!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EDIP_LAMMPS_LucasBertolusPizzagalli_2009_SiC__MO_634310164305_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)) = -113.32610670953967 2^p V(r_1,...,r_N) = -113.32610670953953 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 1.41988634e+00 8.18058574e+00 5.66374142e+00 | 1.41988634e+00 8.18058574e+00 5.66374142e+00 1 6.71647091e-01 -6.77796338e+00 -7.25877922e+00 | 6.71647091e-01 -6.77796338e+00 -7.25877922e+00 2 3.09978362e+00 -3.19462287e+00 5.02431870e+00 | 3.09978362e+00 -3.19462287e+00 5.02431870e+00 3 -5.19131705e+00 1.79200051e+00 -3.42928090e+00 | -5.19131705e+00 1.79200051e+00 -3.42928090e+00 4 1.41988634e+00 8.18058574e+00 5.66374142e+00 | 1.41988634e+00 8.18058574e+00 5.66374142e+00 5 6.71647091e-01 -6.77796338e+00 -7.25877922e+00 | 6.71647091e-01 -6.77796338e+00 -7.25877922e+00 6 3.09978362e+00 -3.19462287e+00 5.02431870e+00 | 3.09978362e+00 -3.19462287e+00 5.02431870e+00 7 -5.19131705e+00 1.79200051e+00 -3.42928090e+00 | -5.19131705e+00 1.79200051e+00 -3.42928090e+00 8 1.41988634e+00 8.18058574e+00 5.66374142e+00 | 1.41988634e+00 8.18058574e+00 5.66374142e+00 9 6.71647091e-01 -6.77796338e+00 -7.25877922e+00 | 6.71647091e-01 -6.77796338e+00 -7.25877922e+00 10 3.09978362e+00 -3.19462287e+00 5.02431870e+00 | 3.09978362e+00 -3.19462287e+00 5.02431870e+00 11 -5.19131705e+00 1.79200051e+00 -3.42928090e+00 | -5.19131705e+00 1.79200051e+00 -3.42928090e+00 12 1.41988634e+00 8.18058574e+00 5.66374142e+00 | 1.41988634e+00 8.18058574e+00 5.66374142e+00 13 6.71647091e-01 -6.77796338e+00 -7.25877922e+00 | 6.71647091e-01 -6.77796338e+00 -7.25877922e+00 14 3.09978362e+00 -3.19462287e+00 5.02431870e+00 | 3.09978362e+00 -3.19462287e+00 5.02431870e+00 15 -5.19131705e+00 1.79200051e+00 -3.42928090e+00 | -5.19131705e+00 1.79200051e+00 -3.42928090e+00 16 1.41988634e+00 8.18058574e+00 5.66374142e+00 | 1.41988634e+00 8.18058574e+00 5.66374142e+00 17 6.71647091e-01 -6.77796338e+00 -7.25877922e+00 | 6.71647091e-01 -6.77796338e+00 -7.25877922e+00 18 3.09978362e+00 -3.19462287e+00 5.02431870e+00 | 3.09978362e+00 -3.19462287e+00 5.02431870e+00 19 -5.19131705e+00 1.79200051e+00 -3.42928090e+00 | -5.19131705e+00 1.79200051e+00 -3.42928090e+00 20 1.41988634e+00 8.18058574e+00 5.66374142e+00 | 1.41988634e+00 8.18058574e+00 5.66374142e+00 21 6.71647091e-01 -6.77796338e+00 -7.25877922e+00 | 6.71647091e-01 -6.77796338e+00 -7.25877922e+00 22 3.09978362e+00 -3.19462287e+00 5.02431870e+00 | 3.09978362e+00 -3.19462287e+00 5.02431870e+00 23 -5.19131705e+00 1.79200051e+00 -3.42928090e+00 | -5.19131705e+00 1.79200051e+00 -3.42928090e+00 24 1.41988634e+00 8.18058574e+00 5.66374142e+00 | 1.41988634e+00 8.18058574e+00 5.66374142e+00 25 6.71647091e-01 -6.77796338e+00 -7.25877922e+00 | 6.71647091e-01 -6.77796338e+00 -7.25877922e+00 26 3.09978362e+00 -3.19462287e+00 5.02431870e+00 | 3.09978362e+00 -3.19462287e+00 5.02431870e+00 27 -5.19131705e+00 1.79200051e+00 -3.42928090e+00 | -5.19131705e+00 1.79200051e+00 -3.42928090e+00 28 1.41988634e+00 8.18058574e+00 5.66374142e+00 | 1.41988634e+00 8.18058574e+00 5.66374142e+00 29 6.71647091e-01 -6.77796338e+00 -7.25877922e+00 | 6.71647091e-01 -6.77796338e+00 -7.25877922e+00 30 3.09978362e+00 -3.19462287e+00 5.02431870e+00 | 3.09978362e+00 -3.19462287e+00 5.02431870e+00 31 -5.19131705e+00 1.79200051e+00 -3.42928090e+00 | -5.19131705e+00 1.79200051e+00 -3.42928090e+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)) = -48.50776177658557 2^p V(r_1,...,r_N) = -48.50776177658557 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 5.77146428e+00 -1.77566168e+01 7.89088792e+00 | 5.77146428e+00 -1.77566168e+01 7.89088792e+00 1 2.52804233e+00 5.55872611e+00 9.37884291e+00 | 2.52804233e+00 5.55872611e+00 9.37884291e+00 2 5.20745601e+00 4.97725791e+00 -9.27233235e+00 | 5.20745601e+00 4.97725791e+00 -9.27233235e+00 3 -1.35069626e+01 7.22063274e+00 -7.99739847e+00 | -1.35069626e+01 7.22063274e+00 -7.99739847e+00 4 5.77146428e+00 -1.77566168e+01 7.89088792e+00 | 5.77146428e+00 -1.77566168e+01 7.89088792e+00 5 2.52804233e+00 5.55872611e+00 9.37884291e+00 | 2.52804233e+00 5.55872611e+00 9.37884291e+00 6 5.20745601e+00 4.97725791e+00 -9.27233235e+00 | 5.20745601e+00 4.97725791e+00 -9.27233235e+00 7 -1.35069626e+01 7.22063274e+00 -7.99739847e+00 | -1.35069626e+01 7.22063274e+00 -7.99739847e+00 8 5.77146428e+00 -1.77566168e+01 7.89088792e+00 | 5.77146428e+00 -1.77566168e+01 7.89088792e+00 9 2.52804233e+00 5.55872611e+00 9.37884291e+00 | 2.52804233e+00 5.55872611e+00 9.37884291e+00 10 5.20745601e+00 4.97725791e+00 -9.27233235e+00 | 5.20745601e+00 4.97725791e+00 -9.27233235e+00 11 -1.35069626e+01 7.22063274e+00 -7.99739847e+00 | -1.35069626e+01 7.22063274e+00 -7.99739847e+00 12 5.77146428e+00 -1.77566168e+01 7.89088792e+00 | 5.77146428e+00 -1.77566168e+01 7.89088792e+00 13 2.52804233e+00 5.55872611e+00 9.37884291e+00 | 2.52804233e+00 5.55872611e+00 9.37884291e+00 14 5.20745601e+00 4.97725791e+00 -9.27233235e+00 | 5.20745601e+00 4.97725791e+00 -9.27233235e+00 15 -1.35069626e+01 7.22063274e+00 -7.99739847e+00 | -1.35069626e+01 7.22063274e+00 -7.99739847e+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)) = -64.37942723958908 2^p V(r_1,...,r_N) = -64.37942723958903 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 1.23910602e+01 4.44800946e+00 1.30353961e+00 | 1.23910602e+01 4.44800946e+00 1.30353961e+00 1 -1.00464001e+01 -5.73679286e+00 -2.59976518e+00 | -1.00464001e+01 -5.73679286e+00 -2.59976518e+00 2 -9.59495654e+00 2.58578752e+00 3.03762653e+00 | -9.59495654e+00 2.58578752e+00 3.03762653e+00 3 7.25029644e+00 -1.29700412e+00 -1.74140095e+00 | 7.25029644e+00 -1.29700412e+00 -1.74140095e+00 4 1.23910602e+01 4.44800946e+00 1.30353961e+00 | 1.23910602e+01 4.44800946e+00 1.30353961e+00 5 -1.00464001e+01 -5.73679286e+00 -2.59976518e+00 | -1.00464001e+01 -5.73679286e+00 -2.59976518e+00 6 -9.59495654e+00 2.58578752e+00 3.03762653e+00 | -9.59495654e+00 2.58578752e+00 3.03762653e+00 7 7.25029644e+00 -1.29700412e+00 -1.74140095e+00 | 7.25029644e+00 -1.29700412e+00 -1.74140095e+00 8 1.23910602e+01 4.44800946e+00 1.30353961e+00 | 1.23910602e+01 4.44800946e+00 1.30353961e+00 9 -1.00464001e+01 -5.73679286e+00 -2.59976518e+00 | -1.00464001e+01 -5.73679286e+00 -2.59976518e+00 10 -9.59495654e+00 2.58578752e+00 3.03762653e+00 | -9.59495654e+00 2.58578752e+00 3.03762653e+00 11 7.25029644e+00 -1.29700412e+00 -1.74140095e+00 | 7.25029644e+00 -1.29700412e+00 -1.74140095e+00 12 1.23910602e+01 4.44800946e+00 1.30353961e+00 | 1.23910602e+01 4.44800946e+00 1.30353961e+00 13 -1.00464001e+01 -5.73679286e+00 -2.59976518e+00 | -1.00464001e+01 -5.73679286e+00 -2.59976518e+00 14 -9.59495654e+00 2.58578752e+00 3.03762653e+00 | -9.59495654e+00 2.58578752e+00 3.03762653e+00 15 7.25029644e+00 -1.29700412e+00 -1.74140095e+00 | 7.25029644e+00 -1.29700412e+00 -1.74140095e+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)) = -24.670105105527924 2^p V(r_1,...,r_N) = -24.670105105527927 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 -8.94159102e+00 1.58675552e+01 1.25626710e+01 | -8.94159102e+00 1.58675552e+01 1.25626710e+01 1 9.59201645e+00 -1.49802933e+01 1.02057924e+01 | 9.59201645e+00 -1.49802933e+01 1.02057924e+01 2 4.55610031e+00 3.40245212e+00 -1.25247266e+01 | 4.55610031e+00 3.40245212e+00 -1.25247266e+01 3 -5.20652574e+00 -4.28971405e+00 -1.02437369e+01 | -5.20652574e+00 -4.28971405e+00 -1.02437369e+01 4 -8.94159102e+00 1.58675552e+01 1.25626710e+01 | -8.94159102e+00 1.58675552e+01 1.25626710e+01 5 9.59201645e+00 -1.49802933e+01 1.02057924e+01 | 9.59201645e+00 -1.49802933e+01 1.02057924e+01 6 4.55610031e+00 3.40245212e+00 -1.25247266e+01 | 4.55610031e+00 3.40245212e+00 -1.25247266e+01 7 -5.20652574e+00 -4.28971405e+00 -1.02437369e+01 | -5.20652574e+00 -4.28971405e+00 -1.02437369e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -62.570309423759426 2^p V(r_1,...,r_N) = -62.57030942375943 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 6.02943487e+00 -7.07813877e+00 -3.56014641e+00 | 6.02943487e+00 -7.07813877e+00 -3.56014641e+00 1 -3.52088891e+00 1.45927109e+01 -2.86477095e+00 | -3.52088891e+00 1.45927109e+01 -2.86477095e+00 2 -4.13587361e+00 -4.01177910e+00 2.92580723e+00 | -4.13587361e+00 -4.01177910e+00 2.92580723e+00 3 1.62732765e+00 -3.50279299e+00 3.49911013e+00 | 1.62732765e+00 -3.50279299e+00 3.49911013e+00 4 6.02943487e+00 -7.07813877e+00 -3.56014641e+00 | 6.02943487e+00 -7.07813877e+00 -3.56014641e+00 5 -3.52088891e+00 1.45927109e+01 -2.86477095e+00 | -3.52088891e+00 1.45927109e+01 -2.86477095e+00 6 -4.13587361e+00 -4.01177910e+00 2.92580723e+00 | -4.13587361e+00 -4.01177910e+00 2.92580723e+00 7 1.62732765e+00 -3.50279299e+00 3.49911013e+00 | 1.62732765e+00 -3.50279299e+00 3.49911013e+00 8 6.02943487e+00 -7.07813877e+00 -3.56014641e+00 | 6.02943487e+00 -7.07813877e+00 -3.56014641e+00 9 -3.52088891e+00 1.45927109e+01 -2.86477095e+00 | -3.52088891e+00 1.45927109e+01 -2.86477095e+00 10 -4.13587361e+00 -4.01177910e+00 2.92580723e+00 | -4.13587361e+00 -4.01177910e+00 2.92580723e+00 11 1.62732765e+00 -3.50279299e+00 3.49911013e+00 | 1.62732765e+00 -3.50279299e+00 3.49911013e+00 12 6.02943487e+00 -7.07813877e+00 -3.56014641e+00 | 6.02943487e+00 -7.07813877e+00 -3.56014641e+00 13 -3.52088891e+00 1.45927109e+01 -2.86477095e+00 | -3.52088891e+00 1.45927109e+01 -2.86477095e+00 14 -4.13587361e+00 -4.01177910e+00 2.92580723e+00 | -4.13587361e+00 -4.01177910e+00 2.92580723e+00 15 1.62732765e+00 -3.50279299e+00 3.49911013e+00 | 1.62732765e+00 -3.50279299e+00 3.49911013e+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)) = -30.177697223402774 2^p V(r_1,...,r_N) = -30.17769722340277 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 6.71313308e+00 -1.88295154e+00 2.00549185e+00 | 6.71313308e+00 -1.88295154e+00 2.00549185e+00 1 -8.84956584e+00 5.84076693e+00 4.36404271e+00 | -8.84956584e+00 5.84076693e+00 4.36404271e+00 2 -6.81976953e+00 -5.05633543e+00 -9.98643220e-01 | -6.81976953e+00 -5.05633543e+00 -9.98643220e-01 3 8.95620228e+00 1.09852004e+00 -5.37089134e+00 | 8.95620228e+00 1.09852004e+00 -5.37089134e+00 4 6.71313308e+00 -1.88295154e+00 2.00549185e+00 | 6.71313308e+00 -1.88295154e+00 2.00549185e+00 5 -8.84956584e+00 5.84076693e+00 4.36404271e+00 | -8.84956584e+00 5.84076693e+00 4.36404271e+00 6 -6.81976953e+00 -5.05633543e+00 -9.98643220e-01 | -6.81976953e+00 -5.05633543e+00 -9.98643220e-01 7 8.95620228e+00 1.09852004e+00 -5.37089134e+00 | 8.95620228e+00 1.09852004e+00 -5.37089134e+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)) = -33.167442500625256 2^p V(r_1,...,r_N) = -33.167442500625256 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 2.48200775e+00 6.99620750e+00 3.48574411e+00 | 2.48200775e+00 6.99620750e+00 3.48574411e+00 1 9.89134395e-01 -6.28429385e-01 -8.04796829e+00 | 9.89134395e-01 -6.28429385e-01 -8.04796829e+00 2 3.66607218e+00 -7.24149847e+00 4.14870086e+00 | 3.66607218e+00 -7.24149847e+00 4.14870086e+00 3 -7.13721432e+00 8.73720356e-01 4.13523317e-01 | -7.13721432e+00 8.73720356e-01 4.13523317e-01 4 2.48200775e+00 6.99620750e+00 3.48574411e+00 | 2.48200775e+00 6.99620750e+00 3.48574411e+00 5 9.89134395e-01 -6.28429385e-01 -8.04796829e+00 | 9.89134395e-01 -6.28429385e-01 -8.04796829e+00 6 3.66607218e+00 -7.24149847e+00 4.14870086e+00 | 3.66607218e+00 -7.24149847e+00 4.14870086e+00 7 -7.13721432e+00 8.73720356e-01 4.13523317e-01 | -7.13721432e+00 8.73720356e-01 4.13523317e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TTT (Configuration in file "config-Si-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 461.0680988892842 2^p V(r_1,...,r_N) = 461.068098889283 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 4.11346562e+00 9.18121174e+00 8.36610331e+00 | 4.11346562e+00 9.18121174e+00 8.36610331e+00 1 5.32219662e+00 3.27729091e+00 2.18536272e+00 | 5.32219662e+00 3.27729091e+00 2.18536272e+00 2 -1.90332313e+00 -1.69367430e+00 2.35497720e+00 | -1.90332313e+00 -1.69367430e+00 2.35497720e+00 3 -7.53233911e+00 -1.07648284e+01 -1.29064432e+01 | -7.53233911e+00 -1.07648284e+01 -1.29064432e+01 4 4.11346562e+00 9.18121174e+00 8.36610331e+00 | 4.11346562e+00 9.18121174e+00 8.36610331e+00 5 5.32219662e+00 3.27729091e+00 2.18536272e+00 | 5.32219662e+00 3.27729091e+00 2.18536272e+00 6 -1.90332313e+00 -1.69367430e+00 2.35497720e+00 | -1.90332313e+00 -1.69367430e+00 2.35497720e+00 7 -7.53233911e+00 -1.07648284e+01 -1.29064432e+01 | -7.53233911e+00 -1.07648284e+01 -1.29064432e+01 8 4.11346562e+00 9.18121174e+00 8.36610331e+00 | 4.11346562e+00 9.18121174e+00 8.36610331e+00 9 5.32219662e+00 3.27729091e+00 2.18536272e+00 | 5.32219662e+00 3.27729091e+00 2.18536272e+00 10 -1.90332313e+00 -1.69367430e+00 2.35497720e+00 | -1.90332313e+00 -1.69367430e+00 2.35497720e+00 11 -7.53233911e+00 -1.07648284e+01 -1.29064432e+01 | -7.53233911e+00 -1.07648284e+01 -1.29064432e+01 12 4.11346562e+00 9.18121174e+00 8.36610331e+00 | 4.11346562e+00 9.18121174e+00 8.36610331e+00 13 5.32219662e+00 3.27729091e+00 2.18536272e+00 | 5.32219662e+00 3.27729091e+00 2.18536272e+00 14 -1.90332313e+00 -1.69367430e+00 2.35497720e+00 | -1.90332313e+00 -1.69367430e+00 2.35497720e+00 15 -7.53233911e+00 -1.07648284e+01 -1.29064432e+01 | -7.53233911e+00 -1.07648284e+01 -1.29064432e+01 16 4.11346562e+00 9.18121174e+00 8.36610331e+00 | 4.11346562e+00 9.18121174e+00 8.36610331e+00 17 5.32219662e+00 3.27729091e+00 2.18536272e+00 | 5.32219662e+00 3.27729091e+00 2.18536272e+00 18 -1.90332313e+00 -1.69367430e+00 2.35497720e+00 | -1.90332313e+00 -1.69367430e+00 2.35497720e+00 19 -7.53233911e+00 -1.07648284e+01 -1.29064432e+01 | -7.53233911e+00 -1.07648284e+01 -1.29064432e+01 20 4.11346562e+00 9.18121174e+00 8.36610331e+00 | 4.11346562e+00 9.18121174e+00 8.36610331e+00 21 5.32219662e+00 3.27729091e+00 2.18536272e+00 | 5.32219662e+00 3.27729091e+00 2.18536272e+00 22 -1.90332313e+00 -1.69367430e+00 2.35497720e+00 | -1.90332313e+00 -1.69367430e+00 2.35497720e+00 23 -7.53233911e+00 -1.07648284e+01 -1.29064432e+01 | -7.53233911e+00 -1.07648284e+01 -1.29064432e+01 24 4.11346562e+00 9.18121174e+00 8.36610331e+00 | 4.11346562e+00 9.18121174e+00 8.36610331e+00 25 5.32219662e+00 3.27729091e+00 2.18536272e+00 | 5.32219662e+00 3.27729091e+00 2.18536272e+00 26 -1.90332313e+00 -1.69367430e+00 2.35497720e+00 | -1.90332313e+00 -1.69367430e+00 2.35497720e+00 27 -7.53233911e+00 -1.07648284e+01 -1.29064432e+01 | -7.53233911e+00 -1.07648284e+01 -1.29064432e+01 28 4.11346562e+00 9.18121174e+00 8.36610331e+00 | 4.11346562e+00 9.18121174e+00 8.36610331e+00 29 5.32219662e+00 3.27729091e+00 2.18536272e+00 | 5.32219662e+00 3.27729091e+00 2.18536272e+00 30 -1.90332313e+00 -1.69367430e+00 2.35497720e+00 | -1.90332313e+00 -1.69367430e+00 2.35497720e+00 31 -7.53233911e+00 -1.07648284e+01 -1.29064432e+01 | -7.53233911e+00 -1.07648284e+01 -1.29064432e+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)) = 85.8232331227165 2^p V(r_1,...,r_N) = 85.82323312271637 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 -1.22457932e+00 -2.66634015e+00 -1.78379373e+01 | -1.22457932e+00 -2.66634015e+00 -1.78379373e+01 1 2.49688708e+00 2.47797274e+00 -1.64598300e+01 | 2.49688708e+00 2.47797274e+00 -1.64598300e+01 2 -9.08495303e-01 6.77650243e-01 1.84703794e+01 | -9.08495303e-01 6.77650243e-01 1.84703794e+01 3 -3.63812452e-01 -4.89282831e-01 1.58273879e+01 | -3.63812452e-01 -4.89282831e-01 1.58273879e+01 4 -1.22457932e+00 -2.66634015e+00 -1.78379373e+01 | -1.22457932e+00 -2.66634015e+00 -1.78379373e+01 5 2.49688708e+00 2.47797274e+00 -1.64598300e+01 | 2.49688708e+00 2.47797274e+00 -1.64598300e+01 6 -9.08495303e-01 6.77650243e-01 1.84703794e+01 | -9.08495303e-01 6.77650243e-01 1.84703794e+01 7 -3.63812452e-01 -4.89282831e-01 1.58273879e+01 | -3.63812452e-01 -4.89282831e-01 1.58273879e+01 8 -1.22457932e+00 -2.66634015e+00 -1.78379373e+01 | -1.22457932e+00 -2.66634015e+00 -1.78379373e+01 9 2.49688708e+00 2.47797274e+00 -1.64598300e+01 | 2.49688708e+00 2.47797274e+00 -1.64598300e+01 10 -9.08495303e-01 6.77650243e-01 1.84703794e+01 | -9.08495303e-01 6.77650243e-01 1.84703794e+01 11 -3.63812452e-01 -4.89282831e-01 1.58273879e+01 | -3.63812452e-01 -4.89282831e-01 1.58273879e+01 12 -1.22457932e+00 -2.66634015e+00 -1.78379373e+01 | -1.22457932e+00 -2.66634015e+00 -1.78379373e+01 13 2.49688708e+00 2.47797274e+00 -1.64598300e+01 | 2.49688708e+00 2.47797274e+00 -1.64598300e+01 14 -9.08495303e-01 6.77650243e-01 1.84703794e+01 | -9.08495303e-01 6.77650243e-01 1.84703794e+01 15 -3.63812452e-01 -4.89282831e-01 1.58273879e+01 | -3.63812452e-01 -4.89282831e-01 1.58273879e+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)) = 57.997473760651054 2^p V(r_1,...,r_N) = 57.99747376065119 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 -1.67142572e+00 -1.44472852e+01 -1.24476601e+00 | -1.67142572e+00 -1.44472852e+01 -1.24476601e+00 1 2.96270984e+00 1.24561266e+01 1.64327864e+00 | 2.96270984e+00 1.24561266e+01 1.64327864e+00 2 1.90942714e+00 -1.31043797e+01 -3.65580298e-01 | 1.90942714e+00 -1.31043797e+01 -3.65580298e-01 3 -3.20071126e+00 1.50955383e+01 -3.29323275e-02 | -3.20071126e+00 1.50955383e+01 -3.29323275e-02 4 -1.67142572e+00 -1.44472852e+01 -1.24476601e+00 | -1.67142572e+00 -1.44472852e+01 -1.24476601e+00 5 2.96270984e+00 1.24561266e+01 1.64327864e+00 | 2.96270984e+00 1.24561266e+01 1.64327864e+00 6 1.90942714e+00 -1.31043797e+01 -3.65580298e-01 | 1.90942714e+00 -1.31043797e+01 -3.65580298e-01 7 -3.20071126e+00 1.50955383e+01 -3.29323275e-02 | -3.20071126e+00 1.50955383e+01 -3.29323275e-02 8 -1.67142572e+00 -1.44472852e+01 -1.24476601e+00 | -1.67142572e+00 -1.44472852e+01 -1.24476601e+00 9 2.96270984e+00 1.24561266e+01 1.64327864e+00 | 2.96270984e+00 1.24561266e+01 1.64327864e+00 10 1.90942714e+00 -1.31043797e+01 -3.65580298e-01 | 1.90942714e+00 -1.31043797e+01 -3.65580298e-01 11 -3.20071126e+00 1.50955383e+01 -3.29323275e-02 | -3.20071126e+00 1.50955383e+01 -3.29323275e-02 12 -1.67142572e+00 -1.44472852e+01 -1.24476601e+00 | -1.67142572e+00 -1.44472852e+01 -1.24476601e+00 13 2.96270984e+00 1.24561266e+01 1.64327864e+00 | 2.96270984e+00 1.24561266e+01 1.64327864e+00 14 1.90942714e+00 -1.31043797e+01 -3.65580298e-01 | 1.90942714e+00 -1.31043797e+01 -3.65580298e-01 15 -3.20071126e+00 1.50955383e+01 -3.29323275e-02 | -3.20071126e+00 1.50955383e+01 -3.29323275e-02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 28.328815778050473 2^p V(r_1,...,r_N) = 28.32881577805047 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 -2.83054724e+00 -1.96828480e+01 -1.63214455e+01 | -2.83054724e+00 -1.96828480e+01 -1.63214455e+01 1 4.62771401e-01 1.86406094e+01 -2.12698329e+01 | 4.62771401e-01 1.86406094e+01 -2.12698329e+01 2 -1.17524925e+00 -1.93662271e+01 2.09403875e+01 | -1.17524925e+00 -1.93662271e+01 2.09403875e+01 3 3.54302508e+00 2.04084656e+01 1.66508910e+01 | 3.54302508e+00 2.04084656e+01 1.66508910e+01 4 -2.83054724e+00 -1.96828480e+01 -1.63214455e+01 | -2.83054724e+00 -1.96828480e+01 -1.63214455e+01 5 4.62771401e-01 1.86406094e+01 -2.12698329e+01 | 4.62771401e-01 1.86406094e+01 -2.12698329e+01 6 -1.17524925e+00 -1.93662271e+01 2.09403875e+01 | -1.17524925e+00 -1.93662271e+01 2.09403875e+01 7 3.54302508e+00 2.04084656e+01 1.66508910e+01 | 3.54302508e+00 2.04084656e+01 1.66508910e+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)) = 47.7133922442651 2^p V(r_1,...,r_N) = 47.713392244265194 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 -1.33425126e+01 7.10268372e-02 -1.27014647e+00 | -1.33425126e+01 7.10268372e-02 -1.27014647e+00 1 1.43239074e+01 -9.92069908e-01 -2.30727488e+00 | 1.43239074e+01 -9.92069908e-01 -2.30727488e+00 2 1.21473650e+01 1.50234258e+00 2.31311140e+00 | 1.21473650e+01 1.50234258e+00 2.31311140e+00 3 -1.31287598e+01 -5.81299513e-01 1.26430995e+00 | -1.31287598e+01 -5.81299513e-01 1.26430995e+00 4 -1.33425126e+01 7.10268372e-02 -1.27014647e+00 | -1.33425126e+01 7.10268372e-02 -1.27014647e+00 5 1.43239074e+01 -9.92069908e-01 -2.30727488e+00 | 1.43239074e+01 -9.92069908e-01 -2.30727488e+00 6 1.21473650e+01 1.50234258e+00 2.31311140e+00 | 1.21473650e+01 1.50234258e+00 2.31311140e+00 7 -1.31287598e+01 -5.81299513e-01 1.26430995e+00 | -1.31287598e+01 -5.81299513e-01 1.26430995e+00 8 -1.33425126e+01 7.10268372e-02 -1.27014647e+00 | -1.33425126e+01 7.10268372e-02 -1.27014647e+00 9 1.43239074e+01 -9.92069908e-01 -2.30727488e+00 | 1.43239074e+01 -9.92069908e-01 -2.30727488e+00 10 1.21473650e+01 1.50234258e+00 2.31311140e+00 | 1.21473650e+01 1.50234258e+00 2.31311140e+00 11 -1.31287598e+01 -5.81299513e-01 1.26430995e+00 | -1.31287598e+01 -5.81299513e-01 1.26430995e+00 12 -1.33425126e+01 7.10268372e-02 -1.27014647e+00 | -1.33425126e+01 7.10268372e-02 -1.27014647e+00 13 1.43239074e+01 -9.92069908e-01 -2.30727488e+00 | 1.43239074e+01 -9.92069908e-01 -2.30727488e+00 14 1.21473650e+01 1.50234258e+00 2.31311140e+00 | 1.21473650e+01 1.50234258e+00 2.31311140e+00 15 -1.31287598e+01 -5.81299513e-01 1.26430995e+00 | -1.31287598e+01 -5.81299513e-01 1.26430995e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 19.629916830810636 2^p V(r_1,...,r_N) = 19.62991683081062 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 -1.48290405e+01 -5.54897277e+00 -1.66873901e+01 | -1.48290405e+01 -5.54897277e+00 -1.66873901e+01 1 1.87598549e+01 4.04217314e+00 -1.97585111e+01 | 1.87598549e+01 4.04217314e+00 -1.97585111e+01 2 1.35615827e+01 -2.26025621e+00 1.52147694e+01 | 1.35615827e+01 -2.26025621e+00 1.52147694e+01 3 -1.74923971e+01 3.76705583e+00 2.12311319e+01 | -1.74923971e+01 3.76705583e+00 2.12311319e+01 4 -1.48290405e+01 -5.54897277e+00 -1.66873901e+01 | -1.48290405e+01 -5.54897277e+00 -1.66873901e+01 5 1.87598549e+01 4.04217314e+00 -1.97585111e+01 | 1.87598549e+01 4.04217314e+00 -1.97585111e+01 6 1.35615827e+01 -2.26025621e+00 1.52147694e+01 | 1.35615827e+01 -2.26025621e+00 1.52147694e+01 7 -1.74923971e+01 3.76705583e+00 2.12311319e+01 | -1.74923971e+01 3.76705583e+00 2.12311319e+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)) = 25.479015091169554 2^p V(r_1,...,r_N) = 25.479015091169554 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 -1.92397130e+01 -1.74783295e+01 -1.42918188e+00 | -1.92397130e+01 -1.74783295e+01 -1.42918188e+00 1 2.35421717e+01 1.74720394e+01 1.48716400e+00 | 2.35421717e+01 1.74720394e+01 1.48716400e+00 2 1.89262014e+01 -1.75171090e+01 -8.97056294e-01 | 1.89262014e+01 -1.75171090e+01 -8.97056294e-01 3 -2.32286601e+01 1.75233991e+01 8.39074172e-01 | -2.32286601e+01 1.75233991e+01 8.39074172e-01 4 -1.92397130e+01 -1.74783295e+01 -1.42918188e+00 | -1.92397130e+01 -1.74783295e+01 -1.42918188e+00 5 2.35421717e+01 1.74720394e+01 1.48716400e+00 | 2.35421717e+01 1.74720394e+01 1.48716400e+00 6 1.89262014e+01 -1.75171090e+01 -8.97056294e-01 | 1.89262014e+01 -1.75171090e+01 -8.97056294e-01 7 -2.32286601e+01 1.75233991e+01 8.39074172e-01 | -2.32286601e+01 1.75233991e+01 8.39074172e-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)) = 100.4014668308843 2^p V(r_1,...,r_N) = 100.4014668308844 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 1.82777273e+01 4.71716560e+00 -7.34022575e+00 | 1.82777273e+01 4.71716560e+00 -7.34022575e+00 1 -1.54015951e+01 1.60355729e+01 9.60763171e+00 | -1.54015951e+01 1.60355729e+01 9.60763171e+00 2 7.92182767e+00 -7.93097857e+00 -6.68395756e+00 | 7.92182767e+00 -7.93097857e+00 -6.68395756e+00 3 -1.07979599e+01 -1.28217599e+01 4.41655160e+00 | -1.07979599e+01 -1.28217599e+01 4.41655160e+00 4 1.82777273e+01 4.71716560e+00 -7.34022575e+00 | 1.82777273e+01 4.71716560e+00 -7.34022575e+00 5 -1.54015951e+01 1.60355729e+01 9.60763171e+00 | -1.54015951e+01 1.60355729e+01 9.60763171e+00 6 7.92182767e+00 -7.93097857e+00 -6.68395756e+00 | 7.92182767e+00 -7.93097857e+00 -6.68395756e+00 7 -1.07979599e+01 -1.28217599e+01 4.41655160e+00 | -1.07979599e+01 -1.28217599e+01 4.41655160e+00 8 1.82777273e+01 4.71716560e+00 -7.34022575e+00 | 1.82777273e+01 4.71716560e+00 -7.34022575e+00 9 -1.54015951e+01 1.60355729e+01 9.60763171e+00 | -1.54015951e+01 1.60355729e+01 9.60763171e+00 10 7.92182767e+00 -7.93097857e+00 -6.68395756e+00 | 7.92182767e+00 -7.93097857e+00 -6.68395756e+00 11 -1.07979599e+01 -1.28217599e+01 4.41655160e+00 | -1.07979599e+01 -1.28217599e+01 4.41655160e+00 12 1.82777273e+01 4.71716560e+00 -7.34022575e+00 | 1.82777273e+01 4.71716560e+00 -7.34022575e+00 13 -1.54015951e+01 1.60355729e+01 9.60763171e+00 | -1.54015951e+01 1.60355729e+01 9.60763171e+00 14 7.92182767e+00 -7.93097857e+00 -6.68395756e+00 | 7.92182767e+00 -7.93097857e+00 -6.68395756e+00 15 -1.07979599e+01 -1.28217599e+01 4.41655160e+00 | -1.07979599e+01 -1.28217599e+01 4.41655160e+00 16 1.82777273e+01 4.71716560e+00 -7.34022575e+00 | 1.82777273e+01 4.71716560e+00 -7.34022575e+00 17 -1.54015951e+01 1.60355729e+01 9.60763171e+00 | -1.54015951e+01 1.60355729e+01 9.60763171e+00 18 7.92182767e+00 -7.93097857e+00 -6.68395756e+00 | 7.92182767e+00 -7.93097857e+00 -6.68395756e+00 19 -1.07979599e+01 -1.28217599e+01 4.41655160e+00 | -1.07979599e+01 -1.28217599e+01 4.41655160e+00 20 1.82777273e+01 4.71716560e+00 -7.34022575e+00 | 1.82777273e+01 4.71716560e+00 -7.34022575e+00 21 -1.54015951e+01 1.60355729e+01 9.60763171e+00 | -1.54015951e+01 1.60355729e+01 9.60763171e+00 22 7.92182767e+00 -7.93097857e+00 -6.68395756e+00 | 7.92182767e+00 -7.93097857e+00 -6.68395756e+00 23 -1.07979599e+01 -1.28217599e+01 4.41655160e+00 | -1.07979599e+01 -1.28217599e+01 4.41655160e+00 24 1.82777273e+01 4.71716560e+00 -7.34022575e+00 | 1.82777273e+01 4.71716560e+00 -7.34022575e+00 25 -1.54015951e+01 1.60355729e+01 9.60763171e+00 | -1.54015951e+01 1.60355729e+01 9.60763171e+00 26 7.92182767e+00 -7.93097857e+00 -6.68395756e+00 | 7.92182767e+00 -7.93097857e+00 -6.68395756e+00 27 -1.07979599e+01 -1.28217599e+01 4.41655160e+00 | -1.07979599e+01 -1.28217599e+01 4.41655160e+00 28 1.82777273e+01 4.71716560e+00 -7.34022575e+00 | 1.82777273e+01 4.71716560e+00 -7.34022575e+00 29 -1.54015951e+01 1.60355729e+01 9.60763171e+00 | -1.54015951e+01 1.60355729e+01 9.60763171e+00 30 7.92182767e+00 -7.93097857e+00 -6.68395756e+00 | 7.92182767e+00 -7.93097857e+00 -6.68395756e+00 31 -1.07979599e+01 -1.28217599e+01 4.41655160e+00 | -1.07979599e+01 -1.28217599e+01 4.41655160e+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)) = -38.804955234611356 2^p V(r_1,...,r_N) = -38.80495523461134 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 -2.08181901e+00 -1.19347207e+01 -9.59035814e+00 | -2.08181901e+00 -1.19347207e+01 -9.59035814e+00 1 1.06508620e+00 5.67244985e+00 -1.00865155e+01 | 1.06508620e+00 5.67244985e+00 -1.00865155e+01 2 -1.07049553e-01 3.64923317e+00 8.22808610e+00 | -1.07049553e-01 3.64923317e+00 8.22808610e+00 3 1.12378237e+00 2.61303770e+00 1.14487876e+01 | 1.12378237e+00 2.61303770e+00 1.14487876e+01 4 -2.08181901e+00 -1.19347207e+01 -9.59035814e+00 | -2.08181901e+00 -1.19347207e+01 -9.59035814e+00 5 1.06508620e+00 5.67244985e+00 -1.00865155e+01 | 1.06508620e+00 5.67244985e+00 -1.00865155e+01 6 -1.07049553e-01 3.64923317e+00 8.22808610e+00 | -1.07049553e-01 3.64923317e+00 8.22808610e+00 7 1.12378237e+00 2.61303770e+00 1.14487876e+01 | 1.12378237e+00 2.61303770e+00 1.14487876e+01 8 -2.08181901e+00 -1.19347207e+01 -9.59035814e+00 | -2.08181901e+00 -1.19347207e+01 -9.59035814e+00 9 1.06508620e+00 5.67244985e+00 -1.00865155e+01 | 1.06508620e+00 5.67244985e+00 -1.00865155e+01 10 -1.07049553e-01 3.64923317e+00 8.22808610e+00 | -1.07049553e-01 3.64923317e+00 8.22808610e+00 11 1.12378237e+00 2.61303770e+00 1.14487876e+01 | 1.12378237e+00 2.61303770e+00 1.14487876e+01 12 -2.08181901e+00 -1.19347207e+01 -9.59035814e+00 | -2.08181901e+00 -1.19347207e+01 -9.59035814e+00 13 1.06508620e+00 5.67244985e+00 -1.00865155e+01 | 1.06508620e+00 5.67244985e+00 -1.00865155e+01 14 -1.07049553e-01 3.64923317e+00 8.22808610e+00 | -1.07049553e-01 3.64923317e+00 8.22808610e+00 15 1.12378237e+00 2.61303770e+00 1.14487876e+01 | 1.12378237e+00 2.61303770e+00 1.14487876e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -2.6056981664548173 2^p V(r_1,...,r_N) = -2.6056981664547836 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 -7.48758579e+00 -1.05186955e+01 -1.94552113e+01 | -7.48758579e+00 -1.05186955e+01 -1.94552113e+01 1 1.27242013e+01 1.30283001e+01 -4.45355073e+00 | 1.27242013e+01 1.30283001e+01 -4.45355073e+00 2 8.18707241e+00 -1.86558266e+01 1.58137722e+01 | 8.18707241e+00 -1.86558266e+01 1.58137722e+01 3 -1.34236879e+01 1.61462220e+01 8.09498975e+00 | -1.34236879e+01 1.61462220e+01 8.09498975e+00 4 -7.48758579e+00 -1.05186955e+01 -1.94552113e+01 | -7.48758579e+00 -1.05186955e+01 -1.94552113e+01 5 1.27242013e+01 1.30283001e+01 -4.45355073e+00 | 1.27242013e+01 1.30283001e+01 -4.45355073e+00 6 8.18707241e+00 -1.86558266e+01 1.58137722e+01 | 8.18707241e+00 -1.86558266e+01 1.58137722e+01 7 -1.34236879e+01 1.61462220e+01 8.09498975e+00 | -1.34236879e+01 1.61462220e+01 8.09498975e+00 8 -7.48758579e+00 -1.05186955e+01 -1.94552113e+01 | -7.48758579e+00 -1.05186955e+01 -1.94552113e+01 9 1.27242013e+01 1.30283001e+01 -4.45355073e+00 | 1.27242013e+01 1.30283001e+01 -4.45355073e+00 10 8.18707241e+00 -1.86558266e+01 1.58137722e+01 | 8.18707241e+00 -1.86558266e+01 1.58137722e+01 11 -1.34236879e+01 1.61462220e+01 8.09498975e+00 | -1.34236879e+01 1.61462220e+01 8.09498975e+00 12 -7.48758579e+00 -1.05186955e+01 -1.94552113e+01 | -7.48758579e+00 -1.05186955e+01 -1.94552113e+01 13 1.27242013e+01 1.30283001e+01 -4.45355073e+00 | 1.27242013e+01 1.30283001e+01 -4.45355073e+00 14 8.18707241e+00 -1.86558266e+01 1.58137722e+01 | 8.18707241e+00 -1.86558266e+01 1.58137722e+01 15 -1.34236879e+01 1.61462220e+01 8.09498975e+00 | -1.34236879e+01 1.61462220e+01 8.09498975e+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)) = -35.89218785858467 2^p V(r_1,...,r_N) = -35.89218785858466 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 -3.66683034e+00 -6.89493743e+00 -4.21594292e+00 | -3.66683034e+00 -6.89493743e+00 -4.21594292e+00 1 6.71756956e+00 4.48752761e+00 -4.04414402e+00 | 6.71756956e+00 4.48752761e+00 -4.04414402e+00 2 2.15920858e+00 -6.70006863e+00 4.18013058e+00 | 2.15920858e+00 -6.70006863e+00 4.18013058e+00 3 -5.20994780e+00 9.10747845e+00 4.07995637e+00 | -5.20994780e+00 9.10747845e+00 4.07995637e+00 4 -3.66683034e+00 -6.89493743e+00 -4.21594292e+00 | -3.66683034e+00 -6.89493743e+00 -4.21594292e+00 5 6.71756956e+00 4.48752761e+00 -4.04414402e+00 | 6.71756956e+00 4.48752761e+00 -4.04414402e+00 6 2.15920858e+00 -6.70006863e+00 4.18013058e+00 | 2.15920858e+00 -6.70006863e+00 4.18013058e+00 7 -5.20994780e+00 9.10747845e+00 4.07995637e+00 | -5.20994780e+00 9.10747845e+00 4.07995637e+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)) = -14.577068204744455 2^p V(r_1,...,r_N) = -14.57706820474445 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 -1.71764874e+01 -7.99593673e-01 -4.16617516e+00 | -1.71764874e+01 -7.99593673e-01 -4.16617516e+00 1 1.62113030e+01 2.22736434e+00 -7.45419447e-01 | 1.62113030e+01 2.22736434e+00 -7.45419447e-01 2 1.60741997e+01 1.43846566e+00 1.12790428e+00 | 1.60741997e+01 1.43846566e+00 1.12790428e+00 3 -1.51090153e+01 -2.86623633e+00 3.78369033e+00 | -1.51090153e+01 -2.86623633e+00 3.78369033e+00 4 -1.71764874e+01 -7.99593673e-01 -4.16617516e+00 | -1.71764874e+01 -7.99593673e-01 -4.16617516e+00 5 1.62113030e+01 2.22736434e+00 -7.45419447e-01 | 1.62113030e+01 2.22736434e+00 -7.45419447e-01 6 1.60741997e+01 1.43846566e+00 1.12790428e+00 | 1.60741997e+01 1.43846566e+00 1.12790428e+00 7 -1.51090153e+01 -2.86623633e+00 3.78369033e+00 | -1.51090153e+01 -2.86623633e+00 3.78369033e+00 8 -1.71764874e+01 -7.99593673e-01 -4.16617516e+00 | -1.71764874e+01 -7.99593673e-01 -4.16617516e+00 9 1.62113030e+01 2.22736434e+00 -7.45419447e-01 | 1.62113030e+01 2.22736434e+00 -7.45419447e-01 10 1.60741997e+01 1.43846566e+00 1.12790428e+00 | 1.60741997e+01 1.43846566e+00 1.12790428e+00 11 -1.51090153e+01 -2.86623633e+00 3.78369033e+00 | -1.51090153e+01 -2.86623633e+00 3.78369033e+00 12 -1.71764874e+01 -7.99593673e-01 -4.16617516e+00 | -1.71764874e+01 -7.99593673e-01 -4.16617516e+00 13 1.62113030e+01 2.22736434e+00 -7.45419447e-01 | 1.62113030e+01 2.22736434e+00 -7.45419447e-01 14 1.60741997e+01 1.43846566e+00 1.12790428e+00 | 1.60741997e+01 1.43846566e+00 1.12790428e+00 15 -1.51090153e+01 -2.86623633e+00 3.78369033e+00 | -1.51090153e+01 -2.86623633e+00 3.78369033e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -31.185368291043943 2^p V(r_1,...,r_N) = -31.185368291043947 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 -3.40954041e+00 -2.55926706e+00 4.11001685e+00 | -3.40954041e+00 -2.55926706e+00 4.11001685e+00 1 3.76956933e+00 -3.83355433e+00 -1.10164208e+01 | 3.76956933e+00 -3.83355433e+00 -1.10164208e+01 2 1.34596400e+00 1.16361674e+01 7.50422148e+00 | 1.34596400e+00 1.16361674e+01 7.50422148e+00 3 -1.70599292e+00 -5.24334604e+00 -5.97817501e-01 | -1.70599292e+00 -5.24334604e+00 -5.97817501e-01 4 -3.40954041e+00 -2.55926706e+00 4.11001685e+00 | -3.40954041e+00 -2.55926706e+00 4.11001685e+00 5 3.76956933e+00 -3.83355433e+00 -1.10164208e+01 | 3.76956933e+00 -3.83355433e+00 -1.10164208e+01 6 1.34596400e+00 1.16361674e+01 7.50422148e+00 | 1.34596400e+00 1.16361674e+01 7.50422148e+00 7 -1.70599292e+00 -5.24334604e+00 -5.97817501e-01 | -1.70599292e+00 -5.24334604e+00 -5.97817501e-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)) = -30.63156490671109 2^p V(r_1,...,r_N) = -30.631564906711084 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 -8.32973533e+00 -5.47393148e+00 -4.38854890e+00 | -8.32973533e+00 -5.47393148e+00 -4.38854890e+00 1 8.47739170e+00 7.22869223e+00 -5.44183052e+00 | 8.47739170e+00 7.22869223e+00 -5.44183052e+00 2 3.41409910e+00 -5.42180934e+00 6.46494272e+00 | 3.41409910e+00 -5.42180934e+00 6.46494272e+00 3 -3.56175548e+00 3.66704859e+00 3.36543670e+00 | -3.56175548e+00 3.66704859e+00 3.36543670e+00 4 -8.32973533e+00 -5.47393148e+00 -4.38854890e+00 | -8.32973533e+00 -5.47393148e+00 -4.38854890e+00 5 8.47739170e+00 7.22869223e+00 -5.44183052e+00 | 8.47739170e+00 7.22869223e+00 -5.44183052e+00 6 3.41409910e+00 -5.42180934e+00 6.46494272e+00 | 3.41409910e+00 -5.42180934e+00 6.46494272e+00 7 -3.56175548e+00 3.66704859e+00 3.36543670e+00 | -3.56175548e+00 3.66704859e+00 3.36543670e+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.