!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_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)) = -113.32610670953966 2^p V(r_1,...,r_N) = -113.3261067095395 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)) = -48.507761776585575 2^p V(r_1,...,r_N) = -48.50776177658555 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)) = -24.670105105527917 2^p V(r_1,...,r_N) = -24.670105105527924 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)) = -62.57030942375944 2^p V(r_1,...,r_N) = -62.57030942375942 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) = -33.16744250062525 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)) = 461.06809888928404 2^p V(r_1,...,r_N) = 461.06809888928314 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)) = 85.82323312271649 2^p V(r_1,...,r_N) = 85.82323312271643 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)) = 57.997473760651076 2^p V(r_1,...,r_N) = 57.997473760651225 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)) = 28.328815778050476 2^p V(r_1,...,r_N) = 28.328815778050473 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)) = 47.713392244265115 2^p V(r_1,...,r_N) = 47.7133922442652 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) = 19.629916830810632 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)) = 25.479015091169565 2^p V(r_1,...,r_N) = 25.479015091169572 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)) = 100.40146683088429 2^p V(r_1,...,r_N) = 100.40146683088436 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)) = -38.80495523461129 2^p V(r_1,...,r_N) = -38.8049552346113 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)) = -2.6056981664548093 2^p V(r_1,...,r_N) = -2.605698166454781 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)) = -35.892187858584656 2^p V(r_1,...,r_N) = -35.89218785858464 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)) = -14.577068204744458 2^p V(r_1,...,r_N) = -14.577068204744421 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)) = -31.185368291043932 2^p V(r_1,...,r_N) = -31.185368291043915 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) = -30.63156490671108 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.