!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_BonnyCastinBullens_2013_FeW__MO_737567242631_000 Supported species : Fe W 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)) = -13.40199472047682 2^p V(r_1,...,r_N) = -13.401994720477962 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 -1.67129928e+01 -1.43985487e+00 | 1.59955656e+01 -1.67129928e+01 -1.43985487e+00 1 -2.68572003e+01 1.60695064e+01 -9.94926539e+00 | -2.68572003e+01 1.60695064e+01 -9.94926539e+00 2 -3.47770722e+00 -4.92454132e+00 -2.56494756e+00 | -3.47770722e+00 -4.92454132e+00 -2.56494756e+00 3 1.43393419e+01 5.56802766e+00 1.39540678e+01 | 1.43393419e+01 5.56802766e+00 1.39540678e+01 4 1.59955656e+01 -1.67129928e+01 -1.43985487e+00 | 1.59955656e+01 -1.67129928e+01 -1.43985487e+00 5 -2.68572003e+01 1.60695064e+01 -9.94926539e+00 | -2.68572003e+01 1.60695064e+01 -9.94926539e+00 6 -3.47770722e+00 -4.92454132e+00 -2.56494756e+00 | -3.47770722e+00 -4.92454132e+00 -2.56494756e+00 7 1.43393419e+01 5.56802766e+00 1.39540678e+01 | 1.43393419e+01 5.56802766e+00 1.39540678e+01 8 1.59955656e+01 -1.67129928e+01 -1.43985487e+00 | 1.59955656e+01 -1.67129928e+01 -1.43985487e+00 9 -2.68572003e+01 1.60695064e+01 -9.94926539e+00 | -2.68572003e+01 1.60695064e+01 -9.94926539e+00 10 -3.47770722e+00 -4.92454132e+00 -2.56494756e+00 | -3.47770722e+00 -4.92454132e+00 -2.56494756e+00 11 1.43393419e+01 5.56802766e+00 1.39540678e+01 | 1.43393419e+01 5.56802766e+00 1.39540678e+01 12 1.59955656e+01 -1.67129928e+01 -1.43985487e+00 | 1.59955656e+01 -1.67129928e+01 -1.43985487e+00 13 -2.68572003e+01 1.60695064e+01 -9.94926539e+00 | -2.68572003e+01 1.60695064e+01 -9.94926539e+00 14 -3.47770722e+00 -4.92454132e+00 -2.56494756e+00 | -3.47770722e+00 -4.92454132e+00 -2.56494756e+00 15 1.43393419e+01 5.56802766e+00 1.39540678e+01 | 1.43393419e+01 5.56802766e+00 1.39540678e+01 16 1.59955656e+01 -1.67129928e+01 -1.43985487e+00 | 1.59955656e+01 -1.67129928e+01 -1.43985487e+00 17 -2.68572003e+01 1.60695064e+01 -9.94926539e+00 | -2.68572003e+01 1.60695064e+01 -9.94926539e+00 18 -3.47770722e+00 -4.92454132e+00 -2.56494756e+00 | -3.47770722e+00 -4.92454132e+00 -2.56494756e+00 19 1.43393419e+01 5.56802766e+00 1.39540678e+01 | 1.43393419e+01 5.56802766e+00 1.39540678e+01 20 1.59955656e+01 -1.67129928e+01 -1.43985487e+00 | 1.59955656e+01 -1.67129928e+01 -1.43985487e+00 21 -2.68572003e+01 1.60695064e+01 -9.94926539e+00 | -2.68572003e+01 1.60695064e+01 -9.94926539e+00 22 -3.47770722e+00 -4.92454132e+00 -2.56494756e+00 | -3.47770722e+00 -4.92454132e+00 -2.56494756e+00 23 1.43393419e+01 5.56802766e+00 1.39540678e+01 | 1.43393419e+01 5.56802766e+00 1.39540678e+01 24 1.59955656e+01 -1.67129928e+01 -1.43985487e+00 | 1.59955656e+01 -1.67129928e+01 -1.43985487e+00 25 -2.68572003e+01 1.60695064e+01 -9.94926539e+00 | -2.68572003e+01 1.60695064e+01 -9.94926539e+00 26 -3.47770722e+00 -4.92454132e+00 -2.56494756e+00 | -3.47770722e+00 -4.92454132e+00 -2.56494756e+00 27 1.43393419e+01 5.56802766e+00 1.39540678e+01 | 1.43393419e+01 5.56802766e+00 1.39540678e+01 28 1.59955656e+01 -1.67129928e+01 -1.43985487e+00 | 1.59955656e+01 -1.67129928e+01 -1.43985487e+00 29 -2.68572003e+01 1.60695064e+01 -9.94926539e+00 | -2.68572003e+01 1.60695064e+01 -9.94926539e+00 30 -3.47770722e+00 -4.92454132e+00 -2.56494756e+00 | -3.47770722e+00 -4.92454132e+00 -2.56494756e+00 31 1.43393419e+01 5.56802766e+00 1.39540678e+01 | 1.43393419e+01 5.56802766e+00 1.39540678e+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)) = -6.820873917758712 2^p V(r_1,...,r_N) = -6.8208739177588065 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 1.95194511e+00 6.43729301e-01 -9.64941186e+00 | 1.95194511e+00 6.43729301e-01 -9.64941186e+00 2 1.52623951e+01 -6.10487158e+00 1.64371407e+01 | 1.52623951e+01 -6.10487158e+00 1.64371407e+01 3 -8.29904016e+00 9.02423995e+00 1.23888950e+01 | -8.29904016e+00 9.02423995e+00 1.23888950e+01 4 -8.91530000e+00 -3.56309767e+00 -1.91766239e+01 | -8.91530000e+00 -3.56309767e+00 -1.91766239e+01 5 1.95194511e+00 6.43729301e-01 -9.64941186e+00 | 1.95194511e+00 6.43729301e-01 -9.64941186e+00 6 1.52623951e+01 -6.10487158e+00 1.64371407e+01 | 1.52623951e+01 -6.10487158e+00 1.64371407e+01 7 -8.29904016e+00 9.02423995e+00 1.23888950e+01 | -8.29904016e+00 9.02423995e+00 1.23888950e+01 8 -8.91530000e+00 -3.56309767e+00 -1.91766239e+01 | -8.91530000e+00 -3.56309767e+00 -1.91766239e+01 9 1.95194511e+00 6.43729301e-01 -9.64941186e+00 | 1.95194511e+00 6.43729301e-01 -9.64941186e+00 10 1.52623951e+01 -6.10487158e+00 1.64371407e+01 | 1.52623951e+01 -6.10487158e+00 1.64371407e+01 11 -8.29904016e+00 9.02423995e+00 1.23888950e+01 | -8.29904016e+00 9.02423995e+00 1.23888950e+01 12 -8.91530000e+00 -3.56309767e+00 -1.91766239e+01 | -8.91530000e+00 -3.56309767e+00 -1.91766239e+01 13 1.95194511e+00 6.43729301e-01 -9.64941186e+00 | 1.95194511e+00 6.43729301e-01 -9.64941186e+00 14 1.52623951e+01 -6.10487158e+00 1.64371407e+01 | 1.52623951e+01 -6.10487158e+00 1.64371407e+01 15 -8.29904016e+00 9.02423995e+00 1.23888950e+01 | -8.29904016e+00 9.02423995e+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)) = 4.954772817295229 2^p V(r_1,...,r_N) = 4.954772817295185 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 -2.57799345e+00 | -1.36025983e+01 1.38729334e+01 -2.57799345e+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 9.54622217e+00 | 2.04977607e+01 2.40312168e+01 9.54622217e+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 -2.57799345e+00 | -1.36025983e+01 1.38729334e+01 -2.57799345e+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 9.54622217e+00 | 2.04977607e+01 2.40312168e+01 9.54622217e+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 -2.57799345e+00 | -1.36025983e+01 1.38729334e+01 -2.57799345e+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 9.54622217e+00 | 2.04977607e+01 2.40312168e+01 9.54622217e+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 -2.57799345e+00 | -1.36025983e+01 1.38729334e+01 -2.57799345e+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 9.54622217e+00 | 2.04977607e+01 2.40312168e+01 9.54622217e+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)) = -1.9051332951644102 2^p V(r_1,...,r_N) = -1.905133295164422 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 9.32893159e+00 -1.75248096e+01 -1.02650554e+01 | 9.32893159e+00 -1.75248096e+01 -1.02650554e+01 1 -1.14895847e+01 1.46891550e+01 -9.29483615e+00 | -1.14895847e+01 1.46891550e+01 -9.29483615e+00 2 -1.03476608e+01 -1.28391898e+01 9.16747782e+00 | -1.03476608e+01 -1.28391898e+01 9.16747782e+00 3 1.25083139e+01 1.56748444e+01 1.03924137e+01 | 1.25083139e+01 1.56748444e+01 1.03924137e+01 4 9.32893159e+00 -1.75248096e+01 -1.02650554e+01 | 9.32893159e+00 -1.75248096e+01 -1.02650554e+01 5 -1.14895847e+01 1.46891550e+01 -9.29483615e+00 | -1.14895847e+01 1.46891550e+01 -9.29483615e+00 6 -1.03476608e+01 -1.28391898e+01 9.16747782e+00 | -1.03476608e+01 -1.28391898e+01 9.16747782e+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)) = 4.568301797492232 2^p V(r_1,...,r_N) = 4.568301797492161 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 7.90989847e+00 -2.04173235e+01 1.71991512e+01 | 7.90989847e+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 8.59587482e+00 | -1.07916074e+01 2.45334178e+00 8.59587482e+00 4 -1.04008122e+01 -3.84828390e+00 -4.50810211e+00 | -1.04008122e+01 -3.84828390e+00 -4.50810211e+00 5 7.90989847e+00 -2.04173235e+01 1.71991512e+01 | 7.90989847e+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 8.59587482e+00 | -1.07916074e+01 2.45334178e+00 8.59587482e+00 8 -1.04008122e+01 -3.84828390e+00 -4.50810211e+00 | -1.04008122e+01 -3.84828390e+00 -4.50810211e+00 9 7.90989847e+00 -2.04173235e+01 1.71991512e+01 | 7.90989847e+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 8.59587482e+00 | -1.07916074e+01 2.45334178e+00 8.59587482e+00 12 -1.04008122e+01 -3.84828390e+00 -4.50810211e+00 | -1.04008122e+01 -3.84828390e+00 -4.50810211e+00 13 7.90989847e+00 -2.04173235e+01 1.71991512e+01 | 7.90989847e+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 8.59587482e+00 | -1.07916074e+01 2.45334178e+00 8.59587482e+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)) = 4.614532175633141 2^p V(r_1,...,r_N) = 4.614532175633146 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)) = 24.649573227114434 2^p V(r_1,...,r_N) = 24.649573227114445 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 -2.99372473e+01 -1.66789164e+01 2.74464576e+01 | -2.99372473e+01 -1.66789164e+01 2.74464576e+01 1 2.15425465e+01 1.66896029e+01 -1.48991247e+01 | 2.15425465e+01 1.66896029e+01 -1.48991247e+01 2 4.75225611e+01 -2.85238083e+01 -1.55615985e+01 | 4.75225611e+01 -2.85238083e+01 -1.55615985e+01 3 -3.91278603e+01 2.85131219e+01 3.01426559e+00 | -3.91278603e+01 2.85131219e+01 3.01426559e+00 4 -2.99372473e+01 -1.66789164e+01 2.74464576e+01 | -2.99372473e+01 -1.66789164e+01 2.74464576e+01 5 2.15425465e+01 1.66896029e+01 -1.48991247e+01 | 2.15425465e+01 1.66896029e+01 -1.48991247e+01 6 4.75225611e+01 -2.85238083e+01 -1.55615985e+01 | 4.75225611e+01 -2.85238083e+01 -1.55615985e+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 = W, PBC = TTT (Configuration in file "config-W-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)) = 1218.6777971852432 2^p V(r_1,...,r_N) = 1218.6777971852382 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 -1.38106931e+02 -2.84717612e+01 -1.64622543e+01 | -1.38106931e+02 -2.84717612e+01 -1.64622543e+01 1 1.14841588e+01 -7.39916682e+01 -8.05362187e+00 | 1.14841588e+01 -7.39916682e+01 -8.05362187e+00 2 1.29156786e+02 1.88396615e+01 5.43260397e+01 | 1.29156786e+02 1.88396615e+01 5.43260397e+01 3 -2.53401324e+00 8.36237678e+01 -2.98101635e+01 | -2.53401324e+00 8.36237678e+01 -2.98101635e+01 4 -1.38106931e+02 -2.84717612e+01 -1.64622543e+01 | -1.38106931e+02 -2.84717612e+01 -1.64622543e+01 5 1.14841588e+01 -7.39916682e+01 -8.05362187e+00 | 1.14841588e+01 -7.39916682e+01 -8.05362187e+00 6 1.29156786e+02 1.88396615e+01 5.43260397e+01 | 1.29156786e+02 1.88396615e+01 5.43260397e+01 7 -2.53401324e+00 8.36237678e+01 -2.98101635e+01 | -2.53401324e+00 8.36237678e+01 -2.98101635e+01 8 -1.38106931e+02 -2.84717612e+01 -1.64622543e+01 | -1.38106931e+02 -2.84717612e+01 -1.64622543e+01 9 1.14841588e+01 -7.39916682e+01 -8.05362187e+00 | 1.14841588e+01 -7.39916682e+01 -8.05362187e+00 10 1.29156786e+02 1.88396615e+01 5.43260397e+01 | 1.29156786e+02 1.88396615e+01 5.43260397e+01 11 -2.53401324e+00 8.36237678e+01 -2.98101635e+01 | -2.53401324e+00 8.36237678e+01 -2.98101635e+01 12 -1.38106931e+02 -2.84717612e+01 -1.64622543e+01 | -1.38106931e+02 -2.84717612e+01 -1.64622543e+01 13 1.14841588e+01 -7.39916682e+01 -8.05362187e+00 | 1.14841588e+01 -7.39916682e+01 -8.05362187e+00 14 1.29156786e+02 1.88396615e+01 5.43260397e+01 | 1.29156786e+02 1.88396615e+01 5.43260397e+01 15 -2.53401324e+00 8.36237678e+01 -2.98101635e+01 | -2.53401324e+00 8.36237678e+01 -2.98101635e+01 16 -1.38106931e+02 -2.84717612e+01 -1.64622543e+01 | -1.38106931e+02 -2.84717612e+01 -1.64622543e+01 17 1.14841588e+01 -7.39916682e+01 -8.05362187e+00 | 1.14841588e+01 -7.39916682e+01 -8.05362187e+00 18 1.29156786e+02 1.88396615e+01 5.43260397e+01 | 1.29156786e+02 1.88396615e+01 5.43260397e+01 19 -2.53401324e+00 8.36237678e+01 -2.98101635e+01 | -2.53401324e+00 8.36237678e+01 -2.98101635e+01 20 -1.38106931e+02 -2.84717612e+01 -1.64622543e+01 | -1.38106931e+02 -2.84717612e+01 -1.64622543e+01 21 1.14841588e+01 -7.39916682e+01 -8.05362187e+00 | 1.14841588e+01 -7.39916682e+01 -8.05362187e+00 22 1.29156786e+02 1.88396615e+01 5.43260397e+01 | 1.29156786e+02 1.88396615e+01 5.43260397e+01 23 -2.53401324e+00 8.36237678e+01 -2.98101635e+01 | -2.53401324e+00 8.36237678e+01 -2.98101635e+01 24 -1.38106931e+02 -2.84717612e+01 -1.64622543e+01 | -1.38106931e+02 -2.84717612e+01 -1.64622543e+01 25 1.14841588e+01 -7.39916682e+01 -8.05362187e+00 | 1.14841588e+01 -7.39916682e+01 -8.05362187e+00 26 1.29156786e+02 1.88396615e+01 5.43260397e+01 | 1.29156786e+02 1.88396615e+01 5.43260397e+01 27 -2.53401324e+00 8.36237678e+01 -2.98101635e+01 | -2.53401324e+00 8.36237678e+01 -2.98101635e+01 28 -1.38106931e+02 -2.84717612e+01 -1.64622543e+01 | -1.38106931e+02 -2.84717612e+01 -1.64622543e+01 29 1.14841588e+01 -7.39916682e+01 -8.05362187e+00 | 1.14841588e+01 -7.39916682e+01 -8.05362187e+00 30 1.29156786e+02 1.88396615e+01 5.43260397e+01 | 1.29156786e+02 1.88396615e+01 5.43260397e+01 31 -2.53401324e+00 8.36237678e+01 -2.98101635e+01 | -2.53401324e+00 8.36237678e+01 -2.98101635e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = TTF (Configuration in file "config-W-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)) = 551.5815496453636 2^p V(r_1,...,r_N) = 551.5815496453642 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 -7.05550459e+01 3.85557050e+01 -1.57752177e+02 | -7.05550459e+01 3.85557050e+01 -1.57752177e+02 1 9.11599171e+01 -6.16558646e+01 -1.84089517e+02 | 9.11599171e+01 -6.16558646e+01 -1.84089517e+02 2 -2.94390459e+01 1.44672136e+02 1.60720364e+02 | -2.94390459e+01 1.44672136e+02 1.60720364e+02 3 8.83417472e+00 -1.21571976e+02 1.81121330e+02 | 8.83417472e+00 -1.21571976e+02 1.81121330e+02 4 -7.05550459e+01 3.85557050e+01 -1.57752177e+02 | -7.05550459e+01 3.85557050e+01 -1.57752177e+02 5 9.11599171e+01 -6.16558646e+01 -1.84089517e+02 | 9.11599171e+01 -6.16558646e+01 -1.84089517e+02 6 -2.94390459e+01 1.44672136e+02 1.60720364e+02 | -2.94390459e+01 1.44672136e+02 1.60720364e+02 7 8.83417472e+00 -1.21571976e+02 1.81121330e+02 | 8.83417472e+00 -1.21571976e+02 1.81121330e+02 8 -7.05550459e+01 3.85557050e+01 -1.57752177e+02 | -7.05550459e+01 3.85557050e+01 -1.57752177e+02 9 9.11599171e+01 -6.16558646e+01 -1.84089517e+02 | 9.11599171e+01 -6.16558646e+01 -1.84089517e+02 10 -2.94390459e+01 1.44672136e+02 1.60720364e+02 | -2.94390459e+01 1.44672136e+02 1.60720364e+02 11 8.83417472e+00 -1.21571976e+02 1.81121330e+02 | 8.83417472e+00 -1.21571976e+02 1.81121330e+02 12 -7.05550459e+01 3.85557050e+01 -1.57752177e+02 | -7.05550459e+01 3.85557050e+01 -1.57752177e+02 13 9.11599171e+01 -6.16558646e+01 -1.84089517e+02 | 9.11599171e+01 -6.16558646e+01 -1.84089517e+02 14 -2.94390459e+01 1.44672136e+02 1.60720364e+02 | -2.94390459e+01 1.44672136e+02 1.60720364e+02 15 8.83417472e+00 -1.21571976e+02 1.81121330e+02 | 8.83417472e+00 -1.21571976e+02 1.81121330e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = TFT (Configuration in file "config-W-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)) = 1299.2418970442554 2^p V(r_1,...,r_N) = 1299.2418970442532 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 1.73721510e+02 -3.29228575e+02 -3.42656170e+02 | 1.73721510e+02 -3.29228575e+02 -3.42656170e+02 1 -9.47607028e+01 1.90668071e+02 6.58571427e+01 | -9.47607028e+01 1.90668071e+02 6.58571427e+01 2 -3.42492510e+02 -3.41977959e+02 9.20565417e+01 | -3.42492510e+02 -3.41977959e+02 9.20565417e+01 3 2.63531703e+02 4.80538463e+02 1.84742485e+02 | 2.63531703e+02 4.80538463e+02 1.84742485e+02 4 1.73721510e+02 -3.29228575e+02 -3.42656170e+02 | 1.73721510e+02 -3.29228575e+02 -3.42656170e+02 5 -9.47607028e+01 1.90668071e+02 6.58571427e+01 | -9.47607028e+01 1.90668071e+02 6.58571427e+01 6 -3.42492510e+02 -3.41977959e+02 9.20565417e+01 | -3.42492510e+02 -3.41977959e+02 9.20565417e+01 7 2.63531703e+02 4.80538463e+02 1.84742485e+02 | 2.63531703e+02 4.80538463e+02 1.84742485e+02 8 1.73721510e+02 -3.29228575e+02 -3.42656170e+02 | 1.73721510e+02 -3.29228575e+02 -3.42656170e+02 9 -9.47607028e+01 1.90668071e+02 6.58571427e+01 | -9.47607028e+01 1.90668071e+02 6.58571427e+01 10 -3.42492510e+02 -3.41977959e+02 9.20565417e+01 | -3.42492510e+02 -3.41977959e+02 9.20565417e+01 11 2.63531703e+02 4.80538463e+02 1.84742485e+02 | 2.63531703e+02 4.80538463e+02 1.84742485e+02 12 1.73721510e+02 -3.29228575e+02 -3.42656170e+02 | 1.73721510e+02 -3.29228575e+02 -3.42656170e+02 13 -9.47607028e+01 1.90668071e+02 6.58571427e+01 | -9.47607028e+01 1.90668071e+02 6.58571427e+01 14 -3.42492510e+02 -3.41977959e+02 9.20565417e+01 | -3.42492510e+02 -3.41977959e+02 9.20565417e+01 15 2.63531703e+02 4.80538463e+02 1.84742485e+02 | 2.63531703e+02 4.80538463e+02 1.84742485e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = TFF (Configuration in file "config-W-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)) = 147.72291017669517 2^p V(r_1,...,r_N) = 147.7229101766952 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 7.35201008e+01 -7.77474403e+01 -1.52756529e+02 | 7.35201008e+01 -7.77474403e+01 -1.52756529e+02 1 8.74074658e+01 4.46131556e+01 -1.42953735e+02 | 8.74074658e+01 4.46131556e+01 -1.42953735e+02 2 -7.80889294e+01 -3.70351739e+01 1.25990580e+02 | -7.80889294e+01 -3.70351739e+01 1.25990580e+02 3 -8.28386371e+01 7.01694586e+01 1.69719684e+02 | -8.28386371e+01 7.01694586e+01 1.69719684e+02 4 7.35201008e+01 -7.77474403e+01 -1.52756529e+02 | 7.35201008e+01 -7.77474403e+01 -1.52756529e+02 5 8.74074658e+01 4.46131556e+01 -1.42953735e+02 | 8.74074658e+01 4.46131556e+01 -1.42953735e+02 6 -7.80889294e+01 -3.70351739e+01 1.25990580e+02 | -7.80889294e+01 -3.70351739e+01 1.25990580e+02 7 -8.28386371e+01 7.01694586e+01 1.69719684e+02 | -8.28386371e+01 7.01694586e+01 1.69719684e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = FTT (Configuration in file "config-W-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)) = 909.1067657329448 2^p V(r_1,...,r_N) = 909.1067657329451 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 -2.46749173e+02 -4.33554444e+01 -1.64261650e+02 | -2.46749173e+02 -4.33554444e+01 -1.64261650e+02 1 1.75903071e+02 -1.41441712e+02 -5.47169561e+01 | 1.75903071e+02 -1.41441712e+02 -5.47169561e+01 2 2.47242849e+02 1.09677512e+02 1.88944295e+02 | 2.47242849e+02 1.09677512e+02 1.88944295e+02 3 -1.76396747e+02 7.51196445e+01 3.00343113e+01 | -1.76396747e+02 7.51196445e+01 3.00343113e+01 4 -2.46749173e+02 -4.33554444e+01 -1.64261650e+02 | -2.46749173e+02 -4.33554444e+01 -1.64261650e+02 5 1.75903071e+02 -1.41441712e+02 -5.47169561e+01 | 1.75903071e+02 -1.41441712e+02 -5.47169561e+01 6 2.47242849e+02 1.09677512e+02 1.88944295e+02 | 2.47242849e+02 1.09677512e+02 1.88944295e+02 7 -1.76396747e+02 7.51196445e+01 3.00343113e+01 | -1.76396747e+02 7.51196445e+01 3.00343113e+01 8 -2.46749173e+02 -4.33554444e+01 -1.64261650e+02 | -2.46749173e+02 -4.33554444e+01 -1.64261650e+02 9 1.75903071e+02 -1.41441712e+02 -5.47169561e+01 | 1.75903071e+02 -1.41441712e+02 -5.47169561e+01 10 2.47242849e+02 1.09677512e+02 1.88944295e+02 | 2.47242849e+02 1.09677512e+02 1.88944295e+02 11 -1.76396747e+02 7.51196445e+01 3.00343113e+01 | -1.76396747e+02 7.51196445e+01 3.00343113e+01 12 -2.46749173e+02 -4.33554444e+01 -1.64261650e+02 | -2.46749173e+02 -4.33554444e+01 -1.64261650e+02 13 1.75903071e+02 -1.41441712e+02 -5.47169561e+01 | 1.75903071e+02 -1.41441712e+02 -5.47169561e+01 14 2.47242849e+02 1.09677512e+02 1.88944295e+02 | 2.47242849e+02 1.09677512e+02 1.88944295e+02 15 -1.76396747e+02 7.51196445e+01 3.00343113e+01 | -1.76396747e+02 7.51196445e+01 3.00343113e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = FTF (Configuration in file "config-W-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)) = 235.9811385024171 2^p V(r_1,...,r_N) = 235.98113850241717 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 -1.13730742e+02 -1.51917134e+02 -1.97108556e+02 | -1.13730742e+02 -1.51917134e+02 -1.97108556e+02 1 1.94861925e+02 6.42796573e+01 -7.54693596e+01 | 1.94861925e+02 6.42796573e+01 -7.54693596e+01 2 1.09643472e+02 1.70053274e+01 1.19524401e+02 | 1.09643472e+02 1.70053274e+01 1.19524401e+02 3 -1.90774655e+02 7.06321498e+01 1.53053515e+02 | -1.90774655e+02 7.06321498e+01 1.53053515e+02 4 -1.13730742e+02 -1.51917134e+02 -1.97108556e+02 | -1.13730742e+02 -1.51917134e+02 -1.97108556e+02 5 1.94861925e+02 6.42796573e+01 -7.54693596e+01 | 1.94861925e+02 6.42796573e+01 -7.54693596e+01 6 1.09643472e+02 1.70053274e+01 1.19524401e+02 | 1.09643472e+02 1.70053274e+01 1.19524401e+02 7 -1.90774655e+02 7.06321498e+01 1.53053515e+02 | -1.90774655e+02 7.06321498e+01 1.53053515e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = FFT (Configuration in file "config-W-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)) = 275.0434409654587 2^p V(r_1,...,r_N) = 275.04344096545884 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 -1.21724213e+02 -1.99875600e+02 -1.38423643e+02 | -1.21724213e+02 -1.99875600e+02 -1.38423643e+02 1 8.23261061e+01 1.17481197e+02 -4.40325387e+01 | 8.23261061e+01 1.17481197e+02 -4.40325387e+01 2 2.44814289e+02 -1.31924790e+02 8.50239687e+01 | 2.44814289e+02 -1.31924790e+02 8.50239687e+01 3 -2.05416182e+02 2.14319193e+02 9.74322128e+01 | -2.05416182e+02 2.14319193e+02 9.74322128e+01 4 -1.21724213e+02 -1.99875600e+02 -1.38423643e+02 | -1.21724213e+02 -1.99875600e+02 -1.38423643e+02 5 8.23261061e+01 1.17481197e+02 -4.40325387e+01 | 8.23261061e+01 1.17481197e+02 -4.40325387e+01 6 2.44814289e+02 -1.31924790e+02 8.50239687e+01 | 2.44814289e+02 -1.31924790e+02 8.50239687e+01 7 -2.05416182e+02 2.14319193e+02 9.74322128e+01 | -2.05416182e+02 2.14319193e+02 9.74322128e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe W, PBC = TTT (Configuration in file "config-FeW-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)) = 585.5267298230668 2^p V(r_1,...,r_N) = 585.5267298230682 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 -8.48753274e+01 -8.11045459e+01 -1.81758011e+01 | -8.48753274e+01 -8.11045459e+01 -1.81758011e+01 1 1.31758028e+02 4.68969892e+01 -1.03070724e+02 | 1.31758028e+02 4.68969892e+01 -1.03070724e+02 2 2.42249375e+01 3.47781044e+01 4.59338136e+01 | 2.42249375e+01 3.47781044e+01 4.59338136e+01 3 -7.11076376e+01 -5.70547709e-01 7.53127110e+01 | -7.11076376e+01 -5.70547709e-01 7.53127110e+01 4 -8.48753274e+01 -8.11045459e+01 -1.81758011e+01 | -8.48753274e+01 -8.11045459e+01 -1.81758011e+01 5 1.31758028e+02 4.68969892e+01 -1.03070724e+02 | 1.31758028e+02 4.68969892e+01 -1.03070724e+02 6 2.42249375e+01 3.47781044e+01 4.59338136e+01 | 2.42249375e+01 3.47781044e+01 4.59338136e+01 7 -7.11076376e+01 -5.70547709e-01 7.53127110e+01 | -7.11076376e+01 -5.70547709e-01 7.53127110e+01 8 -8.48753274e+01 -8.11045459e+01 -1.81758011e+01 | -8.48753274e+01 -8.11045459e+01 -1.81758011e+01 9 1.31758028e+02 4.68969892e+01 -1.03070724e+02 | 1.31758028e+02 4.68969892e+01 -1.03070724e+02 10 2.42249375e+01 3.47781044e+01 4.59338136e+01 | 2.42249375e+01 3.47781044e+01 4.59338136e+01 11 -7.11076376e+01 -5.70547709e-01 7.53127110e+01 | -7.11076376e+01 -5.70547709e-01 7.53127110e+01 12 -8.48753274e+01 -8.11045459e+01 -1.81758011e+01 | -8.48753274e+01 -8.11045459e+01 -1.81758011e+01 13 1.31758028e+02 4.68969892e+01 -1.03070724e+02 | 1.31758028e+02 4.68969892e+01 -1.03070724e+02 14 2.42249375e+01 3.47781044e+01 4.59338136e+01 | 2.42249375e+01 3.47781044e+01 4.59338136e+01 15 -7.11076376e+01 -5.70547709e-01 7.53127110e+01 | -7.11076376e+01 -5.70547709e-01 7.53127110e+01 16 -8.48753274e+01 -8.11045459e+01 -1.81758011e+01 | -8.48753274e+01 -8.11045459e+01 -1.81758011e+01 17 1.31758028e+02 4.68969892e+01 -1.03070724e+02 | 1.31758028e+02 4.68969892e+01 -1.03070724e+02 18 2.42249375e+01 3.47781044e+01 4.59338136e+01 | 2.42249375e+01 3.47781044e+01 4.59338136e+01 19 -7.11076376e+01 -5.70547709e-01 7.53127110e+01 | -7.11076376e+01 -5.70547709e-01 7.53127110e+01 20 -8.48753274e+01 -8.11045459e+01 -1.81758011e+01 | -8.48753274e+01 -8.11045459e+01 -1.81758011e+01 21 1.31758028e+02 4.68969892e+01 -1.03070724e+02 | 1.31758028e+02 4.68969892e+01 -1.03070724e+02 22 2.42249375e+01 3.47781044e+01 4.59338136e+01 | 2.42249375e+01 3.47781044e+01 4.59338136e+01 23 -7.11076376e+01 -5.70547709e-01 7.53127110e+01 | -7.11076376e+01 -5.70547709e-01 7.53127110e+01 24 -8.48753274e+01 -8.11045459e+01 -1.81758011e+01 | -8.48753274e+01 -8.11045459e+01 -1.81758011e+01 25 1.31758028e+02 4.68969892e+01 -1.03070724e+02 | 1.31758028e+02 4.68969892e+01 -1.03070724e+02 26 2.42249375e+01 3.47781044e+01 4.59338136e+01 | 2.42249375e+01 3.47781044e+01 4.59338136e+01 27 -7.11076376e+01 -5.70547709e-01 7.53127110e+01 | -7.11076376e+01 -5.70547709e-01 7.53127110e+01 28 -8.48753274e+01 -8.11045459e+01 -1.81758011e+01 | -8.48753274e+01 -8.11045459e+01 -1.81758011e+01 29 1.31758028e+02 4.68969892e+01 -1.03070724e+02 | 1.31758028e+02 4.68969892e+01 -1.03070724e+02 30 2.42249375e+01 3.47781044e+01 4.59338136e+01 | 2.42249375e+01 3.47781044e+01 4.59338136e+01 31 -7.11076376e+01 -5.70547709e-01 7.53127110e+01 | -7.11076376e+01 -5.70547709e-01 7.53127110e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe W, PBC = TTF (Configuration in file "config-FeW-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)) = 246.67479281940663 2^p V(r_1,...,r_N) = 246.67479281940638 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 1.42860792e+01 -3.61463200e+01 -6.73504963e+01 | 1.42860792e+01 -3.61463200e+01 -6.73504963e+01 1 -1.34066588e+02 7.54186347e+00 -1.57017420e+02 | -1.34066588e+02 7.54186347e+00 -1.57017420e+02 2 -5.07454648e+01 -1.08262875e+01 5.52117238e+01 | -5.07454648e+01 -1.08262875e+01 5.52117238e+01 3 1.70525973e+02 3.94307440e+01 1.69156193e+02 | 1.70525973e+02 3.94307440e+01 1.69156193e+02 4 1.42860792e+01 -3.61463200e+01 -6.73504963e+01 | 1.42860792e+01 -3.61463200e+01 -6.73504963e+01 5 -1.34066588e+02 7.54186347e+00 -1.57017420e+02 | -1.34066588e+02 7.54186347e+00 -1.57017420e+02 6 -5.07454648e+01 -1.08262875e+01 5.52117238e+01 | -5.07454648e+01 -1.08262875e+01 5.52117238e+01 7 1.70525973e+02 3.94307440e+01 1.69156193e+02 | 1.70525973e+02 3.94307440e+01 1.69156193e+02 8 1.42860792e+01 -3.61463200e+01 -6.73504963e+01 | 1.42860792e+01 -3.61463200e+01 -6.73504963e+01 9 -1.34066588e+02 7.54186347e+00 -1.57017420e+02 | -1.34066588e+02 7.54186347e+00 -1.57017420e+02 10 -5.07454648e+01 -1.08262875e+01 5.52117238e+01 | -5.07454648e+01 -1.08262875e+01 5.52117238e+01 11 1.70525973e+02 3.94307440e+01 1.69156193e+02 | 1.70525973e+02 3.94307440e+01 1.69156193e+02 12 1.42860792e+01 -3.61463200e+01 -6.73504963e+01 | 1.42860792e+01 -3.61463200e+01 -6.73504963e+01 13 -1.34066588e+02 7.54186347e+00 -1.57017420e+02 | -1.34066588e+02 7.54186347e+00 -1.57017420e+02 14 -5.07454648e+01 -1.08262875e+01 5.52117238e+01 | -5.07454648e+01 -1.08262875e+01 5.52117238e+01 15 1.70525973e+02 3.94307440e+01 1.69156193e+02 | 1.70525973e+02 3.94307440e+01 1.69156193e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe W, PBC = TFT (Configuration in file "config-FeW-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)) = 241.41666831319625 2^p V(r_1,...,r_N) = 241.4166683131965 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 -6.30579523e+01 -3.29110005e+01 -6.61557522e+01 | -6.30579523e+01 -3.29110005e+01 -6.61557522e+01 1 1.72249015e+01 1.11083666e+02 -1.06918783e+02 | 1.72249015e+01 1.11083666e+02 -1.06918783e+02 2 7.60749124e+01 -1.59740142e+02 1.47232740e+02 | 7.60749124e+01 -1.59740142e+02 1.47232740e+02 3 -3.02418616e+01 8.15674761e+01 2.58417956e+01 | -3.02418616e+01 8.15674761e+01 2.58417956e+01 4 -6.30579523e+01 -3.29110005e+01 -6.61557522e+01 | -6.30579523e+01 -3.29110005e+01 -6.61557522e+01 5 1.72249015e+01 1.11083666e+02 -1.06918783e+02 | 1.72249015e+01 1.11083666e+02 -1.06918783e+02 6 7.60749124e+01 -1.59740142e+02 1.47232740e+02 | 7.60749124e+01 -1.59740142e+02 1.47232740e+02 7 -3.02418616e+01 8.15674761e+01 2.58417956e+01 | -3.02418616e+01 8.15674761e+01 2.58417956e+01 8 -6.30579523e+01 -3.29110005e+01 -6.61557522e+01 | -6.30579523e+01 -3.29110005e+01 -6.61557522e+01 9 1.72249015e+01 1.11083666e+02 -1.06918783e+02 | 1.72249015e+01 1.11083666e+02 -1.06918783e+02 10 7.60749124e+01 -1.59740142e+02 1.47232740e+02 | 7.60749124e+01 -1.59740142e+02 1.47232740e+02 11 -3.02418616e+01 8.15674761e+01 2.58417956e+01 | -3.02418616e+01 8.15674761e+01 2.58417956e+01 12 -6.30579523e+01 -3.29110005e+01 -6.61557522e+01 | -6.30579523e+01 -3.29110005e+01 -6.61557522e+01 13 1.72249015e+01 1.11083666e+02 -1.06918783e+02 | 1.72249015e+01 1.11083666e+02 -1.06918783e+02 14 7.60749124e+01 -1.59740142e+02 1.47232740e+02 | 7.60749124e+01 -1.59740142e+02 1.47232740e+02 15 -3.02418616e+01 8.15674761e+01 2.58417956e+01 | -3.02418616e+01 8.15674761e+01 2.58417956e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe W, PBC = TFF (Configuration in file "config-FeW-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)) = 17.554693034462666 2^p V(r_1,...,r_N) = 17.554693034462655 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 9.81590341e+00 -3.22944217e+01 -2.15935441e+01 | 9.81590341e+00 -3.22944217e+01 -2.15935441e+01 1 -1.54362904e+01 3.77637828e+01 -2.62735833e+01 | -1.54362904e+01 3.77637828e+01 -2.62735833e+01 2 2.97533978e+01 -4.93815775e+01 3.39075139e+01 | 2.97533978e+01 -4.93815775e+01 3.39075139e+01 3 -2.41330108e+01 4.39122164e+01 1.39596135e+01 | -2.41330108e+01 4.39122164e+01 1.39596135e+01 4 9.81590341e+00 -3.22944217e+01 -2.15935441e+01 | 9.81590341e+00 -3.22944217e+01 -2.15935441e+01 5 -1.54362904e+01 3.77637828e+01 -2.62735833e+01 | -1.54362904e+01 3.77637828e+01 -2.62735833e+01 6 2.97533978e+01 -4.93815775e+01 3.39075139e+01 | 2.97533978e+01 -4.93815775e+01 3.39075139e+01 7 -2.41330108e+01 4.39122164e+01 1.39596135e+01 | -2.41330108e+01 4.39122164e+01 1.39596135e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe W, PBC = FTT (Configuration in file "config-FeW-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)) = 185.5429837386221 2^p V(r_1,...,r_N) = 185.54298373862224 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 -9.54529630e+01 4.36176486e+01 -3.52903884e+00 | -9.54529630e+01 4.36176486e+01 -3.52903884e+00 1 1.23449692e+02 -6.55610541e+01 -4.84156826e+00 | 1.23449692e+02 -6.55610541e+01 -4.84156826e+00 2 5.79925930e+01 2.34191441e+01 -2.32928359e+01 | 5.79925930e+01 2.34191441e+01 -2.32928359e+01 3 -8.59893218e+01 -1.47573864e+00 3.16634430e+01 | -8.59893218e+01 -1.47573864e+00 3.16634430e+01 4 -9.54529630e+01 4.36176486e+01 -3.52903884e+00 | -9.54529630e+01 4.36176486e+01 -3.52903884e+00 5 1.23449692e+02 -6.55610541e+01 -4.84156826e+00 | 1.23449692e+02 -6.55610541e+01 -4.84156826e+00 6 5.79925930e+01 2.34191441e+01 -2.32928359e+01 | 5.79925930e+01 2.34191441e+01 -2.32928359e+01 7 -8.59893218e+01 -1.47573864e+00 3.16634430e+01 | -8.59893218e+01 -1.47573864e+00 3.16634430e+01 8 -9.54529630e+01 4.36176486e+01 -3.52903884e+00 | -9.54529630e+01 4.36176486e+01 -3.52903884e+00 9 1.23449692e+02 -6.55610541e+01 -4.84156826e+00 | 1.23449692e+02 -6.55610541e+01 -4.84156826e+00 10 5.79925930e+01 2.34191441e+01 -2.32928359e+01 | 5.79925930e+01 2.34191441e+01 -2.32928359e+01 11 -8.59893218e+01 -1.47573864e+00 3.16634430e+01 | -8.59893218e+01 -1.47573864e+00 3.16634430e+01 12 -9.54529630e+01 4.36176486e+01 -3.52903884e+00 | -9.54529630e+01 4.36176486e+01 -3.52903884e+00 13 1.23449692e+02 -6.55610541e+01 -4.84156826e+00 | 1.23449692e+02 -6.55610541e+01 -4.84156826e+00 14 5.79925930e+01 2.34191441e+01 -2.32928359e+01 | 5.79925930e+01 2.34191441e+01 -2.32928359e+01 15 -8.59893218e+01 -1.47573864e+00 3.16634430e+01 | -8.59893218e+01 -1.47573864e+00 3.16634430e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe W, PBC = FTF (Configuration in file "config-FeW-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)) = 126.28828177428426 2^p V(r_1,...,r_N) = 126.28828177428424 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 -8.36511815e+01 -7.49718371e+01 -1.18165009e+02 | -8.36511815e+01 -7.49718371e+01 -1.18165009e+02 1 4.48548944e+01 2.27272425e+01 -3.10061687e+01 | 4.48548944e+01 2.27272425e+01 -3.10061687e+01 2 1.52021793e+02 -1.01884181e+02 1.06125840e+02 | 1.52021793e+02 -1.01884181e+02 1.06125840e+02 3 -1.13225506e+02 1.54128775e+02 4.30453368e+01 | -1.13225506e+02 1.54128775e+02 4.30453368e+01 4 -8.36511815e+01 -7.49718371e+01 -1.18165009e+02 | -8.36511815e+01 -7.49718371e+01 -1.18165009e+02 5 4.48548944e+01 2.27272425e+01 -3.10061687e+01 | 4.48548944e+01 2.27272425e+01 -3.10061687e+01 6 1.52021793e+02 -1.01884181e+02 1.06125840e+02 | 1.52021793e+02 -1.01884181e+02 1.06125840e+02 7 -1.13225506e+02 1.54128775e+02 4.30453368e+01 | -1.13225506e+02 1.54128775e+02 4.30453368e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe W, PBC = FFT (Configuration in file "config-FeW-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)) = 113.11900111712954 2^p V(r_1,...,r_N) = 113.11900111712951 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 -6.10372391e+01 -2.31752432e+01 -2.40577934e+01 | -6.10372391e+01 -2.31752432e+01 -2.40577934e+01 1 6.22585079e+01 1.38048922e+02 -6.41306918e+01 | 6.22585079e+01 1.38048922e+02 -6.41306918e+01 2 3.99997258e+01 -1.45913326e+02 8.59551593e+01 | 3.99997258e+01 -1.45913326e+02 8.59551593e+01 3 -4.12209946e+01 3.10396472e+01 2.23332592e+00 | -4.12209946e+01 3.10396472e+01 2.23332592e+00 4 -6.10372391e+01 -2.31752432e+01 -2.40577934e+01 | -6.10372391e+01 -2.31752432e+01 -2.40577934e+01 5 6.22585079e+01 1.38048922e+02 -6.41306918e+01 | 6.22585079e+01 1.38048922e+02 -6.41306918e+01 6 3.99997258e+01 -1.45913326e+02 8.59551593e+01 | 3.99997258e+01 -1.45913326e+02 8.59551593e+01 7 -4.12209946e+01 3.10396472e+01 2.23332592e+00 | -4.12209946e+01 3.10396472e+01 2.23332592e+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.