!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Tersoff_LAMMPS_Albe_Nordlund_Nord_Kuronen_GaAs__MO_799020228312_001 Supported species : As Ga random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = As, PBC = TTT (Configuration in file "config-As-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)) = 2451.90255543 2^p V(r_1,...,r_N) = 2451.90255543 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 -1.61057753e+02 -3.01971779e+02 -3.16779273e+02 | -1.61057753e+02 -3.01971779e+02 -3.16779273e+02 1 1.63243357e+02 7.47714453e+01 -1.22317387e+02 | 1.63243357e+02 7.47714453e+01 -1.22317387e+02 2 1.52822446e+02 -1.70837022e+02 2.08970708e+02 | 1.52822446e+02 -1.70837022e+02 2.08970708e+02 3 -1.55008049e+02 3.98037355e+02 2.30125952e+02 | -1.55008049e+02 3.98037355e+02 2.30125952e+02 4 -1.61057753e+02 -3.01971779e+02 -3.16779273e+02 | -1.61057753e+02 -3.01971779e+02 -3.16779273e+02 5 1.63243357e+02 7.47714453e+01 -1.22317387e+02 | 1.63243357e+02 7.47714453e+01 -1.22317387e+02 6 1.52822446e+02 -1.70837022e+02 2.08970708e+02 | 1.52822446e+02 -1.70837022e+02 2.08970708e+02 7 -1.55008049e+02 3.98037355e+02 2.30125952e+02 | -1.55008049e+02 3.98037355e+02 2.30125952e+02 8 -1.61057753e+02 -3.01971779e+02 -3.16779273e+02 | -1.61057753e+02 -3.01971779e+02 -3.16779273e+02 9 1.63243357e+02 7.47714453e+01 -1.22317387e+02 | 1.63243357e+02 7.47714453e+01 -1.22317387e+02 10 1.52822446e+02 -1.70837022e+02 2.08970708e+02 | 1.52822446e+02 -1.70837022e+02 2.08970708e+02 11 -1.55008049e+02 3.98037355e+02 2.30125952e+02 | -1.55008049e+02 3.98037355e+02 2.30125952e+02 12 -1.61057753e+02 -3.01971779e+02 -3.16779273e+02 | -1.61057753e+02 -3.01971779e+02 -3.16779273e+02 13 1.63243357e+02 7.47714453e+01 -1.22317387e+02 | 1.63243357e+02 7.47714453e+01 -1.22317387e+02 14 1.52822446e+02 -1.70837022e+02 2.08970708e+02 | 1.52822446e+02 -1.70837022e+02 2.08970708e+02 15 -1.55008049e+02 3.98037355e+02 2.30125952e+02 | -1.55008049e+02 3.98037355e+02 2.30125952e+02 16 -1.61057753e+02 -3.01971779e+02 -3.16779273e+02 | -1.61057753e+02 -3.01971779e+02 -3.16779273e+02 17 1.63243357e+02 7.47714453e+01 -1.22317387e+02 | 1.63243357e+02 7.47714453e+01 -1.22317387e+02 18 1.52822446e+02 -1.70837022e+02 2.08970708e+02 | 1.52822446e+02 -1.70837022e+02 2.08970708e+02 19 -1.55008049e+02 3.98037355e+02 2.30125952e+02 | -1.55008049e+02 3.98037355e+02 2.30125952e+02 20 -1.61057753e+02 -3.01971779e+02 -3.16779273e+02 | -1.61057753e+02 -3.01971779e+02 -3.16779273e+02 21 1.63243357e+02 7.47714453e+01 -1.22317387e+02 | 1.63243357e+02 7.47714453e+01 -1.22317387e+02 22 1.52822446e+02 -1.70837022e+02 2.08970708e+02 | 1.52822446e+02 -1.70837022e+02 2.08970708e+02 23 -1.55008049e+02 3.98037355e+02 2.30125952e+02 | -1.55008049e+02 3.98037355e+02 2.30125952e+02 24 -1.61057753e+02 -3.01971779e+02 -3.16779273e+02 | -1.61057753e+02 -3.01971779e+02 -3.16779273e+02 25 1.63243357e+02 7.47714453e+01 -1.22317387e+02 | 1.63243357e+02 7.47714453e+01 -1.22317387e+02 26 1.52822446e+02 -1.70837022e+02 2.08970708e+02 | 1.52822446e+02 -1.70837022e+02 2.08970708e+02 27 -1.55008049e+02 3.98037355e+02 2.30125952e+02 | -1.55008049e+02 3.98037355e+02 2.30125952e+02 28 -1.61057753e+02 -3.01971779e+02 -3.16779273e+02 | -1.61057753e+02 -3.01971779e+02 -3.16779273e+02 29 1.63243357e+02 7.47714453e+01 -1.22317387e+02 | 1.63243357e+02 7.47714453e+01 -1.22317387e+02 30 1.52822446e+02 -1.70837022e+02 2.08970708e+02 | 1.52822446e+02 -1.70837022e+02 2.08970708e+02 31 -1.55008049e+02 3.98037355e+02 2.30125952e+02 | -1.55008049e+02 3.98037355e+02 2.30125952e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = As, PBC = TTF (Configuration in file "config-As-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)) = 59.8487467226 2^p V(r_1,...,r_N) = 59.8487467226 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 3.25917896e+00 -6.14428567e+00 -1.60629825e+01 | 3.25917896e+00 -6.14428567e+00 -1.60629825e+01 1 -5.27301644e+00 1.09306180e+01 -1.83065351e+01 | -5.27301644e+00 1.09306180e+01 -1.83065351e+01 2 1.46901679e+01 -2.62815206e+00 1.82054944e+01 | 1.46901679e+01 -2.62815206e+00 1.82054944e+01 3 -1.26763304e+01 -2.15818027e+00 1.61640232e+01 | -1.26763304e+01 -2.15818027e+00 1.61640232e+01 4 3.25917896e+00 -6.14428567e+00 -1.60629825e+01 | 3.25917896e+00 -6.14428567e+00 -1.60629825e+01 5 -5.27301644e+00 1.09306180e+01 -1.83065351e+01 | -5.27301644e+00 1.09306180e+01 -1.83065351e+01 6 1.46901679e+01 -2.62815206e+00 1.82054944e+01 | 1.46901679e+01 -2.62815206e+00 1.82054944e+01 7 -1.26763304e+01 -2.15818027e+00 1.61640232e+01 | -1.26763304e+01 -2.15818027e+00 1.61640232e+01 8 3.25917896e+00 -6.14428567e+00 -1.60629825e+01 | 3.25917896e+00 -6.14428567e+00 -1.60629825e+01 9 -5.27301644e+00 1.09306180e+01 -1.83065351e+01 | -5.27301644e+00 1.09306180e+01 -1.83065351e+01 10 1.46901679e+01 -2.62815206e+00 1.82054944e+01 | 1.46901679e+01 -2.62815206e+00 1.82054944e+01 11 -1.26763304e+01 -2.15818027e+00 1.61640232e+01 | -1.26763304e+01 -2.15818027e+00 1.61640232e+01 12 3.25917896e+00 -6.14428567e+00 -1.60629825e+01 | 3.25917896e+00 -6.14428567e+00 -1.60629825e+01 13 -5.27301644e+00 1.09306180e+01 -1.83065351e+01 | -5.27301644e+00 1.09306180e+01 -1.83065351e+01 14 1.46901679e+01 -2.62815206e+00 1.82054944e+01 | 1.46901679e+01 -2.62815206e+00 1.82054944e+01 15 -1.26763304e+01 -2.15818027e+00 1.61640232e+01 | -1.26763304e+01 -2.15818027e+00 1.61640232e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = As, PBC = TFT (Configuration in file "config-As-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)) = 108.662482713 2^p V(r_1,...,r_N) = 108.662482713 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 -6.93359961e+00 -2.60534962e+01 -1.14314610e+01 | -6.93359961e+00 -2.60534962e+01 -1.14314610e+01 1 -1.20411568e+01 3.06375238e+01 -2.19689955e+01 | -1.20411568e+01 3.06375238e+01 -2.19689955e+01 2 5.75123288e+00 -2.97769908e+01 1.23014693e+01 | 5.75123288e+00 -2.97769908e+01 1.23014693e+01 3 1.32235236e+01 2.51929633e+01 2.10989872e+01 | 1.32235236e+01 2.51929633e+01 2.10989872e+01 4 -6.93359961e+00 -2.60534962e+01 -1.14314610e+01 | -6.93359961e+00 -2.60534962e+01 -1.14314610e+01 5 -1.20411568e+01 3.06375238e+01 -2.19689955e+01 | -1.20411568e+01 3.06375238e+01 -2.19689955e+01 6 5.75123288e+00 -2.97769908e+01 1.23014693e+01 | 5.75123288e+00 -2.97769908e+01 1.23014693e+01 7 1.32235236e+01 2.51929633e+01 2.10989872e+01 | 1.32235236e+01 2.51929633e+01 2.10989872e+01 8 -6.93359961e+00 -2.60534962e+01 -1.14314610e+01 | -6.93359961e+00 -2.60534962e+01 -1.14314610e+01 9 -1.20411568e+01 3.06375238e+01 -2.19689955e+01 | -1.20411568e+01 3.06375238e+01 -2.19689955e+01 10 5.75123288e+00 -2.97769908e+01 1.23014693e+01 | 5.75123288e+00 -2.97769908e+01 1.23014693e+01 11 1.32235236e+01 2.51929633e+01 2.10989872e+01 | 1.32235236e+01 2.51929633e+01 2.10989872e+01 12 -6.93359961e+00 -2.60534962e+01 -1.14314610e+01 | -6.93359961e+00 -2.60534962e+01 -1.14314610e+01 13 -1.20411568e+01 3.06375238e+01 -2.19689955e+01 | -1.20411568e+01 3.06375238e+01 -2.19689955e+01 14 5.75123288e+00 -2.97769908e+01 1.23014693e+01 | 5.75123288e+00 -2.97769908e+01 1.23014693e+01 15 1.32235236e+01 2.51929633e+01 2.10989872e+01 | 1.32235236e+01 2.51929633e+01 2.10989872e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = As, PBC = TFF (Configuration in file "config-As-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)) = 0.452774928331 2^p V(r_1,...,r_N) = 0.452774928331 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 -4.60308112e+00 -1.20257490e+01 -9.65546969e+00 | -4.60308112e+00 -1.20257490e+01 -9.65546969e+00 1 2.77138454e+00 1.20116502e+01 -1.09027293e+01 | 2.77138454e+00 1.20116502e+01 -1.09027293e+01 2 -2.44045698e+00 -1.23168293e+01 1.05926241e+01 | -2.44045698e+00 -1.23168293e+01 1.05926241e+01 3 4.27215355e+00 1.23309281e+01 9.96557485e+00 | 4.27215355e+00 1.23309281e+01 9.96557485e+00 4 -4.60308112e+00 -1.20257490e+01 -9.65546969e+00 | -4.60308112e+00 -1.20257490e+01 -9.65546969e+00 5 2.77138454e+00 1.20116502e+01 -1.09027293e+01 | 2.77138454e+00 1.20116502e+01 -1.09027293e+01 6 -2.44045698e+00 -1.23168293e+01 1.05926241e+01 | -2.44045698e+00 -1.23168293e+01 1.05926241e+01 7 4.27215355e+00 1.23309281e+01 9.96557485e+00 | 4.27215355e+00 1.23309281e+01 9.96557485e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = As, PBC = FTT (Configuration in file "config-As-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)) = 62.6484006964 2^p V(r_1,...,r_N) = 62.6484006964 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 -1.89932338e+01 1.26563030e+00 9.25987778e+00 | -1.89932338e+01 1.26563030e+00 9.25987778e+00 1 1.89008564e+01 -8.53811381e-01 -7.54433637e+00 | 1.89008564e+01 -8.53811381e-01 -7.54433637e+00 2 2.18291123e+01 -2.55756471e+00 3.93739031e+00 | 2.18291123e+01 -2.55756471e+00 3.93739031e+00 3 -2.17367349e+01 2.14574580e+00 -5.65293172e+00 | -2.17367349e+01 2.14574580e+00 -5.65293172e+00 4 -1.89932338e+01 1.26563030e+00 9.25987778e+00 | -1.89932338e+01 1.26563030e+00 9.25987778e+00 5 1.89008564e+01 -8.53811381e-01 -7.54433637e+00 | 1.89008564e+01 -8.53811381e-01 -7.54433637e+00 6 2.18291123e+01 -2.55756471e+00 3.93739031e+00 | 2.18291123e+01 -2.55756471e+00 3.93739031e+00 7 -2.17367349e+01 2.14574580e+00 -5.65293172e+00 | -2.17367349e+01 2.14574580e+00 -5.65293172e+00 8 -1.89932338e+01 1.26563030e+00 9.25987778e+00 | -1.89932338e+01 1.26563030e+00 9.25987778e+00 9 1.89008564e+01 -8.53811381e-01 -7.54433637e+00 | 1.89008564e+01 -8.53811381e-01 -7.54433637e+00 10 2.18291123e+01 -2.55756471e+00 3.93739031e+00 | 2.18291123e+01 -2.55756471e+00 3.93739031e+00 11 -2.17367349e+01 2.14574580e+00 -5.65293172e+00 | -2.17367349e+01 2.14574580e+00 -5.65293172e+00 12 -1.89932338e+01 1.26563030e+00 9.25987778e+00 | -1.89932338e+01 1.26563030e+00 9.25987778e+00 13 1.89008564e+01 -8.53811381e-01 -7.54433637e+00 | 1.89008564e+01 -8.53811381e-01 -7.54433637e+00 14 2.18291123e+01 -2.55756471e+00 3.93739031e+00 | 2.18291123e+01 -2.55756471e+00 3.93739031e+00 15 -2.17367349e+01 2.14574580e+00 -5.65293172e+00 | -2.17367349e+01 2.14574580e+00 -5.65293172e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = As, PBC = FTF (Configuration in file "config-As-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)) = 12.6531633888 2^p V(r_1,...,r_N) = 12.6531633888 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 -1.42063019e+01 1.04848042e+00 -1.29961419e+01 | -1.42063019e+01 1.04848042e+00 -1.29961419e+01 1 1.46374903e+01 -3.57577279e+00 -1.36489390e+01 | 1.46374903e+01 -3.57577279e+00 -1.36489390e+01 2 2.48994714e+01 -1.24906217e+01 1.24429155e+01 | 2.48994714e+01 -1.24906217e+01 1.24429155e+01 3 -2.53306598e+01 1.50179140e+01 1.42021654e+01 | -2.53306598e+01 1.50179140e+01 1.42021654e+01 4 -1.42063019e+01 1.04848042e+00 -1.29961419e+01 | -1.42063019e+01 1.04848042e+00 -1.29961419e+01 5 1.46374903e+01 -3.57577279e+00 -1.36489390e+01 | 1.46374903e+01 -3.57577279e+00 -1.36489390e+01 6 2.48994714e+01 -1.24906217e+01 1.24429155e+01 | 2.48994714e+01 -1.24906217e+01 1.24429155e+01 7 -2.53306598e+01 1.50179140e+01 1.42021654e+01 | -2.53306598e+01 1.50179140e+01 1.42021654e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = As, PBC = FFT (Configuration in file "config-As-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)) = -9.42880425622 2^p V(r_1,...,r_N) = -9.42880425622 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.83716840e+00 -7.11471279e+00 -4.14672988e+00 | -7.83716840e+00 -7.11471279e+00 -4.14672988e+00 1 5.73541704e+00 7.18176354e+00 -1.61636758e+00 | 5.73541704e+00 7.18176354e+00 -1.61636758e+00 2 7.93262100e+00 -5.47169936e+00 3.57945811e+00 | 7.93262100e+00 -5.47169936e+00 3.57945811e+00 3 -5.83086964e+00 5.40464861e+00 2.18363936e+00 | -5.83086964e+00 5.40464861e+00 2.18363936e+00 4 -7.83716840e+00 -7.11471279e+00 -4.14672988e+00 | -7.83716840e+00 -7.11471279e+00 -4.14672988e+00 5 5.73541704e+00 7.18176354e+00 -1.61636758e+00 | 5.73541704e+00 7.18176354e+00 -1.61636758e+00 6 7.93262100e+00 -5.47169936e+00 3.57945811e+00 | 7.93262100e+00 -5.47169936e+00 3.57945811e+00 7 -5.83086964e+00 5.40464861e+00 2.18363936e+00 | -5.83086964e+00 5.40464861e+00 2.18363936e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = TTT (Configuration in file "config-Ga-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)) = 530.256670862 2^p V(r_1,...,r_N) = 530.256670862 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 -4.58680686e+01 -2.41214395e+01 -2.51754963e+01 | -4.58680686e+01 -2.41214395e+01 -2.51754963e+01 1 2.11955036e+01 2.82990430e+01 -2.87596974e+01 | 2.11955036e+01 2.82990430e+01 -2.87596974e+01 2 4.74234184e+01 -2.75221611e+01 4.25445749e+01 | 4.74234184e+01 -2.75221611e+01 4.25445749e+01 3 -2.27508534e+01 2.33445576e+01 1.13906187e+01 | -2.27508534e+01 2.33445576e+01 1.13906187e+01 4 -4.58680686e+01 -2.41214395e+01 -2.51754963e+01 | -4.58680686e+01 -2.41214395e+01 -2.51754963e+01 5 2.11955036e+01 2.82990430e+01 -2.87596974e+01 | 2.11955036e+01 2.82990430e+01 -2.87596974e+01 6 4.74234184e+01 -2.75221611e+01 4.25445749e+01 | 4.74234184e+01 -2.75221611e+01 4.25445749e+01 7 -2.27508534e+01 2.33445576e+01 1.13906187e+01 | -2.27508534e+01 2.33445576e+01 1.13906187e+01 8 -4.58680686e+01 -2.41214395e+01 -2.51754963e+01 | -4.58680686e+01 -2.41214395e+01 -2.51754963e+01 9 2.11955036e+01 2.82990430e+01 -2.87596974e+01 | 2.11955036e+01 2.82990430e+01 -2.87596974e+01 10 4.74234184e+01 -2.75221611e+01 4.25445749e+01 | 4.74234184e+01 -2.75221611e+01 4.25445749e+01 11 -2.27508534e+01 2.33445576e+01 1.13906187e+01 | -2.27508534e+01 2.33445576e+01 1.13906187e+01 12 -4.58680686e+01 -2.41214395e+01 -2.51754963e+01 | -4.58680686e+01 -2.41214395e+01 -2.51754963e+01 13 2.11955036e+01 2.82990430e+01 -2.87596974e+01 | 2.11955036e+01 2.82990430e+01 -2.87596974e+01 14 4.74234184e+01 -2.75221611e+01 4.25445749e+01 | 4.74234184e+01 -2.75221611e+01 4.25445749e+01 15 -2.27508534e+01 2.33445576e+01 1.13906187e+01 | -2.27508534e+01 2.33445576e+01 1.13906187e+01 16 -4.58680686e+01 -2.41214395e+01 -2.51754963e+01 | -4.58680686e+01 -2.41214395e+01 -2.51754963e+01 17 2.11955036e+01 2.82990430e+01 -2.87596974e+01 | 2.11955036e+01 2.82990430e+01 -2.87596974e+01 18 4.74234184e+01 -2.75221611e+01 4.25445749e+01 | 4.74234184e+01 -2.75221611e+01 4.25445749e+01 19 -2.27508534e+01 2.33445576e+01 1.13906187e+01 | -2.27508534e+01 2.33445576e+01 1.13906187e+01 20 -4.58680686e+01 -2.41214395e+01 -2.51754963e+01 | -4.58680686e+01 -2.41214395e+01 -2.51754963e+01 21 2.11955036e+01 2.82990430e+01 -2.87596974e+01 | 2.11955036e+01 2.82990430e+01 -2.87596974e+01 22 4.74234184e+01 -2.75221611e+01 4.25445749e+01 | 4.74234184e+01 -2.75221611e+01 4.25445749e+01 23 -2.27508534e+01 2.33445576e+01 1.13906187e+01 | -2.27508534e+01 2.33445576e+01 1.13906187e+01 24 -4.58680686e+01 -2.41214395e+01 -2.51754963e+01 | -4.58680686e+01 -2.41214395e+01 -2.51754963e+01 25 2.11955036e+01 2.82990430e+01 -2.87596974e+01 | 2.11955036e+01 2.82990430e+01 -2.87596974e+01 26 4.74234184e+01 -2.75221611e+01 4.25445749e+01 | 4.74234184e+01 -2.75221611e+01 4.25445749e+01 27 -2.27508534e+01 2.33445576e+01 1.13906187e+01 | -2.27508534e+01 2.33445576e+01 1.13906187e+01 28 -4.58680686e+01 -2.41214395e+01 -2.51754963e+01 | -4.58680686e+01 -2.41214395e+01 -2.51754963e+01 29 2.11955036e+01 2.82990430e+01 -2.87596974e+01 | 2.11955036e+01 2.82990430e+01 -2.87596974e+01 30 4.74234184e+01 -2.75221611e+01 4.25445749e+01 | 4.74234184e+01 -2.75221611e+01 4.25445749e+01 31 -2.27508534e+01 2.33445576e+01 1.13906187e+01 | -2.27508534e+01 2.33445576e+01 1.13906187e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = TTF (Configuration in file "config-Ga-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)) = 33.5205863942 2^p V(r_1,...,r_N) = 33.5205863942 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 -1.44654912e+00 5.65321362e+00 -1.21903987e+01 | -1.44654912e+00 5.65321362e+00 -1.21903987e+01 1 3.52497480e+00 -4.10422053e+00 -9.27679480e+00 | 3.52497480e+00 -4.10422053e+00 -9.27679480e+00 2 -6.34701067e+00 9.80278436e+00 9.49259498e+00 | -6.34701067e+00 9.80278436e+00 9.49259498e+00 3 4.26858499e+00 -1.13517775e+01 1.19745985e+01 | 4.26858499e+00 -1.13517775e+01 1.19745985e+01 4 -1.44654912e+00 5.65321362e+00 -1.21903987e+01 | -1.44654912e+00 5.65321362e+00 -1.21903987e+01 5 3.52497480e+00 -4.10422053e+00 -9.27679480e+00 | 3.52497480e+00 -4.10422053e+00 -9.27679480e+00 6 -6.34701067e+00 9.80278436e+00 9.49259498e+00 | -6.34701067e+00 9.80278436e+00 9.49259498e+00 7 4.26858499e+00 -1.13517775e+01 1.19745985e+01 | 4.26858499e+00 -1.13517775e+01 1.19745985e+01 8 -1.44654912e+00 5.65321362e+00 -1.21903987e+01 | -1.44654912e+00 5.65321362e+00 -1.21903987e+01 9 3.52497480e+00 -4.10422053e+00 -9.27679480e+00 | 3.52497480e+00 -4.10422053e+00 -9.27679480e+00 10 -6.34701067e+00 9.80278436e+00 9.49259498e+00 | -6.34701067e+00 9.80278436e+00 9.49259498e+00 11 4.26858499e+00 -1.13517775e+01 1.19745985e+01 | 4.26858499e+00 -1.13517775e+01 1.19745985e+01 12 -1.44654912e+00 5.65321362e+00 -1.21903987e+01 | -1.44654912e+00 5.65321362e+00 -1.21903987e+01 13 3.52497480e+00 -4.10422053e+00 -9.27679480e+00 | 3.52497480e+00 -4.10422053e+00 -9.27679480e+00 14 -6.34701067e+00 9.80278436e+00 9.49259498e+00 | -6.34701067e+00 9.80278436e+00 9.49259498e+00 15 4.26858499e+00 -1.13517775e+01 1.19745985e+01 | 4.26858499e+00 -1.13517775e+01 1.19745985e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = TFT (Configuration in file "config-Ga-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)) = 21.2300929845 2^p V(r_1,...,r_N) = 21.2300929845 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 3.18106316e+00 -8.77109825e+00 -3.51697819e+00 | 3.18106316e+00 -8.77109825e+00 -3.51697819e+00 1 -4.42440293e+00 9.55371492e+00 -8.20091576e+00 | -4.42440293e+00 9.55371492e+00 -8.20091576e+00 2 -3.98367249e+00 -9.51774082e+00 4.88648653e+00 | -3.98367249e+00 -9.51774082e+00 4.88648653e+00 3 5.22701226e+00 8.73512415e+00 6.83140742e+00 | 5.22701226e+00 8.73512415e+00 6.83140742e+00 4 3.18106316e+00 -8.77109825e+00 -3.51697819e+00 | 3.18106316e+00 -8.77109825e+00 -3.51697819e+00 5 -4.42440293e+00 9.55371492e+00 -8.20091576e+00 | -4.42440293e+00 9.55371492e+00 -8.20091576e+00 6 -3.98367249e+00 -9.51774082e+00 4.88648653e+00 | -3.98367249e+00 -9.51774082e+00 4.88648653e+00 7 5.22701226e+00 8.73512415e+00 6.83140742e+00 | 5.22701226e+00 8.73512415e+00 6.83140742e+00 8 3.18106316e+00 -8.77109825e+00 -3.51697819e+00 | 3.18106316e+00 -8.77109825e+00 -3.51697819e+00 9 -4.42440293e+00 9.55371492e+00 -8.20091576e+00 | -4.42440293e+00 9.55371492e+00 -8.20091576e+00 10 -3.98367249e+00 -9.51774082e+00 4.88648653e+00 | -3.98367249e+00 -9.51774082e+00 4.88648653e+00 11 5.22701226e+00 8.73512415e+00 6.83140742e+00 | 5.22701226e+00 8.73512415e+00 6.83140742e+00 12 3.18106316e+00 -8.77109825e+00 -3.51697819e+00 | 3.18106316e+00 -8.77109825e+00 -3.51697819e+00 13 -4.42440293e+00 9.55371492e+00 -8.20091576e+00 | -4.42440293e+00 9.55371492e+00 -8.20091576e+00 14 -3.98367249e+00 -9.51774082e+00 4.88648653e+00 | -3.98367249e+00 -9.51774082e+00 4.88648653e+00 15 5.22701226e+00 8.73512415e+00 6.83140742e+00 | 5.22701226e+00 8.73512415e+00 6.83140742e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = TFF (Configuration in file "config-Ga-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)) = -10.9910763176 2^p V(r_1,...,r_N) = -10.9910763176 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 -1.75788011e+00 -3.72708566e+00 -2.68065893e+00 | -1.75788011e+00 -3.72708566e+00 -2.68065893e+00 1 -1.09437948e+00 2.50224630e+00 -4.48142394e+00 | -1.09437948e+00 2.50224630e+00 -4.48142394e+00 2 1.02049030e+00 -1.21403459e+00 2.86171985e+00 | 1.02049030e+00 -1.21403459e+00 2.86171985e+00 3 1.83176930e+00 2.43887395e+00 4.30036302e+00 | 1.83176930e+00 2.43887395e+00 4.30036302e+00 4 -1.75788011e+00 -3.72708566e+00 -2.68065893e+00 | -1.75788011e+00 -3.72708566e+00 -2.68065893e+00 5 -1.09437948e+00 2.50224630e+00 -4.48142394e+00 | -1.09437948e+00 2.50224630e+00 -4.48142394e+00 6 1.02049030e+00 -1.21403459e+00 2.86171985e+00 | 1.02049030e+00 -1.21403459e+00 2.86171985e+00 7 1.83176930e+00 2.43887395e+00 4.30036302e+00 | 1.83176930e+00 2.43887395e+00 4.30036302e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = FTT (Configuration in file "config-Ga-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9.7794298766 2^p V(r_1,...,r_N) = 9.7794298766 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 -5.73051776e+00 8.31490624e+00 1.96745639e+00 | -5.73051776e+00 8.31490624e+00 1.96745639e+00 1 6.73693278e+00 -5.17467103e+00 -3.21578936e+00 | 6.73693278e+00 -5.17467103e+00 -3.21578936e+00 2 6.74736537e+00 3.64432991e+00 2.51840075e+00 | 6.74736537e+00 3.64432991e+00 2.51840075e+00 3 -7.75378040e+00 -6.78456511e+00 -1.27006778e+00 | -7.75378040e+00 -6.78456511e+00 -1.27006778e+00 4 -5.73051776e+00 8.31490624e+00 1.96745639e+00 | -5.73051776e+00 8.31490624e+00 1.96745639e+00 5 6.73693278e+00 -5.17467103e+00 -3.21578936e+00 | 6.73693278e+00 -5.17467103e+00 -3.21578936e+00 6 6.74736537e+00 3.64432991e+00 2.51840075e+00 | 6.74736537e+00 3.64432991e+00 2.51840075e+00 7 -7.75378040e+00 -6.78456511e+00 -1.27006778e+00 | -7.75378040e+00 -6.78456511e+00 -1.27006778e+00 8 -5.73051776e+00 8.31490624e+00 1.96745639e+00 | -5.73051776e+00 8.31490624e+00 1.96745639e+00 9 6.73693278e+00 -5.17467103e+00 -3.21578936e+00 | 6.73693278e+00 -5.17467103e+00 -3.21578936e+00 10 6.74736537e+00 3.64432991e+00 2.51840075e+00 | 6.74736537e+00 3.64432991e+00 2.51840075e+00 11 -7.75378040e+00 -6.78456511e+00 -1.27006778e+00 | -7.75378040e+00 -6.78456511e+00 -1.27006778e+00 12 -5.73051776e+00 8.31490624e+00 1.96745639e+00 | -5.73051776e+00 8.31490624e+00 1.96745639e+00 13 6.73693278e+00 -5.17467103e+00 -3.21578936e+00 | 6.73693278e+00 -5.17467103e+00 -3.21578936e+00 14 6.74736537e+00 3.64432991e+00 2.51840075e+00 | 6.74736537e+00 3.64432991e+00 2.51840075e+00 15 -7.75378040e+00 -6.78456511e+00 -1.27006778e+00 | -7.75378040e+00 -6.78456511e+00 -1.27006778e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = FTF (Configuration in file "config-Ga-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6.45999327955 2^p V(r_1,...,r_N) = 6.45999327955 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 -8.20128771e+00 -2.77256273e+00 -9.43718569e+00 | -8.20128771e+00 -2.77256273e+00 -9.43718569e+00 1 1.16490312e+01 4.98635361e+00 -8.41104776e+00 | 1.16490312e+01 4.98635361e+00 -8.41104776e+00 2 6.60151521e+00 -3.00074754e+00 1.04591901e+01 | 6.60151521e+00 -3.00074754e+00 1.04591901e+01 3 -1.00492587e+01 7.86956662e-01 7.38904333e+00 | -1.00492587e+01 7.86956662e-01 7.38904333e+00 4 -8.20128771e+00 -2.77256273e+00 -9.43718569e+00 | -8.20128771e+00 -2.77256273e+00 -9.43718569e+00 5 1.16490312e+01 4.98635361e+00 -8.41104776e+00 | 1.16490312e+01 4.98635361e+00 -8.41104776e+00 6 6.60151521e+00 -3.00074754e+00 1.04591901e+01 | 6.60151521e+00 -3.00074754e+00 1.04591901e+01 7 -1.00492587e+01 7.86956662e-01 7.38904333e+00 | -1.00492587e+01 7.86956662e-01 7.38904333e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = FFT (Configuration in file "config-Ga-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.78906375921 2^p V(r_1,...,r_N) = -4.78906375921 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 -5.64170897e+00 -3.90326504e+00 -1.99344347e+00 | -5.64170897e+00 -3.90326504e+00 -1.99344347e+00 1 4.49477174e+00 8.45795206e+00 3.55924174e+00 | 4.49477174e+00 8.45795206e+00 3.55924174e+00 2 3.32184084e+00 -7.94011213e+00 -2.55521482e+00 | 3.32184084e+00 -7.94011213e+00 -2.55521482e+00 3 -2.17490361e+00 3.38542511e+00 9.89416550e-01 | -2.17490361e+00 3.38542511e+00 9.89416550e-01 4 -5.64170897e+00 -3.90326504e+00 -1.99344347e+00 | -5.64170897e+00 -3.90326504e+00 -1.99344347e+00 5 4.49477174e+00 8.45795206e+00 3.55924174e+00 | 4.49477174e+00 8.45795206e+00 3.55924174e+00 6 3.32184084e+00 -7.94011213e+00 -2.55521482e+00 | 3.32184084e+00 -7.94011213e+00 -2.55521482e+00 7 -2.17490361e+00 3.38542511e+00 9.89416550e-01 | -2.17490361e+00 3.38542511e+00 9.89416550e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = As Ga, PBC = TTT (Configuration in file "config-AsGa-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)) = 3952.3247498 2^p V(r_1,...,r_N) = 3952.3247498 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 -4.05936437e+02 -3.52217927e+02 -2.55167651e+02 | -4.05936437e+02 -3.52217927e+02 -2.55167651e+02 1 1.16618979e+02 1.37712442e+02 -1.47625044e+02 | 1.16618979e+02 1.37712442e+02 -1.47625044e+02 2 3.39366751e+02 -2.47200080e+02 3.43150380e+02 | 3.39366751e+02 -2.47200080e+02 3.43150380e+02 3 -5.00492940e+01 4.61705565e+02 5.96423144e+01 | -5.00492940e+01 4.61705565e+02 5.96423144e+01 4 -4.05936437e+02 -3.52217927e+02 -2.55167651e+02 | -4.05936437e+02 -3.52217927e+02 -2.55167651e+02 5 1.16618979e+02 1.37712442e+02 -1.47625044e+02 | 1.16618979e+02 1.37712442e+02 -1.47625044e+02 6 3.39366751e+02 -2.47200080e+02 3.43150380e+02 | 3.39366751e+02 -2.47200080e+02 3.43150380e+02 7 -5.00492940e+01 4.61705565e+02 5.96423144e+01 | -5.00492940e+01 4.61705565e+02 5.96423144e+01 8 -4.05936437e+02 -3.52217927e+02 -2.55167651e+02 | -4.05936437e+02 -3.52217927e+02 -2.55167651e+02 9 1.16618979e+02 1.37712442e+02 -1.47625044e+02 | 1.16618979e+02 1.37712442e+02 -1.47625044e+02 10 3.39366751e+02 -2.47200080e+02 3.43150380e+02 | 3.39366751e+02 -2.47200080e+02 3.43150380e+02 11 -5.00492940e+01 4.61705565e+02 5.96423144e+01 | -5.00492940e+01 4.61705565e+02 5.96423144e+01 12 -4.05936437e+02 -3.52217927e+02 -2.55167651e+02 | -4.05936437e+02 -3.52217927e+02 -2.55167651e+02 13 1.16618979e+02 1.37712442e+02 -1.47625044e+02 | 1.16618979e+02 1.37712442e+02 -1.47625044e+02 14 3.39366751e+02 -2.47200080e+02 3.43150380e+02 | 3.39366751e+02 -2.47200080e+02 3.43150380e+02 15 -5.00492940e+01 4.61705565e+02 5.96423144e+01 | -5.00492940e+01 4.61705565e+02 5.96423144e+01 16 -4.05936437e+02 -3.52217927e+02 -2.55167651e+02 | -4.05936437e+02 -3.52217927e+02 -2.55167651e+02 17 1.16618979e+02 1.37712442e+02 -1.47625044e+02 | 1.16618979e+02 1.37712442e+02 -1.47625044e+02 18 3.39366751e+02 -2.47200080e+02 3.43150380e+02 | 3.39366751e+02 -2.47200080e+02 3.43150380e+02 19 -5.00492940e+01 4.61705565e+02 5.96423144e+01 | -5.00492940e+01 4.61705565e+02 5.96423144e+01 20 -4.05936437e+02 -3.52217927e+02 -2.55167651e+02 | -4.05936437e+02 -3.52217927e+02 -2.55167651e+02 21 1.16618979e+02 1.37712442e+02 -1.47625044e+02 | 1.16618979e+02 1.37712442e+02 -1.47625044e+02 22 3.39366751e+02 -2.47200080e+02 3.43150380e+02 | 3.39366751e+02 -2.47200080e+02 3.43150380e+02 23 -5.00492940e+01 4.61705565e+02 5.96423144e+01 | -5.00492940e+01 4.61705565e+02 5.96423144e+01 24 -4.05936437e+02 -3.52217927e+02 -2.55167651e+02 | -4.05936437e+02 -3.52217927e+02 -2.55167651e+02 25 1.16618979e+02 1.37712442e+02 -1.47625044e+02 | 1.16618979e+02 1.37712442e+02 -1.47625044e+02 26 3.39366751e+02 -2.47200080e+02 3.43150380e+02 | 3.39366751e+02 -2.47200080e+02 3.43150380e+02 27 -5.00492940e+01 4.61705565e+02 5.96423144e+01 | -5.00492940e+01 4.61705565e+02 5.96423144e+01 28 -4.05936437e+02 -3.52217927e+02 -2.55167651e+02 | -4.05936437e+02 -3.52217927e+02 -2.55167651e+02 29 1.16618979e+02 1.37712442e+02 -1.47625044e+02 | 1.16618979e+02 1.37712442e+02 -1.47625044e+02 30 3.39366751e+02 -2.47200080e+02 3.43150380e+02 | 3.39366751e+02 -2.47200080e+02 3.43150380e+02 31 -5.00492940e+01 4.61705565e+02 5.96423144e+01 | -5.00492940e+01 4.61705565e+02 5.96423144e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = As Ga, PBC = TTF (Configuration in file "config-AsGa-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)) = 279.355858093 2^p V(r_1,...,r_N) = 279.355858093 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 1.74084987e+01 3.21644477e+01 -3.14604580e+01 | 1.74084987e+01 3.21644477e+01 -3.14604580e+01 1 2.00390646e+01 -1.92301284e+01 -7.93120557e+01 | 2.00390646e+01 -1.92301284e+01 -7.93120557e+01 2 6.44578863e+00 -1.34505967e+01 2.19610811e+01 | 6.44578863e+00 -1.34505967e+01 2.19610811e+01 3 -4.38933519e+01 5.16277440e-01 8.88114326e+01 | -4.38933519e+01 5.16277440e-01 8.88114326e+01 4 1.74084987e+01 3.21644477e+01 -3.14604580e+01 | 1.74084987e+01 3.21644477e+01 -3.14604580e+01 5 2.00390646e+01 -1.92301284e+01 -7.93120557e+01 | 2.00390646e+01 -1.92301284e+01 -7.93120557e+01 6 6.44578863e+00 -1.34505967e+01 2.19610811e+01 | 6.44578863e+00 -1.34505967e+01 2.19610811e+01 7 -4.38933519e+01 5.16277440e-01 8.88114326e+01 | -4.38933519e+01 5.16277440e-01 8.88114326e+01 8 1.74084987e+01 3.21644477e+01 -3.14604580e+01 | 1.74084987e+01 3.21644477e+01 -3.14604580e+01 9 2.00390646e+01 -1.92301284e+01 -7.93120557e+01 | 2.00390646e+01 -1.92301284e+01 -7.93120557e+01 10 6.44578863e+00 -1.34505967e+01 2.19610811e+01 | 6.44578863e+00 -1.34505967e+01 2.19610811e+01 11 -4.38933519e+01 5.16277440e-01 8.88114326e+01 | -4.38933519e+01 5.16277440e-01 8.88114326e+01 12 1.74084987e+01 3.21644477e+01 -3.14604580e+01 | 1.74084987e+01 3.21644477e+01 -3.14604580e+01 13 2.00390646e+01 -1.92301284e+01 -7.93120557e+01 | 2.00390646e+01 -1.92301284e+01 -7.93120557e+01 14 6.44578863e+00 -1.34505967e+01 2.19610811e+01 | 6.44578863e+00 -1.34505967e+01 2.19610811e+01 15 -4.38933519e+01 5.16277440e-01 8.88114326e+01 | -4.38933519e+01 5.16277440e-01 8.88114326e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = As Ga, PBC = TFT (Configuration in file "config-AsGa-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)) = 396.721847382 2^p V(r_1,...,r_N) = 396.721847382 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 3.67335920e+01 -4.15779888e+01 3.37407300e+01 | 3.67335920e+01 -4.15779888e+01 3.37407300e+01 1 -2.35359816e+01 1.02639659e+02 6.75803729e+01 | -2.35359816e+01 1.02639659e+02 6.75803729e+01 2 -3.07397458e+01 -9.99639290e+01 -7.40173077e+01 | -3.07397458e+01 -9.99639290e+01 -7.40173077e+01 3 1.75421354e+01 3.89022590e+01 -2.73037952e+01 | 1.75421354e+01 3.89022590e+01 -2.73037952e+01 4 3.67335920e+01 -4.15779888e+01 3.37407300e+01 | 3.67335920e+01 -4.15779888e+01 3.37407300e+01 5 -2.35359816e+01 1.02639659e+02 6.75803729e+01 | -2.35359816e+01 1.02639659e+02 6.75803729e+01 6 -3.07397458e+01 -9.99639290e+01 -7.40173077e+01 | -3.07397458e+01 -9.99639290e+01 -7.40173077e+01 7 1.75421354e+01 3.89022590e+01 -2.73037952e+01 | 1.75421354e+01 3.89022590e+01 -2.73037952e+01 8 3.67335920e+01 -4.15779888e+01 3.37407300e+01 | 3.67335920e+01 -4.15779888e+01 3.37407300e+01 9 -2.35359816e+01 1.02639659e+02 6.75803729e+01 | -2.35359816e+01 1.02639659e+02 6.75803729e+01 10 -3.07397458e+01 -9.99639290e+01 -7.40173077e+01 | -3.07397458e+01 -9.99639290e+01 -7.40173077e+01 11 1.75421354e+01 3.89022590e+01 -2.73037952e+01 | 1.75421354e+01 3.89022590e+01 -2.73037952e+01 12 3.67335920e+01 -4.15779888e+01 3.37407300e+01 | 3.67335920e+01 -4.15779888e+01 3.37407300e+01 13 -2.35359816e+01 1.02639659e+02 6.75803729e+01 | -2.35359816e+01 1.02639659e+02 6.75803729e+01 14 -3.07397458e+01 -9.99639290e+01 -7.40173077e+01 | -3.07397458e+01 -9.99639290e+01 -7.40173077e+01 15 1.75421354e+01 3.89022590e+01 -2.73037952e+01 | 1.75421354e+01 3.89022590e+01 -2.73037952e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = As Ga, PBC = TFF (Configuration in file "config-AsGa-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)) = 36.6325519808 2^p V(r_1,...,r_N) = 36.6325519808 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 -1.48604371e+01 -2.12437303e+01 -3.50702492e+01 | -1.48604371e+01 -2.12437303e+01 -3.50702492e+01 1 -2.51472831e-02 1.31740673e+01 -9.84142307e+00 | -2.51472831e-02 1.31740673e+01 -9.84142307e+00 2 1.95767180e+01 -9.07633088e+00 3.80496499e+01 | 1.95767180e+01 -9.07633088e+00 3.80496499e+01 3 -4.69113362e+00 1.71459939e+01 6.86202233e+00 | -4.69113362e+00 1.71459939e+01 6.86202233e+00 4 -1.48604371e+01 -2.12437303e+01 -3.50702492e+01 | -1.48604371e+01 -2.12437303e+01 -3.50702492e+01 5 -2.51472831e-02 1.31740673e+01 -9.84142307e+00 | -2.51472831e-02 1.31740673e+01 -9.84142307e+00 6 1.95767180e+01 -9.07633088e+00 3.80496499e+01 | 1.95767180e+01 -9.07633088e+00 3.80496499e+01 7 -4.69113362e+00 1.71459939e+01 6.86202233e+00 | -4.69113362e+00 1.71459939e+01 6.86202233e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = As Ga, PBC = FTT (Configuration in file "config-AsGa-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)) = 315.362255952 2^p V(r_1,...,r_N) = 315.362255952 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 -6.43488208e+01 5.18744665e+01 -2.21748166e+01 | -6.43488208e+01 5.18744665e+01 -2.21748166e+01 1 4.56381210e+01 -1.60525730e+00 -9.80284872e+00 | 4.56381210e+01 -1.60525730e+00 -9.80284872e+00 2 5.08855962e+01 -1.70966288e+01 1.19140508e+01 | 5.08855962e+01 -1.70966288e+01 1.19140508e+01 3 -3.21748964e+01 -3.31725804e+01 2.00636145e+01 | -3.21748964e+01 -3.31725804e+01 2.00636145e+01 4 -6.43488208e+01 5.18744665e+01 -2.21748166e+01 | -6.43488208e+01 5.18744665e+01 -2.21748166e+01 5 4.56381210e+01 -1.60525730e+00 -9.80284872e+00 | 4.56381210e+01 -1.60525730e+00 -9.80284872e+00 6 5.08855962e+01 -1.70966288e+01 1.19140508e+01 | 5.08855962e+01 -1.70966288e+01 1.19140508e+01 7 -3.21748964e+01 -3.31725804e+01 2.00636145e+01 | -3.21748964e+01 -3.31725804e+01 2.00636145e+01 8 -6.43488208e+01 5.18744665e+01 -2.21748166e+01 | -6.43488208e+01 5.18744665e+01 -2.21748166e+01 9 4.56381210e+01 -1.60525730e+00 -9.80284872e+00 | 4.56381210e+01 -1.60525730e+00 -9.80284872e+00 10 5.08855962e+01 -1.70966288e+01 1.19140508e+01 | 5.08855962e+01 -1.70966288e+01 1.19140508e+01 11 -3.21748964e+01 -3.31725804e+01 2.00636145e+01 | -3.21748964e+01 -3.31725804e+01 2.00636145e+01 12 -6.43488208e+01 5.18744665e+01 -2.21748166e+01 | -6.43488208e+01 5.18744665e+01 -2.21748166e+01 13 4.56381210e+01 -1.60525730e+00 -9.80284872e+00 | 4.56381210e+01 -1.60525730e+00 -9.80284872e+00 14 5.08855962e+01 -1.70966288e+01 1.19140508e+01 | 5.08855962e+01 -1.70966288e+01 1.19140508e+01 15 -3.21748964e+01 -3.31725804e+01 2.00636145e+01 | -3.21748964e+01 -3.31725804e+01 2.00636145e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = As Ga, PBC = FTF (Configuration in file "config-AsGa-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)) = 70.2325053522 2^p V(r_1,...,r_N) = 70.2325053522 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 -1.55403251e+01 -3.73076311e+00 -1.83211663e+01 | -1.55403251e+01 -3.73076311e+00 -1.83211663e+01 1 1.81730499e+01 1.92332894e+01 -3.57306152e+01 | 1.81730499e+01 1.92332894e+01 -3.57306152e+01 2 4.52353988e+01 -2.48609249e+01 2.88692744e+01 | 4.52353988e+01 -2.48609249e+01 2.88692744e+01 3 -4.78681236e+01 9.35839864e+00 2.51825072e+01 | -4.78681236e+01 9.35839864e+00 2.51825072e+01 4 -1.55403251e+01 -3.73076311e+00 -1.83211663e+01 | -1.55403251e+01 -3.73076311e+00 -1.83211663e+01 5 1.81730499e+01 1.92332894e+01 -3.57306152e+01 | 1.81730499e+01 1.92332894e+01 -3.57306152e+01 6 4.52353988e+01 -2.48609249e+01 2.88692744e+01 | 4.52353988e+01 -2.48609249e+01 2.88692744e+01 7 -4.78681236e+01 9.35839864e+00 2.51825072e+01 | -4.78681236e+01 9.35839864e+00 2.51825072e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = As Ga, PBC = FFT (Configuration in file "config-AsGa-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)) = 47.3436088718 2^p V(r_1,...,r_N) = 47.3436088718 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 -1.05879673e+01 -1.72127027e+01 -1.23893990e+00 | -1.05879673e+01 -1.72127027e+01 -1.23893990e+00 1 3.25886069e+01 2.95775964e+01 -6.29355275e+00 | 3.25886069e+01 2.95775964e+01 -6.29355275e+00 2 1.40919148e+01 -1.82467718e+01 4.34745512e-01 | 1.40919148e+01 -1.82467718e+01 4.34745512e-01 3 -3.60925544e+01 5.88187811e+00 7.09774713e+00 | -3.60925544e+01 5.88187811e+00 7.09774713e+00 4 -1.05879673e+01 -1.72127027e+01 -1.23893990e+00 | -1.05879673e+01 -1.72127027e+01 -1.23893990e+00 5 3.25886069e+01 2.95775964e+01 -6.29355275e+00 | 3.25886069e+01 2.95775964e+01 -6.29355275e+00 6 1.40919148e+01 -1.82467718e+01 4.34745512e-01 | 1.40919148e+01 -1.82467718e+01 4.34745512e-01 7 -3.60925544e+01 5.88187811e+00 7.09774713e+00 | -3.60925544e+01 5.88187811e+00 7.09774713e+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.