Model Extended KIM ID = === Verification check vc-periodicity-support start (2019-02-28 21:56:47) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 Supported species : C Fe 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)) = 10402.5370588 2^p V(r_1,...,r_N) = 10402.5370588 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 -1.56229999e+01 -6.53852865e+01 3.76122420e+01 | -1.56229999e+01 -6.53852865e+01 3.76122420e+01 1 3.69899985e+01 1.05966993e+02 9.96245966e+01 | 3.69899985e+01 1.05966993e+02 9.96245966e+01 2 6.79743847e+01 -5.26097596e+01 -6.75013153e+01 | 6.79743847e+01 -5.26097596e+01 -6.75013153e+01 3 -8.93413833e+01 1.20280534e+01 -6.97355234e+01 | -8.93413833e+01 1.20280534e+01 -6.97355234e+01 4 -1.56229999e+01 -6.53852865e+01 3.76122420e+01 | -1.56229999e+01 -6.53852865e+01 3.76122420e+01 5 3.69899985e+01 1.05966993e+02 9.96245966e+01 | 3.69899985e+01 1.05966993e+02 9.96245966e+01 6 6.79743847e+01 -5.26097596e+01 -6.75013153e+01 | 6.79743847e+01 -5.26097596e+01 -6.75013153e+01 7 -8.93413833e+01 1.20280534e+01 -6.97355234e+01 | -8.93413833e+01 1.20280534e+01 -6.97355234e+01 8 -1.56229999e+01 -6.53852865e+01 3.76122420e+01 | -1.56229999e+01 -6.53852865e+01 3.76122420e+01 9 3.69899985e+01 1.05966993e+02 9.96245966e+01 | 3.69899985e+01 1.05966993e+02 9.96245966e+01 10 6.79743847e+01 -5.26097596e+01 -6.75013153e+01 | 6.79743847e+01 -5.26097596e+01 -6.75013153e+01 11 -8.93413833e+01 1.20280534e+01 -6.97355234e+01 | -8.93413833e+01 1.20280534e+01 -6.97355234e+01 12 -1.56229999e+01 -6.53852865e+01 3.76122420e+01 | -1.56229999e+01 -6.53852865e+01 3.76122420e+01 13 3.69899985e+01 1.05966993e+02 9.96245966e+01 | 3.69899985e+01 1.05966993e+02 9.96245966e+01 14 6.79743847e+01 -5.26097596e+01 -6.75013153e+01 | 6.79743847e+01 -5.26097596e+01 -6.75013153e+01 15 -8.93413833e+01 1.20280534e+01 -6.97355234e+01 | -8.93413833e+01 1.20280534e+01 -6.97355234e+01 16 -1.56229999e+01 -6.53852865e+01 3.76122420e+01 | -1.56229999e+01 -6.53852865e+01 3.76122420e+01 17 3.69899985e+01 1.05966993e+02 9.96245966e+01 | 3.69899985e+01 1.05966993e+02 9.96245966e+01 18 6.79743847e+01 -5.26097596e+01 -6.75013153e+01 | 6.79743847e+01 -5.26097596e+01 -6.75013153e+01 19 -8.93413833e+01 1.20280534e+01 -6.97355234e+01 | -8.93413833e+01 1.20280534e+01 -6.97355234e+01 20 -1.56229999e+01 -6.53852865e+01 3.76122420e+01 | -1.56229999e+01 -6.53852865e+01 3.76122420e+01 21 3.69899985e+01 1.05966993e+02 9.96245966e+01 | 3.69899985e+01 1.05966993e+02 9.96245966e+01 22 6.79743847e+01 -5.26097596e+01 -6.75013153e+01 | 6.79743847e+01 -5.26097596e+01 -6.75013153e+01 23 -8.93413833e+01 1.20280534e+01 -6.97355234e+01 | -8.93413833e+01 1.20280534e+01 -6.97355234e+01 24 -1.56229999e+01 -6.53852865e+01 3.76122420e+01 | -1.56229999e+01 -6.53852865e+01 3.76122420e+01 25 3.69899985e+01 1.05966993e+02 9.96245966e+01 | 3.69899985e+01 1.05966993e+02 9.96245966e+01 26 6.79743847e+01 -5.26097596e+01 -6.75013153e+01 | 6.79743847e+01 -5.26097596e+01 -6.75013153e+01 27 -8.93413833e+01 1.20280534e+01 -6.97355234e+01 | -8.93413833e+01 1.20280534e+01 -6.97355234e+01 28 -1.56229999e+01 -6.53852865e+01 3.76122420e+01 | -1.56229999e+01 -6.53852865e+01 3.76122420e+01 29 3.69899985e+01 1.05966993e+02 9.96245966e+01 | 3.69899985e+01 1.05966993e+02 9.96245966e+01 30 6.79743847e+01 -5.26097596e+01 -6.75013153e+01 | 6.79743847e+01 -5.26097596e+01 -6.75013153e+01 31 -8.93413833e+01 1.20280534e+01 -6.97355234e+01 | -8.93413833e+01 1.20280534e+01 -6.97355234e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 3213.6939484 2^p V(r_1,...,r_N) = 3213.6939484 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 7.35249333e+01 -6.13508658e+01 -5.67792141e+02 | 7.35249333e+01 -6.13508658e+01 -5.67792141e+02 1 1.93346076e+01 1.17642632e+02 -5.71897486e+02 | 1.93346076e+01 1.17642632e+02 -5.71897486e+02 2 -4.63585719e+01 -1.49472731e+02 5.38671781e+02 | -4.63585719e+01 -1.49472731e+02 5.38671781e+02 3 -4.65009689e+01 9.31809651e+01 6.01017846e+02 | -4.65009689e+01 9.31809651e+01 6.01017846e+02 4 7.35249333e+01 -6.13508658e+01 -5.67792141e+02 | 7.35249333e+01 -6.13508658e+01 -5.67792141e+02 5 1.93346076e+01 1.17642632e+02 -5.71897486e+02 | 1.93346076e+01 1.17642632e+02 -5.71897486e+02 6 -4.63585719e+01 -1.49472731e+02 5.38671781e+02 | -4.63585719e+01 -1.49472731e+02 5.38671781e+02 7 -4.65009689e+01 9.31809651e+01 6.01017846e+02 | -4.65009689e+01 9.31809651e+01 6.01017846e+02 8 7.35249333e+01 -6.13508658e+01 -5.67792141e+02 | 7.35249333e+01 -6.13508658e+01 -5.67792141e+02 9 1.93346076e+01 1.17642632e+02 -5.71897486e+02 | 1.93346076e+01 1.17642632e+02 -5.71897486e+02 10 -4.63585719e+01 -1.49472731e+02 5.38671781e+02 | -4.63585719e+01 -1.49472731e+02 5.38671781e+02 11 -4.65009689e+01 9.31809651e+01 6.01017846e+02 | -4.65009689e+01 9.31809651e+01 6.01017846e+02 12 7.35249333e+01 -6.13508658e+01 -5.67792141e+02 | 7.35249333e+01 -6.13508658e+01 -5.67792141e+02 13 1.93346076e+01 1.17642632e+02 -5.71897486e+02 | 1.93346076e+01 1.17642632e+02 -5.71897486e+02 14 -4.63585719e+01 -1.49472731e+02 5.38671781e+02 | -4.63585719e+01 -1.49472731e+02 5.38671781e+02 15 -4.65009689e+01 9.31809651e+01 6.01017846e+02 | -4.65009689e+01 9.31809651e+01 6.01017846e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 2390.11465648 2^p V(r_1,...,r_N) = 2390.11465648 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 -1.05342240e+02 -4.42063780e+02 9.68626923e+01 | -1.05342240e+02 -4.42063780e+02 9.68626923e+01 1 2.55636005e+02 4.52969985e+02 9.73788593e+01 | 2.55636005e+02 4.52969985e+02 9.73788593e+01 2 -2.01572688e+01 -5.12612388e+02 -5.07113279e+01 | -2.01572688e+01 -5.12612388e+02 -5.07113279e+01 3 -1.30136496e+02 5.01706182e+02 -1.43530224e+02 | -1.30136496e+02 5.01706182e+02 -1.43530224e+02 4 -1.05342240e+02 -4.42063780e+02 9.68626923e+01 | -1.05342240e+02 -4.42063780e+02 9.68626923e+01 5 2.55636005e+02 4.52969985e+02 9.73788593e+01 | 2.55636005e+02 4.52969985e+02 9.73788593e+01 6 -2.01572688e+01 -5.12612388e+02 -5.07113279e+01 | -2.01572688e+01 -5.12612388e+02 -5.07113279e+01 7 -1.30136496e+02 5.01706182e+02 -1.43530224e+02 | -1.30136496e+02 5.01706182e+02 -1.43530224e+02 8 -1.05342240e+02 -4.42063780e+02 9.68626923e+01 | -1.05342240e+02 -4.42063780e+02 9.68626923e+01 9 2.55636005e+02 4.52969985e+02 9.73788593e+01 | 2.55636005e+02 4.52969985e+02 9.73788593e+01 10 -2.01572688e+01 -5.12612388e+02 -5.07113279e+01 | -2.01572688e+01 -5.12612388e+02 -5.07113279e+01 11 -1.30136496e+02 5.01706182e+02 -1.43530224e+02 | -1.30136496e+02 5.01706182e+02 -1.43530224e+02 12 -1.05342240e+02 -4.42063780e+02 9.68626923e+01 | -1.05342240e+02 -4.42063780e+02 9.68626923e+01 13 2.55636005e+02 4.52969985e+02 9.73788593e+01 | 2.55636005e+02 4.52969985e+02 9.73788593e+01 14 -2.01572688e+01 -5.12612388e+02 -5.07113279e+01 | -2.01572688e+01 -5.12612388e+02 -5.07113279e+01 15 -1.30136496e+02 5.01706182e+02 -1.43530224e+02 | -1.30136496e+02 5.01706182e+02 -1.43530224e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 883.497813902 2^p V(r_1,...,r_N) = 883.497813902 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 -3.06749649e+01 -3.22898724e+02 -3.92887353e+02 | -3.06749649e+01 -3.22898724e+02 -3.92887353e+02 1 8.38878906e+01 3.59745493e+02 -3.16075090e+02 | 8.38878906e+01 3.59745493e+02 -3.16075090e+02 2 2.91719897e+01 -3.78845757e+02 3.54261916e+02 | 2.91719897e+01 -3.78845757e+02 3.54261916e+02 3 -8.23849154e+01 3.41998989e+02 3.54700527e+02 | -8.23849154e+01 3.41998989e+02 3.54700527e+02 4 -3.06749649e+01 -3.22898724e+02 -3.92887353e+02 | -3.06749649e+01 -3.22898724e+02 -3.92887353e+02 5 8.38878906e+01 3.59745493e+02 -3.16075090e+02 | 8.38878906e+01 3.59745493e+02 -3.16075090e+02 6 2.91719897e+01 -3.78845757e+02 3.54261916e+02 | 2.91719897e+01 -3.78845757e+02 3.54261916e+02 7 -8.23849154e+01 3.41998989e+02 3.54700527e+02 | -8.23849154e+01 3.41998989e+02 3.54700527e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 2800.33153456 2^p V(r_1,...,r_N) = 2800.33153456 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 -5.13120961e+02 -1.26006431e+01 7.67069299e+01 | -5.13120961e+02 -1.26006431e+01 7.67069299e+01 1 5.07723475e+02 -1.03831191e+02 7.03336955e+01 | 5.07723475e+02 -1.03831191e+02 7.03336955e+01 2 5.40221525e+02 8.15169632e+01 -6.19078970e+01 | 5.40221525e+02 8.15169632e+01 -6.19078970e+01 3 -5.34824039e+02 3.49148704e+01 -8.51327283e+01 | -5.34824039e+02 3.49148704e+01 -8.51327283e+01 4 -5.13120961e+02 -1.26006431e+01 7.67069299e+01 | -5.13120961e+02 -1.26006431e+01 7.67069299e+01 5 5.07723475e+02 -1.03831191e+02 7.03336955e+01 | 5.07723475e+02 -1.03831191e+02 7.03336955e+01 6 5.40221525e+02 8.15169632e+01 -6.19078970e+01 | 5.40221525e+02 8.15169632e+01 -6.19078970e+01 7 -5.34824039e+02 3.49148704e+01 -8.51327283e+01 | -5.34824039e+02 3.49148704e+01 -8.51327283e+01 8 -5.13120961e+02 -1.26006431e+01 7.67069299e+01 | -5.13120961e+02 -1.26006431e+01 7.67069299e+01 9 5.07723475e+02 -1.03831191e+02 7.03336955e+01 | 5.07723475e+02 -1.03831191e+02 7.03336955e+01 10 5.40221525e+02 8.15169632e+01 -6.19078970e+01 | 5.40221525e+02 8.15169632e+01 -6.19078970e+01 11 -5.34824039e+02 3.49148704e+01 -8.51327283e+01 | -5.34824039e+02 3.49148704e+01 -8.51327283e+01 12 -5.13120961e+02 -1.26006431e+01 7.67069299e+01 | -5.13120961e+02 -1.26006431e+01 7.67069299e+01 13 5.07723475e+02 -1.03831191e+02 7.03336955e+01 | 5.07723475e+02 -1.03831191e+02 7.03336955e+01 14 5.40221525e+02 8.15169632e+01 -6.19078970e+01 | 5.40221525e+02 8.15169632e+01 -6.19078970e+01 15 -5.34824039e+02 3.49148704e+01 -8.51327283e+01 | -5.34824039e+02 3.49148704e+01 -8.51327283e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 480.407450632 2^p V(r_1,...,r_N) = 480.407450632 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 -2.18284285e+02 -3.76635773e+01 -3.07377238e+02 | -2.18284285e+02 -3.76635773e+01 -3.07377238e+02 1 2.97753919e+02 2.97140325e+01 -2.34093986e+02 | 2.97753919e+02 2.97140325e+01 -2.34093986e+02 2 2.15595216e+02 -3.91747940e+01 3.17370695e+02 | 2.15595216e+02 -3.91747940e+01 3.17370695e+02 3 -2.95064850e+02 4.71243388e+01 2.24100529e+02 | -2.95064850e+02 4.71243388e+01 2.24100529e+02 4 -2.18284285e+02 -3.76635773e+01 -3.07377238e+02 | -2.18284285e+02 -3.76635773e+01 -3.07377238e+02 5 2.97753919e+02 2.97140325e+01 -2.34093986e+02 | 2.97753919e+02 2.97140325e+01 -2.34093986e+02 6 2.15595216e+02 -3.91747940e+01 3.17370695e+02 | 2.15595216e+02 -3.91747940e+01 3.17370695e+02 7 -2.95064850e+02 4.71243388e+01 2.24100529e+02 | -2.95064850e+02 4.71243388e+01 2.24100529e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 826.478775685 2^p V(r_1,...,r_N) = 826.478775685 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 -3.28120896e+02 -3.80394738e+02 -5.01805975e+00 | -3.28120896e+02 -3.80394738e+02 -5.01805975e+00 1 3.47384143e+02 3.53990310e+02 4.23697926e+01 | 3.47384143e+02 3.53990310e+02 4.23697926e+01 2 3.34509094e+02 -3.37335816e+02 -7.82849483e+01 | 3.34509094e+02 -3.37335816e+02 -7.82849483e+01 3 -3.53772341e+02 3.63740244e+02 4.09332154e+01 | -3.53772341e+02 3.63740244e+02 4.09332154e+01 4 -3.28120896e+02 -3.80394738e+02 -5.01805975e+00 | -3.28120896e+02 -3.80394738e+02 -5.01805975e+00 5 3.47384143e+02 3.53990310e+02 4.23697926e+01 | 3.47384143e+02 3.53990310e+02 4.23697926e+01 6 3.34509094e+02 -3.37335816e+02 -7.82849483e+01 | 3.34509094e+02 -3.37335816e+02 -7.82849483e+01 7 -3.53772341e+02 3.63740244e+02 4.09332154e+01 | -3.53772341e+02 3.63740244e+02 4.09332154e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTT (Configuration in file "config-Fe-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 12.931275709 2^p V(r_1,...,r_N) = 12.931275709 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 -2.51062313e+01 -3.70287183e+01 -1.89037863e+01 | -2.51062313e+01 -3.70287183e+01 -1.89037863e+01 1 3.24943234e+01 1.87496247e+01 -2.97131422e+01 | 3.24943234e+01 1.87496247e+01 -2.97131422e+01 2 9.95336005e+00 -9.45924082e+00 8.71983970e+00 | 9.95336005e+00 -9.45924082e+00 8.71983970e+00 3 -1.73414521e+01 2.77383344e+01 3.98970887e+01 | -1.73414521e+01 2.77383344e+01 3.98970887e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTF (Configuration in file "config-Fe-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.6764177466 2^p V(r_1,...,r_N) = -4.6764177466 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 -2.70087375e+00 -3.68836572e+00 -1.91462837e+00 | -2.70087375e+00 -3.68836572e+00 -1.91462837e+00 1 6.04949583e+00 5.39948728e+00 -1.03421720e+01 | 6.04949583e+00 5.39948728e+00 -1.03421720e+01 2 2.79616549e+00 -4.07771065e+00 3.77521167e+00 | 2.79616549e+00 -4.07771065e+00 3.77521167e+00 3 -6.14478758e+00 2.36658908e+00 8.48158868e+00 | -6.14478758e+00 2.36658908e+00 8.48158868e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFT (Configuration in file "config-Fe-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -6.01391956008 2^p V(r_1,...,r_N) = -6.01391956008 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.68255203e-01 9.95455865e-01 7.88748915e-01 | 9.68255203e-01 9.95455865e-01 7.88748915e-01 1 2.06500348e+00 8.93517093e-01 -5.56473557e+00 | 2.06500348e+00 8.93517093e-01 -5.56473557e+00 2 2.55070116e+00 -4.26886520e+00 1.03954666e+00 | 2.55070116e+00 -4.26886520e+00 1.03954666e+00 3 -5.58395985e+00 2.37989225e+00 3.73643999e+00 | -5.58395985e+00 2.37989225e+00 3.73643999e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFF (Configuration in file "config-Fe-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -5.72521478091 2^p V(r_1,...,r_N) = -5.72521478091 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 -5.31522513e+00 -6.42826012e+00 -3.87103202e+00 | -5.31522513e+00 -6.42826012e+00 -3.87103202e+00 1 6.10781464e+00 6.28381795e+00 -1.23650267e+00 | 6.10781464e+00 6.28381795e+00 -1.23650267e+00 2 2.09794170e+00 -1.66846337e+00 1.81733172e+00 | 2.09794170e+00 -1.66846337e+00 1.81733172e+00 3 -2.89053121e+00 1.81290554e+00 3.29020297e+00 | -2.89053121e+00 1.81290554e+00 3.29020297e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTT (Configuration in file "config-Fe-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -5.01963496204 2^p V(r_1,...,r_N) = -5.01963496204 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 -8.05779039e+00 -3.92818128e+00 -5.23410609e+00 | -8.05779039e+00 -3.92818128e+00 -5.23410609e+00 1 4.08345881e+00 1.58832323e+00 -4.19691195e+00 | 4.08345881e+00 1.58832323e+00 -4.19691195e+00 2 6.37217028e+00 3.88565901e-01 4.14767669e+00 | 6.37217028e+00 3.88565901e-01 4.14767669e+00 3 -2.39783870e+00 1.95129216e+00 5.28334135e+00 | -2.39783870e+00 1.95129216e+00 5.28334135e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTF (Configuration in file "config-Fe-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -7.13344675769 2^p V(r_1,...,r_N) = -7.13344675769 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 -1.47342975e+00 -9.38572483e-01 -1.01473407e-02 | -1.47342975e+00 -9.38572483e-01 -1.01473407e-02 1 2.36874842e+00 9.29282734e-01 -9.78977086e-01 | 2.36874842e+00 9.29282734e-01 -9.78977086e-01 2 4.84490959e-01 6.58775503e-02 -4.58025643e-02 | 4.84490959e-01 6.58775503e-02 -4.58025643e-02 3 -1.37980963e+00 -5.65878017e-02 1.03492699e+00 | -1.37980963e+00 -5.65878017e-02 1.03492699e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FFT (Configuration in file "config-Fe-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.16372718959 2^p V(r_1,...,r_N) = -3.16372718959 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 -5.66823048e+00 -8.06309243e+00 -1.30999343e+01 | -5.66823048e+00 -8.06309243e+00 -1.30999343e+01 1 4.38070203e+00 3.32927099e+00 -1.06567867e+00 | 4.38070203e+00 3.32927099e+00 -1.06567867e+00 2 7.17799508e+00 -5.50623572e+00 4.41718422e+00 | 7.17799508e+00 -5.50623572e+00 4.41718422e+00 3 -5.89046664e+00 1.02400572e+01 9.74842879e+00 | -5.89046664e+00 1.02400572e+01 9.74842879e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = TTT (Configuration in file "config-CFe-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = -8.80603090086 2^p V(r_1,...,r_N) = -8.80603090086 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 3.27620020e+00 6.11022943e-01 5.17978034e-01 | 3.27620020e+00 6.11022943e-01 5.17978034e-01 1 -3.51609453e+00 -2.40494759e+00 2.41254993e+00 | -3.51609453e+00 -2.40494759e+00 2.41254993e+00 2 -3.50971281e+00 1.93755710e+00 -2.00800621e+00 | -3.50971281e+00 1.93755710e+00 -2.00800621e+00 3 3.74960714e+00 -1.43632444e-01 -9.22521758e-01 | 3.74960714e+00 -1.43632444e-01 -9.22521758e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = TTF (Configuration in file "config-CFe-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = -8.60184783559 2^p V(r_1,...,r_N) = -8.60184783559 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 3.43815073e+00 5.13206105e+00 2.10365877e+00 | 3.43815073e+00 5.13206105e+00 2.10365877e+00 1 -4.08364500e+00 -7.44512674e+00 5.03801275e+00 | -4.08364500e+00 -7.44512674e+00 5.03801275e+00 2 -2.94029770e+00 4.43655034e+00 -2.40488355e+00 | -2.94029770e+00 4.43655034e+00 -2.40488355e+00 3 3.58579198e+00 -2.12348465e+00 -4.73678798e+00 | 3.58579198e+00 -2.12348465e+00 -4.73678798e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = TFT (Configuration in file "config-CFe-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = -8.62548284607 2^p V(r_1,...,r_N) = -8.62548284607 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 2.09340795e+00 1.86437568e+00 3.45683946e+00 | 2.09340795e+00 1.86437568e+00 3.45683946e+00 1 6.49420318e-01 -1.90242589e+00 1.69329128e+00 | 6.49420318e-01 -1.90242589e+00 1.69329128e+00 2 -8.80666264e-01 7.28559891e-01 -3.24246192e+00 | -8.80666264e-01 7.28559891e-01 -3.24246192e+00 3 -1.86216201e+00 -6.90509681e-01 -1.90766882e+00 | -1.86216201e+00 -6.90509681e-01 -1.90766882e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = TFF (Configuration in file "config-CFe-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -10.985103361 2^p V(r_1,...,r_N) = -10.985103361 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 3.62726040e+00 2.48818808e+00 1.87352401e+00 | 3.62726040e+00 2.48818808e+00 1.87352401e+00 1 -3.06562684e+00 -1.51003926e+00 1.57894756e+00 | -3.06562684e+00 -1.51003926e+00 1.57894756e+00 2 -3.52695239e+00 6.60432305e-01 -1.26939940e+00 | -3.52695239e+00 6.60432305e-01 -1.26939940e+00 3 2.96531883e+00 -1.63858113e+00 -2.18307218e+00 | 2.96531883e+00 -1.63858113e+00 -2.18307218e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = FTT (Configuration in file "config-CFe-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = -8.97252088993 2^p V(r_1,...,r_N) = -8.97252088993 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 7.12327729e+00 9.39152752e+00 1.85486098e+00 | 7.12327729e+00 9.39152752e+00 1.85486098e+00 1 -6.47563853e+00 -9.76740059e+00 7.13142385e+00 | -6.47563853e+00 -9.76740059e+00 7.13142385e+00 2 -2.20929786e-01 -2.45871898e-01 -4.81313396e+00 | -2.20929786e-01 -2.45871898e-01 -4.81313396e+00 3 -4.26708979e-01 6.21744961e-01 -4.17315087e+00 | -4.26708979e-01 6.21744961e-01 -4.17315087e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = FTF (Configuration in file "config-CFe-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = -8.69346297909 2^p V(r_1,...,r_N) = -8.69346297909 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 3.94736109e+00 2.82249682e+00 2.30523734e+00 | 3.94736109e+00 2.82249682e+00 2.30523734e+00 1 -3.82584662e+00 3.55189285e+00 -4.15558936e+00 | -3.82584662e+00 3.55189285e+00 -4.15558936e+00 2 -3.80774187e+00 -4.01652920e+00 4.66820250e+00 | -3.80774187e+00 -4.01652920e+00 4.66820250e+00 3 3.68622739e+00 -2.35786047e+00 -2.81785048e+00 | 3.68622739e+00 -2.35786047e+00 -2.81785048e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = FFT (Configuration in file "config-CFe-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -9.14453011646 2^p V(r_1,...,r_N) = -9.14453011646 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 2.76459401e+00 4.01593673e+00 3.06399857e+00 | 2.76459401e+00 4.01593673e+00 3.06399857e+00 1 -2.32284682e+00 -4.41766416e+00 2.48081611e+00 | -2.32284682e+00 -4.41766416e+00 2.48081611e+00 2 -4.38774791e+00 4.90442257e+00 -3.61771528e+00 | -4.38774791e+00 4.90442257e+00 -3.61771528e+00 3 3.94600072e+00 -4.50269514e+00 -1.92709940e+00 | 3.94600072e+00 -4.50269514e+00 -1.92709940e+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. === Verification check vc-periodicity-support end (2019-02-28 21:59:13) ===