!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_MendelevSunZhang_2019_CuZr__MO_609260676108_000 Supported species : Cu Zr random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTT (Configuration in file "config-Cu-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 25.356858173045026 2^p V(r_1,...,r_N) = 25.356858173045282 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 2.25140293e+01 -2.54211258e+01 3.66202648e-01 | 2.25140293e+01 -2.54211258e+01 3.66202648e-01 1 -3.10480985e+01 2.33157722e+01 -4.66104064e+00 | -3.10480985e+01 2.33157722e+01 -4.66104064e+00 2 -2.56737999e-01 -1.70914455e+00 1.47128442e+00 | -2.56737999e-01 -1.70914455e+00 1.47128442e+00 3 8.79080710e+00 3.81449815e+00 2.82355358e+00 | 8.79080710e+00 3.81449815e+00 2.82355358e+00 4 2.25140293e+01 -2.54211258e+01 3.66202648e-01 | 2.25140293e+01 -2.54211258e+01 3.66202648e-01 5 -3.10480985e+01 2.33157722e+01 -4.66104064e+00 | -3.10480985e+01 2.33157722e+01 -4.66104064e+00 6 -2.56737999e-01 -1.70914455e+00 1.47128442e+00 | -2.56737999e-01 -1.70914455e+00 1.47128442e+00 7 8.79080710e+00 3.81449815e+00 2.82355358e+00 | 8.79080710e+00 3.81449815e+00 2.82355358e+00 8 2.25140293e+01 -2.54211258e+01 3.66202648e-01 | 2.25140293e+01 -2.54211258e+01 3.66202648e-01 9 -3.10480985e+01 2.33157722e+01 -4.66104064e+00 | -3.10480985e+01 2.33157722e+01 -4.66104064e+00 10 -2.56737999e-01 -1.70914455e+00 1.47128442e+00 | -2.56737999e-01 -1.70914455e+00 1.47128442e+00 11 8.79080710e+00 3.81449815e+00 2.82355358e+00 | 8.79080710e+00 3.81449815e+00 2.82355358e+00 12 2.25140293e+01 -2.54211258e+01 3.66202648e-01 | 2.25140293e+01 -2.54211258e+01 3.66202648e-01 13 -3.10480985e+01 2.33157722e+01 -4.66104064e+00 | -3.10480985e+01 2.33157722e+01 -4.66104064e+00 14 -2.56737999e-01 -1.70914455e+00 1.47128442e+00 | -2.56737999e-01 -1.70914455e+00 1.47128442e+00 15 8.79080710e+00 3.81449815e+00 2.82355358e+00 | 8.79080710e+00 3.81449815e+00 2.82355358e+00 16 2.25140293e+01 -2.54211258e+01 3.66202648e-01 | 2.25140293e+01 -2.54211258e+01 3.66202648e-01 17 -3.10480985e+01 2.33157722e+01 -4.66104064e+00 | -3.10480985e+01 2.33157722e+01 -4.66104064e+00 18 -2.56737999e-01 -1.70914455e+00 1.47128442e+00 | -2.56737999e-01 -1.70914455e+00 1.47128442e+00 19 8.79080710e+00 3.81449815e+00 2.82355358e+00 | 8.79080710e+00 3.81449815e+00 2.82355358e+00 20 2.25140293e+01 -2.54211258e+01 3.66202648e-01 | 2.25140293e+01 -2.54211258e+01 3.66202648e-01 21 -3.10480985e+01 2.33157722e+01 -4.66104064e+00 | -3.10480985e+01 2.33157722e+01 -4.66104064e+00 22 -2.56737999e-01 -1.70914455e+00 1.47128442e+00 | -2.56737999e-01 -1.70914455e+00 1.47128442e+00 23 8.79080710e+00 3.81449815e+00 2.82355358e+00 | 8.79080710e+00 3.81449815e+00 2.82355358e+00 24 2.25140293e+01 -2.54211258e+01 3.66202648e-01 | 2.25140293e+01 -2.54211258e+01 3.66202648e-01 25 -3.10480985e+01 2.33157722e+01 -4.66104064e+00 | -3.10480985e+01 2.33157722e+01 -4.66104064e+00 26 -2.56737999e-01 -1.70914455e+00 1.47128442e+00 | -2.56737999e-01 -1.70914455e+00 1.47128442e+00 27 8.79080710e+00 3.81449815e+00 2.82355358e+00 | 8.79080710e+00 3.81449815e+00 2.82355358e+00 28 2.25140293e+01 -2.54211258e+01 3.66202648e-01 | 2.25140293e+01 -2.54211258e+01 3.66202648e-01 29 -3.10480985e+01 2.33157722e+01 -4.66104064e+00 | -3.10480985e+01 2.33157722e+01 -4.66104064e+00 30 -2.56737999e-01 -1.70914455e+00 1.47128442e+00 | -2.56737999e-01 -1.70914455e+00 1.47128442e+00 31 8.79080710e+00 3.81449815e+00 2.82355358e+00 | 8.79080710e+00 3.81449815e+00 2.82355358e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTF (Configuration in file "config-Cu-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 25.94421476697115 2^p V(r_1,...,r_N) = 25.94421476697119 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 3.29827011e+01 5.07661011e+01 -2.79733200e+01 | 3.29827011e+01 5.07661011e+01 -2.79733200e+01 1 -4.56791489e+01 -2.92823961e+01 -2.08534991e+01 | -4.56791489e+01 -2.92823961e+01 -2.08534991e+01 2 -1.29728503e+01 -1.27493873e+01 7.06017270e+00 | -1.29728503e+01 -1.27493873e+01 7.06017270e+00 3 2.56692981e+01 -8.73431772e+00 4.17666464e+01 | 2.56692981e+01 -8.73431772e+00 4.17666464e+01 4 3.29827011e+01 5.07661011e+01 -2.79733200e+01 | 3.29827011e+01 5.07661011e+01 -2.79733200e+01 5 -4.56791489e+01 -2.92823961e+01 -2.08534991e+01 | -4.56791489e+01 -2.92823961e+01 -2.08534991e+01 6 -1.29728503e+01 -1.27493873e+01 7.06017270e+00 | -1.29728503e+01 -1.27493873e+01 7.06017270e+00 7 2.56692981e+01 -8.73431772e+00 4.17666464e+01 | 2.56692981e+01 -8.73431772e+00 4.17666464e+01 8 3.29827011e+01 5.07661011e+01 -2.79733200e+01 | 3.29827011e+01 5.07661011e+01 -2.79733200e+01 9 -4.56791489e+01 -2.92823961e+01 -2.08534991e+01 | -4.56791489e+01 -2.92823961e+01 -2.08534991e+01 10 -1.29728503e+01 -1.27493873e+01 7.06017270e+00 | -1.29728503e+01 -1.27493873e+01 7.06017270e+00 11 2.56692981e+01 -8.73431772e+00 4.17666464e+01 | 2.56692981e+01 -8.73431772e+00 4.17666464e+01 12 3.29827011e+01 5.07661011e+01 -2.79733200e+01 | 3.29827011e+01 5.07661011e+01 -2.79733200e+01 13 -4.56791489e+01 -2.92823961e+01 -2.08534991e+01 | -4.56791489e+01 -2.92823961e+01 -2.08534991e+01 14 -1.29728503e+01 -1.27493873e+01 7.06017270e+00 | -1.29728503e+01 -1.27493873e+01 7.06017270e+00 15 2.56692981e+01 -8.73431772e+00 4.17666464e+01 | 2.56692981e+01 -8.73431772e+00 4.17666464e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFT (Configuration in file "config-Cu-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4.301440746148406 2^p V(r_1,...,r_N) = 4.3014407461482635 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 1.58829197e+01 -1.72788592e+01 -2.31257752e+01 | 1.58829197e+01 -1.72788592e+01 -2.31257752e+01 1 -1.36081920e+01 1.04638828e+01 -4.33211617e+00 | -1.36081920e+01 1.04638828e+01 -4.33211617e+00 2 -3.04229415e+01 -2.58152773e+01 7.38210241e+00 | -3.04229415e+01 -2.58152773e+01 7.38210241e+00 3 2.81482137e+01 3.26302538e+01 2.00757890e+01 | 2.81482137e+01 3.26302538e+01 2.00757890e+01 4 1.58829197e+01 -1.72788592e+01 -2.31257752e+01 | 1.58829197e+01 -1.72788592e+01 -2.31257752e+01 5 -1.36081920e+01 1.04638828e+01 -4.33211617e+00 | -1.36081920e+01 1.04638828e+01 -4.33211617e+00 6 -3.04229415e+01 -2.58152773e+01 7.38210241e+00 | -3.04229415e+01 -2.58152773e+01 7.38210241e+00 7 2.81482137e+01 3.26302538e+01 2.00757890e+01 | 2.81482137e+01 3.26302538e+01 2.00757890e+01 8 1.58829197e+01 -1.72788592e+01 -2.31257752e+01 | 1.58829197e+01 -1.72788592e+01 -2.31257752e+01 9 -1.36081920e+01 1.04638828e+01 -4.33211617e+00 | -1.36081920e+01 1.04638828e+01 -4.33211617e+00 10 -3.04229415e+01 -2.58152773e+01 7.38210241e+00 | -3.04229415e+01 -2.58152773e+01 7.38210241e+00 11 2.81482137e+01 3.26302538e+01 2.00757890e+01 | 2.81482137e+01 3.26302538e+01 2.00757890e+01 12 1.58829197e+01 -1.72788592e+01 -2.31257752e+01 | 1.58829197e+01 -1.72788592e+01 -2.31257752e+01 13 -1.36081920e+01 1.04638828e+01 -4.33211617e+00 | -1.36081920e+01 1.04638828e+01 -4.33211617e+00 14 -3.04229415e+01 -2.58152773e+01 7.38210241e+00 | -3.04229415e+01 -2.58152773e+01 7.38210241e+00 15 2.81482137e+01 3.26302538e+01 2.00757890e+01 | 2.81482137e+01 3.26302538e+01 2.00757890e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFF (Configuration in file "config-Cu-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -7.385819160918958 2^p V(r_1,...,r_N) = -7.385819160918971 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 6.87677211e+00 -1.54609425e+01 -8.70723095e+00 | 6.87677211e+00 -1.54609425e+01 -8.70723095e+00 1 -1.10925962e+01 1.03669817e+01 -6.53000046e+00 | -1.10925962e+01 1.03669817e+01 -6.53000046e+00 2 -1.54502733e+01 -1.50396751e+01 5.68977654e+00 | -1.54502733e+01 -1.50396751e+01 5.68977654e+00 3 1.96660974e+01 2.01336359e+01 9.54745487e+00 | 1.96660974e+01 2.01336359e+01 9.54745487e+00 4 6.87677211e+00 -1.54609425e+01 -8.70723095e+00 | 6.87677211e+00 -1.54609425e+01 -8.70723095e+00 5 -1.10925962e+01 1.03669817e+01 -6.53000046e+00 | -1.10925962e+01 1.03669817e+01 -6.53000046e+00 6 -1.54502733e+01 -1.50396751e+01 5.68977654e+00 | -1.54502733e+01 -1.50396751e+01 5.68977654e+00 7 1.96660974e+01 2.01336359e+01 9.54745487e+00 | 1.96660974e+01 2.01336359e+01 9.54745487e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTT (Configuration in file "config-Cu-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7.32855928196381 2^p V(r_1,...,r_N) = 7.328559281963778 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 -5.67325596e+00 -8.08544940e+00 -7.01030356e+00 | -5.67325596e+00 -8.08544940e+00 -7.01030356e+00 1 3.72505004e-01 -3.41279692e+01 3.46870509e+01 | 3.72505004e-01 -3.41279692e+01 3.46870509e+01 2 1.20664700e+01 3.53126179e+01 -3.68434333e+01 | 1.20664700e+01 3.53126179e+01 -3.68434333e+01 3 -6.76571901e+00 6.90080062e+00 9.16668596e+00 | -6.76571901e+00 6.90080062e+00 9.16668596e+00 4 -5.67325596e+00 -8.08544940e+00 -7.01030356e+00 | -5.67325596e+00 -8.08544940e+00 -7.01030356e+00 5 3.72505004e-01 -3.41279692e+01 3.46870509e+01 | 3.72505004e-01 -3.41279692e+01 3.46870509e+01 6 1.20664700e+01 3.53126179e+01 -3.68434333e+01 | 1.20664700e+01 3.53126179e+01 -3.68434333e+01 7 -6.76571901e+00 6.90080062e+00 9.16668596e+00 | -6.76571901e+00 6.90080062e+00 9.16668596e+00 8 -5.67325596e+00 -8.08544940e+00 -7.01030356e+00 | -5.67325596e+00 -8.08544940e+00 -7.01030356e+00 9 3.72505004e-01 -3.41279692e+01 3.46870509e+01 | 3.72505004e-01 -3.41279692e+01 3.46870509e+01 10 1.20664700e+01 3.53126179e+01 -3.68434333e+01 | 1.20664700e+01 3.53126179e+01 -3.68434333e+01 11 -6.76571901e+00 6.90080062e+00 9.16668596e+00 | -6.76571901e+00 6.90080062e+00 9.16668596e+00 12 -5.67325596e+00 -8.08544940e+00 -7.01030356e+00 | -5.67325596e+00 -8.08544940e+00 -7.01030356e+00 13 3.72505004e-01 -3.41279692e+01 3.46870509e+01 | 3.72505004e-01 -3.41279692e+01 3.46870509e+01 14 1.20664700e+01 3.53126179e+01 -3.68434333e+01 | 1.20664700e+01 3.53126179e+01 -3.68434333e+01 15 -6.76571901e+00 6.90080062e+00 9.16668596e+00 | -6.76571901e+00 6.90080062e+00 9.16668596e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTF (Configuration in file "config-Cu-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.41010607669244387 2^p V(r_1,...,r_N) = 0.4101060766924467 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 -3.28774973e+01 -5.35314732e-01 -2.56695329e+01 | -3.28774973e+01 -5.35314732e-01 -2.56695329e+01 1 9.02231535e+00 8.68829918e+00 -9.68822460e+00 | 9.02231535e+00 8.68829918e+00 -9.68822460e+00 2 3.75902462e+01 3.06912317e+00 2.88032981e+01 | 3.75902462e+01 3.06912317e+00 2.88032981e+01 3 -1.37350643e+01 -1.12221076e+01 6.55445936e+00 | -1.37350643e+01 -1.12221076e+01 6.55445936e+00 4 -3.28774973e+01 -5.35314732e-01 -2.56695329e+01 | -3.28774973e+01 -5.35314732e-01 -2.56695329e+01 5 9.02231535e+00 8.68829918e+00 -9.68822460e+00 | 9.02231535e+00 8.68829918e+00 -9.68822460e+00 6 3.75902462e+01 3.06912317e+00 2.88032981e+01 | 3.75902462e+01 3.06912317e+00 2.88032981e+01 7 -1.37350643e+01 -1.12221076e+01 6.55445936e+00 | -1.37350643e+01 -1.12221076e+01 6.55445936e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FFT (Configuration in file "config-Cu-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 31.148566172876617 2^p V(r_1,...,r_N) = 31.148566172876613 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 -4.11616132e+01 -1.67611199e+01 4.51044105e+01 | -4.11616132e+01 -1.67611199e+01 4.51044105e+01 1 2.88516182e+01 1.97758755e+01 -2.67025701e+01 | 2.88516182e+01 1.97758755e+01 -2.67025701e+01 2 7.01019434e+01 -4.11157794e+01 -2.37890009e+01 | 7.01019434e+01 -4.11157794e+01 -2.37890009e+01 3 -5.77919483e+01 3.81010239e+01 5.38716052e+00 | -5.77919483e+01 3.81010239e+01 5.38716052e+00 4 -4.11616132e+01 -1.67611199e+01 4.51044105e+01 | -4.11616132e+01 -1.67611199e+01 4.51044105e+01 5 2.88516182e+01 1.97758755e+01 -2.67025701e+01 | 2.88516182e+01 1.97758755e+01 -2.67025701e+01 6 7.01019434e+01 -4.11157794e+01 -2.37890009e+01 | 7.01019434e+01 -4.11157794e+01 -2.37890009e+01 7 -5.77919483e+01 3.81010239e+01 5.38716052e+00 | -5.77919483e+01 3.81010239e+01 5.38716052e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TTT (Configuration in file "config-Zr-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)) = 688.6805126241131 2^p V(r_1,...,r_N) = 688.6805126241082 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 -2.71197689e+01 -7.62383798e+00 -2.11238694e+00 | -2.71197689e+01 -7.62383798e+00 -2.11238694e+00 1 2.16927013e+00 -1.50498125e+01 -8.88438618e-01 | 2.16927013e+00 -1.50498125e+01 -8.88438618e-01 2 2.46285941e+01 4.94644574e+00 5.96393794e+00 | 2.46285941e+01 4.94644574e+00 5.96393794e+00 3 3.21904644e-01 1.77272047e+01 -2.96311238e+00 | 3.21904644e-01 1.77272047e+01 -2.96311238e+00 4 -2.71197689e+01 -7.62383798e+00 -2.11238694e+00 | -2.71197689e+01 -7.62383798e+00 -2.11238694e+00 5 2.16927013e+00 -1.50498125e+01 -8.88438618e-01 | 2.16927013e+00 -1.50498125e+01 -8.88438618e-01 6 2.46285941e+01 4.94644574e+00 5.96393794e+00 | 2.46285941e+01 4.94644574e+00 5.96393794e+00 7 3.21904644e-01 1.77272047e+01 -2.96311238e+00 | 3.21904644e-01 1.77272047e+01 -2.96311238e+00 8 -2.71197689e+01 -7.62383798e+00 -2.11238694e+00 | -2.71197689e+01 -7.62383798e+00 -2.11238694e+00 9 2.16927013e+00 -1.50498125e+01 -8.88438618e-01 | 2.16927013e+00 -1.50498125e+01 -8.88438618e-01 10 2.46285941e+01 4.94644574e+00 5.96393794e+00 | 2.46285941e+01 4.94644574e+00 5.96393794e+00 11 3.21904644e-01 1.77272047e+01 -2.96311238e+00 | 3.21904644e-01 1.77272047e+01 -2.96311238e+00 12 -2.71197689e+01 -7.62383798e+00 -2.11238694e+00 | -2.71197689e+01 -7.62383798e+00 -2.11238694e+00 13 2.16927013e+00 -1.50498125e+01 -8.88438618e-01 | 2.16927013e+00 -1.50498125e+01 -8.88438618e-01 14 2.46285941e+01 4.94644574e+00 5.96393794e+00 | 2.46285941e+01 4.94644574e+00 5.96393794e+00 15 3.21904644e-01 1.77272047e+01 -2.96311238e+00 | 3.21904644e-01 1.77272047e+01 -2.96311238e+00 16 -2.71197689e+01 -7.62383798e+00 -2.11238694e+00 | -2.71197689e+01 -7.62383798e+00 -2.11238694e+00 17 2.16927013e+00 -1.50498125e+01 -8.88438618e-01 | 2.16927013e+00 -1.50498125e+01 -8.88438618e-01 18 2.46285941e+01 4.94644574e+00 5.96393794e+00 | 2.46285941e+01 4.94644574e+00 5.96393794e+00 19 3.21904644e-01 1.77272047e+01 -2.96311238e+00 | 3.21904644e-01 1.77272047e+01 -2.96311238e+00 20 -2.71197689e+01 -7.62383798e+00 -2.11238694e+00 | -2.71197689e+01 -7.62383798e+00 -2.11238694e+00 21 2.16927013e+00 -1.50498125e+01 -8.88438618e-01 | 2.16927013e+00 -1.50498125e+01 -8.88438618e-01 22 2.46285941e+01 4.94644574e+00 5.96393794e+00 | 2.46285941e+01 4.94644574e+00 5.96393794e+00 23 3.21904644e-01 1.77272047e+01 -2.96311238e+00 | 3.21904644e-01 1.77272047e+01 -2.96311238e+00 24 -2.71197689e+01 -7.62383798e+00 -2.11238694e+00 | -2.71197689e+01 -7.62383798e+00 -2.11238694e+00 25 2.16927013e+00 -1.50498125e+01 -8.88438618e-01 | 2.16927013e+00 -1.50498125e+01 -8.88438618e-01 26 2.46285941e+01 4.94644574e+00 5.96393794e+00 | 2.46285941e+01 4.94644574e+00 5.96393794e+00 27 3.21904644e-01 1.77272047e+01 -2.96311238e+00 | 3.21904644e-01 1.77272047e+01 -2.96311238e+00 28 -2.71197689e+01 -7.62383798e+00 -2.11238694e+00 | -2.71197689e+01 -7.62383798e+00 -2.11238694e+00 29 2.16927013e+00 -1.50498125e+01 -8.88438618e-01 | 2.16927013e+00 -1.50498125e+01 -8.88438618e-01 30 2.46285941e+01 4.94644574e+00 5.96393794e+00 | 2.46285941e+01 4.94644574e+00 5.96393794e+00 31 3.21904644e-01 1.77272047e+01 -2.96311238e+00 | 3.21904644e-01 1.77272047e+01 -2.96311238e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TTF (Configuration in file "config-Zr-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)) = 366.9177270491247 2^p V(r_1,...,r_N) = 366.9177270491239 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 -2.96823998e+01 1.03952534e+01 -7.03718238e+01 | -2.96823998e+01 1.03952534e+01 -7.03718238e+01 1 4.28586828e+01 -1.39157777e+01 -7.91001323e+01 | 4.28586828e+01 -1.39157777e+01 -7.91001323e+01 2 -4.45740088e+00 3.27382000e+01 7.27291598e+01 | -4.45740088e+00 3.27382000e+01 7.27291598e+01 3 -8.71888212e+00 -2.92176757e+01 7.67427963e+01 | -8.71888212e+00 -2.92176757e+01 7.67427963e+01 4 -2.96823998e+01 1.03952534e+01 -7.03718238e+01 | -2.96823998e+01 1.03952534e+01 -7.03718238e+01 5 4.28586828e+01 -1.39157777e+01 -7.91001323e+01 | 4.28586828e+01 -1.39157777e+01 -7.91001323e+01 6 -4.45740088e+00 3.27382000e+01 7.27291598e+01 | -4.45740088e+00 3.27382000e+01 7.27291598e+01 7 -8.71888212e+00 -2.92176757e+01 7.67427963e+01 | -8.71888212e+00 -2.92176757e+01 7.67427963e+01 8 -2.96823998e+01 1.03952534e+01 -7.03718238e+01 | -2.96823998e+01 1.03952534e+01 -7.03718238e+01 9 4.28586828e+01 -1.39157777e+01 -7.91001323e+01 | 4.28586828e+01 -1.39157777e+01 -7.91001323e+01 10 -4.45740088e+00 3.27382000e+01 7.27291598e+01 | -4.45740088e+00 3.27382000e+01 7.27291598e+01 11 -8.71888212e+00 -2.92176757e+01 7.67427963e+01 | -8.71888212e+00 -2.92176757e+01 7.67427963e+01 12 -2.96823998e+01 1.03952534e+01 -7.03718238e+01 | -2.96823998e+01 1.03952534e+01 -7.03718238e+01 13 4.28586828e+01 -1.39157777e+01 -7.91001323e+01 | 4.28586828e+01 -1.39157777e+01 -7.91001323e+01 14 -4.45740088e+00 3.27382000e+01 7.27291598e+01 | -4.45740088e+00 3.27382000e+01 7.27291598e+01 15 -8.71888212e+00 -2.92176757e+01 7.67427963e+01 | -8.71888212e+00 -2.92176757e+01 7.67427963e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TFT (Configuration in file "config-Zr-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)) = 564.5024510829813 2^p V(r_1,...,r_N) = 564.5024510829805 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 4.06374572e+01 -1.27619750e+02 -9.13696661e+01 | 4.06374572e+01 -1.27619750e+02 -9.13696661e+01 1 -2.10148549e+01 8.48630377e+01 -1.18233742e+01 | -2.10148549e+01 8.48630377e+01 -1.18233742e+01 2 -8.66521184e+01 -1.19230558e+02 3.63778668e+01 | -8.66521184e+01 -1.19230558e+02 3.63778668e+01 3 6.70295161e+01 1.61987270e+02 6.68151735e+01 | 6.70295161e+01 1.61987270e+02 6.68151735e+01 4 4.06374572e+01 -1.27619750e+02 -9.13696661e+01 | 4.06374572e+01 -1.27619750e+02 -9.13696661e+01 5 -2.10148549e+01 8.48630377e+01 -1.18233742e+01 | -2.10148549e+01 8.48630377e+01 -1.18233742e+01 6 -8.66521184e+01 -1.19230558e+02 3.63778668e+01 | -8.66521184e+01 -1.19230558e+02 3.63778668e+01 7 6.70295161e+01 1.61987270e+02 6.68151735e+01 | 6.70295161e+01 1.61987270e+02 6.68151735e+01 8 4.06374572e+01 -1.27619750e+02 -9.13696661e+01 | 4.06374572e+01 -1.27619750e+02 -9.13696661e+01 9 -2.10148549e+01 8.48630377e+01 -1.18233742e+01 | -2.10148549e+01 8.48630377e+01 -1.18233742e+01 10 -8.66521184e+01 -1.19230558e+02 3.63778668e+01 | -8.66521184e+01 -1.19230558e+02 3.63778668e+01 11 6.70295161e+01 1.61987270e+02 6.68151735e+01 | 6.70295161e+01 1.61987270e+02 6.68151735e+01 12 4.06374572e+01 -1.27619750e+02 -9.13696661e+01 | 4.06374572e+01 -1.27619750e+02 -9.13696661e+01 13 -2.10148549e+01 8.48630377e+01 -1.18233742e+01 | -2.10148549e+01 8.48630377e+01 -1.18233742e+01 14 -8.66521184e+01 -1.19230558e+02 3.63778668e+01 | -8.66521184e+01 -1.19230558e+02 3.63778668e+01 15 6.70295161e+01 1.61987270e+02 6.68151735e+01 | 6.70295161e+01 1.61987270e+02 6.68151735e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TFF (Configuration in file "config-Zr-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)) = 80.57161292906372 2^p V(r_1,...,r_N) = 80.57161292906372 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 1.45812720e+01 -5.11513585e+01 -3.95090359e+01 | 1.45812720e+01 -5.11513585e+01 -3.95090359e+01 1 -2.06528915e+01 4.21279904e+01 -4.71945736e+01 | -2.06528915e+01 4.21279904e+01 -4.71945736e+01 2 7.69469224e+00 -3.54118911e+01 4.01123216e+01 | 7.69469224e+00 -3.54118911e+01 4.01123216e+01 3 -1.62307277e+00 4.44352593e+01 4.65912880e+01 | -1.62307277e+00 4.44352593e+01 4.65912880e+01 4 1.45812720e+01 -5.11513585e+01 -3.95090359e+01 | 1.45812720e+01 -5.11513585e+01 -3.95090359e+01 5 -2.06528915e+01 4.21279904e+01 -4.71945736e+01 | -2.06528915e+01 4.21279904e+01 -4.71945736e+01 6 7.69469224e+00 -3.54118911e+01 4.01123216e+01 | 7.69469224e+00 -3.54118911e+01 4.01123216e+01 7 -1.62307277e+00 4.44352593e+01 4.65912880e+01 | -1.62307277e+00 4.44352593e+01 4.65912880e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = FTT (Configuration in file "config-Zr-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)) = 430.8916714723955 2^p V(r_1,...,r_N) = 430.8916714723957 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 -7.54884676e+01 3.32353522e+01 6.40107942e+01 | -7.54884676e+01 3.32353522e+01 6.40107942e+01 1 7.54358581e+01 -1.32510625e+01 3.48470841e+01 | 7.54358581e+01 -1.32510625e+01 3.48470841e+01 2 1.13635451e+02 5.40146600e+01 -6.30314939e+01 | 1.13635451e+02 5.40146600e+01 -6.30314939e+01 3 -1.13582842e+02 -7.39989496e+01 -3.58263844e+01 | -1.13582842e+02 -7.39989496e+01 -3.58263844e+01 4 -7.54884676e+01 3.32353522e+01 6.40107942e+01 | -7.54884676e+01 3.32353522e+01 6.40107942e+01 5 7.54358581e+01 -1.32510625e+01 3.48470841e+01 | 7.54358581e+01 -1.32510625e+01 3.48470841e+01 6 1.13635451e+02 5.40146600e+01 -6.30314939e+01 | 1.13635451e+02 5.40146600e+01 -6.30314939e+01 7 -1.13582842e+02 -7.39989496e+01 -3.58263844e+01 | -1.13582842e+02 -7.39989496e+01 -3.58263844e+01 8 -7.54884676e+01 3.32353522e+01 6.40107942e+01 | -7.54884676e+01 3.32353522e+01 6.40107942e+01 9 7.54358581e+01 -1.32510625e+01 3.48470841e+01 | 7.54358581e+01 -1.32510625e+01 3.48470841e+01 10 1.13635451e+02 5.40146600e+01 -6.30314939e+01 | 1.13635451e+02 5.40146600e+01 -6.30314939e+01 11 -1.13582842e+02 -7.39989496e+01 -3.58263844e+01 | -1.13582842e+02 -7.39989496e+01 -3.58263844e+01 12 -7.54884676e+01 3.32353522e+01 6.40107942e+01 | -7.54884676e+01 3.32353522e+01 6.40107942e+01 13 7.54358581e+01 -1.32510625e+01 3.48470841e+01 | 7.54358581e+01 -1.32510625e+01 3.48470841e+01 14 1.13635451e+02 5.40146600e+01 -6.30314939e+01 | 1.13635451e+02 5.40146600e+01 -6.30314939e+01 15 -1.13582842e+02 -7.39989496e+01 -3.58263844e+01 | -1.13582842e+02 -7.39989496e+01 -3.58263844e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = FTF (Configuration in file "config-Zr-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)) = 78.40159083875315 2^p V(r_1,...,r_N) = 78.40159083875317 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 -3.33065303e+01 7.43603017e+00 -5.40511071e+01 | -3.33065303e+01 7.43603017e+00 -5.40511071e+01 1 5.31404995e+01 -9.99139016e+00 -3.16213419e+01 | 5.31404995e+01 -9.99139016e+00 -3.16213419e+01 2 3.48108998e+01 1.17475903e+01 4.74381965e+01 | 3.48108998e+01 1.17475903e+01 4.74381965e+01 3 -5.46448690e+01 -9.19223028e+00 3.82342525e+01 | -5.46448690e+01 -9.19223028e+00 3.82342525e+01 4 -3.33065303e+01 7.43603017e+00 -5.40511071e+01 | -3.33065303e+01 7.43603017e+00 -5.40511071e+01 5 5.31404995e+01 -9.99139016e+00 -3.16213419e+01 | 5.31404995e+01 -9.99139016e+00 -3.16213419e+01 6 3.48108998e+01 1.17475903e+01 4.74381965e+01 | 3.48108998e+01 1.17475903e+01 4.74381965e+01 7 -5.46448690e+01 -9.19223028e+00 3.82342525e+01 | -5.46448690e+01 -9.19223028e+00 3.82342525e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = FFT (Configuration in file "config-Zr-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)) = 105.21123623130796 2^p V(r_1,...,r_N) = 105.21123623130799 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 -4.05374705e+01 -6.05286038e+01 -2.84574967e+01 | -4.05374705e+01 -6.05286038e+01 -2.84574967e+01 1 3.42673122e+01 4.91059960e+01 -9.44553970e+00 | 3.42673122e+01 4.91059960e+01 -9.44553970e+00 2 7.16310931e+01 -4.51213796e+01 1.69862404e+01 | 7.16310931e+01 -4.51213796e+01 1.69862404e+01 3 -6.53609348e+01 5.65439874e+01 2.09167960e+01 | -6.53609348e+01 5.65439874e+01 2.09167960e+01 4 -4.05374705e+01 -6.05286038e+01 -2.84574967e+01 | -4.05374705e+01 -6.05286038e+01 -2.84574967e+01 5 3.42673122e+01 4.91059960e+01 -9.44553970e+00 | 3.42673122e+01 4.91059960e+01 -9.44553970e+00 6 7.16310931e+01 -4.51213796e+01 1.69862404e+01 | 7.16310931e+01 -4.51213796e+01 1.69862404e+01 7 -6.53609348e+01 5.65439874e+01 2.09167960e+01 | -6.53609348e+01 5.65439874e+01 2.09167960e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Zr, PBC = TTT (Configuration in file "config-CuZr-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)) = 1075.8247898920295 2^p V(r_1,...,r_N) = 1075.824789892007 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 -4.47750698e+01 -2.61639595e+01 -1.21577014e+01 | -4.47750698e+01 -2.61639595e+01 -1.21577014e+01 1 7.27470443e+01 1.87103444e+01 -3.40292888e+01 | 7.27470443e+01 1.87103444e+01 -3.40292888e+01 2 1.01397595e+01 1.97104215e+01 1.58827045e+01 | 1.01397595e+01 1.97104215e+01 1.58827045e+01 3 -3.81117340e+01 -1.22568065e+01 3.03042857e+01 | -3.81117340e+01 -1.22568065e+01 3.03042857e+01 4 -4.47750698e+01 -2.61639595e+01 -1.21577014e+01 | -4.47750698e+01 -2.61639595e+01 -1.21577014e+01 5 7.27470443e+01 1.87103444e+01 -3.40292888e+01 | 7.27470443e+01 1.87103444e+01 -3.40292888e+01 6 1.01397595e+01 1.97104215e+01 1.58827045e+01 | 1.01397595e+01 1.97104215e+01 1.58827045e+01 7 -3.81117340e+01 -1.22568065e+01 3.03042857e+01 | -3.81117340e+01 -1.22568065e+01 3.03042857e+01 8 -4.47750698e+01 -2.61639595e+01 -1.21577014e+01 | -4.47750698e+01 -2.61639595e+01 -1.21577014e+01 9 7.27470443e+01 1.87103444e+01 -3.40292888e+01 | 7.27470443e+01 1.87103444e+01 -3.40292888e+01 10 1.01397595e+01 1.97104215e+01 1.58827045e+01 | 1.01397595e+01 1.97104215e+01 1.58827045e+01 11 -3.81117340e+01 -1.22568065e+01 3.03042857e+01 | -3.81117340e+01 -1.22568065e+01 3.03042857e+01 12 -4.47750698e+01 -2.61639595e+01 -1.21577014e+01 | -4.47750698e+01 -2.61639595e+01 -1.21577014e+01 13 7.27470443e+01 1.87103444e+01 -3.40292888e+01 | 7.27470443e+01 1.87103444e+01 -3.40292888e+01 14 1.01397595e+01 1.97104215e+01 1.58827045e+01 | 1.01397595e+01 1.97104215e+01 1.58827045e+01 15 -3.81117340e+01 -1.22568065e+01 3.03042857e+01 | -3.81117340e+01 -1.22568065e+01 3.03042857e+01 16 -4.47750698e+01 -2.61639595e+01 -1.21577014e+01 | -4.47750698e+01 -2.61639595e+01 -1.21577014e+01 17 7.27470443e+01 1.87103444e+01 -3.40292888e+01 | 7.27470443e+01 1.87103444e+01 -3.40292888e+01 18 1.01397595e+01 1.97104215e+01 1.58827045e+01 | 1.01397595e+01 1.97104215e+01 1.58827045e+01 19 -3.81117340e+01 -1.22568065e+01 3.03042857e+01 | -3.81117340e+01 -1.22568065e+01 3.03042857e+01 20 -4.47750698e+01 -2.61639595e+01 -1.21577014e+01 | -4.47750698e+01 -2.61639595e+01 -1.21577014e+01 21 7.27470443e+01 1.87103444e+01 -3.40292888e+01 | 7.27470443e+01 1.87103444e+01 -3.40292888e+01 22 1.01397595e+01 1.97104215e+01 1.58827045e+01 | 1.01397595e+01 1.97104215e+01 1.58827045e+01 23 -3.81117340e+01 -1.22568065e+01 3.03042857e+01 | -3.81117340e+01 -1.22568065e+01 3.03042857e+01 24 -4.47750698e+01 -2.61639595e+01 -1.21577014e+01 | -4.47750698e+01 -2.61639595e+01 -1.21577014e+01 25 7.27470443e+01 1.87103444e+01 -3.40292888e+01 | 7.27470443e+01 1.87103444e+01 -3.40292888e+01 26 1.01397595e+01 1.97104215e+01 1.58827045e+01 | 1.01397595e+01 1.97104215e+01 1.58827045e+01 27 -3.81117340e+01 -1.22568065e+01 3.03042857e+01 | -3.81117340e+01 -1.22568065e+01 3.03042857e+01 28 -4.47750698e+01 -2.61639595e+01 -1.21577014e+01 | -4.47750698e+01 -2.61639595e+01 -1.21577014e+01 29 7.27470443e+01 1.87103444e+01 -3.40292888e+01 | 7.27470443e+01 1.87103444e+01 -3.40292888e+01 30 1.01397595e+01 1.97104215e+01 1.58827045e+01 | 1.01397595e+01 1.97104215e+01 1.58827045e+01 31 -3.81117340e+01 -1.22568065e+01 3.03042857e+01 | -3.81117340e+01 -1.22568065e+01 3.03042857e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Zr, PBC = TTF (Configuration in file "config-CuZr-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)) = 123.07324825802077 2^p V(r_1,...,r_N) = 123.0732482580211 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 -3.84134497e+01 1.26906174e+01 -4.06522494e+01 | -3.84134497e+01 1.26906174e+01 -4.06522494e+01 1 2.83224889e+01 -2.52491660e+01 -4.06211316e+01 | 2.83224889e+01 -2.52491660e+01 -4.06211316e+01 2 1.79471429e+01 1.19257285e+01 5.81379542e+01 | 1.79471429e+01 1.19257285e+01 5.81379542e+01 3 -7.85618205e+00 6.32820090e-01 2.31354267e+01 | -7.85618205e+00 6.32820090e-01 2.31354267e+01 4 -3.84134497e+01 1.26906174e+01 -4.06522494e+01 | -3.84134497e+01 1.26906174e+01 -4.06522494e+01 5 2.83224889e+01 -2.52491660e+01 -4.06211316e+01 | 2.83224889e+01 -2.52491660e+01 -4.06211316e+01 6 1.79471429e+01 1.19257285e+01 5.81379542e+01 | 1.79471429e+01 1.19257285e+01 5.81379542e+01 7 -7.85618205e+00 6.32820090e-01 2.31354267e+01 | -7.85618205e+00 6.32820090e-01 2.31354267e+01 8 -3.84134497e+01 1.26906174e+01 -4.06522494e+01 | -3.84134497e+01 1.26906174e+01 -4.06522494e+01 9 2.83224889e+01 -2.52491660e+01 -4.06211316e+01 | 2.83224889e+01 -2.52491660e+01 -4.06211316e+01 10 1.79471429e+01 1.19257285e+01 5.81379542e+01 | 1.79471429e+01 1.19257285e+01 5.81379542e+01 11 -7.85618205e+00 6.32820090e-01 2.31354267e+01 | -7.85618205e+00 6.32820090e-01 2.31354267e+01 12 -3.84134497e+01 1.26906174e+01 -4.06522494e+01 | -3.84134497e+01 1.26906174e+01 -4.06522494e+01 13 2.83224889e+01 -2.52491660e+01 -4.06211316e+01 | 2.83224889e+01 -2.52491660e+01 -4.06211316e+01 14 1.79471429e+01 1.19257285e+01 5.81379542e+01 | 1.79471429e+01 1.19257285e+01 5.81379542e+01 15 -7.85618205e+00 6.32820090e-01 2.31354267e+01 | -7.85618205e+00 6.32820090e-01 2.31354267e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Zr, PBC = TFT (Configuration in file "config-CuZr-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)) = 116.16868458796947 2^p V(r_1,...,r_N) = 116.16868458796958 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 -3.12170709e+01 -4.04154647e+01 -2.59182038e+01 | -3.12170709e+01 -4.04154647e+01 -2.59182038e+01 1 1.78197239e+01 4.79094650e+01 -5.82215641e+00 | 1.78197239e+01 4.79094650e+01 -5.82215641e+00 2 1.73176481e+01 -3.45820428e+01 2.90891669e+01 | 1.73176481e+01 -3.45820428e+01 2.90891669e+01 3 -3.92030109e+00 2.70880426e+01 2.65119327e+00 | -3.92030109e+00 2.70880426e+01 2.65119327e+00 4 -3.12170709e+01 -4.04154647e+01 -2.59182038e+01 | -3.12170709e+01 -4.04154647e+01 -2.59182038e+01 5 1.78197239e+01 4.79094650e+01 -5.82215641e+00 | 1.78197239e+01 4.79094650e+01 -5.82215641e+00 6 1.73176481e+01 -3.45820428e+01 2.90891669e+01 | 1.73176481e+01 -3.45820428e+01 2.90891669e+01 7 -3.92030109e+00 2.70880426e+01 2.65119327e+00 | -3.92030109e+00 2.70880426e+01 2.65119327e+00 8 -3.12170709e+01 -4.04154647e+01 -2.59182038e+01 | -3.12170709e+01 -4.04154647e+01 -2.59182038e+01 9 1.78197239e+01 4.79094650e+01 -5.82215641e+00 | 1.78197239e+01 4.79094650e+01 -5.82215641e+00 10 1.73176481e+01 -3.45820428e+01 2.90891669e+01 | 1.73176481e+01 -3.45820428e+01 2.90891669e+01 11 -3.92030109e+00 2.70880426e+01 2.65119327e+00 | -3.92030109e+00 2.70880426e+01 2.65119327e+00 12 -3.12170709e+01 -4.04154647e+01 -2.59182038e+01 | -3.12170709e+01 -4.04154647e+01 -2.59182038e+01 13 1.78197239e+01 4.79094650e+01 -5.82215641e+00 | 1.78197239e+01 4.79094650e+01 -5.82215641e+00 14 1.73176481e+01 -3.45820428e+01 2.90891669e+01 | 1.73176481e+01 -3.45820428e+01 2.90891669e+01 15 -3.92030109e+00 2.70880426e+01 2.65119327e+00 | -3.92030109e+00 2.70880426e+01 2.65119327e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Zr, PBC = TFF (Configuration in file "config-CuZr-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)) = 42.64160663355198 2^p V(r_1,...,r_N) = 42.641606633551945 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 -1.06159166e+00 -3.10062817e+01 -4.05737929e+01 | -1.06159166e+00 -3.10062817e+01 -4.05737929e+01 1 -3.96029660e+01 2.63371988e+01 -4.26039455e+01 | -3.96029660e+01 2.63371988e+01 -4.26039455e+01 2 1.05707417e+01 -2.24769409e+01 5.00650028e+01 | 1.05707417e+01 -2.24769409e+01 5.00650028e+01 3 3.00938160e+01 2.71460238e+01 3.31127356e+01 | 3.00938160e+01 2.71460238e+01 3.31127356e+01 4 -1.06159166e+00 -3.10062817e+01 -4.05737929e+01 | -1.06159166e+00 -3.10062817e+01 -4.05737929e+01 5 -3.96029660e+01 2.63371988e+01 -4.26039455e+01 | -3.96029660e+01 2.63371988e+01 -4.26039455e+01 6 1.05707417e+01 -2.24769409e+01 5.00650028e+01 | 1.05707417e+01 -2.24769409e+01 5.00650028e+01 7 3.00938160e+01 2.71460238e+01 3.31127356e+01 | 3.00938160e+01 2.71460238e+01 3.31127356e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Zr, PBC = FTT (Configuration in file "config-CuZr-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)) = 97.55755966623653 2^p V(r_1,...,r_N) = 97.55755966623673 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 -3.99073530e+01 -1.35055626e+01 1.86526981e+01 | -3.99073530e+01 -1.35055626e+01 1.86526981e+01 1 5.08733152e+01 1.76680214e+01 1.04853371e+01 | 5.08733152e+01 1.76680214e+01 1.04853371e+01 2 4.11464852e+01 -2.00780459e+01 -2.40058500e+01 | 4.11464852e+01 -2.00780459e+01 -2.40058500e+01 3 -5.21124474e+01 1.59155872e+01 -5.13218529e+00 | -5.21124474e+01 1.59155872e+01 -5.13218529e+00 4 -3.99073530e+01 -1.35055626e+01 1.86526981e+01 | -3.99073530e+01 -1.35055626e+01 1.86526981e+01 5 5.08733152e+01 1.76680214e+01 1.04853371e+01 | 5.08733152e+01 1.76680214e+01 1.04853371e+01 6 4.11464852e+01 -2.00780459e+01 -2.40058500e+01 | 4.11464852e+01 -2.00780459e+01 -2.40058500e+01 7 -5.21124474e+01 1.59155872e+01 -5.13218529e+00 | -5.21124474e+01 1.59155872e+01 -5.13218529e+00 8 -3.99073530e+01 -1.35055626e+01 1.86526981e+01 | -3.99073530e+01 -1.35055626e+01 1.86526981e+01 9 5.08733152e+01 1.76680214e+01 1.04853371e+01 | 5.08733152e+01 1.76680214e+01 1.04853371e+01 10 4.11464852e+01 -2.00780459e+01 -2.40058500e+01 | 4.11464852e+01 -2.00780459e+01 -2.40058500e+01 11 -5.21124474e+01 1.59155872e+01 -5.13218529e+00 | -5.21124474e+01 1.59155872e+01 -5.13218529e+00 12 -3.99073530e+01 -1.35055626e+01 1.86526981e+01 | -3.99073530e+01 -1.35055626e+01 1.86526981e+01 13 5.08733152e+01 1.76680214e+01 1.04853371e+01 | 5.08733152e+01 1.76680214e+01 1.04853371e+01 14 4.11464852e+01 -2.00780459e+01 -2.40058500e+01 | 4.11464852e+01 -2.00780459e+01 -2.40058500e+01 15 -5.21124474e+01 1.59155872e+01 -5.13218529e+00 | -5.21124474e+01 1.59155872e+01 -5.13218529e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Zr, PBC = FTF (Configuration in file "config-CuZr-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)) = 40.29503889119707 2^p V(r_1,...,r_N) = 40.29503889119707 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 -3.14191088e+01 -2.34557762e+01 -4.13106798e+01 | -3.14191088e+01 -2.34557762e+01 -4.13106798e+01 1 2.98157118e+01 9.76113246e+00 -2.57010126e+01 | 2.98157118e+01 9.76113246e+00 -2.57010126e+01 2 4.93410491e+01 -3.03766016e+01 3.73642142e+01 | 4.93410491e+01 -3.03766016e+01 3.73642142e+01 3 -4.77376521e+01 4.40712453e+01 2.96474782e+01 | -4.77376521e+01 4.40712453e+01 2.96474782e+01 4 -3.14191088e+01 -2.34557762e+01 -4.13106798e+01 | -3.14191088e+01 -2.34557762e+01 -4.13106798e+01 5 2.98157118e+01 9.76113246e+00 -2.57010126e+01 | 2.98157118e+01 9.76113246e+00 -2.57010126e+01 6 4.93410491e+01 -3.03766016e+01 3.73642142e+01 | 4.93410491e+01 -3.03766016e+01 3.73642142e+01 7 -4.77376521e+01 4.40712453e+01 2.96474782e+01 | -4.77376521e+01 4.40712453e+01 2.96474782e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Zr, PBC = FFT (Configuration in file "config-CuZr-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 31.70839140399483 2^p V(r_1,...,r_N) = 31.708391403994806 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 -2.47939246e+01 -1.12538884e+01 -8.59857935e+00 | -2.47939246e+01 -1.12538884e+01 -8.59857935e+00 1 2.36156500e+01 4.18380399e+01 -1.27409118e+01 | 2.36156500e+01 4.18380399e+01 -1.27409118e+01 2 1.85604406e+01 -4.49759656e+01 2.06420689e+01 | 1.85604406e+01 -4.49759656e+01 2.06420689e+01 3 -1.73821661e+01 1.43918141e+01 6.97422303e-01 | -1.73821661e+01 1.43918141e+01 6.97422303e-01 4 -2.47939246e+01 -1.12538884e+01 -8.59857935e+00 | -2.47939246e+01 -1.12538884e+01 -8.59857935e+00 5 2.36156500e+01 4.18380399e+01 -1.27409118e+01 | 2.36156500e+01 4.18380399e+01 -1.27409118e+01 6 1.85604406e+01 -4.49759656e+01 2.06420689e+01 | 1.85604406e+01 -4.49759656e+01 2.06420689e+01 7 -1.73821661e+01 1.43918141e+01 6.97422303e-01 | -1.73821661e+01 1.43918141e+01 6.97422303e-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.