00 | 3.30787420e-01 2.05601995e+00 -1.01749165e+00 2 -5.35568601e+00 -1.60707046e+00 1.04372055e+00 | -5.35568601e+00 -1.60707046e+00 1.04372055e+00 3 3.15987088e+00 2.82360061e+00 2.90254205e+00 | 3.15987088e+00 2.82360061e+00 2.90254205e+00 4 1.86502770e+00 -3.27255010e+00 -2.92877095e+00 | 1.86502770e+00 -3.27255010e+00 -2.92877095e+00 5 3.30787420e-01 2.05601995e+00 -1.01749165e+00 | 3.30787420e-01 2.05601995e+00 -1.01749165e+00 6 -5.35568601e+00 -1.60707046e+00 1.04372055e+00 | -5.35568601e+00 -1.60707046e+00 1.04372055e+00 7 3.15987088e+00 2.82360061e+00 2.90254205e+00 | 3.15987088e+00 2.82360061e+00 2.90254205e+00 8 1.86502770e+00 -3.27255010e+00 -2.92877095e+00 | 1.86502770e+00 -3.27255010e+00 -2.92877095e+00 9 3.30787420e-01 2.05601995e+00 -1.01749165e+00 | 3.30787420e-01 2.05601995e+00 -1.01749165e+00 10 -5.35568601e+00 -1.60707046e+00 1.04372055e+00 | -5.35568601e+00 -1.60707046e+00 1.04372055e+00 11 3.15987088e+00 2.82360061e+00 2.90254205e+00 | 3.15987088e+00 2.82360061e+00 2.90254205e+00 12 1.86502770e+00 -3.27255010e+00 -2.92877095e+00 | 1.86502770e+00 -3.27255010e+00 -2.92877095e+00 13 3.30787420e-01 2.05601995e+00 -1.01749165e+00 | 3.30787420e-01 2.05601995e+00 -1.01749165e+00 14 -5.35568601e+00 -1.60707046e+00 1.04372055e+00 | -5.35568601e+00 -1.60707046e+00 1.04372055e+00 15 3.15987088e+00 2.82360061e+00 2.90254205e+00 | 3.15987088e+00 2.82360061e+00 2.90254205e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFF (Configuration in file "config-C-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -25.21477150398202 2^p V(r_1,...,r_N) = -25.214771503982025 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.54638039e-01 -1.00159218e+00 -7.45440977e-01 | -8.54638039e-01 -1.00159218e+00 -7.45440977e-01 1 9.74794211e-01 -1.10866477e+00 6.44199871e-01 | 9.74794211e-01 -1.10866477e+00 6.44199871e-01 2 3.70119888e+00 -1.28470323e+00 -9.47147152e-01 | 3.70119888e+00 -1.28470323e+00 -9.47147152e-01 3 -3.82135506e+00 3.39496019e+00 1.04838826e+00 | -3.82135506e+00 3.39496019e+00 1.04838826e+00 4 -8.54638039e-01 -1.00159218e+00 -7.45440977e-01 | -8.54638039e-01 -1.00159218e+00 -7.45440977e-01 5 9.74794211e-01 -1.10866477e+00 6.44199871e-01 | 9.74794211e-01 -1.10866477e+00 6.44199871e-01 6 3.70119888e+00 -1.28470323e+00 -9.47147152e-01 | 3.70119888e+00 -1.28470323e+00 -9.47147152e-01 7 -3.82135506e+00 3.39496019e+00 1.04838826e+00 | -3.82135506e+00 3.39496019e+00 1.04838826e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTT (Configuration in file "config-C-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -58.506716219242804 2^p V(r_1,...,r_N) = -58.506716219242854 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.41997674e-01 1.62977061e+00 2.42718136e+00 | -4.41997674e-01 1.62977061e+00 2.42718136e+00 1 7.03088885e-01 -3.40380557e+00 1.91374657e+00 | 7.03088885e-01 -3.40380557e+00 1.91374657e+00 2 1.52616284e-01 3.58288383e+00 -3.09794282e+00 | 1.52616284e-01 3.58288383e+00 -3.09794282e+00 3 -4.13707495e-01 -1.80884887e+00 -1.24298511e+00 | -4.13707495e-01 -1.80884887e+00 -1.24298511e+00 4 -4.41997674e-01 1.62977061e+00 2.42718136e+00 | -4.41997674e-01 1.62977061e+00 2.42718136e+00 5 7.03088885e-01 -3.40380557e+00 1.91374657e+00 | 7.03088885e-01 -3.40380557e+00 1.91374657e+00 6 1.52616284e-01 3.58288383e+00 -3.09794282e+00 | 1.52616284e-01 3.58288383e+00 -3.09794282e+00 7 -4.13707495e-01 -1.80884887e+00 -1.24298511e+00 | -4.13707495e-01 -1.80884887e+00 -1.24298511e+00 8 -4.41997674e-01 1.62977061e+00 2.42718136e+00 | -4.41997674e-01 1.62977061e+00 2.42718136e+00 9 7.03088885e-01 -3.40380557e+00 1.91374657e+00 | 7.03088885e-01 -3.40380557e+00 1.91374657e+00 10 1.52616284e-01 3.58288383e+00 -3.09794282e+00 | 1.52616284e-01 3.58288383e+00 -3.09794282e+00 11 -4.13707495e-01 -1.80884887e+00 -1.24298511e+00 | -4.13707495e-01 -1.80884887e+00 -1.24298511e+00 12 -4.41997674e-01 1.62977061e+00 2.42718136e+00 | -4.41997674e-01 1.62977061e+00 2.42718136e+00 13 7.03088885e-01 -3.40380557e+00 1.91374657e+00 | 7.03088885e-01 -3.40380557e+00 1.91374657e+00 14 1.52616284e-01 3.58288383e+00 -3.09794282e+00 | 1.52616284e-01 3.58288383e+00 -3.09794282e+00 15 -4.13707495e-01 -1.80884887e+00 -1.24298511e+00 | -4.13707495e-01 -1.80884887e+00 -1.24298511e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTF (Configuration in file "config-C-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -25.474879152097284 2^p V(r_1,...,r_N) = -25.474879152097287 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.27331743e+00 -1.84696183e+00 -7.16596320e-01 | -1.27331743e+00 -1.84696183e+00 -7.16596320e-01 1 2.64533999e+00 2.73847526e+00 -3.93329210e+00 | 2.64533999e+00 2.73847526e+00 -3.93329210e+00 2 1.60929342e+00 -3.44841536e+00 1.32198811e+00 | 1.60929342e+00 -3.44841536e+00 1.32198811e+00 3 -2.98131598e+00 2.55690193e+00 3.32790031e+00 | -2.98131598e+00 2.55690193e+00 3.32790031e+00 4 -1.27331743e+00 -1.84696183e+00 -7.16596320e-01 | -1.27331743e+00 -1.84696183e+00 -7.16596320e-01 5 2.64533999e+00 2.73847526e+00 -3.93329210e+00 | 2.64533999e+00 2.73847526e+00 -3.93329210e+00 6 1.60929342e+00 -3.44841536e+00 1.32198811e+00 | 1.60929342e+00 -3.44841536e+00 1.32198811e+00 7 -2.98131598e+00 2.55690193e+00 3.32790031e+00 | -2.98131598e+00 2.55690193e+00 3.32790031e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FFT (Configuration in file "config-C-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -25.102695583473505 2^p V(r_1,...,r_N) = -25.102695583473494 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.53779853e+00 -1.81230164e+00 2.07810743e+00 | 1.53779853e+00 -1.81230164e+00 2.07810743e+00 1 -1.31700882e+00 1.11120951e+00 -4.39023164e-01 | -1.31700882e+00 1.11120951e+00 -4.39023164e-01 2 -2.03476174e+00 -1.64259156e-01 -3.92481822e-01 | -2.03476174e+00 -1.64259156e-01 -3.92481822e-01 3 1.81397203e+00 8.65351283e-01 -1.24660245e+00 | 1.81397203e+00 8.65351283e-01 -1.24660245e+00 4 1.53779853e+00 -1.81230164e+00 2.07810743e+00 | 1.53779853e+00 -1.81230164e+00 2.07810743e+00 5 -1.31700882e+00 1.11120951e+00 -4.39023164e-01 | -1.31700882e+00 1.11120951e+00 -4.39023164e-01 6 -2.03476174e+00 -1.64259156e-01 -3.92481822e-01 | -2.03476174e+00 -1.64259156e-01 -3.92481822e-01 7 1.81397203e+00 8.65351283e-01 -1.24660245e+00 | 1.81397203e+00 8.65351283e-01 -1.24660245e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 651.6526341848185 2^p V(r_1,...,r_N) = 651.6526341848189 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.61201278e+00 -1.64201666e+01 -3.77505974e+01 | 1.61201278e+00 -1.64201666e+01 -3.77505974e+01 1 1.78121900e+01 -1.06201712e+01 -6.58639561e+00 | 1.78121900e+01 -1.06201712e+01 -6.58639561e+00 2 1.40595460e+00 4.32798680e+01 1.02812987e+01 | 1.40595460e+00 4.32798680e+01 1.02812987e+01 3 -2.08301574e+01 -1.62395302e+01 3.40556943e+01 | -2.08301574e+01 -1.62395302e+01 3.40556943e+01 4 1.61201278e+00 -1.64201666e+01 -3.77505974e+01 | 1.61201278e+00 -1.64201666e+01 -3.77505974e+01 5 1.78121900e+01 -1.06201712e+01 -6.58639561e+00 | 1.78121900e+01 -1.06201712e+01 -6.58639561e+00 6 1.40595460e+00 4.32798680e+01 1.02812987e+01 | 1.40595460e+00 4.32798680e+01 1.02812987e+01 7 -2.08301574e+01 -1.62395302e+01 3.40556943e+01 | -2.08301574e+01 -1.62395302e+01 3.40556943e+01 8 1.61201278e+00 -1.64201666e+01 -3.77505974e+01 | 1.61201278e+00 -1.64201666e+01 -3.77505974e+01 9 1.78121900e+01 -1.06201712e+01 -6.58639561e+00 | 1.78121900e+01 -1.06201712e+01 -6.58639561e+00 10 1.40595460e+00 4.32798680e+01 1.02812987e+01 | 1.40595460e+00 4.32798680e+01 1.02812987e+01 11 -2.08301574e+01 -1.62395302e+01 3.40556943e+01 | -2.08301574e+01 -1.62395302e+01 3.40556943e+01 12 1.61201278e+00 -1.64201666e+01 -3.77505974e+01 | 1.61201278e+00 -1.64201666e+01 -3.77505974e+01 13 1.78121900e+01 -1.06201712e+01 -6.58639561e+00 | 1.78121900e+01 -1.06201712e+01 -6.58639561e+00 14 1.40595460e+00 4.32798680e+01 1.02812987e+01 | 1.40595460e+00 4.32798680e+01 1.02812987e+01 15 -2.08301574e+01 -1.62395302e+01 3.40556943e+01 | -2.08301574e+01 -1.62395302e+01 3.40556943e+01 16 1.61201278e+00 -1.64201666e+01 -3.77505974e+01 | 1.61201278e+00 -1.64201666e+01 -3.77505974e+01 17 1.78121900e+01 -1.06201712e+01 -6.58639561e+00 | 1.78121900e+01 -1.06201712e+01 -6.58639561e+00 18 1.40595460e+00 4.32798680e+01 1.02812987e+01 | 1.40595460e+00 4.32798680e+01 1.02812987e+01 19 -2.08301574e+01 -1.62395302e+01 3.40556943e+01 | -2.08301574e+01 -1.62395302e+01 3.40556943e+01 20 1.61201278e+00 -1.64201666e+01 -3.77505974e+01 | 1.61201278e+00 -1.64201666e+01 -3.77505974e+01 21 1.78121900e+01 -1.06201712e+01 -6.58639561e+00 | 1.78121900e+01 -1.06201712e+01 -6.58639561e+00 22 1.40595460e+00 4.32798680e+01 1.02812987e+01 | 1.40595460e+00 4.32798680e+01 1.02812987e+01 23 -2.08301574e+01 -1.62395302e+01 3.40556943e+01 | -2.08301574e+01 -1.62395302e+01 3.40556943e+01 24 1.61201278e+00 -1.64201666e+01 -3.77505974e+01 | 1.61201278e+00 -1.64201666e+01 -3.77505974e+01 25 1.78121900e+01 -1.06201712e+01 -6.58639561e+00 | 1.78121900e+01 -1.06201712e+01 -6.58639561e+00 26 1.40595460e+00 4.32798680e+01 1.02812987e+01 | 1.40595460e+00 4.32798680e+01 1.02812987e+01 27 -2.08301574e+01 -1.62395302e+01 3.40556943e+01 | -2.08301574e+01 -1.62395302e+01 3.40556943e+01 28 1.61201278e+00 -1.64201666e+01 -3.77505974e+01 | 1.61201278e+00 -1.64201666e+01 -3.77505974e+01 29 1.78121900e+01 -1.06201712e+01 -6.58639561e+00 | 1.78121900e+01 -1.06201712e+01 -6.58639561e+00 30 1.40595460e+00 4.32798680e+01 1.02812987e+01 | 1.40595460e+00 4.32798680e+01 1.02812987e+01 31 -2.08301574e+01 -1.62395302e+01 3.40556943e+01 | -2.08301574e+01 -1.62395302e+01 3.40556943e+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)) = 307.2844625840119 2^p V(r_1,...,r_N) = 307.28446258401215 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.74553054e+00 5.91135705e+01 -4.16273625e+01 | 1.74553054e+00 5.91135705e+01 -4.16273625e+01 1 -5.77896092e+00 -4.10143761e+01 -5.89813066e+01 | -5.77896092e+00 -4.10143761e+01 -5.89813066e+01 2 -1.54089567e+01 5.23174455e+01 6.24021841e+01 | -1.54089567e+01 5.23174455e+01 6.24021841e+01 3 1.94423871e+01 -7.04166399e+01 3.82064850e+01 | 1.94423871e+01 -7.04166399e+01 3.82064850e+01 4 1.74553054e+00 5.91135705e+01 -4.16273625e+01 | 1.74553054e+00 5.91135705e+01 -4.16273625e+01 5 -5.77896092e+00 -4.10143761e+01 -5.89813066e+01 | -5.77896092e+00 -4.10143761e+01 -5.89813066e+01 6 -1.54089567e+01 5.23174455e+01 6.24021841e+01 | -1.54089567e+01 5.23174455e+01 6.24021841e+01 7 1.94423871e+01 -7.04166399e+01 3.82064850e+01 | 1.94423871e+01 -7.04166399e+01 3.82064850e+01 8 1.74553054e+00 5.91135705e+01 -4.16273625e+01 | 1.74553054e+00 5.91135705e+01 -4.16273625e+01 9 -5.77896092e+00 -4.10143761e+01 -5.89813066e+01 | -5.77896092e+00 -4.10143761e+01 -5.89813066e+01 10 -1.54089567e+01 5.23174455e+01 6.24021841e+01 | -1.54089567e+01 5.23174455e+01 6.24021841e+01 11 1.94423871e+01 -7.04166399e+01 3.82064850e+01 | 1.94423871e+01 -7.04166399e+01 3.82064850e+01 12 1.74553054e+00 5.91135705e+01 -4.16273625e+01 | 1.74553054e+00 5.91135705e+01 -4.16273625e+01 13 -5.77896092e+00 -4.10143761e+01 -5.89813066e+01 | -5.77896092e+00 -4.10143761e+01 -5.89813066e+01 14 -1.54089567e+01 5.23174455e+01 6.24021841e+01 | -1.54089567e+01 5.23174455e+01 6.24021841e+01 15 1.94423871e+01 -7.04166399e+01 3.82064850e+01 | 1.94423871e+01 -7.04166399e+01 3.82064850e+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)) = 255.88389853113952 2^p V(r_1,...,r_N) = 255.88389853113958 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.34309078e+01 -5.87713995e+01 3.04512874e+01 | 1.34309078e+01 -5.87713995e+01 3.04512874e+01 1 7.08622529e+00 4.27362795e+01 3.71788783e+01 | 7.08622529e+00 4.27362795e+01 3.71788783e+01 2 -1.00648565e+01 -4.12302871e+01 -4.45631914e+01 | -1.00648565e+01 -4.12302871e+01 -4.45631914e+01 3 -1.04522766e+01 5.72654071e+01 -2.30669743e+01 | -1.04522766e+01 5.72654071e+01 -2.30669743e+01 4 1.34309078e+01 -5.87713995e+01 3.04512874e+01 | 1.34309078e+01 -5.87713995e+01 3.04512874e+01 5 7.08622529e+00 4.27362795e+01 3.71788783e+01 | 7.08622529e+00 4.27362795e+01 3.71788783e+01 6 -1.00648565e+01 -4.12302871e+01 -4.45631914e+01 | -1.00648565e+01 -4.12302871e+01 -4.45631914e+01 7 -1.04522766e+01 5.72654071e+01 -2.30669743e+01 | -1.04522766e+01 5.72654071e+01 -2.30669743e+01 8 1.34309078e+01 -5.87713995e+01 3.04512874e+01 | 1.34309078e+01 -5.87713995e+01 3.04512874e+01 9 7.08622529e+00 4.27362795e+01 3.71788783e+01 | 7.08622529e+00 4.27362795e+01 3.71788783e+01 10 -1.00648565e+01 -4.12302871e+01 -4.45631914e+01 | -1.00648565e+01 -4.12302871e+01 -4.45631914e+01 11 -1.04522766e+01 5.72654071e+01 -2.30669743e+01 | -1.04522766e+01 5.72654071e+01 -2.30669743e+01 12 1.34309078e+01 -5.87713995e+01 3.04512874e+01 | 1.34309078e+01 -5.87713995e+01 3.04512874e+01 13 7.08622529e+00 4.27362795e+01 3.71788783e+01 | 7.08622529e+00 4.27362795e+01 3.71788783e+01 14 -1.00648565e+01 -4.12302871e+01 -4.45631914e+01 | -1.00648565e+01 -4.12302871e+01 -4.45631914e+01 15 -1.04522766e+01 5.72654071e+01 -2.30669743e+01 | -1.04522766e+01 5.72654071e+01 -2.30669743e+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)) = 91.54637771517619 2^p V(r_1,...,r_N) = 91.5463777151762 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.17144816e+01 -4.58680930e+01 -3.81931332e+01 | 1.17144816e+01 -4.58680930e+01 -3.81931332e+01 1 -9.54826655e-01 3.52028511e+01 -4.02808398e+01 | -9.54826655e-01 3.52028511e+01 -4.02808398e+01 2 -8.94541957e-01 -3.43137447e+01 3.97186464e+01 | -8.94541957e-01 -3.43137447e+01 3.97186464e+01 3 -9.86511298e+00 4.49789866e+01 3.87553266e+01 | -9.86511298e+00 4.49789866e+01 3.87553266e+01 4 1.17144816e+01 -4.58680930e+01 -3.81931332e+01 | 1.17144816e+01 -4.58680930e+01 -3.81931332e+01 5 -9.54826655e-01 3.52028511e+01 -4.02808398e+01 | -9.54826655e-01 3.52028511e+01 -4.02808398e+01 6 -8.94541957e-01 -3.43137447e+01 3.97186464e+01 | -8.94541957e-01 -3.43137447e+01 3.97186464e+01 7 -9.86511298e+00 4.49789866e+01 3.87553266e+01 | -9.86511298e+00 4.49789866e+01 3.87553266e+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)) = 208.88144128080276 2^p V(r_1,...,r_N) = 208.88144128080282 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.56377696e+01 -2.72141028e+01 -4.67391748e+01 | -4.56377696e+01 -2.72141028e+01 -4.67391748e+01 1 5.42742197e+01 2.28150403e+01 -3.37329199e+01 | 5.42742197e+01 2.28150403e+01 -3.37329199e+01 2 4.19765266e+01 -3.86530860e+01 4.52489182e+01 | 4.19765266e+01 -3.86530860e+01 4.52489182e+01 3 -5.06129767e+01 4.30521486e+01 3.52231766e+01 | -5.06129767e+01 4.30521486e+01 3.52231766e+01 4 -4.56377696e+01 -2.72141028e+01 -4.67391748e+01 | -4.56377696e+01 -2.72141028e+01 -4.67391748e+01 5 5.42742197e+01 2.28150403e+01 -3.37329199e+01 | 5.42742197e+01 2.28150403e+01 -3.37329199e+01 6 4.19765266e+01 -3.86530860e+01 4.52489182e+01 | 4.19765266e+01 -3.86530860e+01 4.52489182e+01 7 -5.06129767e+01 4.30521486e+01 3.52231766e+01 | -5.06129767e+01 4.30521486e+01 3.52231766e+01 8 -4.56377696e+01 -2.72141028e+01 -4.67391748e+01 | -4.56377696e+01 -2.72141028e+01 -4.67391748e+01 9 5.42742197e+01 2.28150403e+01 -3.37329199e+01 | 5.42742197e+01 2.28150403e+01 -3.37329199e+01 10 4.19765266e+01 -3.86530860e+01 4.52489182e+01 | 4.19765266e+01 -3.86530860e+01 4.52489182e+01 11 -5.06129767e+01 4.30521486e+01 3.52231766e+01 | -5.06129767e+01 4.30521486e+01 3.52231766e+01 12 -4.56377696e+01 -2.72141028e+01 -4.67391748e+01 | -4.56377696e+01 -2.72141028e+01 -4.67391748e+01 13 5.42742197e+01 2.28150403e+01 -3.37329199e+01 | 5.42742197e+01 2.28150403e+01 -3.37329199e+01 14 4.19765266e+01 -3.86530860e+01 4.52489182e+01 | 4.19765266e+01 -3.86530860e+01 4.52489182e+01 15 -5.06129767e+01 4.30521486e+01 3.52231766e+01 | -5.06129767e+01 4.30521486e+01 3.52231766e+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)) = 60.05684944066849 2^p V(r_1,...,r_N) = 60.0568494406685 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.72165888e+01 -2.87093227e+00 -4.01500075e+01 | -3.72165888e+01 -2.87093227e+00 -4.01500075e+01 1 3.27380442e+01 -1.89354874e+01 -3.00557779e+01 | 3.27380442e+01 -1.89354874e+01 -3.00557779e+01 2 2.35964628e+01 8.52698623e+00 3.60706676e+01 | 2.35964628e+01 8.52698623e+00 3.60706676e+01 3 -1.91179182e+01 1.32794335e+01 3.41351178e+01 | -1.91179182e+01 1.32794335e+01 3.41351178e+01 4 -3.72165888e+01 -2.87093227e+00 -4.01500075e+01 | -3.72165888e+01 -2.87093227e+00 -4.01500075e+01 5 3.27380442e+01 -1.89354874e+01 -3.00557779e+01 | 3.27380442e+01 -1.89354874e+01 -3.00557779e+01 6 2.35964628e+01 8.52698623e+00 3.60706676e+01 | 2.35964628e+01 8.52698623e+00 3.60706676e+01 7 -1.91179182e+01 1.32794335e+01 3.41351178e+01 | -1.91179182e+01 1.32794335e+01 3.41351178e+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)) = 94.07895186206369 2^p V(r_1,...,r_N) = 94.07895186206366 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.11081535e+01 -4.00355374e+01 -1.32098453e+01 | -5.11081535e+01 -4.00355374e+01 -1.32098453e+01 1 2.37103233e+01 5.19729105e+01 -7.31806187e-01 | 2.37103233e+01 5.19729105e+01 -7.31806187e-01 2 7.64976160e+01 -4.90964865e+01 -5.94814487e+00 | 7.64976160e+01 -4.90964865e+01 -5.94814487e+00 3 -4.90997858e+01 3.71591134e+01 1.98897963e+01 | -4.90997858e+01 3.71591134e+01 1.98897963e+01 4 -5.11081535e+01 -4.00355374e+01 -1.32098453e+01 | -5.11081535e+01 -4.00355374e+01 -1.32098453e+01 5 2.37103233e+01 5.19729105e+01 -7.31806187e-01 | 2.37103233e+01 5.19729105e+01 -7.31806187e-01 6 7.64976160e+01 -4.90964865e+01 -5.94814487e+00 | 7.64976160e+01 -4.90964865e+01 -5.94814487e+00 7 -4.90997858e+01 3.71591134e+01 1.98897963e+01 | -4.90997858e+01 3.71591134e+01 1.98897963e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TTT (Configuration in file "config-CSi-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)) = 24.116130336371597 2^p V(r_1,...,r_N) = 24.116130336371366 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.70576013e+01 9.95943886e+00 1.47729473e+01 | 1.70576013e+01 9.95943886e+00 1.47729473e+01 1 -1.08481193e+01 -9.49146878e+00 -4.52570457e+00 | -1.08481193e+01 -9.49146878e+00 -4.52570457e+00 2 -6.12838990e+00 2.94614993e+00 -6.75427188e+00 | -6.12838990e+00 2.94614993e+00 -6.75427188e+00 3 -8.10920083e-02 -3.41412001e+00 -3.49297085e+00 | -8.10920083e-02 -3.41412001e+00 -3.49297085e+00 4 1.70576013e+01 9.95943886e+00 1.47729473e+01 | 1.70576013e+01 9.95943886e+00 1.47729473e+01 5 -1.08481193e+01 -9.49146878e+00 -4.52570457e+00 | -1.08481193e+01 -9.49146878e+00 -4.52570457e+00 6 -6.12838990e+00 2.94614993e+00 -6.75427188e+00 | -6.12838990e+00 2.94614993e+00 -6.75427188e+00 7 -8.10920083e-02 -3.41412001e+00 -3.49297085e+00 | -8.10920083e-02 -3.41412001e+00 -3.49297085e+00 8 1.70576013e+01 9.95943886e+00 1.47729473e+01 | 1.70576013e+01 9.95943886e+00 1.47729473e+01 9 -1.08481193e+01 -9.49146878e+00 -4.52570457e+00 | -1.08481193e+01 -9.49146878e+00 -4.52570457e+00 10 -6.12838990e+00 2.94614993e+00 -6.75427188e+00 | -6.12838990e+00 2.94614993e+00 -6.75427188e+00 11 -8.10920083e-02 -3.41412001e+00 -3.49297085e+00 | -8.10920083e-02 -3.41412001e+00 -3.49297085e+00 12 1.70576013e+01 9.95943886e+00 1.47729473e+01 | 1.70576013e+01 9.95943886e+00 1.47729473e+01 13 -1.08481193e+01 -9.49146878e+00 -4.52570457e+00 | -1.08481193e+01 -9.49146878e+00 -4.52570457e+00 14 -6.12838990e+00 2.94614993e+00 -6.75427188e+00 | -6.12838990e+00 2.94614993e+00 -6.75427188e+00 15 -8.10920083e-02 -3.41412001e+00 -3.49297085e+00 | -8.10920083e-02 -3.41412001e+00 -3.49297085e+00 16 1.70576013e+01 9.95943886e+00 1.47729473e+01 | 1.70576013e+01 9.95943886e+00 1.47729473e+01 17 -1.08481193e+01 -9.49146878e+00 -4.52570457e+00 | -1.08481193e+01 -9.49146878e+00 -4.52570457e+00 18 -6.12838990e+00 2.94614993e+00 -6.75427188e+00 | -6.12838990e+00 2.94614993e+00 -6.75427188e+00 19 -8.10920083e-02 -3.41412001e+00 -3.49297085e+00 | -8.10920083e-02 -3.41412001e+00 -3.49297085e+00 20 1.70576013e+01 9.95943886e+00 1.47729473e+01 | 1.70576013e+01 9.95943886e+00 1.47729473e+01 21 -1.08481193e+01 -9.49146878e+00 -4.52570457e+00 | -1.08481193e+01 -9.49146878e+00 -4.52570457e+00 22 -6.12838990e+00 2.94614993e+00 -6.75427188e+00 | -6.12838990e+00 2.94614993e+00 -6.75427188e+00 23 -8.10920083e-02 -3.41412001e+00 -3.49297085e+00 | -8.10920083e-02 -3.41412001e+00 -3.49297085e+00 24 1.70576013e+01 9.95943886e+00 1.47729473e+01 | 1.70576013e+01 9.95943886e+00 1.47729473e+01 25 -1.08481193e+01 -9.49146878e+00 -4.52570457e+00 | -1.08481193e+01 -9.49146878e+00 -4.52570457e+00 26 -6.12838990e+00 2.94614993e+00 -6.75427188e+00 | -6.12838990e+00 2.94614993e+00 -6.75427188e+00 27 -8.10920083e-02 -3.41412001e+00 -3.49297085e+00 | -8.10920083e-02 -3.41412001e+00 -3.49297085e+00 28 1.70576013e+01 9.95943886e+00 1.47729473e+01 | 1.70576013e+01 9.95943886e+00 1.47729473e+01 29 -1.08481193e+01 -9.49146878e+00 -4.52570457e+00 | -1.08481193e+01 -9.49146878e+00 -4.52570457e+00 30 -6.12838990e+00 2.94614993e+00 -6.75427188e+00 | -6.12838990e+00 2.94614993e+00 -6.75427188e+00 31 -8.10920083e-02 -3.41412001e+00 -3.49297085e+00 | -8.10920083e-02 -3.41412001e+00 -3.49297085e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TTF (Configuration in file "config-CSi-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)) = -38.557465249040455 2^p V(r_1,...,r_N) = -38.55746524904044 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.24717027e+00 5.28212842e+00 -1.50870192e+01 | -4.24717027e+00 5.28212842e+00 -1.50870192e+01 1 -1.47776847e+00 2.03788210e+00 -1.24847074e+01 | -1.47776847e+00 2.03788210e+00 -1.24847074e+01 2 8.87978537e+00 1.91139310e+00 2.01064024e+01 | 8.87978537e+00 1.91139310e+00 2.01064024e+01 3 -3.15484664e+00 -9.23140362e+00 7.46532417e+00 | -3.15484664e+00 -9.23140362e+00 7.46532417e+00 4 -4.24717027e+00 5.28212842e+00 -1.50870192e+01 | -4.24717027e+00 5.28212842e+00 -1.50870192e+01 5 -1.47776847e+00 2.03788210e+00 -1.24847074e+01 | -1.47776847e+00 2.03788210e+00 -1.24847074e+01 6 8.87978537e+00 1.91139310e+00 2.01064024e+01 | 8.87978537e+00 1.91139310e+00 2.01064024e+01 7 -3.15484664e+00 -9.23140362e+00 7.46532417e+00 | -3.15484664e+00 -9.23140362e+00 7.46532417e+00 8 -4.24717027e+00 5.28212842e+00 -1.50870192e+01 | -4.24717027e+00 5.28212842e+00 -1.50870192e+01 9 -1.47776847e+00 2.03788210e+00 -1.24847074e+01 | -1.47776847e+00 2.03788210e+00 -1.24847074e+01 10 8.87978537e+00 1.91139310e+00 2.01064024e+01 | 8.87978537e+00 1.91139310e+00 2.01064024e+01 11 -3.15484664e+00 -9.23140362e+00 7.46532417e+00 | -3.15484664e+00 -9.23140362e+00 7.46532417e+00 12 -4.24717027e+00 5.28212842e+00 -1.50870192e+01 | -4.24717027e+00 5.28212842e+00 -1.50870192e+01 13 -1.47776847e+00 2.03788210e+00 -1.24847074e+01 | -1.47776847e+00 2.03788210e+00 -1.24847074e+01 14 8.87978537e+00 1.91139310e+00 2.01064024e+01 | 8.87978537e+00 1.91139310e+00 2.01064024e+01 15 -3.15484664e+00 -9.23140362e+00 7.46532417e+00 | -3.15484664e+00 -9.23140362e+00 7.46532417e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TFT (Configuration in file "config-CSi-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)) = -7.914113618446957 2^p V(r_1,...,r_N) = -7.9141136184468905 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.39265103e+00 -1.14093043e+01 -9.31781603e+00 | -4.39265103e+00 -1.14093043e+01 -9.31781603e+00 1 -1.27339342e+00 1.30262500e+01 -4.82561799e+00 | -1.27339342e+00 1.30262500e+01 -4.82561799e+00 2 -1.14643666e+00 -8.86123874e+00 1.26577762e+01 | -1.14643666e+00 -8.86123874e+00 1.26577762e+01 3 6.81248111e+00 7.24429308e+00 1.48565779e+00 | 6.81248111e+00 7.24429308e+00 1.48565779e+00 4 -4.39265103e+00 -1.14093043e+01 -9.31781603e+00 | -4.39265103e+00 -1.14093043e+01 -9.31781603e+00 5 -1.27339342e+00 1.30262500e+01 -4.82561799e+00 | -1.27339342e+00 1.30262500e+01 -4.82561799e+00 6 -1.14643666e+00 -8.86123874e+00 1.26577762e+01 | -1.14643666e+00 -8.86123874e+00 1.26577762e+01 7 6.81248111e+00 7.24429308e+00 1.48565779e+00 | 6.81248111e+00 7.24429308e+00 1.48565779e+00 8 -4.39265103e+00 -1.14093043e+01 -9.31781603e+00 | -4.39265103e+00 -1.14093043e+01 -9.31781603e+00 9 -1.27339342e+00 1.30262500e+01 -4.82561799e+00 | -1.27339342e+00 1.30262500e+01 -4.82561799e+00 10 -1.14643666e+00 -8.86123874e+00 1.26577762e+01 | -1.14643666e+00 -8.86123874e+00 1.26577762e+01 11 6.81248111e+00 7.24429308e+00 1.48565779e+00 | 6.81248111e+00 7.24429308e+00 1.48565779e+00 12 -4.39265103e+00 -1.14093043e+01 -9.31781603e+00 | -4.39265103e+00 -1.14093043e+01 -9.31781603e+00 13 -1.27339342e+00 1.30262500e+01 -4.82561799e+00 | -1.27339342e+00 1.30262500e+01 -4.82561799e+00 14 -1.14643666e+00 -8.86123874e+00 1.26577762e+01 | -1.14643666e+00 -8.86123874e+00 1.26577762e+01 15 6.81248111e+00 7.24429308e+00 1.48565779e+00 | 6.81248111e+00 7.24429308e+00 1.48565779e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TFF (Configuration in file "config-CSi-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -13.546725901901207 2^p V(r_1,...,r_N) = -13.546725901901173 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.75494511e+01 -9.35563513e-01 -2.14018471e+01 | 1.75494511e+01 -9.35563513e-01 -2.14018471e+01 1 -9.06511851e+00 3.39598611e+00 -3.50929259e+00 | -9.06511851e+00 3.39598611e+00 -3.50929259e+00 2 -1.36352649e+01 -1.15052011e+00 2.11852403e+01 | -1.36352649e+01 -1.15052011e+00 2.11852403e+01 3 5.15093234e+00 -1.30990249e+00 3.72589938e+00 | 5.15093234e+00 -1.30990249e+00 3.72589938e+00 4 1.75494511e+01 -9.35563513e-01 -2.14018471e+01 | 1.75494511e+01 -9.35563513e-01 -2.14018471e+01 5 -9.06511851e+00 3.39598611e+00 -3.50929259e+00 | -9.06511851e+00 3.39598611e+00 -3.50929259e+00 6 -1.36352649e+01 -1.15052011e+00 2.11852403e+01 | -1.36352649e+01 -1.15052011e+00 2.11852403e+01 7 5.15093234e+00 -1.30990249e+00 3.72589938e+00 | 5.15093234e+00 -1.30990249e+00 3.72589938e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = FTT (Configuration in file "config-CSi-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.7717918905064067 2^p V(r_1,...,r_N) = -2.7717918905063286 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.68648265e+01 4.38464654e+00 7.87793086e+00 | -1.68648265e+01 4.38464654e+00 7.87793086e+00 1 3.02767386e+01 -1.31072668e+01 2.01044544e+01 | 3.02767386e+01 -1.31072668e+01 2.01044544e+01 2 3.22167486e+00 1.41744444e+01 -1.06949494e+01 | 3.22167486e+00 1.41744444e+01 -1.06949494e+01 3 -1.66335870e+01 -5.45182408e+00 -1.72874359e+01 | -1.66335870e+01 -5.45182408e+00 -1.72874359e+01 4 -1.68648265e+01 4.38464654e+00 7.87793086e+00 | -1.68648265e+01 4.38464654e+00 7.87793086e+00 5 3.02767386e+01 -1.31072668e+01 2.01044544e+01 | 3.02767386e+01 -1.31072668e+01 2.01044544e+01 6 3.22167486e+00 1.41744444e+01 -1.06949494e+01 | 3.22167486e+00 1.41744444e+01 -1.06949494e+01 7 -1.66335870e+01 -5.45182408e+00 -1.72874359e+01 | -1.66335870e+01 -5.45182408e+00 -1.72874359e+01 8 -1.68648265e+01 4.38464654e+00 7.87793086e+00 | -1.68648265e+01 4.38464654e+00 7.87793086e+00 9 3.02767386e+01 -1.31072668e+01 2.01044544e+01 | 3.02767386e+01 -1.31072668e+01 2.01044544e+01 10 3.22167486e+00 1.41744444e+01 -1.06949494e+01 | 3.22167486e+00 1.41744444e+01 -1.06949494e+01 11 -1.66335870e+01 -5.45182408e+00 -1.72874359e+01 | -1.66335870e+01 -5.45182408e+00 -1.72874359e+01 12 -1.68648265e+01 4.38464654e+00 7.87793086e+00 | -1.68648265e+01 4.38464654e+00 7.87793086e+00 13 3.02767386e+01 -1.31072668e+01 2.01044544e+01 | 3.02767386e+01 -1.31072668e+01 2.01044544e+01 14 3.22167486e+00 1.41744444e+01 -1.06949494e+01 | 3.22167486e+00 1.41744444e+01 -1.06949494e+01 15 -1.66335870e+01 -5.45182408e+00 -1.72874359e+01 | -1.66335870e+01 -5.45182408e+00 -1.72874359e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = FTF (Configuration in file "config-CSi-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)) = -4.270232810991343 2^p V(r_1,...,r_N) = -4.27023281099134 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.00914436e+01 -1.13301134e+01 -1.86246966e+01 | -1.00914436e+01 -1.13301134e+01 -1.86246966e+01 1 1.53099592e+01 6.63289408e+00 -7.10244082e+00 | 1.53099592e+01 6.63289408e+00 -7.10244082e+00 2 7.65784045e+00 6.69681937e+00 3.12393521e+00 | 7.65784045e+00 6.69681937e+00 3.12393521e+00 3 -1.28763560e+01 -1.99960003e+00 2.26032022e+01 | -1.28763560e+01 -1.99960003e+00 2.26032022e+01 4 -1.00914436e+01 -1.13301134e+01 -1.86246966e+01 | -1.00914436e+01 -1.13301134e+01 -1.86246966e+01 5 1.53099592e+01 6.63289408e+00 -7.10244082e+00 | 1.53099592e+01 6.63289408e+00 -7.10244082e+00 6 7.65784045e+00 6.69681937e+00 3.12393521e+00 | 7.65784045e+00 6.69681937e+00 3.12393521e+00 7 -1.28763560e+01 -1.99960003e+00 2.26032022e+01 | -1.28763560e+01 -1.99960003e+00 2.26032022e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = FFT (Configuration in file "config-CSi-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)) = -5.496377880171487 2^p V(r_1,...,r_N) = -5.496377880171485 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.54168960e+00 -6.46218828e+00 -6.07445206e+00 | -5.54168960e+00 -6.46218828e+00 -6.07445206e+00 1 7.85496228e+00 5.85869432e+00 -9.39234874e+00 | 7.85496228e+00 5.85869432e+00 -9.39234874e+00 2 2.45918223e+01 -2.50823317e+01 7.23761934e+00 | 2.45918223e+01 -2.50823317e+01 7.23761934e+00 3 -2.69050950e+01 2.56858256e+01 8.22918145e+00 | -2.69050950e+01 2.56858256e+01 8.22918145e+00 4 -5.54168960e+00 -6.46218828e+00 -6.07445206e+00 | -5.54168960e+00 -6.46218828e+00 -6.07445206e+00 5 7.85496228e+00 5.85869432e+00 -9.39234874e+00 | 7.85496228e+00 5.85869432e+00 -9.39234874e+00 6 2.45918223e+01 -2.50823317e+01 7.23761934e+00 | 2.45918223e+01 -2.50823317e+01 7.23761934e+00 7 -2.69050950e+01 2.56858256e+01 8.22918145e+00 | -2.69050950e+01 2.56858256e+01 8.22918145e+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.