!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : SNAP_LiHuChen_2018_NiMo__MO_468686727341_000 Supported species : Mo Ni random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TTT (Configuration in file "config-Mo-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)) = 98.64381037235532 2^p V(r_1,...,r_N) = 98.64381037235553 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 -2.48882855e+00 -4.24774850e-01 2.58483399e+00 | -2.48882855e+00 -4.24774850e-01 2.58483399e+00 1 7.71240127e-01 2.72698518e-01 1.85143402e+00 | 7.71240127e-01 2.72698518e-01 1.85143402e+00 2 2.56697466e+00 -3.51262749e-01 -2.82894863e+00 | 2.56697466e+00 -3.51262749e-01 -2.82894863e+00 3 -8.49386233e-01 5.03339081e-01 -1.60731939e+00 | -8.49386233e-01 5.03339081e-01 -1.60731939e+00 4 -2.48882855e+00 -4.24774850e-01 2.58483399e+00 | -2.48882855e+00 -4.24774850e-01 2.58483399e+00 5 7.71240127e-01 2.72698518e-01 1.85143402e+00 | 7.71240127e-01 2.72698518e-01 1.85143402e+00 6 2.56697466e+00 -3.51262749e-01 -2.82894863e+00 | 2.56697466e+00 -3.51262749e-01 -2.82894863e+00 7 -8.49386233e-01 5.03339081e-01 -1.60731939e+00 | -8.49386233e-01 5.03339081e-01 -1.60731939e+00 8 -2.48882855e+00 -4.24774850e-01 2.58483399e+00 | -2.48882855e+00 -4.24774850e-01 2.58483399e+00 9 7.71240127e-01 2.72698518e-01 1.85143402e+00 | 7.71240127e-01 2.72698518e-01 1.85143402e+00 10 2.56697466e+00 -3.51262749e-01 -2.82894863e+00 | 2.56697466e+00 -3.51262749e-01 -2.82894863e+00 11 -8.49386233e-01 5.03339081e-01 -1.60731939e+00 | -8.49386233e-01 5.03339081e-01 -1.60731939e+00 12 -2.48882855e+00 -4.24774850e-01 2.58483399e+00 | -2.48882855e+00 -4.24774850e-01 2.58483399e+00 13 7.71240127e-01 2.72698518e-01 1.85143402e+00 | 7.71240127e-01 2.72698518e-01 1.85143402e+00 14 2.56697466e+00 -3.51262749e-01 -2.82894863e+00 | 2.56697466e+00 -3.51262749e-01 -2.82894863e+00 15 -8.49386233e-01 5.03339081e-01 -1.60731939e+00 | -8.49386233e-01 5.03339081e-01 -1.60731939e+00 16 -2.48882855e+00 -4.24774850e-01 2.58483399e+00 | -2.48882855e+00 -4.24774850e-01 2.58483399e+00 17 7.71240127e-01 2.72698518e-01 1.85143402e+00 | 7.71240127e-01 2.72698518e-01 1.85143402e+00 18 2.56697466e+00 -3.51262749e-01 -2.82894863e+00 | 2.56697466e+00 -3.51262749e-01 -2.82894863e+00 19 -8.49386233e-01 5.03339081e-01 -1.60731939e+00 | -8.49386233e-01 5.03339081e-01 -1.60731939e+00 20 -2.48882855e+00 -4.24774850e-01 2.58483399e+00 | -2.48882855e+00 -4.24774850e-01 2.58483399e+00 21 7.71240127e-01 2.72698518e-01 1.85143402e+00 | 7.71240127e-01 2.72698518e-01 1.85143402e+00 22 2.56697466e+00 -3.51262749e-01 -2.82894863e+00 | 2.56697466e+00 -3.51262749e-01 -2.82894863e+00 23 -8.49386233e-01 5.03339081e-01 -1.60731939e+00 | -8.49386233e-01 5.03339081e-01 -1.60731939e+00 24 -2.48882855e+00 -4.24774850e-01 2.58483399e+00 | -2.48882855e+00 -4.24774850e-01 2.58483399e+00 25 7.71240127e-01 2.72698518e-01 1.85143402e+00 | 7.71240127e-01 2.72698518e-01 1.85143402e+00 26 2.56697466e+00 -3.51262749e-01 -2.82894863e+00 | 2.56697466e+00 -3.51262749e-01 -2.82894863e+00 27 -8.49386233e-01 5.03339081e-01 -1.60731939e+00 | -8.49386233e-01 5.03339081e-01 -1.60731939e+00 28 -2.48882855e+00 -4.24774850e-01 2.58483399e+00 | -2.48882855e+00 -4.24774850e-01 2.58483399e+00 29 7.71240127e-01 2.72698518e-01 1.85143402e+00 | 7.71240127e-01 2.72698518e-01 1.85143402e+00 30 2.56697466e+00 -3.51262749e-01 -2.82894863e+00 | 2.56697466e+00 -3.51262749e-01 -2.82894863e+00 31 -8.49386233e-01 5.03339081e-01 -1.60731939e+00 | -8.49386233e-01 5.03339081e-01 -1.60731939e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TTF (Configuration in file "config-Mo-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)) = -25.445852647729314 2^p V(r_1,...,r_N) = -25.445852647729325 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 8.50993058e+00 -3.39778647e+00 -2.08322763e+01 | 8.50993058e+00 -3.39778647e+00 -2.08322763e+01 1 -5.08476304e+00 4.26322760e+00 -2.06540794e+01 | -5.08476304e+00 4.26322760e+00 -2.06540794e+01 2 -6.22935087e+00 -2.98491988e+00 2.10289105e+01 | -6.22935087e+00 -2.98491988e+00 2.10289105e+01 3 2.80418333e+00 2.11947874e+00 2.04574452e+01 | 2.80418333e+00 2.11947874e+00 2.04574452e+01 4 8.50993058e+00 -3.39778647e+00 -2.08322763e+01 | 8.50993058e+00 -3.39778647e+00 -2.08322763e+01 5 -5.08476304e+00 4.26322760e+00 -2.06540794e+01 | -5.08476304e+00 4.26322760e+00 -2.06540794e+01 6 -6.22935087e+00 -2.98491988e+00 2.10289105e+01 | -6.22935087e+00 -2.98491988e+00 2.10289105e+01 7 2.80418333e+00 2.11947874e+00 2.04574452e+01 | 2.80418333e+00 2.11947874e+00 2.04574452e+01 8 8.50993058e+00 -3.39778647e+00 -2.08322763e+01 | 8.50993058e+00 -3.39778647e+00 -2.08322763e+01 9 -5.08476304e+00 4.26322760e+00 -2.06540794e+01 | -5.08476304e+00 4.26322760e+00 -2.06540794e+01 10 -6.22935087e+00 -2.98491988e+00 2.10289105e+01 | -6.22935087e+00 -2.98491988e+00 2.10289105e+01 11 2.80418333e+00 2.11947874e+00 2.04574452e+01 | 2.80418333e+00 2.11947874e+00 2.04574452e+01 12 8.50993058e+00 -3.39778647e+00 -2.08322763e+01 | 8.50993058e+00 -3.39778647e+00 -2.08322763e+01 13 -5.08476304e+00 4.26322760e+00 -2.06540794e+01 | -5.08476304e+00 4.26322760e+00 -2.06540794e+01 14 -6.22935087e+00 -2.98491988e+00 2.10289105e+01 | -6.22935087e+00 -2.98491988e+00 2.10289105e+01 15 2.80418333e+00 2.11947874e+00 2.04574452e+01 | 2.80418333e+00 2.11947874e+00 2.04574452e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TFT (Configuration in file "config-Mo-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)) = -31.390382786244192 2^p V(r_1,...,r_N) = -31.390382786244146 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 -6.66056817e+00 -1.74655147e+01 -4.09831928e+00 | -6.66056817e+00 -1.74655147e+01 -4.09831928e+00 1 5.05646679e+00 1.62173662e+01 -3.40407203e+00 | 5.05646679e+00 1.62173662e+01 -3.40407203e+00 2 3.91635034e+00 -1.97973332e+01 5.03760601e+00 | 3.91635034e+00 -1.97973332e+01 5.03760601e+00 3 -2.31224895e+00 2.10454817e+01 2.46478530e+00 | -2.31224895e+00 2.10454817e+01 2.46478530e+00 4 -6.66056817e+00 -1.74655147e+01 -4.09831928e+00 | -6.66056817e+00 -1.74655147e+01 -4.09831928e+00 5 5.05646679e+00 1.62173662e+01 -3.40407203e+00 | 5.05646679e+00 1.62173662e+01 -3.40407203e+00 6 3.91635034e+00 -1.97973332e+01 5.03760601e+00 | 3.91635034e+00 -1.97973332e+01 5.03760601e+00 7 -2.31224895e+00 2.10454817e+01 2.46478530e+00 | -2.31224895e+00 2.10454817e+01 2.46478530e+00 8 -6.66056817e+00 -1.74655147e+01 -4.09831928e+00 | -6.66056817e+00 -1.74655147e+01 -4.09831928e+00 9 5.05646679e+00 1.62173662e+01 -3.40407203e+00 | 5.05646679e+00 1.62173662e+01 -3.40407203e+00 10 3.91635034e+00 -1.97973332e+01 5.03760601e+00 | 3.91635034e+00 -1.97973332e+01 5.03760601e+00 11 -2.31224895e+00 2.10454817e+01 2.46478530e+00 | -2.31224895e+00 2.10454817e+01 2.46478530e+00 12 -6.66056817e+00 -1.74655147e+01 -4.09831928e+00 | -6.66056817e+00 -1.74655147e+01 -4.09831928e+00 13 5.05646679e+00 1.62173662e+01 -3.40407203e+00 | 5.05646679e+00 1.62173662e+01 -3.40407203e+00 14 3.91635034e+00 -1.97973332e+01 5.03760601e+00 | 3.91635034e+00 -1.97973332e+01 5.03760601e+00 15 -2.31224895e+00 2.10454817e+01 2.46478530e+00 | -2.31224895e+00 2.10454817e+01 2.46478530e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TFF (Configuration in file "config-Mo-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -35.134629648021956 2^p V(r_1,...,r_N) = -35.13462964802196 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 -1.00022494e+01 -1.90381032e+01 -1.71724187e+01 | -1.00022494e+01 -1.90381032e+01 -1.71724187e+01 1 5.16246320e+00 2.62325984e+01 -1.65366973e+01 | 5.16246320e+00 2.62325984e+01 -1.65366973e+01 2 7.94843954e+00 -1.47037015e+01 2.48449759e+01 | 7.94843954e+00 -1.47037015e+01 2.48449759e+01 3 -3.10865330e+00 7.50920620e+00 8.86414006e+00 | -3.10865330e+00 7.50920620e+00 8.86414006e+00 4 -1.00022494e+01 -1.90381032e+01 -1.71724187e+01 | -1.00022494e+01 -1.90381032e+01 -1.71724187e+01 5 5.16246320e+00 2.62325984e+01 -1.65366973e+01 | 5.16246320e+00 2.62325984e+01 -1.65366973e+01 6 7.94843954e+00 -1.47037015e+01 2.48449759e+01 | 7.94843954e+00 -1.47037015e+01 2.48449759e+01 7 -3.10865330e+00 7.50920620e+00 8.86414006e+00 | -3.10865330e+00 7.50920620e+00 8.86414006e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = FTT (Configuration in file "config-Mo-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)) = -23.449597373817074 2^p V(r_1,...,r_N) = -23.449597373817102 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 -1.99099677e+01 8.49617596e+00 -2.95693108e+00 | -1.99099677e+01 8.49617596e+00 -2.95693108e+00 1 1.78948639e+01 -8.36977801e+00 -5.96588350e+00 | 1.78948639e+01 -8.36977801e+00 -5.96588350e+00 2 2.31554074e+01 5.02772626e+00 3.85728892e+00 | 2.31554074e+01 5.02772626e+00 3.85728892e+00 3 -2.11403037e+01 -5.15412421e+00 5.06552566e+00 | -2.11403037e+01 -5.15412421e+00 5.06552566e+00 4 -1.99099677e+01 8.49617596e+00 -2.95693108e+00 | -1.99099677e+01 8.49617596e+00 -2.95693108e+00 5 1.78948639e+01 -8.36977801e+00 -5.96588350e+00 | 1.78948639e+01 -8.36977801e+00 -5.96588350e+00 6 2.31554074e+01 5.02772626e+00 3.85728892e+00 | 2.31554074e+01 5.02772626e+00 3.85728892e+00 7 -2.11403037e+01 -5.15412421e+00 5.06552566e+00 | -2.11403037e+01 -5.15412421e+00 5.06552566e+00 8 -1.99099677e+01 8.49617596e+00 -2.95693108e+00 | -1.99099677e+01 8.49617596e+00 -2.95693108e+00 9 1.78948639e+01 -8.36977801e+00 -5.96588350e+00 | 1.78948639e+01 -8.36977801e+00 -5.96588350e+00 10 2.31554074e+01 5.02772626e+00 3.85728892e+00 | 2.31554074e+01 5.02772626e+00 3.85728892e+00 11 -2.11403037e+01 -5.15412421e+00 5.06552566e+00 | -2.11403037e+01 -5.15412421e+00 5.06552566e+00 12 -1.99099677e+01 8.49617596e+00 -2.95693108e+00 | -1.99099677e+01 8.49617596e+00 -2.95693108e+00 13 1.78948639e+01 -8.36977801e+00 -5.96588350e+00 | 1.78948639e+01 -8.36977801e+00 -5.96588350e+00 14 2.31554074e+01 5.02772626e+00 3.85728892e+00 | 2.31554074e+01 5.02772626e+00 3.85728892e+00 15 -2.11403037e+01 -5.15412421e+00 5.06552566e+00 | -2.11403037e+01 -5.15412421e+00 5.06552566e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = FTF (Configuration in file "config-Mo-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -31.962201642499913 2^p V(r_1,...,r_N) = -31.96220164249991 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 -1.75795277e+01 -3.95392733e+00 -2.39445059e+01 | -1.75795277e+01 -3.95392733e+00 -2.39445059e+01 1 1.68024222e+01 2.01642424e+00 -1.70525247e+01 | 1.68024222e+01 2.01642424e+00 -1.70525247e+01 2 2.10524476e+01 -5.45214559e+00 2.34851834e+01 | 2.10524476e+01 -5.45214559e+00 2.34851834e+01 3 -2.02753421e+01 7.38964868e+00 1.75118472e+01 | -2.02753421e+01 7.38964868e+00 1.75118472e+01 4 -1.75795277e+01 -3.95392733e+00 -2.39445059e+01 | -1.75795277e+01 -3.95392733e+00 -2.39445059e+01 5 1.68024222e+01 2.01642424e+00 -1.70525247e+01 | 1.68024222e+01 2.01642424e+00 -1.70525247e+01 6 2.10524476e+01 -5.45214559e+00 2.34851834e+01 | 2.10524476e+01 -5.45214559e+00 2.34851834e+01 7 -2.02753421e+01 7.38964868e+00 1.75118472e+01 | -2.02753421e+01 7.38964868e+00 1.75118472e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = FFT (Configuration in file "config-Mo-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)) = -45.20852304008717 2^p V(r_1,...,r_N) = -45.20852304008718 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 -1.73765671e+01 -1.16934499e+01 4.24944624e+00 | -1.73765671e+01 -1.16934499e+01 4.24944624e+00 1 1.33094999e+01 2.00810490e+01 5.65298457e+00 | 1.33094999e+01 2.00810490e+01 5.65298457e+00 2 1.41029628e+01 -1.68723425e+01 -7.41661311e+00 | 1.41029628e+01 -1.68723425e+01 -7.41661311e+00 3 -1.00358956e+01 8.48474336e+00 -2.48581770e+00 | -1.00358956e+01 8.48474336e+00 -2.48581770e+00 4 -1.73765671e+01 -1.16934499e+01 4.24944624e+00 | -1.73765671e+01 -1.16934499e+01 4.24944624e+00 5 1.33094999e+01 2.00810490e+01 5.65298457e+00 | 1.33094999e+01 2.00810490e+01 5.65298457e+00 6 1.41029628e+01 -1.68723425e+01 -7.41661311e+00 | 1.41029628e+01 -1.68723425e+01 -7.41661311e+00 7 -1.00358956e+01 8.48474336e+00 -2.48581770e+00 | -1.00358956e+01 8.48474336e+00 -2.48581770e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTT (Configuration in file "config-Ni-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -98.78974509211668 2^p V(r_1,...,r_N) = -98.78974509211668 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 -9.69142521e-01 1.52867462e-01 -1.91578835e+00 | -9.69142521e-01 1.52867462e-01 -1.91578835e+00 1 1.53262310e+00 1.53497192e+00 -4.16244019e-01 | 1.53262310e+00 1.53497192e+00 -4.16244019e-01 2 1.27114813e+00 4.61610535e-03 9.89727233e-01 | 1.27114813e+00 4.61610535e-03 9.89727233e-01 3 -1.83462871e+00 -1.69245549e+00 1.34230513e+00 | -1.83462871e+00 -1.69245549e+00 1.34230513e+00 4 -9.69142521e-01 1.52867462e-01 -1.91578835e+00 | -9.69142521e-01 1.52867462e-01 -1.91578835e+00 5 1.53262310e+00 1.53497192e+00 -4.16244019e-01 | 1.53262310e+00 1.53497192e+00 -4.16244019e-01 6 1.27114813e+00 4.61610535e-03 9.89727233e-01 | 1.27114813e+00 4.61610535e-03 9.89727233e-01 7 -1.83462871e+00 -1.69245549e+00 1.34230513e+00 | -1.83462871e+00 -1.69245549e+00 1.34230513e+00 8 -9.69142521e-01 1.52867462e-01 -1.91578835e+00 | -9.69142521e-01 1.52867462e-01 -1.91578835e+00 9 1.53262310e+00 1.53497192e+00 -4.16244019e-01 | 1.53262310e+00 1.53497192e+00 -4.16244019e-01 10 1.27114813e+00 4.61610535e-03 9.89727233e-01 | 1.27114813e+00 4.61610535e-03 9.89727233e-01 11 -1.83462871e+00 -1.69245549e+00 1.34230513e+00 | -1.83462871e+00 -1.69245549e+00 1.34230513e+00 12 -9.69142521e-01 1.52867462e-01 -1.91578835e+00 | -9.69142521e-01 1.52867462e-01 -1.91578835e+00 13 1.53262310e+00 1.53497192e+00 -4.16244019e-01 | 1.53262310e+00 1.53497192e+00 -4.16244019e-01 14 1.27114813e+00 4.61610535e-03 9.89727233e-01 | 1.27114813e+00 4.61610535e-03 9.89727233e-01 15 -1.83462871e+00 -1.69245549e+00 1.34230513e+00 | -1.83462871e+00 -1.69245549e+00 1.34230513e+00 16 -9.69142521e-01 1.52867462e-01 -1.91578835e+00 | -9.69142521e-01 1.52867462e-01 -1.91578835e+00 17 1.53262310e+00 1.53497192e+00 -4.16244019e-01 | 1.53262310e+00 1.53497192e+00 -4.16244019e-01 18 1.27114813e+00 4.61610535e-03 9.89727233e-01 | 1.27114813e+00 4.61610535e-03 9.89727233e-01 19 -1.83462871e+00 -1.69245549e+00 1.34230513e+00 | -1.83462871e+00 -1.69245549e+00 1.34230513e+00 20 -9.69142521e-01 1.52867462e-01 -1.91578835e+00 | -9.69142521e-01 1.52867462e-01 -1.91578835e+00 21 1.53262310e+00 1.53497192e+00 -4.16244019e-01 | 1.53262310e+00 1.53497192e+00 -4.16244019e-01 22 1.27114813e+00 4.61610535e-03 9.89727233e-01 | 1.27114813e+00 4.61610535e-03 9.89727233e-01 23 -1.83462871e+00 -1.69245549e+00 1.34230513e+00 | -1.83462871e+00 -1.69245549e+00 1.34230513e+00 24 -9.69142521e-01 1.52867462e-01 -1.91578835e+00 | -9.69142521e-01 1.52867462e-01 -1.91578835e+00 25 1.53262310e+00 1.53497192e+00 -4.16244019e-01 | 1.53262310e+00 1.53497192e+00 -4.16244019e-01 26 1.27114813e+00 4.61610535e-03 9.89727233e-01 | 1.27114813e+00 4.61610535e-03 9.89727233e-01 27 -1.83462871e+00 -1.69245549e+00 1.34230513e+00 | -1.83462871e+00 -1.69245549e+00 1.34230513e+00 28 -9.69142521e-01 1.52867462e-01 -1.91578835e+00 | -9.69142521e-01 1.52867462e-01 -1.91578835e+00 29 1.53262310e+00 1.53497192e+00 -4.16244019e-01 | 1.53262310e+00 1.53497192e+00 -4.16244019e-01 30 1.27114813e+00 4.61610535e-03 9.89727233e-01 | 1.27114813e+00 4.61610535e-03 9.89727233e-01 31 -1.83462871e+00 -1.69245549e+00 1.34230513e+00 | -1.83462871e+00 -1.69245549e+00 1.34230513e+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)) = -52.80273176008252 2^p V(r_1,...,r_N) = -52.80273176008253 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 -6.49275185e-01 4.03759124e+00 -3.64396273e+00 | -6.49275185e-01 4.03759124e+00 -3.64396273e+00 1 1.78754394e+00 -3.78128492e+00 -3.42177814e+00 | 1.78754394e+00 -3.78128492e+00 -3.42177814e+00 2 -4.58781837e+00 4.88222076e+00 3.71978246e+00 | -4.58781837e+00 4.88222076e+00 3.71978246e+00 3 3.44954962e+00 -5.13852708e+00 3.34595841e+00 | 3.44954962e+00 -5.13852708e+00 3.34595841e+00 4 -6.49275185e-01 4.03759124e+00 -3.64396273e+00 | -6.49275185e-01 4.03759124e+00 -3.64396273e+00 5 1.78754394e+00 -3.78128492e+00 -3.42177814e+00 | 1.78754394e+00 -3.78128492e+00 -3.42177814e+00 6 -4.58781837e+00 4.88222076e+00 3.71978246e+00 | -4.58781837e+00 4.88222076e+00 3.71978246e+00 7 3.44954962e+00 -5.13852708e+00 3.34595841e+00 | 3.44954962e+00 -5.13852708e+00 3.34595841e+00 8 -6.49275185e-01 4.03759124e+00 -3.64396273e+00 | -6.49275185e-01 4.03759124e+00 -3.64396273e+00 9 1.78754394e+00 -3.78128492e+00 -3.42177814e+00 | 1.78754394e+00 -3.78128492e+00 -3.42177814e+00 10 -4.58781837e+00 4.88222076e+00 3.71978246e+00 | -4.58781837e+00 4.88222076e+00 3.71978246e+00 11 3.44954962e+00 -5.13852708e+00 3.34595841e+00 | 3.44954962e+00 -5.13852708e+00 3.34595841e+00 12 -6.49275185e-01 4.03759124e+00 -3.64396273e+00 | -6.49275185e-01 4.03759124e+00 -3.64396273e+00 13 1.78754394e+00 -3.78128492e+00 -3.42177814e+00 | 1.78754394e+00 -3.78128492e+00 -3.42177814e+00 14 -4.58781837e+00 4.88222076e+00 3.71978246e+00 | -4.58781837e+00 4.88222076e+00 3.71978246e+00 15 3.44954962e+00 -5.13852708e+00 3.34595841e+00 | 3.44954962e+00 -5.13852708e+00 3.34595841e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -57.887751355308964 2^p V(r_1,...,r_N) = -57.88775135530895 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 -4.91391380e+00 -4.11454360e+00 6.63620930e-01 | -4.91391380e+00 -4.11454360e+00 6.63620930e-01 1 4.41808050e+00 4.50911546e+00 -1.17887903e+00 | 4.41808050e+00 4.50911546e+00 -1.17887903e+00 2 4.30887882e+00 -3.53027794e+00 1.52978093e+00 | 4.30887882e+00 -3.53027794e+00 1.52978093e+00 3 -3.81304552e+00 3.13570609e+00 -1.01452283e+00 | -3.81304552e+00 3.13570609e+00 -1.01452283e+00 4 -4.91391380e+00 -4.11454360e+00 6.63620930e-01 | -4.91391380e+00 -4.11454360e+00 6.63620930e-01 5 4.41808050e+00 4.50911546e+00 -1.17887903e+00 | 4.41808050e+00 4.50911546e+00 -1.17887903e+00 6 4.30887882e+00 -3.53027794e+00 1.52978093e+00 | 4.30887882e+00 -3.53027794e+00 1.52978093e+00 7 -3.81304552e+00 3.13570609e+00 -1.01452283e+00 | -3.81304552e+00 3.13570609e+00 -1.01452283e+00 8 -4.91391380e+00 -4.11454360e+00 6.63620930e-01 | -4.91391380e+00 -4.11454360e+00 6.63620930e-01 9 4.41808050e+00 4.50911546e+00 -1.17887903e+00 | 4.41808050e+00 4.50911546e+00 -1.17887903e+00 10 4.30887882e+00 -3.53027794e+00 1.52978093e+00 | 4.30887882e+00 -3.53027794e+00 1.52978093e+00 11 -3.81304552e+00 3.13570609e+00 -1.01452283e+00 | -3.81304552e+00 3.13570609e+00 -1.01452283e+00 12 -4.91391380e+00 -4.11454360e+00 6.63620930e-01 | -4.91391380e+00 -4.11454360e+00 6.63620930e-01 13 4.41808050e+00 4.50911546e+00 -1.17887903e+00 | 4.41808050e+00 4.50911546e+00 -1.17887903e+00 14 4.30887882e+00 -3.53027794e+00 1.52978093e+00 | 4.30887882e+00 -3.53027794e+00 1.52978093e+00 15 -3.81304552e+00 3.13570609e+00 -1.01452283e+00 | -3.81304552e+00 3.13570609e+00 -1.01452283e+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)) = -34.07051510914082 2^p V(r_1,...,r_N) = -34.07051510914083 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 -4.21538404e-01 -2.16066489e+00 -2.02681698e+00 | -4.21538404e-01 -2.16066489e+00 -2.02681698e+00 1 -5.48283356e-01 2.00588077e+00 -9.81465089e-01 | -5.48283356e-01 2.00588077e+00 -9.81465089e-01 2 2.27483464e+00 -2.93958417e+00 7.68647613e-01 | 2.27483464e+00 -2.93958417e+00 7.68647613e-01 3 -1.30501288e+00 3.09436829e+00 2.23963446e+00 | -1.30501288e+00 3.09436829e+00 2.23963446e+00 4 -4.21538404e-01 -2.16066489e+00 -2.02681698e+00 | -4.21538404e-01 -2.16066489e+00 -2.02681698e+00 5 -5.48283356e-01 2.00588077e+00 -9.81465089e-01 | -5.48283356e-01 2.00588077e+00 -9.81465089e-01 6 2.27483464e+00 -2.93958417e+00 7.68647613e-01 | 2.27483464e+00 -2.93958417e+00 7.68647613e-01 7 -1.30501288e+00 3.09436829e+00 2.23963446e+00 | -1.30501288e+00 3.09436829e+00 2.23963446e+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)) = -65.8154756003307 2^p V(r_1,...,r_N) = -65.8154756003307 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 -3.43649865e+00 1.54487591e-01 2.26488884e-01 | -3.43649865e+00 1.54487591e-01 2.26488884e-01 1 2.78008262e+00 -2.96762975e+00 -2.94217109e+00 | 2.78008262e+00 -2.96762975e+00 -2.94217109e+00 2 3.74949060e+00 9.59919282e-01 2.37689114e+00 | 3.74949060e+00 9.59919282e-01 2.37689114e+00 3 -3.09307457e+00 1.85322288e+00 3.38791069e-01 | -3.09307457e+00 1.85322288e+00 3.38791069e-01 4 -3.43649865e+00 1.54487591e-01 2.26488884e-01 | -3.43649865e+00 1.54487591e-01 2.26488884e-01 5 2.78008262e+00 -2.96762975e+00 -2.94217109e+00 | 2.78008262e+00 -2.96762975e+00 -2.94217109e+00 6 3.74949060e+00 9.59919282e-01 2.37689114e+00 | 3.74949060e+00 9.59919282e-01 2.37689114e+00 7 -3.09307457e+00 1.85322288e+00 3.38791069e-01 | -3.09307457e+00 1.85322288e+00 3.38791069e-01 8 -3.43649865e+00 1.54487591e-01 2.26488884e-01 | -3.43649865e+00 1.54487591e-01 2.26488884e-01 9 2.78008262e+00 -2.96762975e+00 -2.94217109e+00 | 2.78008262e+00 -2.96762975e+00 -2.94217109e+00 10 3.74949060e+00 9.59919282e-01 2.37689114e+00 | 3.74949060e+00 9.59919282e-01 2.37689114e+00 11 -3.09307457e+00 1.85322288e+00 3.38791069e-01 | -3.09307457e+00 1.85322288e+00 3.38791069e-01 12 -3.43649865e+00 1.54487591e-01 2.26488884e-01 | -3.43649865e+00 1.54487591e-01 2.26488884e-01 13 2.78008262e+00 -2.96762975e+00 -2.94217109e+00 | 2.78008262e+00 -2.96762975e+00 -2.94217109e+00 14 3.74949060e+00 9.59919282e-01 2.37689114e+00 | 3.74949060e+00 9.59919282e-01 2.37689114e+00 15 -3.09307457e+00 1.85322288e+00 3.38791069e-01 | -3.09307457e+00 1.85322288e+00 3.38791069e-01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -28.131771804673747 2^p V(r_1,...,r_N) = -28.13177180467376 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 -2.84496059e+00 1.48787108e+00 -4.95395382e+00 | -2.84496059e+00 1.48787108e+00 -4.95395382e+00 1 3.32308058e+00 5.72426266e-01 -4.84441624e+00 | 3.32308058e+00 5.72426266e-01 -4.84441624e+00 2 2.96711983e+00 -5.07440711e-01 5.01950031e+00 | 2.96711983e+00 -5.07440711e-01 5.01950031e+00 3 -3.44523983e+00 -1.55285663e+00 4.77886975e+00 | -3.44523983e+00 -1.55285663e+00 4.77886975e+00 4 -2.84496059e+00 1.48787108e+00 -4.95395382e+00 | -2.84496059e+00 1.48787108e+00 -4.95395382e+00 5 3.32308058e+00 5.72426266e-01 -4.84441624e+00 | 3.32308058e+00 5.72426266e-01 -4.84441624e+00 6 2.96711983e+00 -5.07440711e-01 5.01950031e+00 | 2.96711983e+00 -5.07440711e-01 5.01950031e+00 7 -3.44523983e+00 -1.55285663e+00 4.77886975e+00 | -3.44523983e+00 -1.55285663e+00 4.77886975e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -31.187023465937916 2^p V(r_1,...,r_N) = -31.18702346593792 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 -2.79098914e+00 -4.00002370e+00 1.64331687e+00 | -2.79098914e+00 -4.00002370e+00 1.64331687e+00 1 5.18050241e+00 3.09649465e+00 1.84961632e+00 | 5.18050241e+00 3.09649465e+00 1.84961632e+00 2 1.07239745e+00 -1.16454122e+00 -1.97568445e+00 | 1.07239745e+00 -1.16454122e+00 -1.97568445e+00 3 -3.46191072e+00 2.06807027e+00 -1.51724873e+00 | -3.46191072e+00 2.06807027e+00 -1.51724873e+00 4 -2.79098914e+00 -4.00002370e+00 1.64331687e+00 | -2.79098914e+00 -4.00002370e+00 1.64331687e+00 5 5.18050241e+00 3.09649465e+00 1.84961632e+00 | 5.18050241e+00 3.09649465e+00 1.84961632e+00 6 1.07239745e+00 -1.16454122e+00 -1.97568445e+00 | 1.07239745e+00 -1.16454122e+00 -1.97568445e+00 7 -3.46191072e+00 2.06807027e+00 -1.51724873e+00 | -3.46191072e+00 2.06807027e+00 -1.51724873e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo Ni, PBC = TTT (Configuration in file "config-MoNi-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -24.35820650507187 2^p V(r_1,...,r_N) = -24.35820650507175 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 -1.22803503e+00 -6.53276486e-01 7.13623571e-01 | -1.22803503e+00 -6.53276486e-01 7.13623571e-01 1 -1.00259812e+00 -2.27299519e+00 -8.06626668e-01 | -1.00259812e+00 -2.27299519e+00 -8.06626668e-01 2 5.86626827e-01 -3.98101036e-01 3.91118675e-01 | 5.86626827e-01 -3.98101036e-01 3.91118675e-01 3 1.64400633e+00 3.32437271e+00 -2.98115578e-01 | 1.64400633e+00 3.32437271e+00 -2.98115578e-01 4 -1.22803503e+00 -6.53276486e-01 7.13623571e-01 | -1.22803503e+00 -6.53276486e-01 7.13623571e-01 5 -1.00259812e+00 -2.27299519e+00 -8.06626668e-01 | -1.00259812e+00 -2.27299519e+00 -8.06626668e-01 6 5.86626827e-01 -3.98101036e-01 3.91118675e-01 | 5.86626827e-01 -3.98101036e-01 3.91118675e-01 7 1.64400633e+00 3.32437271e+00 -2.98115578e-01 | 1.64400633e+00 3.32437271e+00 -2.98115578e-01 8 -1.22803503e+00 -6.53276486e-01 7.13623571e-01 | -1.22803503e+00 -6.53276486e-01 7.13623571e-01 9 -1.00259812e+00 -2.27299519e+00 -8.06626668e-01 | -1.00259812e+00 -2.27299519e+00 -8.06626668e-01 10 5.86626827e-01 -3.98101036e-01 3.91118675e-01 | 5.86626827e-01 -3.98101036e-01 3.91118675e-01 11 1.64400633e+00 3.32437271e+00 -2.98115578e-01 | 1.64400633e+00 3.32437271e+00 -2.98115578e-01 12 -1.22803503e+00 -6.53276486e-01 7.13623571e-01 | -1.22803503e+00 -6.53276486e-01 7.13623571e-01 13 -1.00259812e+00 -2.27299519e+00 -8.06626668e-01 | -1.00259812e+00 -2.27299519e+00 -8.06626668e-01 14 5.86626827e-01 -3.98101036e-01 3.91118675e-01 | 5.86626827e-01 -3.98101036e-01 3.91118675e-01 15 1.64400633e+00 3.32437271e+00 -2.98115578e-01 | 1.64400633e+00 3.32437271e+00 -2.98115578e-01 16 -1.22803503e+00 -6.53276486e-01 7.13623571e-01 | -1.22803503e+00 -6.53276486e-01 7.13623571e-01 17 -1.00259812e+00 -2.27299519e+00 -8.06626668e-01 | -1.00259812e+00 -2.27299519e+00 -8.06626668e-01 18 5.86626827e-01 -3.98101036e-01 3.91118675e-01 | 5.86626827e-01 -3.98101036e-01 3.91118675e-01 19 1.64400633e+00 3.32437271e+00 -2.98115578e-01 | 1.64400633e+00 3.32437271e+00 -2.98115578e-01 20 -1.22803503e+00 -6.53276486e-01 7.13623571e-01 | -1.22803503e+00 -6.53276486e-01 7.13623571e-01 21 -1.00259812e+00 -2.27299519e+00 -8.06626668e-01 | -1.00259812e+00 -2.27299519e+00 -8.06626668e-01 22 5.86626827e-01 -3.98101036e-01 3.91118675e-01 | 5.86626827e-01 -3.98101036e-01 3.91118675e-01 23 1.64400633e+00 3.32437271e+00 -2.98115578e-01 | 1.64400633e+00 3.32437271e+00 -2.98115578e-01 24 -1.22803503e+00 -6.53276486e-01 7.13623571e-01 | -1.22803503e+00 -6.53276486e-01 7.13623571e-01 25 -1.00259812e+00 -2.27299519e+00 -8.06626668e-01 | -1.00259812e+00 -2.27299519e+00 -8.06626668e-01 26 5.86626827e-01 -3.98101036e-01 3.91118675e-01 | 5.86626827e-01 -3.98101036e-01 3.91118675e-01 27 1.64400633e+00 3.32437271e+00 -2.98115578e-01 | 1.64400633e+00 3.32437271e+00 -2.98115578e-01 28 -1.22803503e+00 -6.53276486e-01 7.13623571e-01 | -1.22803503e+00 -6.53276486e-01 7.13623571e-01 29 -1.00259812e+00 -2.27299519e+00 -8.06626668e-01 | -1.00259812e+00 -2.27299519e+00 -8.06626668e-01 30 5.86626827e-01 -3.98101036e-01 3.91118675e-01 | 5.86626827e-01 -3.98101036e-01 3.91118675e-01 31 1.64400633e+00 3.32437271e+00 -2.98115578e-01 | 1.64400633e+00 3.32437271e+00 -2.98115578e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo Ni, PBC = TTF (Configuration in file "config-MoNi-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)) = -62.86388924026486 2^p V(r_1,...,r_N) = -62.86388924026488 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 -7.37135548e+00 -3.24075505e+00 -1.54021849e+01 | -7.37135548e+00 -3.24075505e+00 -1.54021849e+01 1 4.71609437e+00 4.05003887e+00 -4.08631693e+00 | 4.71609437e+00 4.05003887e+00 -4.08631693e+00 2 6.25359143e+00 -5.90639802e+00 1.21139332e+01 | 6.25359143e+00 -5.90639802e+00 1.21139332e+01 3 -3.59833032e+00 5.09711421e+00 7.37456868e+00 | -3.59833032e+00 5.09711421e+00 7.37456868e+00 4 -7.37135548e+00 -3.24075505e+00 -1.54021849e+01 | -7.37135548e+00 -3.24075505e+00 -1.54021849e+01 5 4.71609437e+00 4.05003887e+00 -4.08631693e+00 | 4.71609437e+00 4.05003887e+00 -4.08631693e+00 6 6.25359143e+00 -5.90639802e+00 1.21139332e+01 | 6.25359143e+00 -5.90639802e+00 1.21139332e+01 7 -3.59833032e+00 5.09711421e+00 7.37456868e+00 | -3.59833032e+00 5.09711421e+00 7.37456868e+00 8 -7.37135548e+00 -3.24075505e+00 -1.54021849e+01 | -7.37135548e+00 -3.24075505e+00 -1.54021849e+01 9 4.71609437e+00 4.05003887e+00 -4.08631693e+00 | 4.71609437e+00 4.05003887e+00 -4.08631693e+00 10 6.25359143e+00 -5.90639802e+00 1.21139332e+01 | 6.25359143e+00 -5.90639802e+00 1.21139332e+01 11 -3.59833032e+00 5.09711421e+00 7.37456868e+00 | -3.59833032e+00 5.09711421e+00 7.37456868e+00 12 -7.37135548e+00 -3.24075505e+00 -1.54021849e+01 | -7.37135548e+00 -3.24075505e+00 -1.54021849e+01 13 4.71609437e+00 4.05003887e+00 -4.08631693e+00 | 4.71609437e+00 4.05003887e+00 -4.08631693e+00 14 6.25359143e+00 -5.90639802e+00 1.21139332e+01 | 6.25359143e+00 -5.90639802e+00 1.21139332e+01 15 -3.59833032e+00 5.09711421e+00 7.37456868e+00 | -3.59833032e+00 5.09711421e+00 7.37456868e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo Ni, PBC = TFT (Configuration in file "config-MoNi-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)) = -58.94764246076411 2^p V(r_1,...,r_N) = -58.94764246076411 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.22955578e+00 -6.49174285e+00 8.49819846e+00 | -5.22955578e+00 -6.49174285e+00 8.49819846e+00 1 5.68533796e+00 4.96492205e+00 6.51414950e+00 | 5.68533796e+00 4.96492205e+00 6.51414950e+00 2 8.03762681e+00 -1.43230990e+01 -7.44552049e+00 | 8.03762681e+00 -1.43230990e+01 -7.44552049e+00 3 -8.49340900e+00 1.58499198e+01 -7.56682748e+00 | -8.49340900e+00 1.58499198e+01 -7.56682748e+00 4 -5.22955578e+00 -6.49174285e+00 8.49819846e+00 | -5.22955578e+00 -6.49174285e+00 8.49819846e+00 5 5.68533796e+00 4.96492205e+00 6.51414950e+00 | 5.68533796e+00 4.96492205e+00 6.51414950e+00 6 8.03762681e+00 -1.43230990e+01 -7.44552049e+00 | 8.03762681e+00 -1.43230990e+01 -7.44552049e+00 7 -8.49340900e+00 1.58499198e+01 -7.56682748e+00 | -8.49340900e+00 1.58499198e+01 -7.56682748e+00 8 -5.22955578e+00 -6.49174285e+00 8.49819846e+00 | -5.22955578e+00 -6.49174285e+00 8.49819846e+00 9 5.68533796e+00 4.96492205e+00 6.51414950e+00 | 5.68533796e+00 4.96492205e+00 6.51414950e+00 10 8.03762681e+00 -1.43230990e+01 -7.44552049e+00 | 8.03762681e+00 -1.43230990e+01 -7.44552049e+00 11 -8.49340900e+00 1.58499198e+01 -7.56682748e+00 | -8.49340900e+00 1.58499198e+01 -7.56682748e+00 12 -5.22955578e+00 -6.49174285e+00 8.49819846e+00 | -5.22955578e+00 -6.49174285e+00 8.49819846e+00 13 5.68533796e+00 4.96492205e+00 6.51414950e+00 | 5.68533796e+00 4.96492205e+00 6.51414950e+00 14 8.03762681e+00 -1.43230990e+01 -7.44552049e+00 | 8.03762681e+00 -1.43230990e+01 -7.44552049e+00 15 -8.49340900e+00 1.58499198e+01 -7.56682748e+00 | -8.49340900e+00 1.58499198e+01 -7.56682748e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo Ni, PBC = TFF (Configuration in file "config-MoNi-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)) = -39.3658503324903 2^p V(r_1,...,r_N) = -39.3658503324903 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.38617870e+00 -1.81665505e+00 -1.08314850e+01 | -5.38617870e+00 -1.81665505e+00 -1.08314850e+01 1 1.88893867e+00 5.35664410e+00 -5.39586499e+00 | 1.88893867e+00 5.35664410e+00 -5.39586499e+00 2 6.70453208e+00 -1.14992581e+01 9.30265025e+00 | 6.70453208e+00 -1.14992581e+01 9.30265025e+00 3 -3.20729205e+00 7.95926901e+00 6.92469972e+00 | -3.20729205e+00 7.95926901e+00 6.92469972e+00 4 -5.38617870e+00 -1.81665505e+00 -1.08314850e+01 | -5.38617870e+00 -1.81665505e+00 -1.08314850e+01 5 1.88893867e+00 5.35664410e+00 -5.39586499e+00 | 1.88893867e+00 5.35664410e+00 -5.39586499e+00 6 6.70453208e+00 -1.14992581e+01 9.30265025e+00 | 6.70453208e+00 -1.14992581e+01 9.30265025e+00 7 -3.20729205e+00 7.95926901e+00 6.92469972e+00 | -3.20729205e+00 7.95926901e+00 6.92469972e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo Ni, PBC = FTT (Configuration in file "config-MoNi-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)) = -61.96817321634424 2^p V(r_1,...,r_N) = -61.968173216344255 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 -1.50751530e+01 -2.14189113e+00 -2.54818596e+00 | -1.50751530e+01 -2.14189113e+00 -2.54818596e+00 1 1.41381114e+01 -3.73804223e+00 -1.41036741e+00 | 1.41381114e+01 -3.73804223e+00 -1.41036741e+00 2 4.06597420e+00 3.43806399e+00 4.57996864e-02 | 4.06597420e+00 3.43806399e+00 4.57996864e-02 3 -3.12893259e+00 2.44186937e+00 3.91275368e+00 | -3.12893259e+00 2.44186937e+00 3.91275368e+00 4 -1.50751530e+01 -2.14189113e+00 -2.54818596e+00 | -1.50751530e+01 -2.14189113e+00 -2.54818596e+00 5 1.41381114e+01 -3.73804223e+00 -1.41036741e+00 | 1.41381114e+01 -3.73804223e+00 -1.41036741e+00 6 4.06597420e+00 3.43806399e+00 4.57996864e-02 | 4.06597420e+00 3.43806399e+00 4.57996864e-02 7 -3.12893259e+00 2.44186937e+00 3.91275368e+00 | -3.12893259e+00 2.44186937e+00 3.91275368e+00 8 -1.50751530e+01 -2.14189113e+00 -2.54818596e+00 | -1.50751530e+01 -2.14189113e+00 -2.54818596e+00 9 1.41381114e+01 -3.73804223e+00 -1.41036741e+00 | 1.41381114e+01 -3.73804223e+00 -1.41036741e+00 10 4.06597420e+00 3.43806399e+00 4.57996864e-02 | 4.06597420e+00 3.43806399e+00 4.57996864e-02 11 -3.12893259e+00 2.44186937e+00 3.91275368e+00 | -3.12893259e+00 2.44186937e+00 3.91275368e+00 12 -1.50751530e+01 -2.14189113e+00 -2.54818596e+00 | -1.50751530e+01 -2.14189113e+00 -2.54818596e+00 13 1.41381114e+01 -3.73804223e+00 -1.41036741e+00 | 1.41381114e+01 -3.73804223e+00 -1.41036741e+00 14 4.06597420e+00 3.43806399e+00 4.57996864e-02 | 4.06597420e+00 3.43806399e+00 4.57996864e-02 15 -3.12893259e+00 2.44186937e+00 3.91275368e+00 | -3.12893259e+00 2.44186937e+00 3.91275368e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo Ni, PBC = FTF (Configuration in file "config-MoNi-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -19.93790145912179 2^p V(r_1,...,r_N) = -19.937901459121797 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 -1.30534928e+01 -1.91113828e+01 -2.11027823e+01 | -1.30534928e+01 -1.91113828e+01 -2.11027823e+01 1 1.87564306e+01 9.04924921e+00 -8.85514593e+00 | 1.87564306e+01 9.04924921e+00 -8.85514593e+00 2 5.48207734e+00 -3.81286495e+00 4.30986880e+00 | 5.48207734e+00 -3.81286495e+00 4.30986880e+00 3 -1.11850152e+01 1.38749986e+01 2.56480594e+01 | -1.11850152e+01 1.38749986e+01 2.56480594e+01 4 -1.30534928e+01 -1.91113828e+01 -2.11027823e+01 | -1.30534928e+01 -1.91113828e+01 -2.11027823e+01 5 1.87564306e+01 9.04924921e+00 -8.85514593e+00 | 1.87564306e+01 9.04924921e+00 -8.85514593e+00 6 5.48207734e+00 -3.81286495e+00 4.30986880e+00 | 5.48207734e+00 -3.81286495e+00 4.30986880e+00 7 -1.11850152e+01 1.38749986e+01 2.56480594e+01 | -1.11850152e+01 1.38749986e+01 2.56480594e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo Ni, PBC = FFT (Configuration in file "config-MoNi-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)) = -44.03549277254826 2^p V(r_1,...,r_N) = -44.03549277254827 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 -9.91350599e+00 -1.19681422e+01 -2.12133019e+00 | -9.91350599e+00 -1.19681422e+01 -2.12133019e+00 1 9.70108910e+00 1.00953042e+01 -1.44529857e+00 | 9.70108910e+00 1.00953042e+01 -1.44529857e+00 2 4.36854068e+00 -4.42718437e+00 1.86559271e+00 | 4.36854068e+00 -4.42718437e+00 1.86559271e+00 3 -4.15612379e+00 6.30002239e+00 1.70103605e+00 | -4.15612379e+00 6.30002239e+00 1.70103605e+00 4 -9.91350599e+00 -1.19681422e+01 -2.12133019e+00 | -9.91350599e+00 -1.19681422e+01 -2.12133019e+00 5 9.70108910e+00 1.00953042e+01 -1.44529857e+00 | 9.70108910e+00 1.00953042e+01 -1.44529857e+00 6 4.36854068e+00 -4.42718437e+00 1.86559271e+00 | 4.36854068e+00 -4.42718437e+00 1.86559271e+00 7 -4.15612379e+00 6.30002239e+00 1.70103605e+00 | -4.15612379e+00 6.30002239e+00 1.70103605e+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.