!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_001 Supported species : Cr Fe random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TTT (Configuration in file "config-Cr-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)) = 4.589232376070979 2^p V(r_1,...,r_N) = 4.589232376071034 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 7.71926085e+00 -7.19283835e+00 -1.18149255e+00 | 7.71926085e+00 -7.19283835e+00 -1.18149255e+00 1 -1.22756617e+01 5.92503784e+00 -3.38036283e+00 | -1.22756617e+01 5.92503784e+00 -3.38036283e+00 2 -3.09111379e+00 -1.65188076e+00 -1.14370129e+00 | -3.09111379e+00 -1.65188076e+00 -1.14370129e+00 3 7.64751459e+00 2.91968127e+00 5.70555666e+00 | 7.64751459e+00 2.91968127e+00 5.70555666e+00 4 7.71926085e+00 -7.19283835e+00 -1.18149255e+00 | 7.71926085e+00 -7.19283835e+00 -1.18149255e+00 5 -1.22756617e+01 5.92503784e+00 -3.38036283e+00 | -1.22756617e+01 5.92503784e+00 -3.38036283e+00 6 -3.09111379e+00 -1.65188076e+00 -1.14370129e+00 | -3.09111379e+00 -1.65188076e+00 -1.14370129e+00 7 7.64751459e+00 2.91968127e+00 5.70555666e+00 | 7.64751459e+00 2.91968127e+00 5.70555666e+00 8 7.71926085e+00 -7.19283835e+00 -1.18149255e+00 | 7.71926085e+00 -7.19283835e+00 -1.18149255e+00 9 -1.22756617e+01 5.92503784e+00 -3.38036283e+00 | -1.22756617e+01 5.92503784e+00 -3.38036283e+00 10 -3.09111379e+00 -1.65188076e+00 -1.14370129e+00 | -3.09111379e+00 -1.65188076e+00 -1.14370129e+00 11 7.64751459e+00 2.91968127e+00 5.70555666e+00 | 7.64751459e+00 2.91968127e+00 5.70555666e+00 12 7.71926085e+00 -7.19283835e+00 -1.18149255e+00 | 7.71926085e+00 -7.19283835e+00 -1.18149255e+00 13 -1.22756617e+01 5.92503784e+00 -3.38036283e+00 | -1.22756617e+01 5.92503784e+00 -3.38036283e+00 14 -3.09111379e+00 -1.65188076e+00 -1.14370129e+00 | -3.09111379e+00 -1.65188076e+00 -1.14370129e+00 15 7.64751459e+00 2.91968127e+00 5.70555666e+00 | 7.64751459e+00 2.91968127e+00 5.70555666e+00 16 7.71926085e+00 -7.19283835e+00 -1.18149255e+00 | 7.71926085e+00 -7.19283835e+00 -1.18149255e+00 17 -1.22756617e+01 5.92503784e+00 -3.38036283e+00 | -1.22756617e+01 5.92503784e+00 -3.38036283e+00 18 -3.09111379e+00 -1.65188076e+00 -1.14370129e+00 | -3.09111379e+00 -1.65188076e+00 -1.14370129e+00 19 7.64751459e+00 2.91968127e+00 5.70555666e+00 | 7.64751459e+00 2.91968127e+00 5.70555666e+00 20 7.71926085e+00 -7.19283835e+00 -1.18149255e+00 | 7.71926085e+00 -7.19283835e+00 -1.18149255e+00 21 -1.22756617e+01 5.92503784e+00 -3.38036283e+00 | -1.22756617e+01 5.92503784e+00 -3.38036283e+00 22 -3.09111379e+00 -1.65188076e+00 -1.14370129e+00 | -3.09111379e+00 -1.65188076e+00 -1.14370129e+00 23 7.64751459e+00 2.91968127e+00 5.70555666e+00 | 7.64751459e+00 2.91968127e+00 5.70555666e+00 24 7.71926085e+00 -7.19283835e+00 -1.18149255e+00 | 7.71926085e+00 -7.19283835e+00 -1.18149255e+00 25 -1.22756617e+01 5.92503784e+00 -3.38036283e+00 | -1.22756617e+01 5.92503784e+00 -3.38036283e+00 26 -3.09111379e+00 -1.65188076e+00 -1.14370129e+00 | -3.09111379e+00 -1.65188076e+00 -1.14370129e+00 27 7.64751459e+00 2.91968127e+00 5.70555666e+00 | 7.64751459e+00 2.91968127e+00 5.70555666e+00 28 7.71926085e+00 -7.19283835e+00 -1.18149255e+00 | 7.71926085e+00 -7.19283835e+00 -1.18149255e+00 29 -1.22756617e+01 5.92503784e+00 -3.38036283e+00 | -1.22756617e+01 5.92503784e+00 -3.38036283e+00 30 -3.09111379e+00 -1.65188076e+00 -1.14370129e+00 | -3.09111379e+00 -1.65188076e+00 -1.14370129e+00 31 7.64751459e+00 2.91968127e+00 5.70555666e+00 | 7.64751459e+00 2.91968127e+00 5.70555666e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TTF (Configuration in file "config-Cr-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)) = 2.8993815239382847 2^p V(r_1,...,r_N) = 2.8993815239382723 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 1.09132206e+01 1.01551511e+01 -1.36710281e+01 | 1.09132206e+01 1.01551511e+01 -1.36710281e+01 1 -1.33810346e+01 -6.74134585e+00 -1.43141197e+01 | -1.33810346e+01 -6.74134585e+00 -1.43141197e+01 2 -7.69601047e+00 -2.98292612e+00 1.21666725e+01 | -7.69601047e+00 -2.98292612e+00 1.21666725e+01 3 1.01638245e+01 -4.30879166e-01 1.58184754e+01 | 1.01638245e+01 -4.30879166e-01 1.58184754e+01 4 1.09132206e+01 1.01551511e+01 -1.36710281e+01 | 1.09132206e+01 1.01551511e+01 -1.36710281e+01 5 -1.33810346e+01 -6.74134585e+00 -1.43141197e+01 | -1.33810346e+01 -6.74134585e+00 -1.43141197e+01 6 -7.69601047e+00 -2.98292612e+00 1.21666725e+01 | -7.69601047e+00 -2.98292612e+00 1.21666725e+01 7 1.01638245e+01 -4.30879166e-01 1.58184754e+01 | 1.01638245e+01 -4.30879166e-01 1.58184754e+01 8 1.09132206e+01 1.01551511e+01 -1.36710281e+01 | 1.09132206e+01 1.01551511e+01 -1.36710281e+01 9 -1.33810346e+01 -6.74134585e+00 -1.43141197e+01 | -1.33810346e+01 -6.74134585e+00 -1.43141197e+01 10 -7.69601047e+00 -2.98292612e+00 1.21666725e+01 | -7.69601047e+00 -2.98292612e+00 1.21666725e+01 11 1.01638245e+01 -4.30879166e-01 1.58184754e+01 | 1.01638245e+01 -4.30879166e-01 1.58184754e+01 12 1.09132206e+01 1.01551511e+01 -1.36710281e+01 | 1.09132206e+01 1.01551511e+01 -1.36710281e+01 13 -1.33810346e+01 -6.74134585e+00 -1.43141197e+01 | -1.33810346e+01 -6.74134585e+00 -1.43141197e+01 14 -7.69601047e+00 -2.98292612e+00 1.21666725e+01 | -7.69601047e+00 -2.98292612e+00 1.21666725e+01 15 1.01638245e+01 -4.30879166e-01 1.58184754e+01 | 1.01638245e+01 -4.30879166e-01 1.58184754e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TFT (Configuration in file "config-Cr-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)) = -0.7387101615819854 2^p V(r_1,...,r_N) = -0.738710161581986 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 6.30695762e+00 -1.33528295e+01 -5.32075714e+00 | 6.30695762e+00 -1.33528295e+01 -5.32075714e+00 1 -8.12132405e+00 1.27792741e+01 -1.73060777e+00 | -8.12132405e+00 1.27792741e+01 -1.73060777e+00 2 -7.39043979e+00 -1.44444176e+01 3.30111724e+00 | -7.39043979e+00 -1.44444176e+01 3.30111724e+00 3 9.20480622e+00 1.50179730e+01 3.75024767e+00 | 9.20480622e+00 1.50179730e+01 3.75024767e+00 4 6.30695762e+00 -1.33528295e+01 -5.32075714e+00 | 6.30695762e+00 -1.33528295e+01 -5.32075714e+00 5 -8.12132405e+00 1.27792741e+01 -1.73060777e+00 | -8.12132405e+00 1.27792741e+01 -1.73060777e+00 6 -7.39043979e+00 -1.44444176e+01 3.30111724e+00 | -7.39043979e+00 -1.44444176e+01 3.30111724e+00 7 9.20480622e+00 1.50179730e+01 3.75024767e+00 | 9.20480622e+00 1.50179730e+01 3.75024767e+00 8 6.30695762e+00 -1.33528295e+01 -5.32075714e+00 | 6.30695762e+00 -1.33528295e+01 -5.32075714e+00 9 -8.12132405e+00 1.27792741e+01 -1.73060777e+00 | -8.12132405e+00 1.27792741e+01 -1.73060777e+00 10 -7.39043979e+00 -1.44444176e+01 3.30111724e+00 | -7.39043979e+00 -1.44444176e+01 3.30111724e+00 11 9.20480622e+00 1.50179730e+01 3.75024767e+00 | 9.20480622e+00 1.50179730e+01 3.75024767e+00 12 6.30695762e+00 -1.33528295e+01 -5.32075714e+00 | 6.30695762e+00 -1.33528295e+01 -5.32075714e+00 13 -8.12132405e+00 1.27792741e+01 -1.73060777e+00 | -8.12132405e+00 1.27792741e+01 -1.73060777e+00 14 -7.39043979e+00 -1.44444176e+01 3.30111724e+00 | -7.39043979e+00 -1.44444176e+01 3.30111724e+00 15 9.20480622e+00 1.50179730e+01 3.75024767e+00 | 9.20480622e+00 1.50179730e+01 3.75024767e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TFF (Configuration in file "config-Cr-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.800283063288717 2^p V(r_1,...,r_N) = -4.800283063288721 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 3.68047960e+00 -9.43550777e+00 -7.65447862e+00 | 3.68047960e+00 -9.43550777e+00 -7.65447862e+00 1 -4.63384191e+00 8.40152301e+00 -7.88701921e+00 | -4.63384191e+00 8.40152301e+00 -7.88701921e+00 2 -4.02536856e+00 -8.14665168e+00 7.80228821e+00 | -4.02536856e+00 -8.14665168e+00 7.80228821e+00 3 4.97873087e+00 9.18063643e+00 7.73920963e+00 | 4.97873087e+00 9.18063643e+00 7.73920963e+00 4 3.68047960e+00 -9.43550777e+00 -7.65447862e+00 | 3.68047960e+00 -9.43550777e+00 -7.65447862e+00 5 -4.63384191e+00 8.40152301e+00 -7.88701921e+00 | -4.63384191e+00 8.40152301e+00 -7.88701921e+00 6 -4.02536856e+00 -8.14665168e+00 7.80228821e+00 | -4.02536856e+00 -8.14665168e+00 7.80228821e+00 7 4.97873087e+00 9.18063643e+00 7.73920963e+00 | 4.97873087e+00 9.18063643e+00 7.73920963e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FTT (Configuration in file "config-Cr-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)) = -3.017918437585281 2^p V(r_1,...,r_N) = -3.0179184375852905 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 -1.08733883e+01 -1.41074275e+00 -1.80384794e+00 | -1.08733883e+01 -1.41074275e+00 -1.80384794e+00 1 1.18395648e+01 -6.12234369e+00 3.58259126e+00 | 1.18395648e+01 -6.12234369e+00 3.58259126e+00 2 1.15153286e+01 7.42175253e+00 -6.46282522e+00 | 1.15153286e+01 7.42175253e+00 -6.46282522e+00 3 -1.24815052e+01 1.11333907e-01 4.68408190e+00 | -1.24815052e+01 1.11333907e-01 4.68408190e+00 4 -1.08733883e+01 -1.41074275e+00 -1.80384794e+00 | -1.08733883e+01 -1.41074275e+00 -1.80384794e+00 5 1.18395648e+01 -6.12234369e+00 3.58259126e+00 | 1.18395648e+01 -6.12234369e+00 3.58259126e+00 6 1.15153286e+01 7.42175253e+00 -6.46282522e+00 | 1.15153286e+01 7.42175253e+00 -6.46282522e+00 7 -1.24815052e+01 1.11333907e-01 4.68408190e+00 | -1.24815052e+01 1.11333907e-01 4.68408190e+00 8 -1.08733883e+01 -1.41074275e+00 -1.80384794e+00 | -1.08733883e+01 -1.41074275e+00 -1.80384794e+00 9 1.18395648e+01 -6.12234369e+00 3.58259126e+00 | 1.18395648e+01 -6.12234369e+00 3.58259126e+00 10 1.15153286e+01 7.42175253e+00 -6.46282522e+00 | 1.15153286e+01 7.42175253e+00 -6.46282522e+00 11 -1.24815052e+01 1.11333907e-01 4.68408190e+00 | -1.24815052e+01 1.11333907e-01 4.68408190e+00 12 -1.08733883e+01 -1.41074275e+00 -1.80384794e+00 | -1.08733883e+01 -1.41074275e+00 -1.80384794e+00 13 1.18395648e+01 -6.12234369e+00 3.58259126e+00 | 1.18395648e+01 -6.12234369e+00 3.58259126e+00 14 1.15153286e+01 7.42175253e+00 -6.46282522e+00 | 1.15153286e+01 7.42175253e+00 -6.46282522e+00 15 -1.24815052e+01 1.11333907e-01 4.68408190e+00 | -1.24815052e+01 1.11333907e-01 4.68408190e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FTF (Configuration in file "config-Cr-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)) = 0.7052725578434071 2^p V(r_1,...,r_N) = 0.7052725578434241 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 -1.35946704e+01 -1.11807631e+00 -1.14411514e+01 | -1.35946704e+01 -1.11807631e+00 -1.14411514e+01 1 9.45529891e+00 4.95269502e+00 -1.05542266e+01 | 9.45529891e+00 4.95269502e+00 -1.05542266e+01 2 1.30476956e+01 -1.78798590e+00 1.29947983e+01 | 1.30476956e+01 -1.78798590e+00 1.29947983e+01 3 -8.90832412e+00 -2.04663281e+00 9.00057975e+00 | -8.90832412e+00 -2.04663281e+00 9.00057975e+00 4 -1.35946704e+01 -1.11807631e+00 -1.14411514e+01 | -1.35946704e+01 -1.11807631e+00 -1.14411514e+01 5 9.45529891e+00 4.95269502e+00 -1.05542266e+01 | 9.45529891e+00 4.95269502e+00 -1.05542266e+01 6 1.30476956e+01 -1.78798590e+00 1.29947983e+01 | 1.30476956e+01 -1.78798590e+00 1.29947983e+01 7 -8.90832412e+00 -2.04663281e+00 9.00057975e+00 | -8.90832412e+00 -2.04663281e+00 9.00057975e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FFT (Configuration in file "config-Cr-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)) = 8.983973680886281 2^p V(r_1,...,r_N) = 8.983973680886297 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 -1.22741199e+01 -1.23881703e+01 2.13571952e+00 | -1.22741199e+01 -1.23881703e+01 2.13571952e+00 1 1.25984833e+01 1.38287022e+01 -6.67677174e+00 | 1.25984833e+01 1.38287022e+01 -6.67677174e+00 2 1.73644767e+01 -1.72015546e+01 2.59212815e+00 | 1.73644767e+01 -1.72015546e+01 2.59212815e+00 3 -1.76888401e+01 1.57610227e+01 1.94892406e+00 | -1.76888401e+01 1.57610227e+01 1.94892406e+00 4 -1.22741199e+01 -1.23881703e+01 2.13571952e+00 | -1.22741199e+01 -1.23881703e+01 2.13571952e+00 5 1.25984833e+01 1.38287022e+01 -6.67677174e+00 | 1.25984833e+01 1.38287022e+01 -6.67677174e+00 6 1.73644767e+01 -1.72015546e+01 2.59212815e+00 | 1.73644767e+01 -1.72015546e+01 2.59212815e+00 7 -1.76888401e+01 1.57610227e+01 1.94892406e+00 | -1.76888401e+01 1.57610227e+01 1.94892406e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTT (Configuration in file "config-Fe-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 13.995087780949254 2^p V(r_1,...,r_N) = 13.995087780948955 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 -3.09913540e+01 -1.49642565e+01 -1.79675274e+01 | -3.09913540e+01 -1.49642565e+01 -1.79675274e+01 1 1.44569120e+01 2.76757065e+01 -1.41079931e+01 | 1.44569120e+01 2.76757065e+01 -1.41079931e+01 2 1.96208144e+01 -1.70271974e+01 3.28483320e+01 | 1.96208144e+01 -1.70271974e+01 3.28483320e+01 3 -3.08637244e+00 4.31574743e+00 -7.72811482e-01 | -3.08637244e+00 4.31574743e+00 -7.72811482e-01 4 -3.09913540e+01 -1.49642565e+01 -1.79675274e+01 | -3.09913540e+01 -1.49642565e+01 -1.79675274e+01 5 1.44569120e+01 2.76757065e+01 -1.41079931e+01 | 1.44569120e+01 2.76757065e+01 -1.41079931e+01 6 1.96208144e+01 -1.70271974e+01 3.28483320e+01 | 1.96208144e+01 -1.70271974e+01 3.28483320e+01 7 -3.08637244e+00 4.31574743e+00 -7.72811482e-01 | -3.08637244e+00 4.31574743e+00 -7.72811482e-01 8 -3.09913540e+01 -1.49642565e+01 -1.79675274e+01 | -3.09913540e+01 -1.49642565e+01 -1.79675274e+01 9 1.44569120e+01 2.76757065e+01 -1.41079931e+01 | 1.44569120e+01 2.76757065e+01 -1.41079931e+01 10 1.96208144e+01 -1.70271974e+01 3.28483320e+01 | 1.96208144e+01 -1.70271974e+01 3.28483320e+01 11 -3.08637244e+00 4.31574743e+00 -7.72811482e-01 | -3.08637244e+00 4.31574743e+00 -7.72811482e-01 12 -3.09913540e+01 -1.49642565e+01 -1.79675274e+01 | -3.09913540e+01 -1.49642565e+01 -1.79675274e+01 13 1.44569120e+01 2.76757065e+01 -1.41079931e+01 | 1.44569120e+01 2.76757065e+01 -1.41079931e+01 14 1.96208144e+01 -1.70271974e+01 3.28483320e+01 | 1.96208144e+01 -1.70271974e+01 3.28483320e+01 15 -3.08637244e+00 4.31574743e+00 -7.72811482e-01 | -3.08637244e+00 4.31574743e+00 -7.72811482e-01 16 -3.09913540e+01 -1.49642565e+01 -1.79675274e+01 | -3.09913540e+01 -1.49642565e+01 -1.79675274e+01 17 1.44569120e+01 2.76757065e+01 -1.41079931e+01 | 1.44569120e+01 2.76757065e+01 -1.41079931e+01 18 1.96208144e+01 -1.70271974e+01 3.28483320e+01 | 1.96208144e+01 -1.70271974e+01 3.28483320e+01 19 -3.08637244e+00 4.31574743e+00 -7.72811482e-01 | -3.08637244e+00 4.31574743e+00 -7.72811482e-01 20 -3.09913540e+01 -1.49642565e+01 -1.79675274e+01 | -3.09913540e+01 -1.49642565e+01 -1.79675274e+01 21 1.44569120e+01 2.76757065e+01 -1.41079931e+01 | 1.44569120e+01 2.76757065e+01 -1.41079931e+01 22 1.96208144e+01 -1.70271974e+01 3.28483320e+01 | 1.96208144e+01 -1.70271974e+01 3.28483320e+01 23 -3.08637244e+00 4.31574743e+00 -7.72811482e-01 | -3.08637244e+00 4.31574743e+00 -7.72811482e-01 24 -3.09913540e+01 -1.49642565e+01 -1.79675274e+01 | -3.09913540e+01 -1.49642565e+01 -1.79675274e+01 25 1.44569120e+01 2.76757065e+01 -1.41079931e+01 | 1.44569120e+01 2.76757065e+01 -1.41079931e+01 26 1.96208144e+01 -1.70271974e+01 3.28483320e+01 | 1.96208144e+01 -1.70271974e+01 3.28483320e+01 27 -3.08637244e+00 4.31574743e+00 -7.72811482e-01 | -3.08637244e+00 4.31574743e+00 -7.72811482e-01 28 -3.09913540e+01 -1.49642565e+01 -1.79675274e+01 | -3.09913540e+01 -1.49642565e+01 -1.79675274e+01 29 1.44569120e+01 2.76757065e+01 -1.41079931e+01 | 1.44569120e+01 2.76757065e+01 -1.41079931e+01 30 1.96208144e+01 -1.70271974e+01 3.28483320e+01 | 1.96208144e+01 -1.70271974e+01 3.28483320e+01 31 -3.08637244e+00 4.31574743e+00 -7.72811482e-01 | -3.08637244e+00 4.31574743e+00 -7.72811482e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTF (Configuration in file "config-Fe-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 65.24835870604512 2^p V(r_1,...,r_N) = 65.248358706045 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 -1.80768546e+01 3.22080879e+01 -1.48754691e+01 | -1.80768546e+01 3.22080879e+01 -1.48754691e+01 1 1.74008554e+01 -3.27647663e+01 -1.95235067e+01 | 1.74008554e+01 -3.27647663e+01 -1.95235067e+01 2 -4.37640825e+01 5.83537632e+01 2.34539413e+01 | -4.37640825e+01 5.83537632e+01 2.34539413e+01 3 4.44400817e+01 -5.77970848e+01 1.09450345e+01 | 4.44400817e+01 -5.77970848e+01 1.09450345e+01 4 -1.80768546e+01 3.22080879e+01 -1.48754691e+01 | -1.80768546e+01 3.22080879e+01 -1.48754691e+01 5 1.74008554e+01 -3.27647663e+01 -1.95235067e+01 | 1.74008554e+01 -3.27647663e+01 -1.95235067e+01 6 -4.37640825e+01 5.83537632e+01 2.34539413e+01 | -4.37640825e+01 5.83537632e+01 2.34539413e+01 7 4.44400817e+01 -5.77970848e+01 1.09450345e+01 | 4.44400817e+01 -5.77970848e+01 1.09450345e+01 8 -1.80768546e+01 3.22080879e+01 -1.48754691e+01 | -1.80768546e+01 3.22080879e+01 -1.48754691e+01 9 1.74008554e+01 -3.27647663e+01 -1.95235067e+01 | 1.74008554e+01 -3.27647663e+01 -1.95235067e+01 10 -4.37640825e+01 5.83537632e+01 2.34539413e+01 | -4.37640825e+01 5.83537632e+01 2.34539413e+01 11 4.44400817e+01 -5.77970848e+01 1.09450345e+01 | 4.44400817e+01 -5.77970848e+01 1.09450345e+01 12 -1.80768546e+01 3.22080879e+01 -1.48754691e+01 | -1.80768546e+01 3.22080879e+01 -1.48754691e+01 13 1.74008554e+01 -3.27647663e+01 -1.95235067e+01 | 1.74008554e+01 -3.27647663e+01 -1.95235067e+01 14 -4.37640825e+01 5.83537632e+01 2.34539413e+01 | -4.37640825e+01 5.83537632e+01 2.34539413e+01 15 4.44400817e+01 -5.77970848e+01 1.09450345e+01 | 4.44400817e+01 -5.77970848e+01 1.09450345e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFT (Configuration in file "config-Fe-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 19.505370259803936 2^p V(r_1,...,r_N) = 19.505370259803875 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 2.15449940e+01 -2.12216714e+01 2.72164823e+01 | 2.15449940e+01 -2.12216714e+01 2.72164823e+01 1 4.76679961e+00 1.68102481e+01 1.85229745e+01 | 4.76679961e+00 1.68102481e+01 1.85229745e+01 2 -1.78410729e+01 -1.38182128e+01 -2.34682935e+01 | -1.78410729e+01 -1.38182128e+01 -2.34682935e+01 3 -8.47072068e+00 1.82296360e+01 -2.22711633e+01 | -8.47072068e+00 1.82296360e+01 -2.22711633e+01 4 2.15449940e+01 -2.12216714e+01 2.72164823e+01 | 2.15449940e+01 -2.12216714e+01 2.72164823e+01 5 4.76679961e+00 1.68102481e+01 1.85229745e+01 | 4.76679961e+00 1.68102481e+01 1.85229745e+01 6 -1.78410729e+01 -1.38182128e+01 -2.34682935e+01 | -1.78410729e+01 -1.38182128e+01 -2.34682935e+01 7 -8.47072068e+00 1.82296360e+01 -2.22711633e+01 | -8.47072068e+00 1.82296360e+01 -2.22711633e+01 8 2.15449940e+01 -2.12216714e+01 2.72164823e+01 | 2.15449940e+01 -2.12216714e+01 2.72164823e+01 9 4.76679961e+00 1.68102481e+01 1.85229745e+01 | 4.76679961e+00 1.68102481e+01 1.85229745e+01 10 -1.78410729e+01 -1.38182128e+01 -2.34682935e+01 | -1.78410729e+01 -1.38182128e+01 -2.34682935e+01 11 -8.47072068e+00 1.82296360e+01 -2.22711633e+01 | -8.47072068e+00 1.82296360e+01 -2.22711633e+01 12 2.15449940e+01 -2.12216714e+01 2.72164823e+01 | 2.15449940e+01 -2.12216714e+01 2.72164823e+01 13 4.76679961e+00 1.68102481e+01 1.85229745e+01 | 4.76679961e+00 1.68102481e+01 1.85229745e+01 14 -1.78410729e+01 -1.38182128e+01 -2.34682935e+01 | -1.78410729e+01 -1.38182128e+01 -2.34682935e+01 15 -8.47072068e+00 1.82296360e+01 -2.22711633e+01 | -8.47072068e+00 1.82296360e+01 -2.22711633e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFF (Configuration in file "config-Fe-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -8.080324851382139 2^p V(r_1,...,r_N) = -8.080324851382137 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 4.02479898e+00 -1.05984654e+01 -1.57460419e+01 | 4.02479898e+00 -1.05984654e+01 -1.57460419e+01 1 1.22573520e+00 4.82499744e+00 -6.44983058e+00 | 1.22573520e+00 4.82499744e+00 -6.44983058e+00 2 -6.92081016e+00 -7.60712529e+00 9.64730082e+00 | -6.92081016e+00 -7.60712529e+00 9.64730082e+00 3 1.67027598e+00 1.33805932e+01 1.25485717e+01 | 1.67027598e+00 1.33805932e+01 1.25485717e+01 4 4.02479898e+00 -1.05984654e+01 -1.57460419e+01 | 4.02479898e+00 -1.05984654e+01 -1.57460419e+01 5 1.22573520e+00 4.82499744e+00 -6.44983058e+00 | 1.22573520e+00 4.82499744e+00 -6.44983058e+00 6 -6.92081016e+00 -7.60712529e+00 9.64730082e+00 | -6.92081016e+00 -7.60712529e+00 9.64730082e+00 7 1.67027598e+00 1.33805932e+01 1.25485717e+01 | 1.67027598e+00 1.33805932e+01 1.25485717e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTT (Configuration in file "config-Fe-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -11.359066032090995 2^p V(r_1,...,r_N) = -11.359066032091008 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 -1.62180821e+01 1.23496754e+01 -1.79589553e+01 | -1.62180821e+01 1.23496754e+01 -1.79589553e+01 1 1.04594796e+01 -7.35423670e+00 -3.95462903e+00 | 1.04594796e+01 -7.35423670e+00 -3.95462903e+00 2 1.35950052e+01 6.64954914e+00 9.49826242e+00 | 1.35950052e+01 6.64954914e+00 9.49826242e+00 3 -7.83640262e+00 -1.16449878e+01 1.24153220e+01 | -7.83640262e+00 -1.16449878e+01 1.24153220e+01 4 -1.62180821e+01 1.23496754e+01 -1.79589553e+01 | -1.62180821e+01 1.23496754e+01 -1.79589553e+01 5 1.04594796e+01 -7.35423670e+00 -3.95462903e+00 | 1.04594796e+01 -7.35423670e+00 -3.95462903e+00 6 1.35950052e+01 6.64954914e+00 9.49826242e+00 | 1.35950052e+01 6.64954914e+00 9.49826242e+00 7 -7.83640262e+00 -1.16449878e+01 1.24153220e+01 | -7.83640262e+00 -1.16449878e+01 1.24153220e+01 8 -1.62180821e+01 1.23496754e+01 -1.79589553e+01 | -1.62180821e+01 1.23496754e+01 -1.79589553e+01 9 1.04594796e+01 -7.35423670e+00 -3.95462903e+00 | 1.04594796e+01 -7.35423670e+00 -3.95462903e+00 10 1.35950052e+01 6.64954914e+00 9.49826242e+00 | 1.35950052e+01 6.64954914e+00 9.49826242e+00 11 -7.83640262e+00 -1.16449878e+01 1.24153220e+01 | -7.83640262e+00 -1.16449878e+01 1.24153220e+01 12 -1.62180821e+01 1.23496754e+01 -1.79589553e+01 | -1.62180821e+01 1.23496754e+01 -1.79589553e+01 13 1.04594796e+01 -7.35423670e+00 -3.95462903e+00 | 1.04594796e+01 -7.35423670e+00 -3.95462903e+00 14 1.35950052e+01 6.64954914e+00 9.49826242e+00 | 1.35950052e+01 6.64954914e+00 9.49826242e+00 15 -7.83640262e+00 -1.16449878e+01 1.24153220e+01 | -7.83640262e+00 -1.16449878e+01 1.24153220e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTF (Configuration in file "config-Fe-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3.062289781754523 2^p V(r_1,...,r_N) = 3.0622897817545343 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 -1.19360011e+01 8.72739021e+00 -1.89174538e+01 | -1.19360011e+01 8.72739021e+00 -1.89174538e+01 1 1.39114987e+01 5.14893782e+00 -1.72952943e+01 | 1.39114987e+01 5.14893782e+00 -1.72952943e+01 2 1.17121780e+01 -5.31918143e+00 1.78851677e+01 | 1.17121780e+01 -5.31918143e+00 1.78851677e+01 3 -1.36876757e+01 -8.55714661e+00 1.83275803e+01 | -1.36876757e+01 -8.55714661e+00 1.83275803e+01 4 -1.19360011e+01 8.72739021e+00 -1.89174538e+01 | -1.19360011e+01 8.72739021e+00 -1.89174538e+01 5 1.39114987e+01 5.14893782e+00 -1.72952943e+01 | 1.39114987e+01 5.14893782e+00 -1.72952943e+01 6 1.17121780e+01 -5.31918143e+00 1.78851677e+01 | 1.17121780e+01 -5.31918143e+00 1.78851677e+01 7 -1.36876757e+01 -8.55714661e+00 1.83275803e+01 | -1.36876757e+01 -8.55714661e+00 1.83275803e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FFT (Configuration in file "config-Fe-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -9.05849346599482 2^p V(r_1,...,r_N) = -9.05849346599482 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 -9.18934657e+00 -1.13714272e+01 2.57659547e+00 | -9.18934657e+00 -1.13714272e+01 2.57659547e+00 1 1.44041872e+01 9.35925003e+00 5.69930017e+00 | 1.44041872e+01 9.35925003e+00 5.69930017e+00 2 4.55570684e+00 -4.08818939e+00 -3.07829034e+00 | 4.55570684e+00 -4.08818939e+00 -3.07829034e+00 3 -9.77054748e+00 6.10036652e+00 -5.19760530e+00 | -9.77054748e+00 6.10036652e+00 -5.19760530e+00 4 -9.18934657e+00 -1.13714272e+01 2.57659547e+00 | -9.18934657e+00 -1.13714272e+01 2.57659547e+00 5 1.44041872e+01 9.35925003e+00 5.69930017e+00 | 1.44041872e+01 9.35925003e+00 5.69930017e+00 6 4.55570684e+00 -4.08818939e+00 -3.07829034e+00 | 4.55570684e+00 -4.08818939e+00 -3.07829034e+00 7 -9.77054748e+00 6.10036652e+00 -5.19760530e+00 | -9.77054748e+00 6.10036652e+00 -5.19760530e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe, PBC = TTT (Configuration in file "config-CrFe-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)) = 21.720820146818692 2^p V(r_1,...,r_N) = 21.720820146818703 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 -1.24361375e+01 -3.33009125e+00 1.58595972e+01 | -1.24361375e+01 -3.33009125e+00 1.58595972e+01 1 5.93971660e+00 -1.82797322e+01 -8.75672828e+00 | 5.93971660e+00 -1.82797322e+01 -8.75672828e+00 2 1.03567608e+01 9.43860574e+00 2.80321362e+00 | 1.03567608e+01 9.43860574e+00 2.80321362e+00 3 -3.86033997e+00 1.21712177e+01 -9.90608256e+00 | -3.86033997e+00 1.21712177e+01 -9.90608256e+00 4 -1.24361375e+01 -3.33009125e+00 1.58595972e+01 | -1.24361375e+01 -3.33009125e+00 1.58595972e+01 5 5.93971660e+00 -1.82797322e+01 -8.75672828e+00 | 5.93971660e+00 -1.82797322e+01 -8.75672828e+00 6 1.03567608e+01 9.43860574e+00 2.80321362e+00 | 1.03567608e+01 9.43860574e+00 2.80321362e+00 7 -3.86033997e+00 1.21712177e+01 -9.90608256e+00 | -3.86033997e+00 1.21712177e+01 -9.90608256e+00 8 -1.24361375e+01 -3.33009125e+00 1.58595972e+01 | -1.24361375e+01 -3.33009125e+00 1.58595972e+01 9 5.93971660e+00 -1.82797322e+01 -8.75672828e+00 | 5.93971660e+00 -1.82797322e+01 -8.75672828e+00 10 1.03567608e+01 9.43860574e+00 2.80321362e+00 | 1.03567608e+01 9.43860574e+00 2.80321362e+00 11 -3.86033997e+00 1.21712177e+01 -9.90608256e+00 | -3.86033997e+00 1.21712177e+01 -9.90608256e+00 12 -1.24361375e+01 -3.33009125e+00 1.58595972e+01 | -1.24361375e+01 -3.33009125e+00 1.58595972e+01 13 5.93971660e+00 -1.82797322e+01 -8.75672828e+00 | 5.93971660e+00 -1.82797322e+01 -8.75672828e+00 14 1.03567608e+01 9.43860574e+00 2.80321362e+00 | 1.03567608e+01 9.43860574e+00 2.80321362e+00 15 -3.86033997e+00 1.21712177e+01 -9.90608256e+00 | -3.86033997e+00 1.21712177e+01 -9.90608256e+00 16 -1.24361375e+01 -3.33009125e+00 1.58595972e+01 | -1.24361375e+01 -3.33009125e+00 1.58595972e+01 17 5.93971660e+00 -1.82797322e+01 -8.75672828e+00 | 5.93971660e+00 -1.82797322e+01 -8.75672828e+00 18 1.03567608e+01 9.43860574e+00 2.80321362e+00 | 1.03567608e+01 9.43860574e+00 2.80321362e+00 19 -3.86033997e+00 1.21712177e+01 -9.90608256e+00 | -3.86033997e+00 1.21712177e+01 -9.90608256e+00 20 -1.24361375e+01 -3.33009125e+00 1.58595972e+01 | -1.24361375e+01 -3.33009125e+00 1.58595972e+01 21 5.93971660e+00 -1.82797322e+01 -8.75672828e+00 | 5.93971660e+00 -1.82797322e+01 -8.75672828e+00 22 1.03567608e+01 9.43860574e+00 2.80321362e+00 | 1.03567608e+01 9.43860574e+00 2.80321362e+00 23 -3.86033997e+00 1.21712177e+01 -9.90608256e+00 | -3.86033997e+00 1.21712177e+01 -9.90608256e+00 24 -1.24361375e+01 -3.33009125e+00 1.58595972e+01 | -1.24361375e+01 -3.33009125e+00 1.58595972e+01 25 5.93971660e+00 -1.82797322e+01 -8.75672828e+00 | 5.93971660e+00 -1.82797322e+01 -8.75672828e+00 26 1.03567608e+01 9.43860574e+00 2.80321362e+00 | 1.03567608e+01 9.43860574e+00 2.80321362e+00 27 -3.86033997e+00 1.21712177e+01 -9.90608256e+00 | -3.86033997e+00 1.21712177e+01 -9.90608256e+00 28 -1.24361375e+01 -3.33009125e+00 1.58595972e+01 | -1.24361375e+01 -3.33009125e+00 1.58595972e+01 29 5.93971660e+00 -1.82797322e+01 -8.75672828e+00 | 5.93971660e+00 -1.82797322e+01 -8.75672828e+00 30 1.03567608e+01 9.43860574e+00 2.80321362e+00 | 1.03567608e+01 9.43860574e+00 2.80321362e+00 31 -3.86033997e+00 1.21712177e+01 -9.90608256e+00 | -3.86033997e+00 1.21712177e+01 -9.90608256e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe, PBC = TTF (Configuration in file "config-CrFe-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)) = 39.27619480097456 2^p V(r_1,...,r_N) = 39.276194800974565 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 -4.67702458e+01 -4.50006831e+01 -2.41386960e+01 | -4.67702458e+01 -4.50006831e+01 -2.41386960e+01 1 4.51632592e+01 2.43393838e+01 -2.52867669e+01 | 4.51632592e+01 2.43393838e+01 -2.52867669e+01 2 1.12602990e+01 1.20688681e+01 2.79128848e+01 | 1.12602990e+01 1.20688681e+01 2.79128848e+01 3 -9.65331246e+00 8.59243112e+00 2.15125781e+01 | -9.65331246e+00 8.59243112e+00 2.15125781e+01 4 -4.67702458e+01 -4.50006831e+01 -2.41386960e+01 | -4.67702458e+01 -4.50006831e+01 -2.41386960e+01 5 4.51632592e+01 2.43393838e+01 -2.52867669e+01 | 4.51632592e+01 2.43393838e+01 -2.52867669e+01 6 1.12602990e+01 1.20688681e+01 2.79128848e+01 | 1.12602990e+01 1.20688681e+01 2.79128848e+01 7 -9.65331246e+00 8.59243112e+00 2.15125781e+01 | -9.65331246e+00 8.59243112e+00 2.15125781e+01 8 -4.67702458e+01 -4.50006831e+01 -2.41386960e+01 | -4.67702458e+01 -4.50006831e+01 -2.41386960e+01 9 4.51632592e+01 2.43393838e+01 -2.52867669e+01 | 4.51632592e+01 2.43393838e+01 -2.52867669e+01 10 1.12602990e+01 1.20688681e+01 2.79128848e+01 | 1.12602990e+01 1.20688681e+01 2.79128848e+01 11 -9.65331246e+00 8.59243112e+00 2.15125781e+01 | -9.65331246e+00 8.59243112e+00 2.15125781e+01 12 -4.67702458e+01 -4.50006831e+01 -2.41386960e+01 | -4.67702458e+01 -4.50006831e+01 -2.41386960e+01 13 4.51632592e+01 2.43393838e+01 -2.52867669e+01 | 4.51632592e+01 2.43393838e+01 -2.52867669e+01 14 1.12602990e+01 1.20688681e+01 2.79128848e+01 | 1.12602990e+01 1.20688681e+01 2.79128848e+01 15 -9.65331246e+00 8.59243112e+00 2.15125781e+01 | -9.65331246e+00 8.59243112e+00 2.15125781e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe, PBC = TFT (Configuration in file "config-CrFe-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)) = 10.554314842094094 2^p V(r_1,...,r_N) = 10.554314842094115 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 -8.98928801e+00 -2.35978877e+01 -7.38875987e+00 | -8.98928801e+00 -2.35978877e+01 -7.38875987e+00 1 1.50142155e+01 2.42273141e+01 -1.54757207e+00 | 1.50142155e+01 2.42273141e+01 -1.54757207e+00 2 1.74475155e+01 -2.73858115e+01 1.02811179e+01 | 1.74475155e+01 -2.73858115e+01 1.02811179e+01 3 -2.34724430e+01 2.67563851e+01 -1.34478599e+00 | -2.34724430e+01 2.67563851e+01 -1.34478599e+00 4 -8.98928801e+00 -2.35978877e+01 -7.38875987e+00 | -8.98928801e+00 -2.35978877e+01 -7.38875987e+00 5 1.50142155e+01 2.42273141e+01 -1.54757207e+00 | 1.50142155e+01 2.42273141e+01 -1.54757207e+00 6 1.74475155e+01 -2.73858115e+01 1.02811179e+01 | 1.74475155e+01 -2.73858115e+01 1.02811179e+01 7 -2.34724430e+01 2.67563851e+01 -1.34478599e+00 | -2.34724430e+01 2.67563851e+01 -1.34478599e+00 8 -8.98928801e+00 -2.35978877e+01 -7.38875987e+00 | -8.98928801e+00 -2.35978877e+01 -7.38875987e+00 9 1.50142155e+01 2.42273141e+01 -1.54757207e+00 | 1.50142155e+01 2.42273141e+01 -1.54757207e+00 10 1.74475155e+01 -2.73858115e+01 1.02811179e+01 | 1.74475155e+01 -2.73858115e+01 1.02811179e+01 11 -2.34724430e+01 2.67563851e+01 -1.34478599e+00 | -2.34724430e+01 2.67563851e+01 -1.34478599e+00 12 -8.98928801e+00 -2.35978877e+01 -7.38875987e+00 | -8.98928801e+00 -2.35978877e+01 -7.38875987e+00 13 1.50142155e+01 2.42273141e+01 -1.54757207e+00 | 1.50142155e+01 2.42273141e+01 -1.54757207e+00 14 1.74475155e+01 -2.73858115e+01 1.02811179e+01 | 1.74475155e+01 -2.73858115e+01 1.02811179e+01 15 -2.34724430e+01 2.67563851e+01 -1.34478599e+00 | -2.34724430e+01 2.67563851e+01 -1.34478599e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe, PBC = TFF (Configuration in file "config-CrFe-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -11.624548715760742 2^p V(r_1,...,r_N) = -11.624548715760747 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 3.15040747e+00 -1.29025024e+01 -5.74559968e+00 | 3.15040747e+00 -1.29025024e+01 -5.74559968e+00 1 -7.34269791e+00 1.19127146e+01 -4.74103919e+00 | -7.34269791e+00 1.19127146e+01 -4.74103919e+00 2 1.49400939e+01 -1.76876208e+01 6.69817730e+00 | 1.49400939e+01 -1.76876208e+01 6.69817730e+00 3 -1.07478034e+01 1.86774086e+01 3.78846157e+00 | -1.07478034e+01 1.86774086e+01 3.78846157e+00 4 3.15040747e+00 -1.29025024e+01 -5.74559968e+00 | 3.15040747e+00 -1.29025024e+01 -5.74559968e+00 5 -7.34269791e+00 1.19127146e+01 -4.74103919e+00 | -7.34269791e+00 1.19127146e+01 -4.74103919e+00 6 1.49400939e+01 -1.76876208e+01 6.69817730e+00 | 1.49400939e+01 -1.76876208e+01 6.69817730e+00 7 -1.07478034e+01 1.86774086e+01 3.78846157e+00 | -1.07478034e+01 1.86774086e+01 3.78846157e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe, PBC = FTT (Configuration in file "config-CrFe-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9.559226190703978 2^p V(r_1,...,r_N) = 9.559226190704134 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 -3.58145670e+01 2.36053877e+01 -7.38330952e+00 | -3.58145670e+01 2.36053877e+01 -7.38330952e+00 1 5.85731268e+01 -1.67775557e+01 -1.77143004e+01 | 5.85731268e+01 -1.67775557e+01 -1.77143004e+01 2 1.38674917e+01 -4.20803662e+00 4.07643924e+00 | 1.38674917e+01 -4.20803662e+00 4.07643924e+00 3 -3.66260515e+01 -2.61979543e+00 2.10211706e+01 | -3.66260515e+01 -2.61979543e+00 2.10211706e+01 4 -3.58145670e+01 2.36053877e+01 -7.38330952e+00 | -3.58145670e+01 2.36053877e+01 -7.38330952e+00 5 5.85731268e+01 -1.67775557e+01 -1.77143004e+01 | 5.85731268e+01 -1.67775557e+01 -1.77143004e+01 6 1.38674917e+01 -4.20803662e+00 4.07643924e+00 | 1.38674917e+01 -4.20803662e+00 4.07643924e+00 7 -3.66260515e+01 -2.61979543e+00 2.10211706e+01 | -3.66260515e+01 -2.61979543e+00 2.10211706e+01 8 -3.58145670e+01 2.36053877e+01 -7.38330952e+00 | -3.58145670e+01 2.36053877e+01 -7.38330952e+00 9 5.85731268e+01 -1.67775557e+01 -1.77143004e+01 | 5.85731268e+01 -1.67775557e+01 -1.77143004e+01 10 1.38674917e+01 -4.20803662e+00 4.07643924e+00 | 1.38674917e+01 -4.20803662e+00 4.07643924e+00 11 -3.66260515e+01 -2.61979543e+00 2.10211706e+01 | -3.66260515e+01 -2.61979543e+00 2.10211706e+01 12 -3.58145670e+01 2.36053877e+01 -7.38330952e+00 | -3.58145670e+01 2.36053877e+01 -7.38330952e+00 13 5.85731268e+01 -1.67775557e+01 -1.77143004e+01 | 5.85731268e+01 -1.67775557e+01 -1.77143004e+01 14 1.38674917e+01 -4.20803662e+00 4.07643924e+00 | 1.38674917e+01 -4.20803662e+00 4.07643924e+00 15 -3.66260515e+01 -2.61979543e+00 2.10211706e+01 | -3.66260515e+01 -2.61979543e+00 2.10211706e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe, PBC = FTF (Configuration in file "config-CrFe-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)) = 11.684299446655455 2^p V(r_1,...,r_N) = 11.684299446655434 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 -1.39345961e+01 -3.09328947e+01 -3.43042053e+01 | -1.39345961e+01 -3.09328947e+01 -3.43042053e+01 1 3.16871603e+01 4.07520388e+00 -3.08502033e+01 | 3.16871603e+01 4.07520388e+00 -3.08502033e+01 2 1.17822997e+01 -4.57180032e+00 1.02388452e+01 | 1.17822997e+01 -4.57180032e+00 1.02388452e+01 3 -2.95348639e+01 3.14294911e+01 5.49155634e+01 | -2.95348639e+01 3.14294911e+01 5.49155634e+01 4 -1.39345961e+01 -3.09328947e+01 -3.43042053e+01 | -1.39345961e+01 -3.09328947e+01 -3.43042053e+01 5 3.16871603e+01 4.07520388e+00 -3.08502033e+01 | 3.16871603e+01 4.07520388e+00 -3.08502033e+01 6 1.17822997e+01 -4.57180032e+00 1.02388452e+01 | 1.17822997e+01 -4.57180032e+00 1.02388452e+01 7 -2.95348639e+01 3.14294911e+01 5.49155634e+01 | -2.95348639e+01 3.14294911e+01 5.49155634e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe, PBC = FFT (Configuration in file "config-CrFe-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)) = 29.271729608062728 2^p V(r_1,...,r_N) = 29.271729608062696 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 -3.42928572e+01 -2.07221432e+01 -1.88532198e+01 | -3.42928572e+01 -2.07221432e+01 -1.88532198e+01 1 4.86669433e+01 3.77104748e+01 -4.01194857e+01 | 4.86669433e+01 3.77104748e+01 -4.01194857e+01 2 5.00112977e+01 -3.62829588e+01 1.13185337e+01 | 5.00112977e+01 -3.62829588e+01 1.13185337e+01 3 -6.43853838e+01 1.92946272e+01 4.76541718e+01 | -6.43853838e+01 1.92946272e+01 4.76541718e+01 4 -3.42928572e+01 -2.07221432e+01 -1.88532198e+01 | -3.42928572e+01 -2.07221432e+01 -1.88532198e+01 5 4.86669433e+01 3.77104748e+01 -4.01194857e+01 | 4.86669433e+01 3.77104748e+01 -4.01194857e+01 6 5.00112977e+01 -3.62829588e+01 1.13185337e+01 | 5.00112977e+01 -3.62829588e+01 1.13185337e+01 7 -6.43853838e+01 1.92946272e+01 4.76541718e+01 | -6.43853838e+01 1.92946272e+01 4.76541718e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.