!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_BonnyBakaevTerentyev_2017_WRe__MO_234187151804_000 Supported species : Re W random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Re, PBC = TTT (Configuration in file "config-Re-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)) = 573.0192672782309 2^p V(r_1,...,r_N) = 573.019267278235 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 3.72004165e+01 -5.93544247e+01 -1.17631011e+01 | 3.72004165e+01 -5.93544247e+01 -1.17631011e+01 1 -6.50880282e+01 4.60181244e+01 -2.19977865e+01 | -6.50880282e+01 4.60181244e+01 -2.19977865e+01 2 -7.59236782e+00 -2.17144756e+01 -6.46512566e+00 | -7.59236782e+00 -2.17144756e+01 -6.46512566e+00 3 3.54799795e+01 3.50507759e+01 4.02260132e+01 | 3.54799795e+01 3.50507759e+01 4.02260132e+01 4 3.72004165e+01 -5.93544247e+01 -1.17631011e+01 | 3.72004165e+01 -5.93544247e+01 -1.17631011e+01 5 -6.50880282e+01 4.60181244e+01 -2.19977865e+01 | -6.50880282e+01 4.60181244e+01 -2.19977865e+01 6 -7.59236782e+00 -2.17144756e+01 -6.46512566e+00 | -7.59236782e+00 -2.17144756e+01 -6.46512566e+00 7 3.54799795e+01 3.50507759e+01 4.02260132e+01 | 3.54799795e+01 3.50507759e+01 4.02260132e+01 8 3.72004165e+01 -5.93544247e+01 -1.17631011e+01 | 3.72004165e+01 -5.93544247e+01 -1.17631011e+01 9 -6.50880282e+01 4.60181244e+01 -2.19977865e+01 | -6.50880282e+01 4.60181244e+01 -2.19977865e+01 10 -7.59236782e+00 -2.17144756e+01 -6.46512566e+00 | -7.59236782e+00 -2.17144756e+01 -6.46512566e+00 11 3.54799795e+01 3.50507759e+01 4.02260132e+01 | 3.54799795e+01 3.50507759e+01 4.02260132e+01 12 3.72004165e+01 -5.93544247e+01 -1.17631011e+01 | 3.72004165e+01 -5.93544247e+01 -1.17631011e+01 13 -6.50880282e+01 4.60181244e+01 -2.19977865e+01 | -6.50880282e+01 4.60181244e+01 -2.19977865e+01 14 -7.59236782e+00 -2.17144756e+01 -6.46512566e+00 | -7.59236782e+00 -2.17144756e+01 -6.46512566e+00 15 3.54799795e+01 3.50507759e+01 4.02260132e+01 | 3.54799795e+01 3.50507759e+01 4.02260132e+01 16 3.72004165e+01 -5.93544247e+01 -1.17631011e+01 | 3.72004165e+01 -5.93544247e+01 -1.17631011e+01 17 -6.50880282e+01 4.60181244e+01 -2.19977865e+01 | -6.50880282e+01 4.60181244e+01 -2.19977865e+01 18 -7.59236782e+00 -2.17144756e+01 -6.46512566e+00 | -7.59236782e+00 -2.17144756e+01 -6.46512566e+00 19 3.54799795e+01 3.50507759e+01 4.02260132e+01 | 3.54799795e+01 3.50507759e+01 4.02260132e+01 20 3.72004165e+01 -5.93544247e+01 -1.17631011e+01 | 3.72004165e+01 -5.93544247e+01 -1.17631011e+01 21 -6.50880282e+01 4.60181244e+01 -2.19977865e+01 | -6.50880282e+01 4.60181244e+01 -2.19977865e+01 22 -7.59236782e+00 -2.17144756e+01 -6.46512566e+00 | -7.59236782e+00 -2.17144756e+01 -6.46512566e+00 23 3.54799795e+01 3.50507759e+01 4.02260132e+01 | 3.54799795e+01 3.50507759e+01 4.02260132e+01 24 3.72004165e+01 -5.93544247e+01 -1.17631011e+01 | 3.72004165e+01 -5.93544247e+01 -1.17631011e+01 25 -6.50880282e+01 4.60181244e+01 -2.19977865e+01 | -6.50880282e+01 4.60181244e+01 -2.19977865e+01 26 -7.59236782e+00 -2.17144756e+01 -6.46512566e+00 | -7.59236782e+00 -2.17144756e+01 -6.46512566e+00 27 3.54799795e+01 3.50507759e+01 4.02260132e+01 | 3.54799795e+01 3.50507759e+01 4.02260132e+01 28 3.72004165e+01 -5.93544247e+01 -1.17631011e+01 | 3.72004165e+01 -5.93544247e+01 -1.17631011e+01 29 -6.50880282e+01 4.60181244e+01 -2.19977865e+01 | -6.50880282e+01 4.60181244e+01 -2.19977865e+01 30 -7.59236782e+00 -2.17144756e+01 -6.46512566e+00 | -7.59236782e+00 -2.17144756e+01 -6.46512566e+00 31 3.54799795e+01 3.50507759e+01 4.02260132e+01 | 3.54799795e+01 3.50507759e+01 4.02260132e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Re, PBC = TTF (Configuration in file "config-Re-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)) = 207.93621568628532 2^p V(r_1,...,r_N) = 207.93621568628558 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 5.47105519e+01 7.13233219e+01 -6.29125047e+01 | 5.47105519e+01 7.13233219e+01 -6.29125047e+01 1 -6.62415713e+01 -4.12973983e+01 -5.87738560e+01 | -6.62415713e+01 -4.12973983e+01 -5.87738560e+01 2 -3.10491633e+01 -1.85113839e+01 4.36922146e+01 | -3.10491633e+01 -1.85113839e+01 4.36922146e+01 3 4.25801828e+01 -1.15145397e+01 7.79941461e+01 | 4.25801828e+01 -1.15145397e+01 7.79941461e+01 4 5.47105519e+01 7.13233219e+01 -6.29125047e+01 | 5.47105519e+01 7.13233219e+01 -6.29125047e+01 5 -6.62415713e+01 -4.12973983e+01 -5.87738560e+01 | -6.62415713e+01 -4.12973983e+01 -5.87738560e+01 6 -3.10491633e+01 -1.85113839e+01 4.36922146e+01 | -3.10491633e+01 -1.85113839e+01 4.36922146e+01 7 4.25801828e+01 -1.15145397e+01 7.79941461e+01 | 4.25801828e+01 -1.15145397e+01 7.79941461e+01 8 5.47105519e+01 7.13233219e+01 -6.29125047e+01 | 5.47105519e+01 7.13233219e+01 -6.29125047e+01 9 -6.62415713e+01 -4.12973983e+01 -5.87738560e+01 | -6.62415713e+01 -4.12973983e+01 -5.87738560e+01 10 -3.10491633e+01 -1.85113839e+01 4.36922146e+01 | -3.10491633e+01 -1.85113839e+01 4.36922146e+01 11 4.25801828e+01 -1.15145397e+01 7.79941461e+01 | 4.25801828e+01 -1.15145397e+01 7.79941461e+01 12 5.47105519e+01 7.13233219e+01 -6.29125047e+01 | 5.47105519e+01 7.13233219e+01 -6.29125047e+01 13 -6.62415713e+01 -4.12973983e+01 -5.87738560e+01 | -6.62415713e+01 -4.12973983e+01 -5.87738560e+01 14 -3.10491633e+01 -1.85113839e+01 4.36922146e+01 | -3.10491633e+01 -1.85113839e+01 4.36922146e+01 15 4.25801828e+01 -1.15145397e+01 7.79941461e+01 | 4.25801828e+01 -1.15145397e+01 7.79941461e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Re, PBC = TFT (Configuration in file "config-Re-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)) = 191.4516093346953 2^p V(r_1,...,r_N) = 191.4516093346955 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 2.54086971e+01 -5.54147929e+01 -2.61774071e+01 | 2.54086971e+01 -5.54147929e+01 -2.61774071e+01 1 -3.63422255e+01 5.24739467e+01 -7.33655866e+00 | -3.63422255e+01 5.24739467e+01 -7.33655866e+00 2 -3.91583233e+01 -6.61655684e+01 1.44217408e+01 | -3.91583233e+01 -6.61655684e+01 1.44217408e+01 3 5.00918517e+01 6.91064146e+01 1.90922250e+01 | 5.00918517e+01 6.91064146e+01 1.90922250e+01 4 2.54086971e+01 -5.54147929e+01 -2.61774071e+01 | 2.54086971e+01 -5.54147929e+01 -2.61774071e+01 5 -3.63422255e+01 5.24739467e+01 -7.33655866e+00 | -3.63422255e+01 5.24739467e+01 -7.33655866e+00 6 -3.91583233e+01 -6.61655684e+01 1.44217408e+01 | -3.91583233e+01 -6.61655684e+01 1.44217408e+01 7 5.00918517e+01 6.91064146e+01 1.90922250e+01 | 5.00918517e+01 6.91064146e+01 1.90922250e+01 8 2.54086971e+01 -5.54147929e+01 -2.61774071e+01 | 2.54086971e+01 -5.54147929e+01 -2.61774071e+01 9 -3.63422255e+01 5.24739467e+01 -7.33655866e+00 | -3.63422255e+01 5.24739467e+01 -7.33655866e+00 10 -3.91583233e+01 -6.61655684e+01 1.44217408e+01 | -3.91583233e+01 -6.61655684e+01 1.44217408e+01 11 5.00918517e+01 6.91064146e+01 1.90922250e+01 | 5.00918517e+01 6.91064146e+01 1.90922250e+01 12 2.54086971e+01 -5.54147929e+01 -2.61774071e+01 | 2.54086971e+01 -5.54147929e+01 -2.61774071e+01 13 -3.63422255e+01 5.24739467e+01 -7.33655866e+00 | -3.63422255e+01 5.24739467e+01 -7.33655866e+00 14 -3.91583233e+01 -6.61655684e+01 1.44217408e+01 | -3.91583233e+01 -6.61655684e+01 1.44217408e+01 15 5.00918517e+01 6.91064146e+01 1.90922250e+01 | 5.00918517e+01 6.91064146e+01 1.90922250e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Re, PBC = TFF (Configuration in file "config-Re-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)) = 61.35169649271262 2^p V(r_1,...,r_N) = 61.35169649271263 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 2.64260344e+01 -5.46480508e+01 -3.95936714e+01 | 2.64260344e+01 -5.46480508e+01 -3.95936714e+01 1 -2.98963655e+01 4.84525747e+01 -3.86452778e+01 | -2.98963655e+01 4.84525747e+01 -3.86452778e+01 2 -2.64086633e+01 -4.41845326e+01 3.98775011e+01 | -2.64086633e+01 -4.41845326e+01 3.98775011e+01 3 2.98789944e+01 5.03800086e+01 3.83614481e+01 | 2.98789944e+01 5.03800086e+01 3.83614481e+01 4 2.64260344e+01 -5.46480508e+01 -3.95936714e+01 | 2.64260344e+01 -5.46480508e+01 -3.95936714e+01 5 -2.98963655e+01 4.84525747e+01 -3.86452778e+01 | -2.98963655e+01 4.84525747e+01 -3.86452778e+01 6 -2.64086633e+01 -4.41845326e+01 3.98775011e+01 | -2.64086633e+01 -4.41845326e+01 3.98775011e+01 7 2.98789944e+01 5.03800086e+01 3.83614481e+01 | 2.98789944e+01 5.03800086e+01 3.83614481e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Re, PBC = FTT (Configuration in file "config-Re-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)) = 194.11386575245703 2^p V(r_1,...,r_N) = 194.11386575245723 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 -4.40425825e+01 -1.27452809e+01 -1.27728445e+01 | -4.40425825e+01 -1.27452809e+01 -1.27728445e+01 1 4.04789752e+01 -4.39615859e+01 3.85496337e+01 | 4.04789752e+01 -4.39615859e+01 3.85496337e+01 2 5.36061209e+01 5.42608332e+01 -4.96366418e+01 | 5.36061209e+01 5.42608332e+01 -4.96366418e+01 3 -5.00425135e+01 2.44603364e+00 2.38598527e+01 | -5.00425135e+01 2.44603364e+00 2.38598527e+01 4 -4.40425825e+01 -1.27452809e+01 -1.27728445e+01 | -4.40425825e+01 -1.27452809e+01 -1.27728445e+01 5 4.04789752e+01 -4.39615859e+01 3.85496337e+01 | 4.04789752e+01 -4.39615859e+01 3.85496337e+01 6 5.36061209e+01 5.42608332e+01 -4.96366418e+01 | 5.36061209e+01 5.42608332e+01 -4.96366418e+01 7 -5.00425135e+01 2.44603364e+00 2.38598527e+01 | -5.00425135e+01 2.44603364e+00 2.38598527e+01 8 -4.40425825e+01 -1.27452809e+01 -1.27728445e+01 | -4.40425825e+01 -1.27452809e+01 -1.27728445e+01 9 4.04789752e+01 -4.39615859e+01 3.85496337e+01 | 4.04789752e+01 -4.39615859e+01 3.85496337e+01 10 5.36061209e+01 5.42608332e+01 -4.96366418e+01 | 5.36061209e+01 5.42608332e+01 -4.96366418e+01 11 -5.00425135e+01 2.44603364e+00 2.38598527e+01 | -5.00425135e+01 2.44603364e+00 2.38598527e+01 12 -4.40425825e+01 -1.27452809e+01 -1.27728445e+01 | -4.40425825e+01 -1.27452809e+01 -1.27728445e+01 13 4.04789752e+01 -4.39615859e+01 3.85496337e+01 | 4.04789752e+01 -4.39615859e+01 3.85496337e+01 14 5.36061209e+01 5.42608332e+01 -4.96366418e+01 | 5.36061209e+01 5.42608332e+01 -4.96366418e+01 15 -5.00425135e+01 2.44603364e+00 2.38598527e+01 | -5.00425135e+01 2.44603364e+00 2.38598527e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Re, PBC = FTF (Configuration in file "config-Re-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)) = 83.41218391751497 2^p V(r_1,...,r_N) = 83.412183917515 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 -7.13179464e+01 3.88491037e+00 -6.54679790e+01 | -7.13179464e+01 3.88491037e+00 -6.54679790e+01 1 4.07356151e+01 5.72728077e+00 -4.55077680e+01 | 4.07356151e+01 5.72728077e+00 -4.55077680e+01 2 7.52288082e+01 7.82889533e+00 6.60121588e+01 | 7.52288082e+01 7.82889533e+00 6.60121588e+01 3 -4.46464769e+01 -1.74410865e+01 4.49635883e+01 | -4.46464769e+01 -1.74410865e+01 4.49635883e+01 4 -7.13179464e+01 3.88491037e+00 -6.54679790e+01 | -7.13179464e+01 3.88491037e+00 -6.54679790e+01 5 4.07356151e+01 5.72728077e+00 -4.55077680e+01 | 4.07356151e+01 5.72728077e+00 -4.55077680e+01 6 7.52288082e+01 7.82889533e+00 6.60121588e+01 | 7.52288082e+01 7.82889533e+00 6.60121588e+01 7 -4.46464769e+01 -1.74410865e+01 4.49635883e+01 | -4.46464769e+01 -1.74410865e+01 4.49635883e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Re, PBC = FFT (Configuration in file "config-Re-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)) = 138.69265885435158 2^p V(r_1,...,r_N) = 138.69265885435155 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 -8.16915050e+01 -5.94744199e+01 5.74787695e+01 | -8.16915050e+01 -5.94744199e+01 5.74787695e+01 1 6.42170939e+01 5.42485106e+01 -3.26509467e+01 | 6.42170939e+01 5.42485106e+01 -3.26509467e+01 2 1.20412538e+02 -7.68201464e+01 -3.31258520e+01 | 1.20412538e+02 -7.68201464e+01 -3.31258520e+01 3 -1.02938127e+02 8.20460556e+01 8.29802920e+00 | -1.02938127e+02 8.20460556e+01 8.29802920e+00 4 -8.16915050e+01 -5.94744199e+01 5.74787695e+01 | -8.16915050e+01 -5.94744199e+01 5.74787695e+01 5 6.42170939e+01 5.42485106e+01 -3.26509467e+01 | 6.42170939e+01 5.42485106e+01 -3.26509467e+01 6 1.20412538e+02 -7.68201464e+01 -3.31258520e+01 | 1.20412538e+02 -7.68201464e+01 -3.31258520e+01 7 -1.02938127e+02 8.20460556e+01 8.29802920e+00 | -1.02938127e+02 8.20460556e+01 8.29802920e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = TTT (Configuration in file "config-W-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 239.05133640371136 2^p V(r_1,...,r_N) = 239.05133640371182 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 -2.31476371e+01 -4.33661538e+00 -4.92555283e+00 | -2.31476371e+01 -4.33661538e+00 -4.92555283e+00 1 5.23202003e+00 -1.04820574e+01 -5.16596625e-01 | 5.23202003e+00 -1.04820574e+01 -5.16596625e-01 2 2.15725161e+01 1.87354961e+00 7.22257220e+00 | 2.15725161e+01 1.87354961e+00 7.22257220e+00 3 -3.65689896e+00 1.29451231e+01 -1.78042275e+00 | -3.65689896e+00 1.29451231e+01 -1.78042275e+00 4 -2.31476371e+01 -4.33661538e+00 -4.92555283e+00 | -2.31476371e+01 -4.33661538e+00 -4.92555283e+00 5 5.23202003e+00 -1.04820574e+01 -5.16596625e-01 | 5.23202003e+00 -1.04820574e+01 -5.16596625e-01 6 2.15725161e+01 1.87354961e+00 7.22257220e+00 | 2.15725161e+01 1.87354961e+00 7.22257220e+00 7 -3.65689896e+00 1.29451231e+01 -1.78042275e+00 | -3.65689896e+00 1.29451231e+01 -1.78042275e+00 8 -2.31476371e+01 -4.33661538e+00 -4.92555283e+00 | -2.31476371e+01 -4.33661538e+00 -4.92555283e+00 9 5.23202003e+00 -1.04820574e+01 -5.16596625e-01 | 5.23202003e+00 -1.04820574e+01 -5.16596625e-01 10 2.15725161e+01 1.87354961e+00 7.22257220e+00 | 2.15725161e+01 1.87354961e+00 7.22257220e+00 11 -3.65689896e+00 1.29451231e+01 -1.78042275e+00 | -3.65689896e+00 1.29451231e+01 -1.78042275e+00 12 -2.31476371e+01 -4.33661538e+00 -4.92555283e+00 | -2.31476371e+01 -4.33661538e+00 -4.92555283e+00 13 5.23202003e+00 -1.04820574e+01 -5.16596625e-01 | 5.23202003e+00 -1.04820574e+01 -5.16596625e-01 14 2.15725161e+01 1.87354961e+00 7.22257220e+00 | 2.15725161e+01 1.87354961e+00 7.22257220e+00 15 -3.65689896e+00 1.29451231e+01 -1.78042275e+00 | -3.65689896e+00 1.29451231e+01 -1.78042275e+00 16 -2.31476371e+01 -4.33661538e+00 -4.92555283e+00 | -2.31476371e+01 -4.33661538e+00 -4.92555283e+00 17 5.23202003e+00 -1.04820574e+01 -5.16596625e-01 | 5.23202003e+00 -1.04820574e+01 -5.16596625e-01 18 2.15725161e+01 1.87354961e+00 7.22257220e+00 | 2.15725161e+01 1.87354961e+00 7.22257220e+00 19 -3.65689896e+00 1.29451231e+01 -1.78042275e+00 | -3.65689896e+00 1.29451231e+01 -1.78042275e+00 20 -2.31476371e+01 -4.33661538e+00 -4.92555283e+00 | -2.31476371e+01 -4.33661538e+00 -4.92555283e+00 21 5.23202003e+00 -1.04820574e+01 -5.16596625e-01 | 5.23202003e+00 -1.04820574e+01 -5.16596625e-01 22 2.15725161e+01 1.87354961e+00 7.22257220e+00 | 2.15725161e+01 1.87354961e+00 7.22257220e+00 23 -3.65689896e+00 1.29451231e+01 -1.78042275e+00 | -3.65689896e+00 1.29451231e+01 -1.78042275e+00 24 -2.31476371e+01 -4.33661538e+00 -4.92555283e+00 | -2.31476371e+01 -4.33661538e+00 -4.92555283e+00 25 5.23202003e+00 -1.04820574e+01 -5.16596625e-01 | 5.23202003e+00 -1.04820574e+01 -5.16596625e-01 26 2.15725161e+01 1.87354961e+00 7.22257220e+00 | 2.15725161e+01 1.87354961e+00 7.22257220e+00 27 -3.65689896e+00 1.29451231e+01 -1.78042275e+00 | -3.65689896e+00 1.29451231e+01 -1.78042275e+00 28 -2.31476371e+01 -4.33661538e+00 -4.92555283e+00 | -2.31476371e+01 -4.33661538e+00 -4.92555283e+00 29 5.23202003e+00 -1.04820574e+01 -5.16596625e-01 | 5.23202003e+00 -1.04820574e+01 -5.16596625e-01 30 2.15725161e+01 1.87354961e+00 7.22257220e+00 | 2.15725161e+01 1.87354961e+00 7.22257220e+00 31 -3.65689896e+00 1.29451231e+01 -1.78042275e+00 | -3.65689896e+00 1.29451231e+01 -1.78042275e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = TTF (Configuration in file "config-W-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 122.085424893893 2^p V(r_1,...,r_N) = 122.08542489389295 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 -2.09793926e+01 8.57456357e+00 -4.06388512e+01 | -2.09793926e+01 8.57456357e+00 -4.06388512e+01 1 3.27606342e+01 -1.16337054e+01 -4.78073127e+01 | 3.27606342e+01 -1.16337054e+01 -4.78073127e+01 2 -1.80284453e-01 2.54057332e+01 4.06744761e+01 | -1.80284453e-01 2.54057332e+01 4.06744761e+01 3 -1.16009571e+01 -2.23465913e+01 4.77716879e+01 | -1.16009571e+01 -2.23465913e+01 4.77716879e+01 4 -2.09793926e+01 8.57456357e+00 -4.06388512e+01 | -2.09793926e+01 8.57456357e+00 -4.06388512e+01 5 3.27606342e+01 -1.16337054e+01 -4.78073127e+01 | 3.27606342e+01 -1.16337054e+01 -4.78073127e+01 6 -1.80284453e-01 2.54057332e+01 4.06744761e+01 | -1.80284453e-01 2.54057332e+01 4.06744761e+01 7 -1.16009571e+01 -2.23465913e+01 4.77716879e+01 | -1.16009571e+01 -2.23465913e+01 4.77716879e+01 8 -2.09793926e+01 8.57456357e+00 -4.06388512e+01 | -2.09793926e+01 8.57456357e+00 -4.06388512e+01 9 3.27606342e+01 -1.16337054e+01 -4.78073127e+01 | 3.27606342e+01 -1.16337054e+01 -4.78073127e+01 10 -1.80284453e-01 2.54057332e+01 4.06744761e+01 | -1.80284453e-01 2.54057332e+01 4.06744761e+01 11 -1.16009571e+01 -2.23465913e+01 4.77716879e+01 | -1.16009571e+01 -2.23465913e+01 4.77716879e+01 12 -2.09793926e+01 8.57456357e+00 -4.06388512e+01 | -2.09793926e+01 8.57456357e+00 -4.06388512e+01 13 3.27606342e+01 -1.16337054e+01 -4.78073127e+01 | 3.27606342e+01 -1.16337054e+01 -4.78073127e+01 14 -1.80284453e-01 2.54057332e+01 4.06744761e+01 | -1.80284453e-01 2.54057332e+01 4.06744761e+01 15 -1.16009571e+01 -2.23465913e+01 4.77716879e+01 | -1.16009571e+01 -2.23465913e+01 4.77716879e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = TFT (Configuration in file "config-W-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 325.2206646824863 2^p V(r_1,...,r_N) = 325.2206646824865 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 4.13631848e+01 -1.46063488e+02 -1.40470176e+02 | 4.13631848e+01 -1.46063488e+02 -1.40470176e+02 1 -1.80202466e+01 4.81059885e+01 -1.04329371e+01 | -1.80202466e+01 4.81059885e+01 -1.04329371e+01 2 -1.25708636e+02 -1.26679567e+02 4.03562063e+01 | -1.25708636e+02 -1.26679567e+02 4.03562063e+01 3 1.02365698e+02 2.24637066e+02 1.10546907e+02 | 1.02365698e+02 2.24637066e+02 1.10546907e+02 4 4.13631848e+01 -1.46063488e+02 -1.40470176e+02 | 4.13631848e+01 -1.46063488e+02 -1.40470176e+02 5 -1.80202466e+01 4.81059885e+01 -1.04329371e+01 | -1.80202466e+01 4.81059885e+01 -1.04329371e+01 6 -1.25708636e+02 -1.26679567e+02 4.03562063e+01 | -1.25708636e+02 -1.26679567e+02 4.03562063e+01 7 1.02365698e+02 2.24637066e+02 1.10546907e+02 | 1.02365698e+02 2.24637066e+02 1.10546907e+02 8 4.13631848e+01 -1.46063488e+02 -1.40470176e+02 | 4.13631848e+01 -1.46063488e+02 -1.40470176e+02 9 -1.80202466e+01 4.81059885e+01 -1.04329371e+01 | -1.80202466e+01 4.81059885e+01 -1.04329371e+01 10 -1.25708636e+02 -1.26679567e+02 4.03562063e+01 | -1.25708636e+02 -1.26679567e+02 4.03562063e+01 11 1.02365698e+02 2.24637066e+02 1.10546907e+02 | 1.02365698e+02 2.24637066e+02 1.10546907e+02 12 4.13631848e+01 -1.46063488e+02 -1.40470176e+02 | 4.13631848e+01 -1.46063488e+02 -1.40470176e+02 13 -1.80202466e+01 4.81059885e+01 -1.04329371e+01 | -1.80202466e+01 4.81059885e+01 -1.04329371e+01 14 -1.25708636e+02 -1.26679567e+02 4.03562063e+01 | -1.25708636e+02 -1.26679567e+02 4.03562063e+01 15 1.02365698e+02 2.24637066e+02 1.10546907e+02 | 1.02365698e+02 2.24637066e+02 1.10546907e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = TFF (Configuration in file "config-W-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 28.02631839358001 2^p V(r_1,...,r_N) = 28.02631839358001 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 1.98938475e+01 -4.12317381e+01 -2.98816393e+01 | 1.98938475e+01 -4.12317381e+01 -2.98816393e+01 1 -2.17781227e+01 3.55190796e+01 -3.78130842e+01 | -2.17781227e+01 3.55190796e+01 -3.78130842e+01 2 -4.37113230e+00 -2.39449808e+01 3.05521432e+01 | -4.37113230e+00 -2.39449808e+01 3.05521432e+01 3 6.25540749e+00 2.96576392e+01 3.71425803e+01 | 6.25540749e+00 2.96576392e+01 3.71425803e+01 4 1.98938475e+01 -4.12317381e+01 -2.98816393e+01 | 1.98938475e+01 -4.12317381e+01 -2.98816393e+01 5 -2.17781227e+01 3.55190796e+01 -3.78130842e+01 | -2.17781227e+01 3.55190796e+01 -3.78130842e+01 6 -4.37113230e+00 -2.39449808e+01 3.05521432e+01 | -4.37113230e+00 -2.39449808e+01 3.05521432e+01 7 6.25540749e+00 2.96576392e+01 3.71425803e+01 | 6.25540749e+00 2.96576392e+01 3.71425803e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = FTT (Configuration in file "config-W-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 178.25731803528518 2^p V(r_1,...,r_N) = 178.2573180352853 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 -6.96423197e+01 -3.03623220e+00 -3.89690506e+01 | -6.96423197e+01 -3.03623220e+00 -3.89690506e+01 1 4.55607168e+01 -3.37233736e+01 -2.56771157e+01 | 4.55607168e+01 -3.37233736e+01 -2.56771157e+01 2 6.48729683e+01 2.29830574e+01 5.49401163e+01 | 6.48729683e+01 2.29830574e+01 5.49401163e+01 3 -4.07913654e+01 1.37765484e+01 9.70605003e+00 | -4.07913654e+01 1.37765484e+01 9.70605003e+00 4 -6.96423197e+01 -3.03623220e+00 -3.89690506e+01 | -6.96423197e+01 -3.03623220e+00 -3.89690506e+01 5 4.55607168e+01 -3.37233736e+01 -2.56771157e+01 | 4.55607168e+01 -3.37233736e+01 -2.56771157e+01 6 6.48729683e+01 2.29830574e+01 5.49401163e+01 | 6.48729683e+01 2.29830574e+01 5.49401163e+01 7 -4.07913654e+01 1.37765484e+01 9.70605003e+00 | -4.07913654e+01 1.37765484e+01 9.70605003e+00 8 -6.96423197e+01 -3.03623220e+00 -3.89690506e+01 | -6.96423197e+01 -3.03623220e+00 -3.89690506e+01 9 4.55607168e+01 -3.37233736e+01 -2.56771157e+01 | 4.55607168e+01 -3.37233736e+01 -2.56771157e+01 10 6.48729683e+01 2.29830574e+01 5.49401163e+01 | 6.48729683e+01 2.29830574e+01 5.49401163e+01 11 -4.07913654e+01 1.37765484e+01 9.70605003e+00 | -4.07913654e+01 1.37765484e+01 9.70605003e+00 12 -6.96423197e+01 -3.03623220e+00 -3.89690506e+01 | -6.96423197e+01 -3.03623220e+00 -3.89690506e+01 13 4.55607168e+01 -3.37233736e+01 -2.56771157e+01 | 4.55607168e+01 -3.37233736e+01 -2.56771157e+01 14 6.48729683e+01 2.29830574e+01 5.49401163e+01 | 6.48729683e+01 2.29830574e+01 5.49401163e+01 15 -4.07913654e+01 1.37765484e+01 9.70605003e+00 | -4.07913654e+01 1.37765484e+01 9.70605003e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = FTF (Configuration in file "config-W-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 41.20464036867311 2^p V(r_1,...,r_N) = 41.2046403686731 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 -2.80118475e+01 -3.18839688e+01 -5.15168790e+01 | -2.80118475e+01 -3.18839688e+01 -5.15168790e+01 1 4.59843684e+01 1.64290729e+01 -2.39654175e+01 | 4.59843684e+01 1.64290729e+01 -2.39654175e+01 2 2.80263651e+01 -1.53251552e+01 3.97728886e+01 | 2.80263651e+01 -1.53251552e+01 3.97728886e+01 3 -4.59988860e+01 3.07800510e+01 3.57094079e+01 | -4.59988860e+01 3.07800510e+01 3.57094079e+01 4 -2.80118475e+01 -3.18839688e+01 -5.15168790e+01 | -2.80118475e+01 -3.18839688e+01 -5.15168790e+01 5 4.59843684e+01 1.64290729e+01 -2.39654175e+01 | 4.59843684e+01 1.64290729e+01 -2.39654175e+01 6 2.80263651e+01 -1.53251552e+01 3.97728886e+01 | 2.80263651e+01 -1.53251552e+01 3.97728886e+01 7 -4.59988860e+01 3.07800510e+01 3.57094079e+01 | -4.59988860e+01 3.07800510e+01 3.57094079e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = FFT (Configuration in file "config-W-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 56.51623887684499 2^p V(r_1,...,r_N) = 56.516238876844994 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 -2.60665072e+01 -5.74855365e+01 4.31312450e+01 | -2.60665072e+01 -5.74855365e+01 4.31312450e+01 1 1.93242055e+01 2.41025815e+01 1.47044808e+00 | 1.93242055e+01 2.41025815e+01 1.47044808e+00 2 6.86688800e+01 -4.96509285e+01 -1.02938159e+01 | 6.86688800e+01 -4.96509285e+01 -1.02938159e+01 3 -6.19265784e+01 8.30338835e+01 -3.43078772e+01 | -6.19265784e+01 8.30338835e+01 -3.43078772e+01 4 -2.60665072e+01 -5.74855365e+01 4.31312450e+01 | -2.60665072e+01 -5.74855365e+01 4.31312450e+01 5 1.93242055e+01 2.41025815e+01 1.47044808e+00 | 1.93242055e+01 2.41025815e+01 1.47044808e+00 6 6.86688800e+01 -4.96509285e+01 -1.02938159e+01 | 6.86688800e+01 -4.96509285e+01 -1.02938159e+01 7 -6.19265784e+01 8.30338835e+01 -3.43078772e+01 | -6.19265784e+01 8.30338835e+01 -3.43078772e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Re W, PBC = TTT (Configuration in file "config-ReW-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)) = 505.4361736884671 2^p V(r_1,...,r_N) = 505.43617368847106 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 2.26646656e+01 -2.50494399e+01 -8.81508739e+00 | 2.26646656e+01 -2.50494399e+01 -8.81508739e+00 1 -4.32044686e+01 -1.05623240e+02 1.16536471e+02 | -4.32044686e+01 -1.05623240e+02 1.16536471e+02 2 -3.03400477e+00 1.10055611e+02 -1.22271500e+02 | -3.03400477e+00 1.10055611e+02 -1.22271500e+02 3 2.35738077e+01 2.06170689e+01 1.45501166e+01 | 2.35738077e+01 2.06170689e+01 1.45501166e+01 4 2.26646656e+01 -2.50494399e+01 -8.81508739e+00 | 2.26646656e+01 -2.50494399e+01 -8.81508739e+00 5 -4.32044686e+01 -1.05623240e+02 1.16536471e+02 | -4.32044686e+01 -1.05623240e+02 1.16536471e+02 6 -3.03400477e+00 1.10055611e+02 -1.22271500e+02 | -3.03400477e+00 1.10055611e+02 -1.22271500e+02 7 2.35738077e+01 2.06170689e+01 1.45501166e+01 | 2.35738077e+01 2.06170689e+01 1.45501166e+01 8 2.26646656e+01 -2.50494399e+01 -8.81508739e+00 | 2.26646656e+01 -2.50494399e+01 -8.81508739e+00 9 -4.32044686e+01 -1.05623240e+02 1.16536471e+02 | -4.32044686e+01 -1.05623240e+02 1.16536471e+02 10 -3.03400477e+00 1.10055611e+02 -1.22271500e+02 | -3.03400477e+00 1.10055611e+02 -1.22271500e+02 11 2.35738077e+01 2.06170689e+01 1.45501166e+01 | 2.35738077e+01 2.06170689e+01 1.45501166e+01 12 2.26646656e+01 -2.50494399e+01 -8.81508739e+00 | 2.26646656e+01 -2.50494399e+01 -8.81508739e+00 13 -4.32044686e+01 -1.05623240e+02 1.16536471e+02 | -4.32044686e+01 -1.05623240e+02 1.16536471e+02 14 -3.03400477e+00 1.10055611e+02 -1.22271500e+02 | -3.03400477e+00 1.10055611e+02 -1.22271500e+02 15 2.35738077e+01 2.06170689e+01 1.45501166e+01 | 2.35738077e+01 2.06170689e+01 1.45501166e+01 16 2.26646656e+01 -2.50494399e+01 -8.81508739e+00 | 2.26646656e+01 -2.50494399e+01 -8.81508739e+00 17 -4.32044686e+01 -1.05623240e+02 1.16536471e+02 | -4.32044686e+01 -1.05623240e+02 1.16536471e+02 18 -3.03400477e+00 1.10055611e+02 -1.22271500e+02 | -3.03400477e+00 1.10055611e+02 -1.22271500e+02 19 2.35738077e+01 2.06170689e+01 1.45501166e+01 | 2.35738077e+01 2.06170689e+01 1.45501166e+01 20 2.26646656e+01 -2.50494399e+01 -8.81508739e+00 | 2.26646656e+01 -2.50494399e+01 -8.81508739e+00 21 -4.32044686e+01 -1.05623240e+02 1.16536471e+02 | -4.32044686e+01 -1.05623240e+02 1.16536471e+02 22 -3.03400477e+00 1.10055611e+02 -1.22271500e+02 | -3.03400477e+00 1.10055611e+02 -1.22271500e+02 23 2.35738077e+01 2.06170689e+01 1.45501166e+01 | 2.35738077e+01 2.06170689e+01 1.45501166e+01 24 2.26646656e+01 -2.50494399e+01 -8.81508739e+00 | 2.26646656e+01 -2.50494399e+01 -8.81508739e+00 25 -4.32044686e+01 -1.05623240e+02 1.16536471e+02 | -4.32044686e+01 -1.05623240e+02 1.16536471e+02 26 -3.03400477e+00 1.10055611e+02 -1.22271500e+02 | -3.03400477e+00 1.10055611e+02 -1.22271500e+02 27 2.35738077e+01 2.06170689e+01 1.45501166e+01 | 2.35738077e+01 2.06170689e+01 1.45501166e+01 28 2.26646656e+01 -2.50494399e+01 -8.81508739e+00 | 2.26646656e+01 -2.50494399e+01 -8.81508739e+00 29 -4.32044686e+01 -1.05623240e+02 1.16536471e+02 | -4.32044686e+01 -1.05623240e+02 1.16536471e+02 30 -3.03400477e+00 1.10055611e+02 -1.22271500e+02 | -3.03400477e+00 1.10055611e+02 -1.22271500e+02 31 2.35738077e+01 2.06170689e+01 1.45501166e+01 | 2.35738077e+01 2.06170689e+01 1.45501166e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Re W, PBC = TTF (Configuration in file "config-ReW-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)) = 111.99516939389136 2^p V(r_1,...,r_N) = 111.9951693938914 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 -1.57284146e+01 -8.12677147e+00 -5.74277717e+01 | -1.57284146e+01 -8.12677147e+00 -5.74277717e+01 1 -2.16781047e+01 7.08341781e+00 -4.06925785e+01 | -2.16781047e+01 7.08341781e+00 -4.06925785e+01 2 2.48700940e+01 -6.08677047e+00 5.26629584e+01 | 2.48700940e+01 -6.08677047e+00 5.26629584e+01 3 1.25364253e+01 7.13012413e+00 4.54573918e+01 | 1.25364253e+01 7.13012413e+00 4.54573918e+01 4 -1.57284146e+01 -8.12677147e+00 -5.74277717e+01 | -1.57284146e+01 -8.12677147e+00 -5.74277717e+01 5 -2.16781047e+01 7.08341781e+00 -4.06925785e+01 | -2.16781047e+01 7.08341781e+00 -4.06925785e+01 6 2.48700940e+01 -6.08677047e+00 5.26629584e+01 | 2.48700940e+01 -6.08677047e+00 5.26629584e+01 7 1.25364253e+01 7.13012413e+00 4.54573918e+01 | 1.25364253e+01 7.13012413e+00 4.54573918e+01 8 -1.57284146e+01 -8.12677147e+00 -5.74277717e+01 | -1.57284146e+01 -8.12677147e+00 -5.74277717e+01 9 -2.16781047e+01 7.08341781e+00 -4.06925785e+01 | -2.16781047e+01 7.08341781e+00 -4.06925785e+01 10 2.48700940e+01 -6.08677047e+00 5.26629584e+01 | 2.48700940e+01 -6.08677047e+00 5.26629584e+01 11 1.25364253e+01 7.13012413e+00 4.54573918e+01 | 1.25364253e+01 7.13012413e+00 4.54573918e+01 12 -1.57284146e+01 -8.12677147e+00 -5.74277717e+01 | -1.57284146e+01 -8.12677147e+00 -5.74277717e+01 13 -2.16781047e+01 7.08341781e+00 -4.06925785e+01 | -2.16781047e+01 7.08341781e+00 -4.06925785e+01 14 2.48700940e+01 -6.08677047e+00 5.26629584e+01 | 2.48700940e+01 -6.08677047e+00 5.26629584e+01 15 1.25364253e+01 7.13012413e+00 4.54573918e+01 | 1.25364253e+01 7.13012413e+00 4.54573918e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Re W, PBC = TFT (Configuration in file "config-ReW-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)) = 42.734612818934025 2^p V(r_1,...,r_N) = 42.73461281893395 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 -6.50299309e+00 -2.46168471e+01 1.06058180e+01 | -6.50299309e+00 -2.46168471e+01 1.06058180e+01 1 1.45443670e+01 2.20140259e+01 6.40479089e-02 | 1.45443670e+01 2.20140259e+01 6.40479089e-02 2 5.84047643e+00 -1.98302959e+01 -1.01162538e+01 | 5.84047643e+00 -1.98302959e+01 -1.01162538e+01 3 -1.38818503e+01 2.24331171e+01 -5.53612058e-01 | -1.38818503e+01 2.24331171e+01 -5.53612058e-01 4 -6.50299309e+00 -2.46168471e+01 1.06058180e+01 | -6.50299309e+00 -2.46168471e+01 1.06058180e+01 5 1.45443670e+01 2.20140259e+01 6.40479089e-02 | 1.45443670e+01 2.20140259e+01 6.40479089e-02 6 5.84047643e+00 -1.98302959e+01 -1.01162538e+01 | 5.84047643e+00 -1.98302959e+01 -1.01162538e+01 7 -1.38818503e+01 2.24331171e+01 -5.53612058e-01 | -1.38818503e+01 2.24331171e+01 -5.53612058e-01 8 -6.50299309e+00 -2.46168471e+01 1.06058180e+01 | -6.50299309e+00 -2.46168471e+01 1.06058180e+01 9 1.45443670e+01 2.20140259e+01 6.40479089e-02 | 1.45443670e+01 2.20140259e+01 6.40479089e-02 10 5.84047643e+00 -1.98302959e+01 -1.01162538e+01 | 5.84047643e+00 -1.98302959e+01 -1.01162538e+01 11 -1.38818503e+01 2.24331171e+01 -5.53612058e-01 | -1.38818503e+01 2.24331171e+01 -5.53612058e-01 12 -6.50299309e+00 -2.46168471e+01 1.06058180e+01 | -6.50299309e+00 -2.46168471e+01 1.06058180e+01 13 1.45443670e+01 2.20140259e+01 6.40479089e-02 | 1.45443670e+01 2.20140259e+01 6.40479089e-02 14 5.84047643e+00 -1.98302959e+01 -1.01162538e+01 | 5.84047643e+00 -1.98302959e+01 -1.01162538e+01 15 -1.38818503e+01 2.24331171e+01 -5.53612058e-01 | -1.38818503e+01 2.24331171e+01 -5.53612058e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Re W, PBC = TFF (Configuration in file "config-ReW-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)) = 36.64620802802052 2^p V(r_1,...,r_N) = 36.64620802802055 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 2.44645775e+01 -3.29935326e+01 -2.93339937e+01 | 2.44645775e+01 -3.29935326e+01 -2.93339937e+01 1 -1.24239439e+01 4.66435859e+01 -3.89192344e+01 | -1.24239439e+01 4.66435859e+01 -3.89192344e+01 2 -2.80294602e+01 -5.15533994e+01 4.73745280e+01 | -2.80294602e+01 -5.15533994e+01 4.73745280e+01 3 1.59888266e+01 3.79033460e+01 2.08787002e+01 | 1.59888266e+01 3.79033460e+01 2.08787002e+01 4 2.44645775e+01 -3.29935326e+01 -2.93339937e+01 | 2.44645775e+01 -3.29935326e+01 -2.93339937e+01 5 -1.24239439e+01 4.66435859e+01 -3.89192344e+01 | -1.24239439e+01 4.66435859e+01 -3.89192344e+01 6 -2.80294602e+01 -5.15533994e+01 4.73745280e+01 | -2.80294602e+01 -5.15533994e+01 4.73745280e+01 7 1.59888266e+01 3.79033460e+01 2.08787002e+01 | 1.59888266e+01 3.79033460e+01 2.08787002e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Re W, PBC = FTT (Configuration in file "config-ReW-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)) = 338.2555577457783 2^p V(r_1,...,r_N) = 338.25555774577884 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 -2.02793103e+02 -4.12267817e+01 -1.74169006e+02 | -2.02793103e+02 -4.12267817e+01 -1.74169006e+02 1 9.94502812e+01 7.21697177e+01 -7.03759774e+01 | 9.94502812e+01 7.21697177e+01 -7.03759774e+01 2 1.80772957e+02 -5.77053885e+01 1.95594713e+02 | 1.80772957e+02 -5.77053885e+01 1.95594713e+02 3 -7.74301349e+01 2.67624525e+01 4.89502705e+01 | -7.74301349e+01 2.67624525e+01 4.89502705e+01 4 -2.02793103e+02 -4.12267817e+01 -1.74169006e+02 | -2.02793103e+02 -4.12267817e+01 -1.74169006e+02 5 9.94502812e+01 7.21697177e+01 -7.03759774e+01 | 9.94502812e+01 7.21697177e+01 -7.03759774e+01 6 1.80772957e+02 -5.77053885e+01 1.95594713e+02 | 1.80772957e+02 -5.77053885e+01 1.95594713e+02 7 -7.74301349e+01 2.67624525e+01 4.89502705e+01 | -7.74301349e+01 2.67624525e+01 4.89502705e+01 8 -2.02793103e+02 -4.12267817e+01 -1.74169006e+02 | -2.02793103e+02 -4.12267817e+01 -1.74169006e+02 9 9.94502812e+01 7.21697177e+01 -7.03759774e+01 | 9.94502812e+01 7.21697177e+01 -7.03759774e+01 10 1.80772957e+02 -5.77053885e+01 1.95594713e+02 | 1.80772957e+02 -5.77053885e+01 1.95594713e+02 11 -7.74301349e+01 2.67624525e+01 4.89502705e+01 | -7.74301349e+01 2.67624525e+01 4.89502705e+01 12 -2.02793103e+02 -4.12267817e+01 -1.74169006e+02 | -2.02793103e+02 -4.12267817e+01 -1.74169006e+02 13 9.94502812e+01 7.21697177e+01 -7.03759774e+01 | 9.94502812e+01 7.21697177e+01 -7.03759774e+01 14 1.80772957e+02 -5.77053885e+01 1.95594713e+02 | 1.80772957e+02 -5.77053885e+01 1.95594713e+02 15 -7.74301349e+01 2.67624525e+01 4.89502705e+01 | -7.74301349e+01 2.67624525e+01 4.89502705e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Re W, PBC = FTF (Configuration in file "config-ReW-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)) = 41.21033184825958 2^p V(r_1,...,r_N) = 41.21033184825957 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 -2.64653360e+01 -2.20930614e+01 -3.69915310e+01 | -2.64653360e+01 -2.20930614e+01 -3.69915310e+01 1 3.98718080e+01 6.82326628e+00 -3.90325484e+01 | 3.98718080e+01 6.82326628e+00 -3.90325484e+01 2 5.75797286e+01 -4.00348722e+01 3.82578419e+01 | 5.75797286e+01 -4.00348722e+01 3.82578419e+01 3 -7.09862006e+01 5.53046674e+01 3.77662376e+01 | -7.09862006e+01 5.53046674e+01 3.77662376e+01 4 -2.64653360e+01 -2.20930614e+01 -3.69915310e+01 | -2.64653360e+01 -2.20930614e+01 -3.69915310e+01 5 3.98718080e+01 6.82326628e+00 -3.90325484e+01 | 3.98718080e+01 6.82326628e+00 -3.90325484e+01 6 5.75797286e+01 -4.00348722e+01 3.82578419e+01 | 5.75797286e+01 -4.00348722e+01 3.82578419e+01 7 -7.09862006e+01 5.53046674e+01 3.77662376e+01 | -7.09862006e+01 5.53046674e+01 3.77662376e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Re W, PBC = FFT (Configuration in file "config-ReW-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)) = 14.439814750767397 2^p V(r_1,...,r_N) = 14.439814750767392 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 -2.22596714e+01 -2.17153914e+01 -6.18639535e+00 | -2.22596714e+01 -2.17153914e+01 -6.18639535e+00 1 2.21792223e+01 3.39702752e+01 -1.18839192e+01 | 2.21792223e+01 3.39702752e+01 -1.18839192e+01 2 1.62117102e+01 -3.64559764e+01 1.60949718e+01 | 1.62117102e+01 -3.64559764e+01 1.60949718e+01 3 -1.61312612e+01 2.42010926e+01 1.97534269e+00 | -1.61312612e+01 2.42010926e+01 1.97534269e+00 4 -2.22596714e+01 -2.17153914e+01 -6.18639535e+00 | -2.22596714e+01 -2.17153914e+01 -6.18639535e+00 5 2.21792223e+01 3.39702752e+01 -1.18839192e+01 | 2.21792223e+01 3.39702752e+01 -1.18839192e+01 6 1.62117102e+01 -3.64559764e+01 1.60949718e+01 | 1.62117102e+01 -3.64559764e+01 1.60949718e+01 7 -1.61312612e+01 2.42010926e+01 1.97534269e+00 | -1.61312612e+01 2.42010926e+01 1.97534269e+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.