!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_BonnyPasianotMalerba_2009_FeNi__MO_267721408934_005 Supported species : Fe Ni random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTT (Configuration in file "config-Fe-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)) = -13.40199470233424 2^p V(r_1,...,r_N) = -13.40199470233403 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 1.59955656e+01 -1.67129935e+01 -1.43985561e+00 | 1.59955656e+01 -1.67129935e+01 -1.43985561e+00 1 -2.68572003e+01 1.60695064e+01 -9.94926540e+00 | -2.68572003e+01 1.60695064e+01 -9.94926540e+00 2 -3.47770721e+00 -4.92454133e+00 -2.56494756e+00 | -3.47770721e+00 -4.92454133e+00 -2.56494756e+00 3 1.43393420e+01 5.56802837e+00 1.39540686e+01 | 1.43393420e+01 5.56802837e+00 1.39540686e+01 4 1.59955656e+01 -1.67129935e+01 -1.43985561e+00 | 1.59955656e+01 -1.67129935e+01 -1.43985561e+00 5 -2.68572003e+01 1.60695064e+01 -9.94926540e+00 | -2.68572003e+01 1.60695064e+01 -9.94926540e+00 6 -3.47770721e+00 -4.92454133e+00 -2.56494756e+00 | -3.47770721e+00 -4.92454133e+00 -2.56494756e+00 7 1.43393420e+01 5.56802837e+00 1.39540686e+01 | 1.43393420e+01 5.56802837e+00 1.39540686e+01 8 1.59955656e+01 -1.67129935e+01 -1.43985561e+00 | 1.59955656e+01 -1.67129935e+01 -1.43985561e+00 9 -2.68572003e+01 1.60695064e+01 -9.94926540e+00 | -2.68572003e+01 1.60695064e+01 -9.94926540e+00 10 -3.47770721e+00 -4.92454133e+00 -2.56494756e+00 | -3.47770721e+00 -4.92454133e+00 -2.56494756e+00 11 1.43393420e+01 5.56802837e+00 1.39540686e+01 | 1.43393420e+01 5.56802837e+00 1.39540686e+01 12 1.59955656e+01 -1.67129935e+01 -1.43985561e+00 | 1.59955656e+01 -1.67129935e+01 -1.43985561e+00 13 -2.68572003e+01 1.60695064e+01 -9.94926540e+00 | -2.68572003e+01 1.60695064e+01 -9.94926540e+00 14 -3.47770721e+00 -4.92454133e+00 -2.56494756e+00 | -3.47770721e+00 -4.92454133e+00 -2.56494756e+00 15 1.43393420e+01 5.56802837e+00 1.39540686e+01 | 1.43393420e+01 5.56802837e+00 1.39540686e+01 16 1.59955656e+01 -1.67129935e+01 -1.43985561e+00 | 1.59955656e+01 -1.67129935e+01 -1.43985561e+00 17 -2.68572003e+01 1.60695064e+01 -9.94926540e+00 | -2.68572003e+01 1.60695064e+01 -9.94926540e+00 18 -3.47770721e+00 -4.92454133e+00 -2.56494756e+00 | -3.47770721e+00 -4.92454133e+00 -2.56494756e+00 19 1.43393420e+01 5.56802837e+00 1.39540686e+01 | 1.43393420e+01 5.56802837e+00 1.39540686e+01 20 1.59955656e+01 -1.67129935e+01 -1.43985561e+00 | 1.59955656e+01 -1.67129935e+01 -1.43985561e+00 21 -2.68572003e+01 1.60695064e+01 -9.94926540e+00 | -2.68572003e+01 1.60695064e+01 -9.94926540e+00 22 -3.47770721e+00 -4.92454133e+00 -2.56494756e+00 | -3.47770721e+00 -4.92454133e+00 -2.56494756e+00 23 1.43393420e+01 5.56802837e+00 1.39540686e+01 | 1.43393420e+01 5.56802837e+00 1.39540686e+01 24 1.59955656e+01 -1.67129935e+01 -1.43985561e+00 | 1.59955656e+01 -1.67129935e+01 -1.43985561e+00 25 -2.68572003e+01 1.60695064e+01 -9.94926540e+00 | -2.68572003e+01 1.60695064e+01 -9.94926540e+00 26 -3.47770721e+00 -4.92454133e+00 -2.56494756e+00 | -3.47770721e+00 -4.92454133e+00 -2.56494756e+00 27 1.43393420e+01 5.56802837e+00 1.39540686e+01 | 1.43393420e+01 5.56802837e+00 1.39540686e+01 28 1.59955656e+01 -1.67129935e+01 -1.43985561e+00 | 1.59955656e+01 -1.67129935e+01 -1.43985561e+00 29 -2.68572003e+01 1.60695064e+01 -9.94926540e+00 | -2.68572003e+01 1.60695064e+01 -9.94926540e+00 30 -3.47770721e+00 -4.92454133e+00 -2.56494756e+00 | -3.47770721e+00 -4.92454133e+00 -2.56494756e+00 31 1.43393420e+01 5.56802837e+00 1.39540686e+01 | 1.43393420e+01 5.56802837e+00 1.39540686e+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=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)) = -6.820873444885199 2^p V(r_1,...,r_N) = -6.820873444885231 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 -8.91530000e+00 -3.56309767e+00 -1.91766239e+01 | -8.91530000e+00 -3.56309767e+00 -1.91766239e+01 1 1.95196773e+00 6.43843491e-01 -9.64951351e+00 | 1.95196773e+00 6.43843491e-01 -9.64951351e+00 2 1.52623724e+01 -6.10498578e+00 1.64372424e+01 | 1.52623724e+01 -6.10498578e+00 1.64372424e+01 3 -8.29904018e+00 9.02423996e+00 1.23888950e+01 | -8.29904018e+00 9.02423996e+00 1.23888950e+01 4 -8.91530000e+00 -3.56309767e+00 -1.91766239e+01 | -8.91530000e+00 -3.56309767e+00 -1.91766239e+01 5 1.95196773e+00 6.43843491e-01 -9.64951351e+00 | 1.95196773e+00 6.43843491e-01 -9.64951351e+00 6 1.52623724e+01 -6.10498578e+00 1.64372424e+01 | 1.52623724e+01 -6.10498578e+00 1.64372424e+01 7 -8.29904018e+00 9.02423996e+00 1.23888950e+01 | -8.29904018e+00 9.02423996e+00 1.23888950e+01 8 -8.91530000e+00 -3.56309767e+00 -1.91766239e+01 | -8.91530000e+00 -3.56309767e+00 -1.91766239e+01 9 1.95196773e+00 6.43843491e-01 -9.64951351e+00 | 1.95196773e+00 6.43843491e-01 -9.64951351e+00 10 1.52623724e+01 -6.10498578e+00 1.64372424e+01 | 1.52623724e+01 -6.10498578e+00 1.64372424e+01 11 -8.29904018e+00 9.02423996e+00 1.23888950e+01 | -8.29904018e+00 9.02423996e+00 1.23888950e+01 12 -8.91530000e+00 -3.56309767e+00 -1.91766239e+01 | -8.91530000e+00 -3.56309767e+00 -1.91766239e+01 13 1.95196773e+00 6.43843491e-01 -9.64951351e+00 | 1.95196773e+00 6.43843491e-01 -9.64951351e+00 14 1.52623724e+01 -6.10498578e+00 1.64372424e+01 | 1.52623724e+01 -6.10498578e+00 1.64372424e+01 15 -8.29904018e+00 9.02423996e+00 1.23888950e+01 | -8.29904018e+00 9.02423996e+00 1.23888950e+01 ------------------------------------------------------------------------------------------------------------------------ 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=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)) = 4.954772822510203 2^p V(r_1,...,r_N) = 4.954772822510166 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 1.13031374e+01 -1.72185065e+01 -1.22272361e+01 | 1.13031374e+01 -1.72185065e+01 -1.22272361e+01 1 -1.36025983e+01 1.38729334e+01 -2.57799346e+00 | -1.36025983e+01 1.38729334e+01 -2.57799346e+00 2 -1.81982998e+01 -2.06856438e+01 5.25900738e+00 | -1.81982998e+01 -2.06856438e+01 5.25900738e+00 3 2.04977607e+01 2.40312168e+01 9.54622220e+00 | 2.04977607e+01 2.40312168e+01 9.54622220e+00 4 1.13031374e+01 -1.72185065e+01 -1.22272361e+01 | 1.13031374e+01 -1.72185065e+01 -1.22272361e+01 5 -1.36025983e+01 1.38729334e+01 -2.57799346e+00 | -1.36025983e+01 1.38729334e+01 -2.57799346e+00 6 -1.81982998e+01 -2.06856438e+01 5.25900738e+00 | -1.81982998e+01 -2.06856438e+01 5.25900738e+00 7 2.04977607e+01 2.40312168e+01 9.54622220e+00 | 2.04977607e+01 2.40312168e+01 9.54622220e+00 8 1.13031374e+01 -1.72185065e+01 -1.22272361e+01 | 1.13031374e+01 -1.72185065e+01 -1.22272361e+01 9 -1.36025983e+01 1.38729334e+01 -2.57799346e+00 | -1.36025983e+01 1.38729334e+01 -2.57799346e+00 10 -1.81982998e+01 -2.06856438e+01 5.25900738e+00 | -1.81982998e+01 -2.06856438e+01 5.25900738e+00 11 2.04977607e+01 2.40312168e+01 9.54622220e+00 | 2.04977607e+01 2.40312168e+01 9.54622220e+00 12 1.13031374e+01 -1.72185065e+01 -1.22272361e+01 | 1.13031374e+01 -1.72185065e+01 -1.22272361e+01 13 -1.36025983e+01 1.38729334e+01 -2.57799346e+00 | -1.36025983e+01 1.38729334e+01 -2.57799346e+00 14 -1.81982998e+01 -2.06856438e+01 5.25900738e+00 | -1.81982998e+01 -2.06856438e+01 5.25900738e+00 15 2.04977607e+01 2.40312168e+01 9.54622220e+00 | 2.04977607e+01 2.40312168e+01 9.54622220e+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=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)) = -1.9051332933314535 2^p V(r_1,...,r_N) = -1.9051332933314518 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 9.32893180e+00 -1.75248096e+01 -1.02650552e+01 | 9.32893180e+00 -1.75248096e+01 -1.02650552e+01 1 -1.14895847e+01 1.46891551e+01 -9.29483615e+00 | -1.14895847e+01 1.46891551e+01 -9.29483615e+00 2 -1.03476610e+01 -1.28391898e+01 9.16747766e+00 | -1.03476610e+01 -1.28391898e+01 9.16747766e+00 3 1.25083139e+01 1.56748444e+01 1.03924137e+01 | 1.25083139e+01 1.56748444e+01 1.03924137e+01 4 9.32893180e+00 -1.75248096e+01 -1.02650552e+01 | 9.32893180e+00 -1.75248096e+01 -1.02650552e+01 5 -1.14895847e+01 1.46891551e+01 -9.29483615e+00 | -1.14895847e+01 1.46891551e+01 -9.29483615e+00 6 -1.03476610e+01 -1.28391898e+01 9.16747766e+00 | -1.03476610e+01 -1.28391898e+01 9.16747766e+00 7 1.25083139e+01 1.56748444e+01 1.03924137e+01 | 1.25083139e+01 1.56748444e+01 1.03924137e+01 ------------------------------------------------------------------------------------------------------------------------ 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=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)) = 4.568301802732301 2^p V(r_1,...,r_N) = 4.568301802732254 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 -1.04008122e+01 -3.84828390e+00 -4.50810211e+00 | -1.04008122e+01 -3.84828390e+00 -4.50810211e+00 1 7.90989848e+00 -2.04173235e+01 1.71991512e+01 | 7.90989848e+00 -2.04173235e+01 1.71991512e+01 2 1.32825211e+01 2.18122656e+01 -2.12869239e+01 | 1.32825211e+01 2.18122656e+01 -2.12869239e+01 3 -1.07916074e+01 2.45334178e+00 8.59587484e+00 | -1.07916074e+01 2.45334178e+00 8.59587484e+00 4 -1.04008122e+01 -3.84828390e+00 -4.50810211e+00 | -1.04008122e+01 -3.84828390e+00 -4.50810211e+00 5 7.90989848e+00 -2.04173235e+01 1.71991512e+01 | 7.90989848e+00 -2.04173235e+01 1.71991512e+01 6 1.32825211e+01 2.18122656e+01 -2.12869239e+01 | 1.32825211e+01 2.18122656e+01 -2.12869239e+01 7 -1.07916074e+01 2.45334178e+00 8.59587484e+00 | -1.07916074e+01 2.45334178e+00 8.59587484e+00 8 -1.04008122e+01 -3.84828390e+00 -4.50810211e+00 | -1.04008122e+01 -3.84828390e+00 -4.50810211e+00 9 7.90989848e+00 -2.04173235e+01 1.71991512e+01 | 7.90989848e+00 -2.04173235e+01 1.71991512e+01 10 1.32825211e+01 2.18122656e+01 -2.12869239e+01 | 1.32825211e+01 2.18122656e+01 -2.12869239e+01 11 -1.07916074e+01 2.45334178e+00 8.59587484e+00 | -1.07916074e+01 2.45334178e+00 8.59587484e+00 12 -1.04008122e+01 -3.84828390e+00 -4.50810211e+00 | -1.04008122e+01 -3.84828390e+00 -4.50810211e+00 13 7.90989848e+00 -2.04173235e+01 1.71991512e+01 | 7.90989848e+00 -2.04173235e+01 1.71991512e+01 14 1.32825211e+01 2.18122656e+01 -2.12869239e+01 | 1.32825211e+01 2.18122656e+01 -2.12869239e+01 15 -1.07916074e+01 2.45334178e+00 8.59587484e+00 | -1.07916074e+01 2.45334178e+00 8.59587484e+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=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4.614532176947158 2^p V(r_1,...,r_N) = 4.6145321769471535 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 -1.83601708e+01 3.48113291e+00 -1.73999886e+01 | -1.83601708e+01 3.48113291e+00 -1.73999886e+01 1 1.07891713e+01 -1.54571243e+01 -2.09634559e+01 | 1.07891713e+01 -1.54571243e+01 -2.09634559e+01 2 2.05036067e+01 1.84017555e+01 2.83622990e+01 | 2.05036067e+01 1.84017555e+01 2.83622990e+01 3 -1.29326072e+01 -6.42576410e+00 1.00011455e+01 | -1.29326072e+01 -6.42576410e+00 1.00011455e+01 4 -1.83601708e+01 3.48113291e+00 -1.73999886e+01 | -1.83601708e+01 3.48113291e+00 -1.73999886e+01 5 1.07891713e+01 -1.54571243e+01 -2.09634559e+01 | 1.07891713e+01 -1.54571243e+01 -2.09634559e+01 6 2.05036067e+01 1.84017555e+01 2.83622990e+01 | 2.05036067e+01 1.84017555e+01 2.83622990e+01 7 -1.29326072e+01 -6.42576410e+00 1.00011455e+01 | -1.29326072e+01 -6.42576410e+00 1.00011455e+01 ------------------------------------------------------------------------------------------------------------------------ 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=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)) = 24.649573228459587 2^p V(r_1,...,r_N) = 24.649573228459605 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 -2.99372474e+01 -1.66789164e+01 2.74464576e+01 | -2.99372474e+01 -1.66789164e+01 2.74464576e+01 1 2.15425465e+01 1.66896028e+01 -1.48991247e+01 | 2.15425465e+01 1.66896028e+01 -1.48991247e+01 2 4.75225611e+01 -2.85238083e+01 -1.55615986e+01 | 4.75225611e+01 -2.85238083e+01 -1.55615986e+01 3 -3.91278603e+01 2.85131219e+01 3.01426559e+00 | -3.91278603e+01 2.85131219e+01 3.01426559e+00 4 -2.99372474e+01 -1.66789164e+01 2.74464576e+01 | -2.99372474e+01 -1.66789164e+01 2.74464576e+01 5 2.15425465e+01 1.66896028e+01 -1.48991247e+01 | 2.15425465e+01 1.66896028e+01 -1.48991247e+01 6 4.75225611e+01 -2.85238083e+01 -1.55615986e+01 | 4.75225611e+01 -2.85238083e+01 -1.55615986e+01 7 -3.91278603e+01 2.85131219e+01 3.01426559e+00 | -3.91278603e+01 2.85131219e+01 3.01426559e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTT (Configuration in file "config-Ni-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -24.34755707377753 2^p V(r_1,...,r_N) = -24.3475570737769 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 -1.72381227e+01 -3.20524817e+00 -3.05131572e+00 | -1.72381227e+01 -3.20524817e+00 -3.05131572e+00 1 1.10647483e+00 -8.74364087e+00 -1.15110373e+00 | 1.10647483e+00 -8.74364087e+00 -1.15110373e+00 2 1.62827003e+01 2.19586765e+00 8.11079504e+00 | 1.62827003e+01 2.19586765e+00 8.11079504e+00 3 -1.51052386e-01 9.75302138e+00 -3.90837560e+00 | -1.51052386e-01 9.75302138e+00 -3.90837560e+00 4 -1.72381227e+01 -3.20524817e+00 -3.05131572e+00 | -1.72381227e+01 -3.20524817e+00 -3.05131572e+00 5 1.10647483e+00 -8.74364087e+00 -1.15110373e+00 | 1.10647483e+00 -8.74364087e+00 -1.15110373e+00 6 1.62827003e+01 2.19586765e+00 8.11079504e+00 | 1.62827003e+01 2.19586765e+00 8.11079504e+00 7 -1.51052386e-01 9.75302138e+00 -3.90837560e+00 | -1.51052386e-01 9.75302138e+00 -3.90837560e+00 8 -1.72381227e+01 -3.20524817e+00 -3.05131572e+00 | -1.72381227e+01 -3.20524817e+00 -3.05131572e+00 9 1.10647483e+00 -8.74364087e+00 -1.15110373e+00 | 1.10647483e+00 -8.74364087e+00 -1.15110373e+00 10 1.62827003e+01 2.19586765e+00 8.11079504e+00 | 1.62827003e+01 2.19586765e+00 8.11079504e+00 11 -1.51052386e-01 9.75302138e+00 -3.90837560e+00 | -1.51052386e-01 9.75302138e+00 -3.90837560e+00 12 -1.72381227e+01 -3.20524817e+00 -3.05131572e+00 | -1.72381227e+01 -3.20524817e+00 -3.05131572e+00 13 1.10647483e+00 -8.74364087e+00 -1.15110373e+00 | 1.10647483e+00 -8.74364087e+00 -1.15110373e+00 14 1.62827003e+01 2.19586765e+00 8.11079504e+00 | 1.62827003e+01 2.19586765e+00 8.11079504e+00 15 -1.51052386e-01 9.75302138e+00 -3.90837560e+00 | -1.51052386e-01 9.75302138e+00 -3.90837560e+00 16 -1.72381227e+01 -3.20524817e+00 -3.05131572e+00 | -1.72381227e+01 -3.20524817e+00 -3.05131572e+00 17 1.10647483e+00 -8.74364087e+00 -1.15110373e+00 | 1.10647483e+00 -8.74364087e+00 -1.15110373e+00 18 1.62827003e+01 2.19586765e+00 8.11079504e+00 | 1.62827003e+01 2.19586765e+00 8.11079504e+00 19 -1.51052386e-01 9.75302138e+00 -3.90837560e+00 | -1.51052386e-01 9.75302138e+00 -3.90837560e+00 20 -1.72381227e+01 -3.20524817e+00 -3.05131572e+00 | -1.72381227e+01 -3.20524817e+00 -3.05131572e+00 21 1.10647483e+00 -8.74364087e+00 -1.15110373e+00 | 1.10647483e+00 -8.74364087e+00 -1.15110373e+00 22 1.62827003e+01 2.19586765e+00 8.11079504e+00 | 1.62827003e+01 2.19586765e+00 8.11079504e+00 23 -1.51052386e-01 9.75302138e+00 -3.90837560e+00 | -1.51052386e-01 9.75302138e+00 -3.90837560e+00 24 -1.72381227e+01 -3.20524817e+00 -3.05131572e+00 | -1.72381227e+01 -3.20524817e+00 -3.05131572e+00 25 1.10647483e+00 -8.74364087e+00 -1.15110373e+00 | 1.10647483e+00 -8.74364087e+00 -1.15110373e+00 26 1.62827003e+01 2.19586765e+00 8.11079504e+00 | 1.62827003e+01 2.19586765e+00 8.11079504e+00 27 -1.51052386e-01 9.75302138e+00 -3.90837560e+00 | -1.51052386e-01 9.75302138e+00 -3.90837560e+00 28 -1.72381227e+01 -3.20524817e+00 -3.05131572e+00 | -1.72381227e+01 -3.20524817e+00 -3.05131572e+00 29 1.10647483e+00 -8.74364087e+00 -1.15110373e+00 | 1.10647483e+00 -8.74364087e+00 -1.15110373e+00 30 1.62827003e+01 2.19586765e+00 8.11079504e+00 | 1.62827003e+01 2.19586765e+00 8.11079504e+00 31 -1.51052386e-01 9.75302138e+00 -3.90837560e+00 | -1.51052386e-01 9.75302138e+00 -3.90837560e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTF (Configuration in file "config-Ni-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)) = 5.656827677042236 2^p V(r_1,...,r_N) = 5.656827677042216 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 -8.28499041e+00 5.00601497e+00 -1.79935193e+01 | -8.28499041e+00 5.00601497e+00 -1.79935193e+01 1 1.12159523e+01 -7.70717686e+00 -2.16243106e+01 | 1.12159523e+01 -7.70717686e+00 -2.16243106e+01 2 -4.80489804e+00 1.85318092e+01 1.85490999e+01 | -4.80489804e+00 1.85318092e+01 1.85490999e+01 3 1.87393615e+00 -1.58306473e+01 2.10687299e+01 | 1.87393615e+00 -1.58306473e+01 2.10687299e+01 4 -8.28499041e+00 5.00601497e+00 -1.79935193e+01 | -8.28499041e+00 5.00601497e+00 -1.79935193e+01 5 1.12159523e+01 -7.70717686e+00 -2.16243106e+01 | 1.12159523e+01 -7.70717686e+00 -2.16243106e+01 6 -4.80489804e+00 1.85318092e+01 1.85490999e+01 | -4.80489804e+00 1.85318092e+01 1.85490999e+01 7 1.87393615e+00 -1.58306473e+01 2.10687299e+01 | 1.87393615e+00 -1.58306473e+01 2.10687299e+01 8 -8.28499041e+00 5.00601497e+00 -1.79935193e+01 | -8.28499041e+00 5.00601497e+00 -1.79935193e+01 9 1.12159523e+01 -7.70717686e+00 -2.16243106e+01 | 1.12159523e+01 -7.70717686e+00 -2.16243106e+01 10 -4.80489804e+00 1.85318092e+01 1.85490999e+01 | -4.80489804e+00 1.85318092e+01 1.85490999e+01 11 1.87393615e+00 -1.58306473e+01 2.10687299e+01 | 1.87393615e+00 -1.58306473e+01 2.10687299e+01 12 -8.28499041e+00 5.00601497e+00 -1.79935193e+01 | -8.28499041e+00 5.00601497e+00 -1.79935193e+01 13 1.12159523e+01 -7.70717686e+00 -2.16243106e+01 | 1.12159523e+01 -7.70717686e+00 -2.16243106e+01 14 -4.80489804e+00 1.85318092e+01 1.85490999e+01 | -4.80489804e+00 1.85318092e+01 1.85490999e+01 15 1.87393615e+00 -1.58306473e+01 2.10687299e+01 | 1.87393615e+00 -1.58306473e+01 2.10687299e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFT (Configuration in file "config-Ni-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)) = 123.3493893485338 2^p V(r_1,...,r_N) = 123.34938934853393 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 2.59059290e+01 -5.91933830e+01 -6.67606062e+01 | 2.59059290e+01 -5.91933830e+01 -6.67606062e+01 1 -1.13943674e+01 2.02696395e+01 -4.01536819e+00 | -1.13943674e+01 2.02696395e+01 -4.01536819e+00 2 -6.27630588e+01 -5.25604267e+01 2.36837427e+01 | -6.27630588e+01 -5.25604267e+01 2.36837427e+01 3 4.82514971e+01 9.14841702e+01 4.70922317e+01 | 4.82514971e+01 9.14841702e+01 4.70922317e+01 4 2.59059290e+01 -5.91933830e+01 -6.67606062e+01 | 2.59059290e+01 -5.91933830e+01 -6.67606062e+01 5 -1.13943674e+01 2.02696395e+01 -4.01536819e+00 | -1.13943674e+01 2.02696395e+01 -4.01536819e+00 6 -6.27630588e+01 -5.25604267e+01 2.36837427e+01 | -6.27630588e+01 -5.25604267e+01 2.36837427e+01 7 4.82514971e+01 9.14841702e+01 4.70922317e+01 | 4.82514971e+01 9.14841702e+01 4.70922317e+01 8 2.59059290e+01 -5.91933830e+01 -6.67606062e+01 | 2.59059290e+01 -5.91933830e+01 -6.67606062e+01 9 -1.13943674e+01 2.02696395e+01 -4.01536819e+00 | -1.13943674e+01 2.02696395e+01 -4.01536819e+00 10 -6.27630588e+01 -5.25604267e+01 2.36837427e+01 | -6.27630588e+01 -5.25604267e+01 2.36837427e+01 11 4.82514971e+01 9.14841702e+01 4.70922317e+01 | 4.82514971e+01 9.14841702e+01 4.70922317e+01 12 2.59059290e+01 -5.91933830e+01 -6.67606062e+01 | 2.59059290e+01 -5.91933830e+01 -6.67606062e+01 13 -1.13943674e+01 2.02696395e+01 -4.01536819e+00 | -1.13943674e+01 2.02696395e+01 -4.01536819e+00 14 -6.27630588e+01 -5.25604267e+01 2.36837427e+01 | -6.27630588e+01 -5.25604267e+01 2.36837427e+01 15 4.82514971e+01 9.14841702e+01 4.70922317e+01 | 4.82514971e+01 9.14841702e+01 4.70922317e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFF (Configuration in file "config-Ni-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)) = 1.018916136369938 2^p V(r_1,...,r_N) = 1.0189161363699533 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 9.58291662e+00 -2.14609909e+01 -1.09268920e+01 | 9.58291662e+00 -2.14609909e+01 -1.09268920e+01 1 -1.58701259e+01 1.70192846e+01 -1.90727925e+01 | -1.58701259e+01 1.70192846e+01 -1.90727925e+01 2 3.41146299e+00 -9.30615892e+00 9.98623795e+00 | 3.41146299e+00 -9.30615892e+00 9.98623795e+00 3 2.87574628e+00 1.37478652e+01 2.00134465e+01 | 2.87574628e+00 1.37478652e+01 2.00134465e+01 4 9.58291662e+00 -2.14609909e+01 -1.09268920e+01 | 9.58291662e+00 -2.14609909e+01 -1.09268920e+01 5 -1.58701259e+01 1.70192846e+01 -1.90727925e+01 | -1.58701259e+01 1.70192846e+01 -1.90727925e+01 6 3.41146299e+00 -9.30615892e+00 9.98623795e+00 | 3.41146299e+00 -9.30615892e+00 9.98623795e+00 7 2.87574628e+00 1.37478652e+01 2.00134465e+01 | 2.87574628e+00 1.37478652e+01 2.00134465e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTT (Configuration in file "config-Ni-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)) = 54.32309943585698 2^p V(r_1,...,r_N) = 54.323099435856946 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 -3.42421646e+01 -4.67112399e+00 -2.65752683e+01 | -3.42421646e+01 -4.67112399e+00 -2.65752683e+01 1 2.09530936e+01 -2.08921591e+01 -1.16839951e+01 | 2.09530936e+01 -2.08921591e+01 -1.16839951e+01 2 3.39760483e+01 1.54777222e+01 3.31393208e+01 | 3.39760483e+01 1.54777222e+01 3.31393208e+01 3 -2.06869773e+01 1.00855609e+01 5.11994267e+00 | -2.06869773e+01 1.00855609e+01 5.11994267e+00 4 -3.42421646e+01 -4.67112399e+00 -2.65752683e+01 | -3.42421646e+01 -4.67112399e+00 -2.65752683e+01 5 2.09530936e+01 -2.08921591e+01 -1.16839951e+01 | 2.09530936e+01 -2.08921591e+01 -1.16839951e+01 6 3.39760483e+01 1.54777222e+01 3.31393208e+01 | 3.39760483e+01 1.54777222e+01 3.31393208e+01 7 -2.06869773e+01 1.00855609e+01 5.11994267e+00 | -2.06869773e+01 1.00855609e+01 5.11994267e+00 8 -3.42421646e+01 -4.67112399e+00 -2.65752683e+01 | -3.42421646e+01 -4.67112399e+00 -2.65752683e+01 9 2.09530936e+01 -2.08921591e+01 -1.16839951e+01 | 2.09530936e+01 -2.08921591e+01 -1.16839951e+01 10 3.39760483e+01 1.54777222e+01 3.31393208e+01 | 3.39760483e+01 1.54777222e+01 3.31393208e+01 11 -2.06869773e+01 1.00855609e+01 5.11994267e+00 | -2.06869773e+01 1.00855609e+01 5.11994267e+00 12 -3.42421646e+01 -4.67112399e+00 -2.65752683e+01 | -3.42421646e+01 -4.67112399e+00 -2.65752683e+01 13 2.09530936e+01 -2.08921591e+01 -1.16839951e+01 | 2.09530936e+01 -2.08921591e+01 -1.16839951e+01 14 3.39760483e+01 1.54777222e+01 3.31393208e+01 | 3.39760483e+01 1.54777222e+01 3.31393208e+01 15 -2.06869773e+01 1.00855609e+01 5.11994267e+00 | -2.06869773e+01 1.00855609e+01 5.11994267e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTF (Configuration in file "config-Ni-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4.476951522184924 2^p V(r_1,...,r_N) = 4.476951522184926 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 -1.36987801e+01 -2.23657160e+01 -2.57510898e+01 | -1.36987801e+01 -2.23657160e+01 -2.57510898e+01 1 2.41889011e+01 8.45848178e+00 -8.87076072e+00 | 2.41889011e+01 8.45848178e+00 -8.87076072e+00 2 1.28314383e+01 2.47506562e+00 1.34373732e+01 | 1.28314383e+01 2.47506562e+00 1.34373732e+01 3 -2.33215594e+01 1.14321686e+01 2.11844774e+01 | -2.33215594e+01 1.14321686e+01 2.11844774e+01 4 -1.36987801e+01 -2.23657160e+01 -2.57510898e+01 | -1.36987801e+01 -2.23657160e+01 -2.57510898e+01 5 2.41889011e+01 8.45848178e+00 -8.87076072e+00 | 2.41889011e+01 8.45848178e+00 -8.87076072e+00 6 1.28314383e+01 2.47506562e+00 1.34373732e+01 | 1.28314383e+01 2.47506562e+00 1.34373732e+01 7 -2.33215594e+01 1.14321686e+01 2.11844774e+01 | -2.33215594e+01 1.14321686e+01 2.11844774e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FFT (Configuration in file "config-Ni-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)) = 7.286698989048 2^p V(r_1,...,r_N) = 7.286698989048017 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 -1.51836303e+01 -2.37294432e+01 -1.10362691e+01 | -1.51836303e+01 -2.37294432e+01 -1.10362691e+01 1 8.58605930e+00 1.27187006e+01 -3.02769870e+00 | 8.58605930e+00 1.27187006e+01 -3.02769870e+00 2 3.19890630e+01 -1.64085932e+01 9.96990275e+00 | 3.19890630e+01 -1.64085932e+01 9.96990275e+00 3 -2.53914920e+01 2.74193358e+01 4.09406501e+00 | -2.53914920e+01 2.74193358e+01 4.09406501e+00 4 -1.51836303e+01 -2.37294432e+01 -1.10362691e+01 | -1.51836303e+01 -2.37294432e+01 -1.10362691e+01 5 8.58605930e+00 1.27187006e+01 -3.02769870e+00 | 8.58605930e+00 1.27187006e+01 -3.02769870e+00 6 3.19890630e+01 -1.64085932e+01 9.96990275e+00 | 3.19890630e+01 -1.64085932e+01 9.96990275e+00 7 -2.53914920e+01 2.74193358e+01 4.09406501e+00 | -2.53914920e+01 2.74193358e+01 4.09406501e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe Ni, PBC = TTT (Configuration in file "config-FeNi-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)) = 206.69334091941957 2^p V(r_1,...,r_N) = 206.69334091942028 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 1.98191709e+01 -3.42876950e+01 -4.88813485e+01 | 1.98191709e+01 -3.42876950e+01 -4.88813485e+01 1 -1.97009267e+01 -4.38406975e+01 4.62339951e+01 | -1.97009267e+01 -4.38406975e+01 4.62339951e+01 2 -1.03962301e+01 3.62492448e+01 -2.99357960e+01 | -1.03962301e+01 3.62492448e+01 -2.99357960e+01 3 1.02779859e+01 4.18791478e+01 3.25831494e+01 | 1.02779859e+01 4.18791478e+01 3.25831494e+01 4 1.98191709e+01 -3.42876950e+01 -4.88813485e+01 | 1.98191709e+01 -3.42876950e+01 -4.88813485e+01 5 -1.97009267e+01 -4.38406975e+01 4.62339951e+01 | -1.97009267e+01 -4.38406975e+01 4.62339951e+01 6 -1.03962301e+01 3.62492448e+01 -2.99357960e+01 | -1.03962301e+01 3.62492448e+01 -2.99357960e+01 7 1.02779859e+01 4.18791478e+01 3.25831494e+01 | 1.02779859e+01 4.18791478e+01 3.25831494e+01 8 1.98191709e+01 -3.42876950e+01 -4.88813485e+01 | 1.98191709e+01 -3.42876950e+01 -4.88813485e+01 9 -1.97009267e+01 -4.38406975e+01 4.62339951e+01 | -1.97009267e+01 -4.38406975e+01 4.62339951e+01 10 -1.03962301e+01 3.62492448e+01 -2.99357960e+01 | -1.03962301e+01 3.62492448e+01 -2.99357960e+01 11 1.02779859e+01 4.18791478e+01 3.25831494e+01 | 1.02779859e+01 4.18791478e+01 3.25831494e+01 12 1.98191709e+01 -3.42876950e+01 -4.88813485e+01 | 1.98191709e+01 -3.42876950e+01 -4.88813485e+01 13 -1.97009267e+01 -4.38406975e+01 4.62339951e+01 | -1.97009267e+01 -4.38406975e+01 4.62339951e+01 14 -1.03962301e+01 3.62492448e+01 -2.99357960e+01 | -1.03962301e+01 3.62492448e+01 -2.99357960e+01 15 1.02779859e+01 4.18791478e+01 3.25831494e+01 | 1.02779859e+01 4.18791478e+01 3.25831494e+01 16 1.98191709e+01 -3.42876950e+01 -4.88813485e+01 | 1.98191709e+01 -3.42876950e+01 -4.88813485e+01 17 -1.97009267e+01 -4.38406975e+01 4.62339951e+01 | -1.97009267e+01 -4.38406975e+01 4.62339951e+01 18 -1.03962301e+01 3.62492448e+01 -2.99357960e+01 | -1.03962301e+01 3.62492448e+01 -2.99357960e+01 19 1.02779859e+01 4.18791478e+01 3.25831494e+01 | 1.02779859e+01 4.18791478e+01 3.25831494e+01 20 1.98191709e+01 -3.42876950e+01 -4.88813485e+01 | 1.98191709e+01 -3.42876950e+01 -4.88813485e+01 21 -1.97009267e+01 -4.38406975e+01 4.62339951e+01 | -1.97009267e+01 -4.38406975e+01 4.62339951e+01 22 -1.03962301e+01 3.62492448e+01 -2.99357960e+01 | -1.03962301e+01 3.62492448e+01 -2.99357960e+01 23 1.02779859e+01 4.18791478e+01 3.25831494e+01 | 1.02779859e+01 4.18791478e+01 3.25831494e+01 24 1.98191709e+01 -3.42876950e+01 -4.88813485e+01 | 1.98191709e+01 -3.42876950e+01 -4.88813485e+01 25 -1.97009267e+01 -4.38406975e+01 4.62339951e+01 | -1.97009267e+01 -4.38406975e+01 4.62339951e+01 26 -1.03962301e+01 3.62492448e+01 -2.99357960e+01 | -1.03962301e+01 3.62492448e+01 -2.99357960e+01 27 1.02779859e+01 4.18791478e+01 3.25831494e+01 | 1.02779859e+01 4.18791478e+01 3.25831494e+01 28 1.98191709e+01 -3.42876950e+01 -4.88813485e+01 | 1.98191709e+01 -3.42876950e+01 -4.88813485e+01 29 -1.97009267e+01 -4.38406975e+01 4.62339951e+01 | -1.97009267e+01 -4.38406975e+01 4.62339951e+01 30 -1.03962301e+01 3.62492448e+01 -2.99357960e+01 | -1.03962301e+01 3.62492448e+01 -2.99357960e+01 31 1.02779859e+01 4.18791478e+01 3.25831494e+01 | 1.02779859e+01 4.18791478e+01 3.25831494e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe Ni, PBC = TTF (Configuration in file "config-FeNi-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)) = 20.405115497613643 2^p V(r_1,...,r_N) = 20.405115497613668 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 2.30488464e+01 2.08052005e+01 -1.90937107e+01 | 2.30488464e+01 2.08052005e+01 -1.90937107e+01 1 -4.25475418e+01 -1.57639870e+01 -2.61771221e+01 | -4.25475418e+01 -1.57639870e+01 -2.61771221e+01 2 -7.59208189e+00 -4.90082475e+00 8.94490396e+00 | -7.59208189e+00 -4.90082475e+00 8.94490396e+00 3 2.70907773e+01 -1.40388669e-01 3.63259288e+01 | 2.70907773e+01 -1.40388669e-01 3.63259288e+01 4 2.30488464e+01 2.08052005e+01 -1.90937107e+01 | 2.30488464e+01 2.08052005e+01 -1.90937107e+01 5 -4.25475418e+01 -1.57639870e+01 -2.61771221e+01 | -4.25475418e+01 -1.57639870e+01 -2.61771221e+01 6 -7.59208189e+00 -4.90082475e+00 8.94490396e+00 | -7.59208189e+00 -4.90082475e+00 8.94490396e+00 7 2.70907773e+01 -1.40388669e-01 3.63259288e+01 | 2.70907773e+01 -1.40388669e-01 3.63259288e+01 8 2.30488464e+01 2.08052005e+01 -1.90937107e+01 | 2.30488464e+01 2.08052005e+01 -1.90937107e+01 9 -4.25475418e+01 -1.57639870e+01 -2.61771221e+01 | -4.25475418e+01 -1.57639870e+01 -2.61771221e+01 10 -7.59208189e+00 -4.90082475e+00 8.94490396e+00 | -7.59208189e+00 -4.90082475e+00 8.94490396e+00 11 2.70907773e+01 -1.40388669e-01 3.63259288e+01 | 2.70907773e+01 -1.40388669e-01 3.63259288e+01 12 2.30488464e+01 2.08052005e+01 -1.90937107e+01 | 2.30488464e+01 2.08052005e+01 -1.90937107e+01 13 -4.25475418e+01 -1.57639870e+01 -2.61771221e+01 | -4.25475418e+01 -1.57639870e+01 -2.61771221e+01 14 -7.59208189e+00 -4.90082475e+00 8.94490396e+00 | -7.59208189e+00 -4.90082475e+00 8.94490396e+00 15 2.70907773e+01 -1.40388669e-01 3.63259288e+01 | 2.70907773e+01 -1.40388669e-01 3.63259288e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe Ni, PBC = TFT (Configuration in file "config-FeNi-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)) = -12.018098139172205 2^p V(r_1,...,r_N) = -12.018098139172123 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 6.59541731e+00 -1.43612858e+01 2.43557791e+00 | 6.59541731e+00 -1.43612858e+01 2.43557791e+00 1 1.01177619e+00 1.34079285e+01 -3.56936669e+00 | 1.01177619e+00 1.34079285e+01 -3.56936669e+00 2 -3.50319134e+00 -1.81862349e+01 6.58304754e+00 | -3.50319134e+00 -1.81862349e+01 6.58304754e+00 3 -4.10400216e+00 1.91395923e+01 -5.44925875e+00 | -4.10400216e+00 1.91395923e+01 -5.44925875e+00 4 6.59541731e+00 -1.43612858e+01 2.43557791e+00 | 6.59541731e+00 -1.43612858e+01 2.43557791e+00 5 1.01177619e+00 1.34079285e+01 -3.56936669e+00 | 1.01177619e+00 1.34079285e+01 -3.56936669e+00 6 -3.50319134e+00 -1.81862349e+01 6.58304754e+00 | -3.50319134e+00 -1.81862349e+01 6.58304754e+00 7 -4.10400216e+00 1.91395923e+01 -5.44925875e+00 | -4.10400216e+00 1.91395923e+01 -5.44925875e+00 8 6.59541731e+00 -1.43612858e+01 2.43557791e+00 | 6.59541731e+00 -1.43612858e+01 2.43557791e+00 9 1.01177619e+00 1.34079285e+01 -3.56936669e+00 | 1.01177619e+00 1.34079285e+01 -3.56936669e+00 10 -3.50319134e+00 -1.81862349e+01 6.58304754e+00 | -3.50319134e+00 -1.81862349e+01 6.58304754e+00 11 -4.10400216e+00 1.91395923e+01 -5.44925875e+00 | -4.10400216e+00 1.91395923e+01 -5.44925875e+00 12 6.59541731e+00 -1.43612858e+01 2.43557791e+00 | 6.59541731e+00 -1.43612858e+01 2.43557791e+00 13 1.01177619e+00 1.34079285e+01 -3.56936669e+00 | 1.01177619e+00 1.34079285e+01 -3.56936669e+00 14 -3.50319134e+00 -1.81862349e+01 6.58304754e+00 | -3.50319134e+00 -1.81862349e+01 6.58304754e+00 15 -4.10400216e+00 1.91395923e+01 -5.44925875e+00 | -4.10400216e+00 1.91395923e+01 -5.44925875e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe Ni, PBC = TFF (Configuration in file "config-FeNi-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)) = 11.690397587454651 2^p V(r_1,...,r_N) = 11.690397587454664 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 -9.35195204e+00 -2.93873917e+01 -3.95885074e+01 | -9.35195204e+00 -2.93873917e+01 -3.95885074e+01 1 4.80064225e+00 1.18009764e+01 -1.47621722e+01 | 4.80064225e+00 1.18009764e+01 -1.47621722e+01 2 1.44491131e+01 -1.40648523e+01 2.36154259e+01 | 1.44491131e+01 -1.40648523e+01 2.36154259e+01 3 -9.89780334e+00 3.16512676e+01 3.07352538e+01 | -9.89780334e+00 3.16512676e+01 3.07352538e+01 4 -9.35195204e+00 -2.93873917e+01 -3.95885074e+01 | -9.35195204e+00 -2.93873917e+01 -3.95885074e+01 5 4.80064225e+00 1.18009764e+01 -1.47621722e+01 | 4.80064225e+00 1.18009764e+01 -1.47621722e+01 6 1.44491131e+01 -1.40648523e+01 2.36154259e+01 | 1.44491131e+01 -1.40648523e+01 2.36154259e+01 7 -9.89780334e+00 3.16512676e+01 3.07352538e+01 | -9.89780334e+00 3.16512676e+01 3.07352538e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe Ni, PBC = FTT (Configuration in file "config-FeNi-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)) = 93.60496371411872 2^p V(r_1,...,r_N) = 93.60496371411884 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 -3.42892276e+01 7.68030696e+00 6.39838073e+00 | -3.42892276e+01 7.68030696e+00 6.39838073e+00 1 4.30428732e+01 -2.91070409e+01 4.23027503e+01 | 4.30428732e+01 -2.91070409e+01 4.23027503e+01 2 3.31225208e+01 2.86781577e+01 -1.94887714e+01 | 3.31225208e+01 2.86781577e+01 -1.94887714e+01 3 -4.18761664e+01 -7.25142382e+00 -2.92123596e+01 | -4.18761664e+01 -7.25142382e+00 -2.92123596e+01 4 -3.42892276e+01 7.68030696e+00 6.39838073e+00 | -3.42892276e+01 7.68030696e+00 6.39838073e+00 5 4.30428732e+01 -2.91070409e+01 4.23027503e+01 | 4.30428732e+01 -2.91070409e+01 4.23027503e+01 6 3.31225208e+01 2.86781577e+01 -1.94887714e+01 | 3.31225208e+01 2.86781577e+01 -1.94887714e+01 7 -4.18761664e+01 -7.25142382e+00 -2.92123596e+01 | -4.18761664e+01 -7.25142382e+00 -2.92123596e+01 8 -3.42892276e+01 7.68030696e+00 6.39838073e+00 | -3.42892276e+01 7.68030696e+00 6.39838073e+00 9 4.30428732e+01 -2.91070409e+01 4.23027503e+01 | 4.30428732e+01 -2.91070409e+01 4.23027503e+01 10 3.31225208e+01 2.86781577e+01 -1.94887714e+01 | 3.31225208e+01 2.86781577e+01 -1.94887714e+01 11 -4.18761664e+01 -7.25142382e+00 -2.92123596e+01 | -4.18761664e+01 -7.25142382e+00 -2.92123596e+01 12 -3.42892276e+01 7.68030696e+00 6.39838073e+00 | -3.42892276e+01 7.68030696e+00 6.39838073e+00 13 4.30428732e+01 -2.91070409e+01 4.23027503e+01 | 4.30428732e+01 -2.91070409e+01 4.23027503e+01 14 3.31225208e+01 2.86781577e+01 -1.94887714e+01 | 3.31225208e+01 2.86781577e+01 -1.94887714e+01 15 -4.18761664e+01 -7.25142382e+00 -2.92123596e+01 | -4.18761664e+01 -7.25142382e+00 -2.92123596e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe Ni, PBC = FTF (Configuration in file "config-FeNi-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)) = -8.30540213848646 2^p V(r_1,...,r_N) = -8.305402138486466 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 -1.12499325e+01 -2.82412091e+00 -1.12640189e+01 | -1.12499325e+01 -2.82412091e+00 -1.12640189e+01 1 7.05383226e+00 1.15247132e+01 -1.61913458e+01 | 7.05383226e+00 1.15247132e+01 -1.61913458e+01 2 1.19017516e+01 -1.43438295e+01 2.12017128e+01 | 1.19017516e+01 -1.43438295e+01 2.12017128e+01 3 -7.70565133e+00 5.64323717e+00 6.25365187e+00 | -7.70565133e+00 5.64323717e+00 6.25365187e+00 4 -1.12499325e+01 -2.82412091e+00 -1.12640189e+01 | -1.12499325e+01 -2.82412091e+00 -1.12640189e+01 5 7.05383226e+00 1.15247132e+01 -1.61913458e+01 | 7.05383226e+00 1.15247132e+01 -1.61913458e+01 6 1.19017516e+01 -1.43438295e+01 2.12017128e+01 | 1.19017516e+01 -1.43438295e+01 2.12017128e+01 7 -7.70565133e+00 5.64323717e+00 6.25365187e+00 | -7.70565133e+00 5.64323717e+00 6.25365187e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe Ni, PBC = FFT (Configuration in file "config-FeNi-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)) = 52.4144797373002 2^p V(r_1,...,r_N) = 52.41447973730022 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 -5.44753499e+01 -5.22356323e+01 2.00435339e+01 | -5.44753499e+01 -5.22356323e+01 2.00435339e+01 1 5.02651892e+01 5.37570529e+01 8.80352995e+00 | 5.02651892e+01 5.37570529e+01 8.80352995e+00 2 4.16737540e+01 -4.51496903e+01 -2.28231700e+01 | 4.16737540e+01 -4.51496903e+01 -2.28231700e+01 3 -3.74635933e+01 4.36282697e+01 -6.02389381e+00 | -3.74635933e+01 4.36282697e+01 -6.02389381e+00 4 -5.44753499e+01 -5.22356323e+01 2.00435339e+01 | -5.44753499e+01 -5.22356323e+01 2.00435339e+01 5 5.02651892e+01 5.37570529e+01 8.80352995e+00 | 5.02651892e+01 5.37570529e+01 8.80352995e+00 6 4.16737540e+01 -4.51496903e+01 -2.28231700e+01 | 4.16737540e+01 -4.51496903e+01 -2.28231700e+01 7 -3.74635933e+01 4.36282697e+01 -6.02389381e+00 | -3.74635933e+01 4.36282697e+01 -6.02389381e+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.