!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005 Supported species : Cu Fe Ni random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTT (Configuration in file "config-Cu-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)) = 63.048682945981426 2^p V(r_1,...,r_N) = 63.048682945981895 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 1.71219658e+01 -2.53156294e+01 -8.68895362e+00 | 1.71219658e+01 -2.53156294e+01 -8.68895362e+00 1 -2.94177976e+01 2.08199723e+01 -1.15628997e+01 | -2.94177976e+01 2.08199723e+01 -1.15628997e+01 2 -4.96528992e+00 -1.12419441e+01 -1.69853628e+00 | -4.96528992e+00 -1.12419441e+01 -1.69853628e+00 3 1.72611217e+01 1.57376012e+01 2.19503897e+01 | 1.72611217e+01 1.57376012e+01 2.19503897e+01 4 1.71219658e+01 -2.53156294e+01 -8.68895362e+00 | 1.71219658e+01 -2.53156294e+01 -8.68895362e+00 5 -2.94177976e+01 2.08199723e+01 -1.15628997e+01 | -2.94177976e+01 2.08199723e+01 -1.15628997e+01 6 -4.96528992e+00 -1.12419441e+01 -1.69853628e+00 | -4.96528992e+00 -1.12419441e+01 -1.69853628e+00 7 1.72611217e+01 1.57376012e+01 2.19503897e+01 | 1.72611217e+01 1.57376012e+01 2.19503897e+01 8 1.71219658e+01 -2.53156294e+01 -8.68895362e+00 | 1.71219658e+01 -2.53156294e+01 -8.68895362e+00 9 -2.94177976e+01 2.08199723e+01 -1.15628997e+01 | -2.94177976e+01 2.08199723e+01 -1.15628997e+01 10 -4.96528992e+00 -1.12419441e+01 -1.69853628e+00 | -4.96528992e+00 -1.12419441e+01 -1.69853628e+00 11 1.72611217e+01 1.57376012e+01 2.19503897e+01 | 1.72611217e+01 1.57376012e+01 2.19503897e+01 12 1.71219658e+01 -2.53156294e+01 -8.68895362e+00 | 1.71219658e+01 -2.53156294e+01 -8.68895362e+00 13 -2.94177976e+01 2.08199723e+01 -1.15628997e+01 | -2.94177976e+01 2.08199723e+01 -1.15628997e+01 14 -4.96528992e+00 -1.12419441e+01 -1.69853628e+00 | -4.96528992e+00 -1.12419441e+01 -1.69853628e+00 15 1.72611217e+01 1.57376012e+01 2.19503897e+01 | 1.72611217e+01 1.57376012e+01 2.19503897e+01 16 1.71219658e+01 -2.53156294e+01 -8.68895362e+00 | 1.71219658e+01 -2.53156294e+01 -8.68895362e+00 17 -2.94177976e+01 2.08199723e+01 -1.15628997e+01 | -2.94177976e+01 2.08199723e+01 -1.15628997e+01 18 -4.96528992e+00 -1.12419441e+01 -1.69853628e+00 | -4.96528992e+00 -1.12419441e+01 -1.69853628e+00 19 1.72611217e+01 1.57376012e+01 2.19503897e+01 | 1.72611217e+01 1.57376012e+01 2.19503897e+01 20 1.71219658e+01 -2.53156294e+01 -8.68895362e+00 | 1.71219658e+01 -2.53156294e+01 -8.68895362e+00 21 -2.94177976e+01 2.08199723e+01 -1.15628997e+01 | -2.94177976e+01 2.08199723e+01 -1.15628997e+01 22 -4.96528992e+00 -1.12419441e+01 -1.69853628e+00 | -4.96528992e+00 -1.12419441e+01 -1.69853628e+00 23 1.72611217e+01 1.57376012e+01 2.19503897e+01 | 1.72611217e+01 1.57376012e+01 2.19503897e+01 24 1.71219658e+01 -2.53156294e+01 -8.68895362e+00 | 1.71219658e+01 -2.53156294e+01 -8.68895362e+00 25 -2.94177976e+01 2.08199723e+01 -1.15628997e+01 | -2.94177976e+01 2.08199723e+01 -1.15628997e+01 26 -4.96528992e+00 -1.12419441e+01 -1.69853628e+00 | -4.96528992e+00 -1.12419441e+01 -1.69853628e+00 27 1.72611217e+01 1.57376012e+01 2.19503897e+01 | 1.72611217e+01 1.57376012e+01 2.19503897e+01 28 1.71219658e+01 -2.53156294e+01 -8.68895362e+00 | 1.71219658e+01 -2.53156294e+01 -8.68895362e+00 29 -2.94177976e+01 2.08199723e+01 -1.15628997e+01 | -2.94177976e+01 2.08199723e+01 -1.15628997e+01 30 -4.96528992e+00 -1.12419441e+01 -1.69853628e+00 | -4.96528992e+00 -1.12419441e+01 -1.69853628e+00 31 1.72611217e+01 1.57376012e+01 2.19503897e+01 | 1.72611217e+01 1.57376012e+01 2.19503897e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTF (Configuration in file "config-Cu-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)) = 12.379244358699207 2^p V(r_1,...,r_N) = 12.379244358699172 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.31351593e+00 3.84595098e+00 -1.73114656e+01 | -4.31351593e+00 3.84595098e+00 -1.73114656e+01 1 9.08817822e+00 5.12299167e+00 -2.14457157e+01 | 9.08817822e+00 5.12299167e+00 -2.14457157e+01 2 2.45058193e-01 -9.16115111e+00 1.56241034e+01 | 2.45058193e-01 -9.16115111e+00 1.56241034e+01 3 -5.01972049e+00 1.92208459e-01 2.31330779e+01 | -5.01972049e+00 1.92208459e-01 2.31330779e+01 4 -4.31351593e+00 3.84595098e+00 -1.73114656e+01 | -4.31351593e+00 3.84595098e+00 -1.73114656e+01 5 9.08817822e+00 5.12299167e+00 -2.14457157e+01 | 9.08817822e+00 5.12299167e+00 -2.14457157e+01 6 2.45058193e-01 -9.16115111e+00 1.56241034e+01 | 2.45058193e-01 -9.16115111e+00 1.56241034e+01 7 -5.01972049e+00 1.92208459e-01 2.31330779e+01 | -5.01972049e+00 1.92208459e-01 2.31330779e+01 8 -4.31351593e+00 3.84595098e+00 -1.73114656e+01 | -4.31351593e+00 3.84595098e+00 -1.73114656e+01 9 9.08817822e+00 5.12299167e+00 -2.14457157e+01 | 9.08817822e+00 5.12299167e+00 -2.14457157e+01 10 2.45058193e-01 -9.16115111e+00 1.56241034e+01 | 2.45058193e-01 -9.16115111e+00 1.56241034e+01 11 -5.01972049e+00 1.92208459e-01 2.31330779e+01 | -5.01972049e+00 1.92208459e-01 2.31330779e+01 12 -4.31351593e+00 3.84595098e+00 -1.73114656e+01 | -4.31351593e+00 3.84595098e+00 -1.73114656e+01 13 9.08817822e+00 5.12299167e+00 -2.14457157e+01 | 9.08817822e+00 5.12299167e+00 -2.14457157e+01 14 2.45058193e-01 -9.16115111e+00 1.56241034e+01 | 2.45058193e-01 -9.16115111e+00 1.56241034e+01 15 -5.01972049e+00 1.92208459e-01 2.31330779e+01 | -5.01972049e+00 1.92208459e-01 2.31330779e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFT (Configuration in file "config-Cu-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)) = 7.241036800836904 2^p V(r_1,...,r_N) = 7.241036800836902 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 -1.35476156e+01 -1.06855568e+01 1.85543841e+01 | -1.35476156e+01 -1.06855568e+01 1.85543841e+01 1 8.50314145e+00 1.05551995e+01 1.53909536e+01 | 8.50314145e+00 1.05551995e+01 1.53909536e+01 2 1.59656562e+01 -1.30041174e+01 -2.01053441e+01 | 1.59656562e+01 -1.30041174e+01 -2.01053441e+01 3 -1.09211820e+01 1.31344747e+01 -1.38399935e+01 | -1.09211820e+01 1.31344747e+01 -1.38399935e+01 4 -1.35476156e+01 -1.06855568e+01 1.85543841e+01 | -1.35476156e+01 -1.06855568e+01 1.85543841e+01 5 8.50314145e+00 1.05551995e+01 1.53909536e+01 | 8.50314145e+00 1.05551995e+01 1.53909536e+01 6 1.59656562e+01 -1.30041174e+01 -2.01053441e+01 | 1.59656562e+01 -1.30041174e+01 -2.01053441e+01 7 -1.09211820e+01 1.31344747e+01 -1.38399935e+01 | -1.09211820e+01 1.31344747e+01 -1.38399935e+01 8 -1.35476156e+01 -1.06855568e+01 1.85543841e+01 | -1.35476156e+01 -1.06855568e+01 1.85543841e+01 9 8.50314145e+00 1.05551995e+01 1.53909536e+01 | 8.50314145e+00 1.05551995e+01 1.53909536e+01 10 1.59656562e+01 -1.30041174e+01 -2.01053441e+01 | 1.59656562e+01 -1.30041174e+01 -2.01053441e+01 11 -1.09211820e+01 1.31344747e+01 -1.38399935e+01 | -1.09211820e+01 1.31344747e+01 -1.38399935e+01 12 -1.35476156e+01 -1.06855568e+01 1.85543841e+01 | -1.35476156e+01 -1.06855568e+01 1.85543841e+01 13 8.50314145e+00 1.05551995e+01 1.53909536e+01 | 8.50314145e+00 1.05551995e+01 1.53909536e+01 14 1.59656562e+01 -1.30041174e+01 -2.01053441e+01 | 1.59656562e+01 -1.30041174e+01 -2.01053441e+01 15 -1.09211820e+01 1.31344747e+01 -1.38399935e+01 | -1.09211820e+01 1.31344747e+01 -1.38399935e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFF (Configuration in file "config-Cu-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)) = 20.22889005193314 2^p V(r_1,...,r_N) = 20.22889005193314 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 -1.45542182e+01 -1.55986417e+01 -1.99950216e+01 | -1.45542182e+01 -1.55986417e+01 -1.99950216e+01 1 1.00789379e+01 3.32663568e+01 -2.74176651e+01 | 1.00789379e+01 3.32663568e+01 -2.74176651e+01 2 1.36768223e+01 -3.14362737e+01 3.33575951e+01 | 1.36768223e+01 -3.14362737e+01 3.33575951e+01 3 -9.20154195e+00 1.37685585e+01 1.40550916e+01 | -9.20154195e+00 1.37685585e+01 1.40550916e+01 4 -1.45542182e+01 -1.55986417e+01 -1.99950216e+01 | -1.45542182e+01 -1.55986417e+01 -1.99950216e+01 5 1.00789379e+01 3.32663568e+01 -2.74176651e+01 | 1.00789379e+01 3.32663568e+01 -2.74176651e+01 6 1.36768223e+01 -3.14362737e+01 3.33575951e+01 | 1.36768223e+01 -3.14362737e+01 3.33575951e+01 7 -9.20154195e+00 1.37685585e+01 1.40550916e+01 | -9.20154195e+00 1.37685585e+01 1.40550916e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTT (Configuration in file "config-Cu-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)) = 9.455899815774375 2^p V(r_1,...,r_N) = 9.45589981577437 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 -1.46238734e+01 3.10037204e+00 3.08133501e+00 | -1.46238734e+01 3.10037204e+00 3.08133501e+00 1 1.53320050e+01 -1.34005060e+01 1.22000179e+01 | 1.53320050e+01 -1.34005060e+01 1.22000179e+01 2 1.74430536e+01 1.72264465e+01 -1.14319797e+01 | 1.74430536e+01 1.72264465e+01 -1.14319797e+01 3 -1.81511852e+01 -6.92631259e+00 -3.84937319e+00 | -1.81511852e+01 -6.92631259e+00 -3.84937319e+00 4 -1.46238734e+01 3.10037204e+00 3.08133501e+00 | -1.46238734e+01 3.10037204e+00 3.08133501e+00 5 1.53320050e+01 -1.34005060e+01 1.22000179e+01 | 1.53320050e+01 -1.34005060e+01 1.22000179e+01 6 1.74430536e+01 1.72264465e+01 -1.14319797e+01 | 1.74430536e+01 1.72264465e+01 -1.14319797e+01 7 -1.81511852e+01 -6.92631259e+00 -3.84937319e+00 | -1.81511852e+01 -6.92631259e+00 -3.84937319e+00 8 -1.46238734e+01 3.10037204e+00 3.08133501e+00 | -1.46238734e+01 3.10037204e+00 3.08133501e+00 9 1.53320050e+01 -1.34005060e+01 1.22000179e+01 | 1.53320050e+01 -1.34005060e+01 1.22000179e+01 10 1.74430536e+01 1.72264465e+01 -1.14319797e+01 | 1.74430536e+01 1.72264465e+01 -1.14319797e+01 11 -1.81511852e+01 -6.92631259e+00 -3.84937319e+00 | -1.81511852e+01 -6.92631259e+00 -3.84937319e+00 12 -1.46238734e+01 3.10037204e+00 3.08133501e+00 | -1.46238734e+01 3.10037204e+00 3.08133501e+00 13 1.53320050e+01 -1.34005060e+01 1.22000179e+01 | 1.53320050e+01 -1.34005060e+01 1.22000179e+01 14 1.74430536e+01 1.72264465e+01 -1.14319797e+01 | 1.74430536e+01 1.72264465e+01 -1.14319797e+01 15 -1.81511852e+01 -6.92631259e+00 -3.84937319e+00 | -1.81511852e+01 -6.92631259e+00 -3.84937319e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTF (Configuration in file "config-Cu-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)) = 37.00262238985309 2^p V(r_1,...,r_N) = 37.002622389853066 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 -3.08281632e+01 2.05810215e+01 -2.68784328e+01 | -3.08281632e+01 2.05810215e+01 -2.68784328e+01 1 3.85918376e+01 -2.05969083e+01 -2.86486708e+01 | 3.85918376e+01 -2.05969083e+01 -2.86486708e+01 2 2.78831135e+01 1.37884754e+01 2.48301202e+01 | 2.78831135e+01 1.37884754e+01 2.48301202e+01 3 -3.56467879e+01 -1.37725885e+01 3.06969834e+01 | -3.56467879e+01 -1.37725885e+01 3.06969834e+01 4 -3.08281632e+01 2.05810215e+01 -2.68784328e+01 | -3.08281632e+01 2.05810215e+01 -2.68784328e+01 5 3.85918376e+01 -2.05969083e+01 -2.86486708e+01 | 3.85918376e+01 -2.05969083e+01 -2.86486708e+01 6 2.78831135e+01 1.37884754e+01 2.48301202e+01 | 2.78831135e+01 1.37884754e+01 2.48301202e+01 7 -3.56467879e+01 -1.37725885e+01 3.06969834e+01 | -3.56467879e+01 -1.37725885e+01 3.06969834e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FFT (Configuration in file "config-Cu-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)) = -4.2525223260415705 2^p V(r_1,...,r_N) = -4.252522326041567 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 -8.07521118e+00 -1.22984313e+01 -8.41785909e+00 | -8.07521118e+00 -1.22984313e+01 -8.41785909e+00 1 1.07704377e+01 1.06409157e+01 -1.10627512e+01 | 1.07704377e+01 1.06409157e+01 -1.10627512e+01 2 6.75767531e+00 -1.04791291e+01 8.50680214e+00 | 6.75767531e+00 -1.04791291e+01 8.50680214e+00 3 -9.45290185e+00 1.21366447e+01 1.09738081e+01 | -9.45290185e+00 1.21366447e+01 1.09738081e+01 4 -8.07521118e+00 -1.22984313e+01 -8.41785909e+00 | -8.07521118e+00 -1.22984313e+01 -8.41785909e+00 5 1.07704377e+01 1.06409157e+01 -1.10627512e+01 | 1.07704377e+01 1.06409157e+01 -1.10627512e+01 6 6.75767531e+00 -1.04791291e+01 8.50680214e+00 | 6.75767531e+00 -1.04791291e+01 8.50680214e+00 7 -9.45290185e+00 1.21366447e+01 1.09738081e+01 | -9.45290185e+00 1.21366447e+01 1.09738081e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTT (Configuration in file "config-Fe-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=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)) = -12.806155977771853 2^p V(r_1,...,r_N) = -12.806155977771423 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 -1.36045125e+01 1.14817769e+01 5.64465008e+00 | -1.36045125e+01 1.14817769e+01 5.64465008e+00 1 7.72176274e+00 -1.15813389e+01 5.92696754e+00 | 7.72176274e+00 -1.15813389e+01 5.92696754e+00 2 7.55746071e-01 1.46151089e+01 -1.13951852e+01 | 7.55746071e-01 1.46151089e+01 -1.13951852e+01 3 5.12700373e+00 -1.45155468e+01 -1.76432438e-01 | 5.12700373e+00 -1.45155468e+01 -1.76432438e-01 4 -1.36045125e+01 1.14817769e+01 5.64465008e+00 | -1.36045125e+01 1.14817769e+01 5.64465008e+00 5 7.72176274e+00 -1.15813389e+01 5.92696754e+00 | 7.72176274e+00 -1.15813389e+01 5.92696754e+00 6 7.55746071e-01 1.46151089e+01 -1.13951852e+01 | 7.55746071e-01 1.46151089e+01 -1.13951852e+01 7 5.12700373e+00 -1.45155468e+01 -1.76432438e-01 | 5.12700373e+00 -1.45155468e+01 -1.76432438e-01 8 -1.36045125e+01 1.14817769e+01 5.64465008e+00 | -1.36045125e+01 1.14817769e+01 5.64465008e+00 9 7.72176274e+00 -1.15813389e+01 5.92696754e+00 | 7.72176274e+00 -1.15813389e+01 5.92696754e+00 10 7.55746071e-01 1.46151089e+01 -1.13951852e+01 | 7.55746071e-01 1.46151089e+01 -1.13951852e+01 11 5.12700373e+00 -1.45155468e+01 -1.76432438e-01 | 5.12700373e+00 -1.45155468e+01 -1.76432438e-01 12 -1.36045125e+01 1.14817769e+01 5.64465008e+00 | -1.36045125e+01 1.14817769e+01 5.64465008e+00 13 7.72176274e+00 -1.15813389e+01 5.92696754e+00 | 7.72176274e+00 -1.15813389e+01 5.92696754e+00 14 7.55746071e-01 1.46151089e+01 -1.13951852e+01 | 7.55746071e-01 1.46151089e+01 -1.13951852e+01 15 5.12700373e+00 -1.45155468e+01 -1.76432438e-01 | 5.12700373e+00 -1.45155468e+01 -1.76432438e-01 16 -1.36045125e+01 1.14817769e+01 5.64465008e+00 | -1.36045125e+01 1.14817769e+01 5.64465008e+00 17 7.72176274e+00 -1.15813389e+01 5.92696754e+00 | 7.72176274e+00 -1.15813389e+01 5.92696754e+00 18 7.55746071e-01 1.46151089e+01 -1.13951852e+01 | 7.55746071e-01 1.46151089e+01 -1.13951852e+01 19 5.12700373e+00 -1.45155468e+01 -1.76432438e-01 | 5.12700373e+00 -1.45155468e+01 -1.76432438e-01 20 -1.36045125e+01 1.14817769e+01 5.64465008e+00 | -1.36045125e+01 1.14817769e+01 5.64465008e+00 21 7.72176274e+00 -1.15813389e+01 5.92696754e+00 | 7.72176274e+00 -1.15813389e+01 5.92696754e+00 22 7.55746071e-01 1.46151089e+01 -1.13951852e+01 | 7.55746071e-01 1.46151089e+01 -1.13951852e+01 23 5.12700373e+00 -1.45155468e+01 -1.76432438e-01 | 5.12700373e+00 -1.45155468e+01 -1.76432438e-01 24 -1.36045125e+01 1.14817769e+01 5.64465008e+00 | -1.36045125e+01 1.14817769e+01 5.64465008e+00 25 7.72176274e+00 -1.15813389e+01 5.92696754e+00 | 7.72176274e+00 -1.15813389e+01 5.92696754e+00 26 7.55746071e-01 1.46151089e+01 -1.13951852e+01 | 7.55746071e-01 1.46151089e+01 -1.13951852e+01 27 5.12700373e+00 -1.45155468e+01 -1.76432438e-01 | 5.12700373e+00 -1.45155468e+01 -1.76432438e-01 28 -1.36045125e+01 1.14817769e+01 5.64465008e+00 | -1.36045125e+01 1.14817769e+01 5.64465008e+00 29 7.72176274e+00 -1.15813389e+01 5.92696754e+00 | 7.72176274e+00 -1.15813389e+01 5.92696754e+00 30 7.55746071e-01 1.46151089e+01 -1.13951852e+01 | 7.55746071e-01 1.46151089e+01 -1.13951852e+01 31 5.12700373e+00 -1.45155468e+01 -1.76432438e-01 | 5.12700373e+00 -1.45155468e+01 -1.76432438e-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)) = 15.979185992944547 2^p V(r_1,...,r_N) = 15.979185992944569 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 1.17436761e+01 -1.26880311e+01 -1.12812562e+01 | 1.17436761e+01 -1.26880311e+01 -1.12812562e+01 1 -1.35973511e+01 2.00921453e+01 -1.72261933e+01 | -1.35973511e+01 2.00921453e+01 -1.72261933e+01 2 9.14271323e+00 -1.47736883e+01 1.65987201e+01 | 9.14271323e+00 -1.47736883e+01 1.65987201e+01 3 -7.28903823e+00 7.36957414e+00 1.19087294e+01 | -7.28903823e+00 7.36957414e+00 1.19087294e+01 4 1.17436761e+01 -1.26880311e+01 -1.12812562e+01 | 1.17436761e+01 -1.26880311e+01 -1.12812562e+01 5 -1.35973511e+01 2.00921453e+01 -1.72261933e+01 | -1.35973511e+01 2.00921453e+01 -1.72261933e+01 6 9.14271323e+00 -1.47736883e+01 1.65987201e+01 | 9.14271323e+00 -1.47736883e+01 1.65987201e+01 7 -7.28903823e+00 7.36957414e+00 1.19087294e+01 | -7.28903823e+00 7.36957414e+00 1.19087294e+01 8 1.17436761e+01 -1.26880311e+01 -1.12812562e+01 | 1.17436761e+01 -1.26880311e+01 -1.12812562e+01 9 -1.35973511e+01 2.00921453e+01 -1.72261933e+01 | -1.35973511e+01 2.00921453e+01 -1.72261933e+01 10 9.14271323e+00 -1.47736883e+01 1.65987201e+01 | 9.14271323e+00 -1.47736883e+01 1.65987201e+01 11 -7.28903823e+00 7.36957414e+00 1.19087294e+01 | -7.28903823e+00 7.36957414e+00 1.19087294e+01 12 1.17436761e+01 -1.26880311e+01 -1.12812562e+01 | 1.17436761e+01 -1.26880311e+01 -1.12812562e+01 13 -1.35973511e+01 2.00921453e+01 -1.72261933e+01 | -1.35973511e+01 2.00921453e+01 -1.72261933e+01 14 9.14271323e+00 -1.47736883e+01 1.65987201e+01 | 9.14271323e+00 -1.47736883e+01 1.65987201e+01 15 -7.28903823e+00 7.36957414e+00 1.19087294e+01 | -7.28903823e+00 7.36957414e+00 1.19087294e+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)) = 27.38866351871411 2^p V(r_1,...,r_N) = 27.388663518714075 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 2.80233833e+01 -2.05781161e+01 3.23011812e+01 | 2.80233833e+01 -2.05781161e+01 3.23011812e+01 1 5.30877430e+00 1.78113131e+01 2.04259811e+01 | 5.30877430e+00 1.78113131e+01 2.04259811e+01 2 -2.26070163e+01 -1.41255994e+01 -2.96607325e+01 | -2.26070163e+01 -1.41255994e+01 -2.96607325e+01 3 -1.07251413e+01 1.68924023e+01 -2.30664299e+01 | -1.07251413e+01 1.68924023e+01 -2.30664299e+01 4 2.80233833e+01 -2.05781161e+01 3.23011812e+01 | 2.80233833e+01 -2.05781161e+01 3.23011812e+01 5 5.30877430e+00 1.78113131e+01 2.04259811e+01 | 5.30877430e+00 1.78113131e+01 2.04259811e+01 6 -2.26070163e+01 -1.41255994e+01 -2.96607325e+01 | -2.26070163e+01 -1.41255994e+01 -2.96607325e+01 7 -1.07251413e+01 1.68924023e+01 -2.30664299e+01 | -1.07251413e+01 1.68924023e+01 -2.30664299e+01 8 2.80233833e+01 -2.05781161e+01 3.23011812e+01 | 2.80233833e+01 -2.05781161e+01 3.23011812e+01 9 5.30877430e+00 1.78113131e+01 2.04259811e+01 | 5.30877430e+00 1.78113131e+01 2.04259811e+01 10 -2.26070163e+01 -1.41255994e+01 -2.96607325e+01 | -2.26070163e+01 -1.41255994e+01 -2.96607325e+01 11 -1.07251413e+01 1.68924023e+01 -2.30664299e+01 | -1.07251413e+01 1.68924023e+01 -2.30664299e+01 12 2.80233833e+01 -2.05781161e+01 3.23011812e+01 | 2.80233833e+01 -2.05781161e+01 3.23011812e+01 13 5.30877430e+00 1.78113131e+01 2.04259811e+01 | 5.30877430e+00 1.78113131e+01 2.04259811e+01 14 -2.26070163e+01 -1.41255994e+01 -2.96607325e+01 | -2.26070163e+01 -1.41255994e+01 -2.96607325e+01 15 -1.07251413e+01 1.68924023e+01 -2.30664299e+01 | -1.07251413e+01 1.68924023e+01 -2.30664299e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 4.704247954993363 2^p V(r_1,...,r_N) = 4.704247954993375 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 7.75069111e+00 -2.24794111e+01 -1.81304646e+01 | 7.75069111e+00 -2.24794111e+01 -1.81304646e+01 1 -1.16169316e+00 1.47941118e+01 -1.63933994e+01 | -1.16169316e+00 1.47941118e+01 -1.63933994e+01 2 -2.31053353e+00 -1.26999706e+01 1.60152209e+01 | -2.31053353e+00 -1.26999706e+01 1.60152209e+01 3 -4.27846442e+00 2.03852698e+01 1.85086431e+01 | -4.27846442e+00 2.03852698e+01 1.85086431e+01 4 7.75069111e+00 -2.24794111e+01 -1.81304646e+01 | 7.75069111e+00 -2.24794111e+01 -1.81304646e+01 5 -1.16169316e+00 1.47941118e+01 -1.63933994e+01 | -1.16169316e+00 1.47941118e+01 -1.63933994e+01 6 -2.31053353e+00 -1.26999706e+01 1.60152209e+01 | -2.31053353e+00 -1.26999706e+01 1.60152209e+01 7 -4.27846442e+00 2.03852698e+01 1.85086431e+01 | -4.27846442e+00 2.03852698e+01 1.85086431e+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)) = 6.80282517355176 2^p V(r_1,...,r_N) = 6.802825173551738 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 -9.37248525e+00 -3.61618558e+01 -3.80456454e+01 | -9.37248525e+00 -3.61618558e+01 -3.80456454e+01 1 6.46073647e+00 6.36419381e+00 -6.61342610e+00 | 6.46073647e+00 6.36419381e+00 -6.61342610e+00 2 1.02319308e+01 -7.68113652e+00 7.85696338e+00 | 1.02319308e+01 -7.68113652e+00 7.85696338e+00 3 -7.32018201e+00 3.74787986e+01 3.68021081e+01 | -7.32018201e+00 3.74787986e+01 3.68021081e+01 4 -9.37248525e+00 -3.61618558e+01 -3.80456454e+01 | -9.37248525e+00 -3.61618558e+01 -3.80456454e+01 5 6.46073647e+00 6.36419381e+00 -6.61342610e+00 | 6.46073647e+00 6.36419381e+00 -6.61342610e+00 6 1.02319308e+01 -7.68113652e+00 7.85696338e+00 | 1.02319308e+01 -7.68113652e+00 7.85696338e+00 7 -7.32018201e+00 3.74787986e+01 3.68021081e+01 | -7.32018201e+00 3.74787986e+01 3.68021081e+01 8 -9.37248525e+00 -3.61618558e+01 -3.80456454e+01 | -9.37248525e+00 -3.61618558e+01 -3.80456454e+01 9 6.46073647e+00 6.36419381e+00 -6.61342610e+00 | 6.46073647e+00 6.36419381e+00 -6.61342610e+00 10 1.02319308e+01 -7.68113652e+00 7.85696338e+00 | 1.02319308e+01 -7.68113652e+00 7.85696338e+00 11 -7.32018201e+00 3.74787986e+01 3.68021081e+01 | -7.32018201e+00 3.74787986e+01 3.68021081e+01 12 -9.37248525e+00 -3.61618558e+01 -3.80456454e+01 | -9.37248525e+00 -3.61618558e+01 -3.80456454e+01 13 6.46073647e+00 6.36419381e+00 -6.61342610e+00 | 6.46073647e+00 6.36419381e+00 -6.61342610e+00 14 1.02319308e+01 -7.68113652e+00 7.85696338e+00 | 1.02319308e+01 -7.68113652e+00 7.85696338e+00 15 -7.32018201e+00 3.74787986e+01 3.68021081e+01 | -7.32018201e+00 3.74787986e+01 3.68021081e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 6.517117476807927 2^p V(r_1,...,r_N) = 6.517117476807916 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 -1.86788307e+01 -9.53944020e+00 -1.36817246e+01 | -1.86788307e+01 -9.53944020e+00 -1.36817246e+01 1 2.47287061e+01 1.49233353e+01 -1.94615642e+01 | 2.47287061e+01 1.49233353e+01 -1.94615642e+01 2 1.27954038e+01 -9.30251655e+00 1.89941226e+01 | 1.27954038e+01 -9.30251655e+00 1.89941226e+01 3 -1.88452792e+01 3.91862144e+00 1.41491662e+01 | -1.88452792e+01 3.91862144e+00 1.41491662e+01 4 -1.86788307e+01 -9.53944020e+00 -1.36817246e+01 | -1.86788307e+01 -9.53944020e+00 -1.36817246e+01 5 2.47287061e+01 1.49233353e+01 -1.94615642e+01 | 2.47287061e+01 1.49233353e+01 -1.94615642e+01 6 1.27954038e+01 -9.30251655e+00 1.89941226e+01 | 1.27954038e+01 -9.30251655e+00 1.89941226e+01 7 -1.88452792e+01 3.91862144e+00 1.41491662e+01 | -1.88452792e+01 3.91862144e+00 1.41491662e+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)) = -2.6042923953168335 2^p V(r_1,...,r_N) = -2.6042923953168207 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 -7.38888479e+00 -1.72405559e+01 7.78103708e+00 | -7.38888479e+00 -1.72405559e+01 7.78103708e+00 1 1.52980246e+01 1.10537337e+01 7.79540116e+00 | 1.52980246e+01 1.10537337e+01 7.79540116e+00 2 8.36039262e+00 -6.89250208e+00 -8.20009087e-01 | 8.36039262e+00 -6.89250208e+00 -8.20009087e-01 3 -1.62695325e+01 1.30793244e+01 -1.47564291e+01 | -1.62695325e+01 1.30793244e+01 -1.47564291e+01 4 -7.38888479e+00 -1.72405559e+01 7.78103708e+00 | -7.38888479e+00 -1.72405559e+01 7.78103708e+00 5 1.52980246e+01 1.10537337e+01 7.79540116e+00 | 1.52980246e+01 1.10537337e+01 7.79540116e+00 6 8.36039262e+00 -6.89250208e+00 -8.20009087e-01 | 8.36039262e+00 -6.89250208e+00 -8.20009087e-01 7 -1.62695325e+01 1.30793244e+01 -1.47564291e+01 | -1.62695325e+01 1.30793244e+01 -1.47564291e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 128.72919249294668 2^p V(r_1,...,r_N) = 128.72919249294762 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 2.52416369e+01 1.90136919e+01 1.63146319e+01 | 2.52416369e+01 1.90136919e+01 1.63146319e+01 1 -2.25551309e+01 -2.68216113e+01 8.25866106e+00 | -2.25551309e+01 -2.68216113e+01 8.25866106e+00 2 -5.44739052e+01 5.40698486e+01 -1.96312053e+01 | -5.44739052e+01 5.40698486e+01 -1.96312053e+01 3 5.17873992e+01 -4.62619292e+01 -4.94208766e+00 | 5.17873992e+01 -4.62619292e+01 -4.94208766e+00 4 2.52416369e+01 1.90136919e+01 1.63146319e+01 | 2.52416369e+01 1.90136919e+01 1.63146319e+01 5 -2.25551309e+01 -2.68216113e+01 8.25866106e+00 | -2.25551309e+01 -2.68216113e+01 8.25866106e+00 6 -5.44739052e+01 5.40698486e+01 -1.96312053e+01 | -5.44739052e+01 5.40698486e+01 -1.96312053e+01 7 5.17873992e+01 -4.62619292e+01 -4.94208766e+00 | 5.17873992e+01 -4.62619292e+01 -4.94208766e+00 8 2.52416369e+01 1.90136919e+01 1.63146319e+01 | 2.52416369e+01 1.90136919e+01 1.63146319e+01 9 -2.25551309e+01 -2.68216113e+01 8.25866106e+00 | -2.25551309e+01 -2.68216113e+01 8.25866106e+00 10 -5.44739052e+01 5.40698486e+01 -1.96312053e+01 | -5.44739052e+01 5.40698486e+01 -1.96312053e+01 11 5.17873992e+01 -4.62619292e+01 -4.94208766e+00 | 5.17873992e+01 -4.62619292e+01 -4.94208766e+00 12 2.52416369e+01 1.90136919e+01 1.63146319e+01 | 2.52416369e+01 1.90136919e+01 1.63146319e+01 13 -2.25551309e+01 -2.68216113e+01 8.25866106e+00 | -2.25551309e+01 -2.68216113e+01 8.25866106e+00 14 -5.44739052e+01 5.40698486e+01 -1.96312053e+01 | -5.44739052e+01 5.40698486e+01 -1.96312053e+01 15 5.17873992e+01 -4.62619292e+01 -4.94208766e+00 | 5.17873992e+01 -4.62619292e+01 -4.94208766e+00 16 2.52416369e+01 1.90136919e+01 1.63146319e+01 | 2.52416369e+01 1.90136919e+01 1.63146319e+01 17 -2.25551309e+01 -2.68216113e+01 8.25866106e+00 | -2.25551309e+01 -2.68216113e+01 8.25866106e+00 18 -5.44739052e+01 5.40698486e+01 -1.96312053e+01 | -5.44739052e+01 5.40698486e+01 -1.96312053e+01 19 5.17873992e+01 -4.62619292e+01 -4.94208766e+00 | 5.17873992e+01 -4.62619292e+01 -4.94208766e+00 20 2.52416369e+01 1.90136919e+01 1.63146319e+01 | 2.52416369e+01 1.90136919e+01 1.63146319e+01 21 -2.25551309e+01 -2.68216113e+01 8.25866106e+00 | -2.25551309e+01 -2.68216113e+01 8.25866106e+00 22 -5.44739052e+01 5.40698486e+01 -1.96312053e+01 | -5.44739052e+01 5.40698486e+01 -1.96312053e+01 23 5.17873992e+01 -4.62619292e+01 -4.94208766e+00 | 5.17873992e+01 -4.62619292e+01 -4.94208766e+00 24 2.52416369e+01 1.90136919e+01 1.63146319e+01 | 2.52416369e+01 1.90136919e+01 1.63146319e+01 25 -2.25551309e+01 -2.68216113e+01 8.25866106e+00 | -2.25551309e+01 -2.68216113e+01 8.25866106e+00 26 -5.44739052e+01 5.40698486e+01 -1.96312053e+01 | -5.44739052e+01 5.40698486e+01 -1.96312053e+01 27 5.17873992e+01 -4.62619292e+01 -4.94208766e+00 | 5.17873992e+01 -4.62619292e+01 -4.94208766e+00 28 2.52416369e+01 1.90136919e+01 1.63146319e+01 | 2.52416369e+01 1.90136919e+01 1.63146319e+01 29 -2.25551309e+01 -2.68216113e+01 8.25866106e+00 | -2.25551309e+01 -2.68216113e+01 8.25866106e+00 30 -5.44739052e+01 5.40698486e+01 -1.96312053e+01 | -5.44739052e+01 5.40698486e+01 -1.96312053e+01 31 5.17873992e+01 -4.62619292e+01 -4.94208766e+00 | 5.17873992e+01 -4.62619292e+01 -4.94208766e+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)) = 6.3902516823395885 2^p V(r_1,...,r_N) = 6.390251682339522 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 -1.26761508e+01 -1.02446851e+01 -1.96851723e+01 | -1.26761508e+01 -1.02446851e+01 -1.96851723e+01 1 9.59041866e+00 -3.83107217e+00 -2.40033210e+01 | 9.59041866e+00 -3.83107217e+00 -2.40033210e+01 2 1.16281431e+01 6.70666163e+00 2.77837634e+01 | 1.16281431e+01 6.70666163e+00 2.77837634e+01 3 -8.54241094e+00 7.36909560e+00 1.59047300e+01 | -8.54241094e+00 7.36909560e+00 1.59047300e+01 4 -1.26761508e+01 -1.02446851e+01 -1.96851723e+01 | -1.26761508e+01 -1.02446851e+01 -1.96851723e+01 5 9.59041866e+00 -3.83107217e+00 -2.40033210e+01 | 9.59041866e+00 -3.83107217e+00 -2.40033210e+01 6 1.16281431e+01 6.70666163e+00 2.77837634e+01 | 1.16281431e+01 6.70666163e+00 2.77837634e+01 7 -8.54241094e+00 7.36909560e+00 1.59047300e+01 | -8.54241094e+00 7.36909560e+00 1.59047300e+01 8 -1.26761508e+01 -1.02446851e+01 -1.96851723e+01 | -1.26761508e+01 -1.02446851e+01 -1.96851723e+01 9 9.59041866e+00 -3.83107217e+00 -2.40033210e+01 | 9.59041866e+00 -3.83107217e+00 -2.40033210e+01 10 1.16281431e+01 6.70666163e+00 2.77837634e+01 | 1.16281431e+01 6.70666163e+00 2.77837634e+01 11 -8.54241094e+00 7.36909560e+00 1.59047300e+01 | -8.54241094e+00 7.36909560e+00 1.59047300e+01 12 -1.26761508e+01 -1.02446851e+01 -1.96851723e+01 | -1.26761508e+01 -1.02446851e+01 -1.96851723e+01 13 9.59041866e+00 -3.83107217e+00 -2.40033210e+01 | 9.59041866e+00 -3.83107217e+00 -2.40033210e+01 14 1.16281431e+01 6.70666163e+00 2.77837634e+01 | 1.16281431e+01 6.70666163e+00 2.77837634e+01 15 -8.54241094e+00 7.36909560e+00 1.59047300e+01 | -8.54241094e+00 7.36909560e+00 1.59047300e+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)) = -1.9519135677002368 2^p V(r_1,...,r_N) = -1.9519135677001815 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 -8.27219575e+00 -1.17898974e+01 -1.59986181e+01 | -8.27219575e+00 -1.17898974e+01 -1.59986181e+01 1 -1.41452827e+01 1.41847631e+01 -1.04259404e+01 | -1.41452827e+01 1.41847631e+01 -1.04259404e+01 2 4.55149353e+00 -1.51314597e+01 1.67332213e+01 | 4.55149353e+00 -1.51314597e+01 1.67332213e+01 3 1.78659849e+01 1.27365941e+01 9.69133721e+00 | 1.78659849e+01 1.27365941e+01 9.69133721e+00 4 -8.27219575e+00 -1.17898974e+01 -1.59986181e+01 | -8.27219575e+00 -1.17898974e+01 -1.59986181e+01 5 -1.41452827e+01 1.41847631e+01 -1.04259404e+01 | -1.41452827e+01 1.41847631e+01 -1.04259404e+01 6 4.55149353e+00 -1.51314597e+01 1.67332213e+01 | 4.55149353e+00 -1.51314597e+01 1.67332213e+01 7 1.78659849e+01 1.27365941e+01 9.69133721e+00 | 1.78659849e+01 1.27365941e+01 9.69133721e+00 8 -8.27219575e+00 -1.17898974e+01 -1.59986181e+01 | -8.27219575e+00 -1.17898974e+01 -1.59986181e+01 9 -1.41452827e+01 1.41847631e+01 -1.04259404e+01 | -1.41452827e+01 1.41847631e+01 -1.04259404e+01 10 4.55149353e+00 -1.51314597e+01 1.67332213e+01 | 4.55149353e+00 -1.51314597e+01 1.67332213e+01 11 1.78659849e+01 1.27365941e+01 9.69133721e+00 | 1.78659849e+01 1.27365941e+01 9.69133721e+00 12 -8.27219575e+00 -1.17898974e+01 -1.59986181e+01 | -8.27219575e+00 -1.17898974e+01 -1.59986181e+01 13 -1.41452827e+01 1.41847631e+01 -1.04259404e+01 | -1.41452827e+01 1.41847631e+01 -1.04259404e+01 14 4.55149353e+00 -1.51314597e+01 1.67332213e+01 | 4.55149353e+00 -1.51314597e+01 1.67332213e+01 15 1.78659849e+01 1.27365941e+01 9.69133721e+00 | 1.78659849e+01 1.27365941e+01 9.69133721e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -11.022251610993616 2^p V(r_1,...,r_N) = -11.022251610993608 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 6.76400085e+00 -7.12569295e+00 -9.39417981e+00 | 6.76400085e+00 -7.12569295e+00 -9.39417981e+00 1 -2.41759578e+00 1.21419805e+01 -8.93026252e+00 | -2.41759578e+00 1.21419805e+01 -8.93026252e+00 2 1.66606266e+00 -1.68189287e+01 1.03625020e+01 | 1.66606266e+00 -1.68189287e+01 1.03625020e+01 3 -6.01246772e+00 1.18026412e+01 7.96194030e+00 | -6.01246772e+00 1.18026412e+01 7.96194030e+00 4 6.76400085e+00 -7.12569295e+00 -9.39417981e+00 | 6.76400085e+00 -7.12569295e+00 -9.39417981e+00 5 -2.41759578e+00 1.21419805e+01 -8.93026252e+00 | -2.41759578e+00 1.21419805e+01 -8.93026252e+00 6 1.66606266e+00 -1.68189287e+01 1.03625020e+01 | 1.66606266e+00 -1.68189287e+01 1.03625020e+01 7 -6.01246772e+00 1.18026412e+01 7.96194030e+00 | -6.01246772e+00 1.18026412e+01 7.96194030e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 26.37148492749387 2^p V(r_1,...,r_N) = 26.371484927493857 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 -2.83053314e+01 1.39844282e+01 -5.28311125e+00 | -2.83053314e+01 1.39844282e+01 -5.28311125e+00 1 1.72334001e+01 -7.50433306e+00 5.10101860e+00 | 1.72334001e+01 -7.50433306e+00 5.10101860e+00 2 3.76102240e+01 1.82113405e+01 9.64125025e+00 | 3.76102240e+01 1.82113405e+01 9.64125025e+00 3 -2.65382927e+01 -2.46914356e+01 -9.45915761e+00 | -2.65382927e+01 -2.46914356e+01 -9.45915761e+00 4 -2.83053314e+01 1.39844282e+01 -5.28311125e+00 | -2.83053314e+01 1.39844282e+01 -5.28311125e+00 5 1.72334001e+01 -7.50433306e+00 5.10101860e+00 | 1.72334001e+01 -7.50433306e+00 5.10101860e+00 6 3.76102240e+01 1.82113405e+01 9.64125025e+00 | 3.76102240e+01 1.82113405e+01 9.64125025e+00 7 -2.65382927e+01 -2.46914356e+01 -9.45915761e+00 | -2.65382927e+01 -2.46914356e+01 -9.45915761e+00 8 -2.83053314e+01 1.39844282e+01 -5.28311125e+00 | -2.83053314e+01 1.39844282e+01 -5.28311125e+00 9 1.72334001e+01 -7.50433306e+00 5.10101860e+00 | 1.72334001e+01 -7.50433306e+00 5.10101860e+00 10 3.76102240e+01 1.82113405e+01 9.64125025e+00 | 3.76102240e+01 1.82113405e+01 9.64125025e+00 11 -2.65382927e+01 -2.46914356e+01 -9.45915761e+00 | -2.65382927e+01 -2.46914356e+01 -9.45915761e+00 12 -2.83053314e+01 1.39844282e+01 -5.28311125e+00 | -2.83053314e+01 1.39844282e+01 -5.28311125e+00 13 1.72334001e+01 -7.50433306e+00 5.10101860e+00 | 1.72334001e+01 -7.50433306e+00 5.10101860e+00 14 3.76102240e+01 1.82113405e+01 9.64125025e+00 | 3.76102240e+01 1.82113405e+01 9.64125025e+00 15 -2.65382927e+01 -2.46914356e+01 -9.45915761e+00 | -2.65382927e+01 -2.46914356e+01 -9.45915761e+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)) = 80.7155360342393 2^p V(r_1,...,r_N) = 80.71553603423928 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.18760875e+01 -2.45818690e+01 -6.33384979e+01 | -4.18760875e+01 -2.45818690e+01 -6.33384979e+01 1 3.49556278e+01 -5.14327246e+01 -7.51878239e+01 | 3.49556278e+01 -5.14327246e+01 -7.51878239e+01 2 3.83699382e+01 4.45829516e+01 7.98938191e+01 | 3.83699382e+01 4.45829516e+01 7.98938191e+01 3 -3.14494785e+01 3.14316419e+01 5.86325027e+01 | -3.14494785e+01 3.14316419e+01 5.86325027e+01 4 -4.18760875e+01 -2.45818690e+01 -6.33384979e+01 | -4.18760875e+01 -2.45818690e+01 -6.33384979e+01 5 3.49556278e+01 -5.14327246e+01 -7.51878239e+01 | 3.49556278e+01 -5.14327246e+01 -7.51878239e+01 6 3.83699382e+01 4.45829516e+01 7.98938191e+01 | 3.83699382e+01 4.45829516e+01 7.98938191e+01 7 -3.14494785e+01 3.14316419e+01 5.86325027e+01 | -3.14494785e+01 3.14316419e+01 5.86325027e+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)) = -16.02240792312518 2^p V(r_1,...,r_N) = -16.02240792312517 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.61972732e+00 -1.16239134e+01 -7.49112229e+00 | -4.61972732e+00 -1.16239134e+01 -7.49112229e+00 1 8.61892981e+00 6.65644026e+00 -6.49224174e+00 | 8.61892981e+00 6.65644026e+00 -6.49224174e+00 2 2.83062916e+00 -5.12969623e+00 3.20301478e+00 | 2.83062916e+00 -5.12969623e+00 3.20301478e+00 3 -6.82983165e+00 1.00971693e+01 1.07803493e+01 | -6.82983165e+00 1.00971693e+01 1.07803493e+01 4 -4.61972732e+00 -1.16239134e+01 -7.49112229e+00 | -4.61972732e+00 -1.16239134e+01 -7.49112229e+00 5 8.61892981e+00 6.65644026e+00 -6.49224174e+00 | 8.61892981e+00 6.65644026e+00 -6.49224174e+00 6 2.83062916e+00 -5.12969623e+00 3.20301478e+00 | 2.83062916e+00 -5.12969623e+00 3.20301478e+00 7 -6.82983165e+00 1.00971693e+01 1.07803493e+01 | -6.82983165e+00 1.00971693e+01 1.07803493e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Fe Ni, PBC = TTT (Configuration in file "config-CuFeNi-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)) = 314.7497479419091 2^p V(r_1,...,r_N) = 314.7497479419093 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 3.21147599e+01 5.55784971e+01 1.94871139e+01 | 3.21147599e+01 5.55784971e+01 1.94871139e+01 1 -6.91308104e+01 -6.75267421e+01 6.71997510e+01 | -6.91308104e+01 -6.75267421e+01 6.71997510e+01 2 -2.79866336e+01 5.26334544e+01 -3.09542251e+01 | -2.79866336e+01 5.26334544e+01 -3.09542251e+01 3 6.50026841e+01 -4.06852094e+01 -5.57326399e+01 | 6.50026841e+01 -4.06852094e+01 -5.57326399e+01 4 3.21147599e+01 5.55784971e+01 1.94871139e+01 | 3.21147599e+01 5.55784971e+01 1.94871139e+01 5 -6.91308104e+01 -6.75267421e+01 6.71997510e+01 | -6.91308104e+01 -6.75267421e+01 6.71997510e+01 6 -2.79866336e+01 5.26334544e+01 -3.09542251e+01 | -2.79866336e+01 5.26334544e+01 -3.09542251e+01 7 6.50026841e+01 -4.06852094e+01 -5.57326399e+01 | 6.50026841e+01 -4.06852094e+01 -5.57326399e+01 8 3.21147599e+01 5.55784971e+01 1.94871139e+01 | 3.21147599e+01 5.55784971e+01 1.94871139e+01 9 -6.91308104e+01 -6.75267421e+01 6.71997510e+01 | -6.91308104e+01 -6.75267421e+01 6.71997510e+01 10 -2.79866336e+01 5.26334544e+01 -3.09542251e+01 | -2.79866336e+01 5.26334544e+01 -3.09542251e+01 11 6.50026841e+01 -4.06852094e+01 -5.57326399e+01 | 6.50026841e+01 -4.06852094e+01 -5.57326399e+01 12 3.21147599e+01 5.55784971e+01 1.94871139e+01 | 3.21147599e+01 5.55784971e+01 1.94871139e+01 13 -6.91308104e+01 -6.75267421e+01 6.71997510e+01 | -6.91308104e+01 -6.75267421e+01 6.71997510e+01 14 -2.79866336e+01 5.26334544e+01 -3.09542251e+01 | -2.79866336e+01 5.26334544e+01 -3.09542251e+01 15 6.50026841e+01 -4.06852094e+01 -5.57326399e+01 | 6.50026841e+01 -4.06852094e+01 -5.57326399e+01 16 3.21147599e+01 5.55784971e+01 1.94871139e+01 | 3.21147599e+01 5.55784971e+01 1.94871139e+01 17 -6.91308104e+01 -6.75267421e+01 6.71997510e+01 | -6.91308104e+01 -6.75267421e+01 6.71997510e+01 18 -2.79866336e+01 5.26334544e+01 -3.09542251e+01 | -2.79866336e+01 5.26334544e+01 -3.09542251e+01 19 6.50026841e+01 -4.06852094e+01 -5.57326399e+01 | 6.50026841e+01 -4.06852094e+01 -5.57326399e+01 20 3.21147599e+01 5.55784971e+01 1.94871139e+01 | 3.21147599e+01 5.55784971e+01 1.94871139e+01 21 -6.91308104e+01 -6.75267421e+01 6.71997510e+01 | -6.91308104e+01 -6.75267421e+01 6.71997510e+01 22 -2.79866336e+01 5.26334544e+01 -3.09542251e+01 | -2.79866336e+01 5.26334544e+01 -3.09542251e+01 23 6.50026841e+01 -4.06852094e+01 -5.57326399e+01 | 6.50026841e+01 -4.06852094e+01 -5.57326399e+01 24 3.21147599e+01 5.55784971e+01 1.94871139e+01 | 3.21147599e+01 5.55784971e+01 1.94871139e+01 25 -6.91308104e+01 -6.75267421e+01 6.71997510e+01 | -6.91308104e+01 -6.75267421e+01 6.71997510e+01 26 -2.79866336e+01 5.26334544e+01 -3.09542251e+01 | -2.79866336e+01 5.26334544e+01 -3.09542251e+01 27 6.50026841e+01 -4.06852094e+01 -5.57326399e+01 | 6.50026841e+01 -4.06852094e+01 -5.57326399e+01 28 3.21147599e+01 5.55784971e+01 1.94871139e+01 | 3.21147599e+01 5.55784971e+01 1.94871139e+01 29 -6.91308104e+01 -6.75267421e+01 6.71997510e+01 | -6.91308104e+01 -6.75267421e+01 6.71997510e+01 30 -2.79866336e+01 5.26334544e+01 -3.09542251e+01 | -2.79866336e+01 5.26334544e+01 -3.09542251e+01 31 6.50026841e+01 -4.06852094e+01 -5.57326399e+01 | 6.50026841e+01 -4.06852094e+01 -5.57326399e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Fe Ni, PBC = TTF (Configuration in file "config-CuFeNi-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)) = 4.2844658482827915 2^p V(r_1,...,r_N) = 4.284465848282801 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 -3.68844431e+00 2.92328503e+00 -2.71603084e+01 | -3.68844431e+00 2.92328503e+00 -2.71603084e+01 1 3.98040139e+00 -1.04809486e+01 -6.86835707e+00 | 3.98040139e+00 -1.04809486e+01 -6.86835707e+00 2 1.36924477e+01 -1.12636486e+01 1.90353976e+01 | 1.36924477e+01 -1.12636486e+01 1.90353976e+01 3 -1.39844048e+01 1.88213122e+01 1.49932679e+01 | -1.39844048e+01 1.88213122e+01 1.49932679e+01 4 -3.68844431e+00 2.92328503e+00 -2.71603084e+01 | -3.68844431e+00 2.92328503e+00 -2.71603084e+01 5 3.98040139e+00 -1.04809486e+01 -6.86835707e+00 | 3.98040139e+00 -1.04809486e+01 -6.86835707e+00 6 1.36924477e+01 -1.12636486e+01 1.90353976e+01 | 1.36924477e+01 -1.12636486e+01 1.90353976e+01 7 -1.39844048e+01 1.88213122e+01 1.49932679e+01 | -1.39844048e+01 1.88213122e+01 1.49932679e+01 8 -3.68844431e+00 2.92328503e+00 -2.71603084e+01 | -3.68844431e+00 2.92328503e+00 -2.71603084e+01 9 3.98040139e+00 -1.04809486e+01 -6.86835707e+00 | 3.98040139e+00 -1.04809486e+01 -6.86835707e+00 10 1.36924477e+01 -1.12636486e+01 1.90353976e+01 | 1.36924477e+01 -1.12636486e+01 1.90353976e+01 11 -1.39844048e+01 1.88213122e+01 1.49932679e+01 | -1.39844048e+01 1.88213122e+01 1.49932679e+01 12 -3.68844431e+00 2.92328503e+00 -2.71603084e+01 | -3.68844431e+00 2.92328503e+00 -2.71603084e+01 13 3.98040139e+00 -1.04809486e+01 -6.86835707e+00 | 3.98040139e+00 -1.04809486e+01 -6.86835707e+00 14 1.36924477e+01 -1.12636486e+01 1.90353976e+01 | 1.36924477e+01 -1.12636486e+01 1.90353976e+01 15 -1.39844048e+01 1.88213122e+01 1.49932679e+01 | -1.39844048e+01 1.88213122e+01 1.49932679e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Fe Ni, PBC = TFT (Configuration in file "config-CuFeNi-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)) = 3.169250674299893 2^p V(r_1,...,r_N) = 3.1692506742999558 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 -7.98333692e+00 -1.58654407e+01 3.85312666e+01 | -7.98333692e+00 -1.58654407e+01 3.85312666e+01 1 5.64223233e+00 6.63391342e+00 8.27927735e+00 | 5.64223233e+00 6.63391342e+00 8.27927735e+00 2 8.61194021e+00 -4.35052425e+00 -3.38084256e+01 | 8.61194021e+00 -4.35052425e+00 -3.38084256e+01 3 -6.27083562e+00 1.35820515e+01 -1.30021183e+01 | -6.27083562e+00 1.35820515e+01 -1.30021183e+01 4 -7.98333692e+00 -1.58654407e+01 3.85312666e+01 | -7.98333692e+00 -1.58654407e+01 3.85312666e+01 5 5.64223233e+00 6.63391342e+00 8.27927735e+00 | 5.64223233e+00 6.63391342e+00 8.27927735e+00 6 8.61194021e+00 -4.35052425e+00 -3.38084256e+01 | 8.61194021e+00 -4.35052425e+00 -3.38084256e+01 7 -6.27083562e+00 1.35820515e+01 -1.30021183e+01 | -6.27083562e+00 1.35820515e+01 -1.30021183e+01 8 -7.98333692e+00 -1.58654407e+01 3.85312666e+01 | -7.98333692e+00 -1.58654407e+01 3.85312666e+01 9 5.64223233e+00 6.63391342e+00 8.27927735e+00 | 5.64223233e+00 6.63391342e+00 8.27927735e+00 10 8.61194021e+00 -4.35052425e+00 -3.38084256e+01 | 8.61194021e+00 -4.35052425e+00 -3.38084256e+01 11 -6.27083562e+00 1.35820515e+01 -1.30021183e+01 | -6.27083562e+00 1.35820515e+01 -1.30021183e+01 12 -7.98333692e+00 -1.58654407e+01 3.85312666e+01 | -7.98333692e+00 -1.58654407e+01 3.85312666e+01 13 5.64223233e+00 6.63391342e+00 8.27927735e+00 | 5.64223233e+00 6.63391342e+00 8.27927735e+00 14 8.61194021e+00 -4.35052425e+00 -3.38084256e+01 | 8.61194021e+00 -4.35052425e+00 -3.38084256e+01 15 -6.27083562e+00 1.35820515e+01 -1.30021183e+01 | -6.27083562e+00 1.35820515e+01 -1.30021183e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Fe Ni, PBC = TFF (Configuration in file "config-CuFeNi-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)) = 30.921186301388687 2^p V(r_1,...,r_N) = 30.92118630138866 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 -2.67211434e+01 -5.69851278e+01 -2.50670819e+01 | -2.67211434e+01 -5.69851278e+01 -2.50670819e+01 1 2.80537610e+01 5.38668118e+01 -1.83194656e+01 | 2.80537610e+01 5.38668118e+01 -1.83194656e+01 2 7.53848535e+00 -1.50805705e+01 1.90769776e+01 | 7.53848535e+00 -1.50805705e+01 1.90769776e+01 3 -8.87110295e+00 1.81988865e+01 2.43095699e+01 | -8.87110295e+00 1.81988865e+01 2.43095699e+01 4 -2.67211434e+01 -5.69851278e+01 -2.50670819e+01 | -2.67211434e+01 -5.69851278e+01 -2.50670819e+01 5 2.80537610e+01 5.38668118e+01 -1.83194656e+01 | 2.80537610e+01 5.38668118e+01 -1.83194656e+01 6 7.53848535e+00 -1.50805705e+01 1.90769776e+01 | 7.53848535e+00 -1.50805705e+01 1.90769776e+01 7 -8.87110295e+00 1.81988865e+01 2.43095699e+01 | -8.87110295e+00 1.81988865e+01 2.43095699e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Fe Ni, PBC = FTT (Configuration in file "config-CuFeNi-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)) = 99.96271848677415 2^p V(r_1,...,r_N) = 99.9627184867742 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 -6.69627554e+01 -4.19061901e+01 2.14954323e-01 | -6.69627554e+01 -4.19061901e+01 2.14954323e-01 1 5.43254685e+01 5.70316393e+01 -1.96898679e+01 | 5.43254685e+01 5.70316393e+01 -1.96898679e+01 2 2.94232169e+01 -2.56104766e+01 4.21665608e+01 | 2.94232169e+01 -2.56104766e+01 4.21665608e+01 3 -1.67859299e+01 1.04850273e+01 -2.26916473e+01 | -1.67859299e+01 1.04850273e+01 -2.26916473e+01 4 -6.69627554e+01 -4.19061901e+01 2.14954323e-01 | -6.69627554e+01 -4.19061901e+01 2.14954323e-01 5 5.43254685e+01 5.70316393e+01 -1.96898679e+01 | 5.43254685e+01 5.70316393e+01 -1.96898679e+01 6 2.94232169e+01 -2.56104766e+01 4.21665608e+01 | 2.94232169e+01 -2.56104766e+01 4.21665608e+01 7 -1.67859299e+01 1.04850273e+01 -2.26916473e+01 | -1.67859299e+01 1.04850273e+01 -2.26916473e+01 8 -6.69627554e+01 -4.19061901e+01 2.14954323e-01 | -6.69627554e+01 -4.19061901e+01 2.14954323e-01 9 5.43254685e+01 5.70316393e+01 -1.96898679e+01 | 5.43254685e+01 5.70316393e+01 -1.96898679e+01 10 2.94232169e+01 -2.56104766e+01 4.21665608e+01 | 2.94232169e+01 -2.56104766e+01 4.21665608e+01 11 -1.67859299e+01 1.04850273e+01 -2.26916473e+01 | -1.67859299e+01 1.04850273e+01 -2.26916473e+01 12 -6.69627554e+01 -4.19061901e+01 2.14954323e-01 | -6.69627554e+01 -4.19061901e+01 2.14954323e-01 13 5.43254685e+01 5.70316393e+01 -1.96898679e+01 | 5.43254685e+01 5.70316393e+01 -1.96898679e+01 14 2.94232169e+01 -2.56104766e+01 4.21665608e+01 | 2.94232169e+01 -2.56104766e+01 4.21665608e+01 15 -1.67859299e+01 1.04850273e+01 -2.26916473e+01 | -1.67859299e+01 1.04850273e+01 -2.26916473e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Fe Ni, PBC = FTF (Configuration in file "config-CuFeNi-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)) = -2.699491550592067 2^p V(r_1,...,r_N) = -2.699491550592063 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 -7.91673038e+00 1.30849121e+01 -2.28104818e+01 | -7.91673038e+00 1.30849121e+01 -2.28104818e+01 1 5.76264767e+00 1.36174639e+00 -4.09342076e+00 | 5.76264767e+00 1.36174639e+00 -4.09342076e+00 2 1.75960749e+01 7.88724554e+00 8.64348660e+00 | 1.75960749e+01 7.88724554e+00 8.64348660e+00 3 -1.54419922e+01 -2.23339041e+01 1.82604160e+01 | -1.54419922e+01 -2.23339041e+01 1.82604160e+01 4 -7.91673038e+00 1.30849121e+01 -2.28104818e+01 | -7.91673038e+00 1.30849121e+01 -2.28104818e+01 5 5.76264767e+00 1.36174639e+00 -4.09342076e+00 | 5.76264767e+00 1.36174639e+00 -4.09342076e+00 6 1.75960749e+01 7.88724554e+00 8.64348660e+00 | 1.75960749e+01 7.88724554e+00 8.64348660e+00 7 -1.54419922e+01 -2.23339041e+01 1.82604160e+01 | -1.54419922e+01 -2.23339041e+01 1.82604160e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Fe Ni, PBC = FFT (Configuration in file "config-CuFeNi-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)) = 75.53692023273308 2^p V(r_1,...,r_N) = 75.53692023273305 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.71479099e+01 -2.15888206e+01 3.02319056e+01 | -4.71479099e+01 -2.15888206e+01 3.02319056e+01 1 3.50112342e+01 2.25782489e+01 -3.63112809e+01 | 3.50112342e+01 2.25782489e+01 -3.63112809e+01 2 1.04664116e+02 -5.10834589e+01 -1.32870476e+01 | 1.04664116e+02 -5.10834589e+01 -1.32870476e+01 3 -9.25274407e+01 5.00940307e+01 1.93664229e+01 | -9.25274407e+01 5.00940307e+01 1.93664229e+01 4 -4.71479099e+01 -2.15888206e+01 3.02319056e+01 | -4.71479099e+01 -2.15888206e+01 3.02319056e+01 5 3.50112342e+01 2.25782489e+01 -3.63112809e+01 | 3.50112342e+01 2.25782489e+01 -3.63112809e+01 6 1.04664116e+02 -5.10834589e+01 -1.32870476e+01 | 1.04664116e+02 -5.10834589e+01 -1.32870476e+01 7 -9.25274407e+01 5.00940307e+01 1.93664229e+01 | -9.25274407e+01 5.00940307e+01 1.93664229e+01 ------------------------------------------------------------------------------------------------------------------------ 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.