Model Extended KIM ID = === Verification check vc-periodicity-support start (2022-08-03 17:23:19) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Wen_2021_FeH__MO_634187028437_000 Supported species : Fe H random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ 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)) = 23.87340477920389 2^p V(r_1,...,r_N) = 23.87340477920546 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 1.95043403e+01 -2.20227834e+01 -6.15025345e+00 | 1.95043403e+01 -2.20227834e+01 -6.15025345e+00 1 -3.27252500e+01 2.01121679e+01 -1.35077178e+01 | -3.27252500e+01 2.01121679e+01 -1.35077178e+01 2 -4.41631123e+00 -6.87125783e+00 -1.81882303e+00 | -4.41631123e+00 -6.87125783e+00 -1.81882303e+00 3 1.76372210e+01 8.78187334e+00 2.14767943e+01 | 1.76372210e+01 8.78187334e+00 2.14767943e+01 4 1.95043403e+01 -2.20227834e+01 -6.15025345e+00 | 1.95043403e+01 -2.20227834e+01 -6.15025345e+00 5 -3.27252500e+01 2.01121679e+01 -1.35077178e+01 | -3.27252500e+01 2.01121679e+01 -1.35077178e+01 6 -4.41631123e+00 -6.87125783e+00 -1.81882303e+00 | -4.41631123e+00 -6.87125783e+00 -1.81882303e+00 7 1.76372210e+01 8.78187334e+00 2.14767943e+01 | 1.76372210e+01 8.78187334e+00 2.14767943e+01 8 1.95043403e+01 -2.20227834e+01 -6.15025345e+00 | 1.95043403e+01 -2.20227834e+01 -6.15025345e+00 9 -3.27252500e+01 2.01121679e+01 -1.35077178e+01 | -3.27252500e+01 2.01121679e+01 -1.35077178e+01 10 -4.41631123e+00 -6.87125783e+00 -1.81882303e+00 | -4.41631123e+00 -6.87125783e+00 -1.81882303e+00 11 1.76372210e+01 8.78187334e+00 2.14767943e+01 | 1.76372210e+01 8.78187334e+00 2.14767943e+01 12 1.95043403e+01 -2.20227834e+01 -6.15025345e+00 | 1.95043403e+01 -2.20227834e+01 -6.15025345e+00 13 -3.27252500e+01 2.01121679e+01 -1.35077178e+01 | -3.27252500e+01 2.01121679e+01 -1.35077178e+01 14 -4.41631123e+00 -6.87125783e+00 -1.81882303e+00 | -4.41631123e+00 -6.87125783e+00 -1.81882303e+00 15 1.76372210e+01 8.78187334e+00 2.14767943e+01 | 1.76372210e+01 8.78187334e+00 2.14767943e+01 16 1.95043403e+01 -2.20227834e+01 -6.15025345e+00 | 1.95043403e+01 -2.20227834e+01 -6.15025345e+00 17 -3.27252500e+01 2.01121679e+01 -1.35077178e+01 | -3.27252500e+01 2.01121679e+01 -1.35077178e+01 18 -4.41631123e+00 -6.87125783e+00 -1.81882303e+00 | -4.41631123e+00 -6.87125783e+00 -1.81882303e+00 19 1.76372210e+01 8.78187334e+00 2.14767943e+01 | 1.76372210e+01 8.78187334e+00 2.14767943e+01 20 1.95043403e+01 -2.20227834e+01 -6.15025345e+00 | 1.95043403e+01 -2.20227834e+01 -6.15025345e+00 21 -3.27252500e+01 2.01121679e+01 -1.35077178e+01 | -3.27252500e+01 2.01121679e+01 -1.35077178e+01 22 -4.41631123e+00 -6.87125783e+00 -1.81882303e+00 | -4.41631123e+00 -6.87125783e+00 -1.81882303e+00 23 1.76372210e+01 8.78187334e+00 2.14767943e+01 | 1.76372210e+01 8.78187334e+00 2.14767943e+01 24 1.95043403e+01 -2.20227834e+01 -6.15025345e+00 | 1.95043403e+01 -2.20227834e+01 -6.15025345e+00 25 -3.27252500e+01 2.01121679e+01 -1.35077178e+01 | -3.27252500e+01 2.01121679e+01 -1.35077178e+01 26 -4.41631123e+00 -6.87125783e+00 -1.81882303e+00 | -4.41631123e+00 -6.87125783e+00 -1.81882303e+00 27 1.76372210e+01 8.78187334e+00 2.14767943e+01 | 1.76372210e+01 8.78187334e+00 2.14767943e+01 28 1.95043403e+01 -2.20227834e+01 -6.15025345e+00 | 1.95043403e+01 -2.20227834e+01 -6.15025345e+00 29 -3.27252500e+01 2.01121679e+01 -1.35077178e+01 | -3.27252500e+01 2.01121679e+01 -1.35077178e+01 30 -4.41631123e+00 -6.87125783e+00 -1.81882303e+00 | -4.41631123e+00 -6.87125783e+00 -1.81882303e+00 31 1.76372210e+01 8.78187334e+00 2.14767943e+01 | 1.76372210e+01 8.78187334e+00 2.14767943e+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)) = -0.8695938100400082 2^p V(r_1,...,r_N) = -0.8695938100398333 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 -1.03041067e+01 -4.63933053e+00 -2.23274591e+01 | -1.03041067e+01 -4.63933053e+00 -2.23274591e+01 1 2.24598711e+00 1.25903394e+00 -1.23599958e+01 | 2.24598711e+00 1.25903394e+00 -1.23599958e+01 2 1.77733980e+01 -7.79070710e+00 1.93411304e+01 | 1.77733980e+01 -7.79070710e+00 1.93411304e+01 3 -9.71527839e+00 1.11710037e+01 1.53463245e+01 | -9.71527839e+00 1.11710037e+01 1.53463245e+01 4 -1.03041067e+01 -4.63933053e+00 -2.23274591e+01 | -1.03041067e+01 -4.63933053e+00 -2.23274591e+01 5 2.24598711e+00 1.25903394e+00 -1.23599958e+01 | 2.24598711e+00 1.25903394e+00 -1.23599958e+01 6 1.77733980e+01 -7.79070710e+00 1.93411304e+01 | 1.77733980e+01 -7.79070710e+00 1.93411304e+01 7 -9.71527839e+00 1.11710037e+01 1.53463245e+01 | -9.71527839e+00 1.11710037e+01 1.53463245e+01 8 -1.03041067e+01 -4.63933053e+00 -2.23274591e+01 | -1.03041067e+01 -4.63933053e+00 -2.23274591e+01 9 2.24598711e+00 1.25903394e+00 -1.23599958e+01 | 2.24598711e+00 1.25903394e+00 -1.23599958e+01 10 1.77733980e+01 -7.79070710e+00 1.93411304e+01 | 1.77733980e+01 -7.79070710e+00 1.93411304e+01 11 -9.71527839e+00 1.11710037e+01 1.53463245e+01 | -9.71527839e+00 1.11710037e+01 1.53463245e+01 12 -1.03041067e+01 -4.63933053e+00 -2.23274591e+01 | -1.03041067e+01 -4.63933053e+00 -2.23274591e+01 13 2.24598711e+00 1.25903394e+00 -1.23599958e+01 | 2.24598711e+00 1.25903394e+00 -1.23599958e+01 14 1.77733980e+01 -7.79070710e+00 1.93411304e+01 | 1.77733980e+01 -7.79070710e+00 1.93411304e+01 15 -9.71527839e+00 1.11710037e+01 1.53463245e+01 | -9.71527839e+00 1.11710037e+01 1.53463245e+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)) = 14.22349826059343 2^p V(r_1,...,r_N) = 14.223498260593372 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 1.37184726e+01 -2.08127333e+01 -1.43650002e+01 | 1.37184726e+01 -2.08127333e+01 -1.43650002e+01 1 -1.65898222e+01 1.62831255e+01 -2.86460229e+00 | -1.65898222e+01 1.62831255e+01 -2.86460229e+00 2 -2.10874515e+01 -2.32908274e+01 6.40738876e+00 | -2.10874515e+01 -2.32908274e+01 6.40738876e+00 3 2.39588011e+01 2.78204352e+01 1.08222137e+01 | 2.39588011e+01 2.78204352e+01 1.08222137e+01 4 1.37184726e+01 -2.08127333e+01 -1.43650002e+01 | 1.37184726e+01 -2.08127333e+01 -1.43650002e+01 5 -1.65898222e+01 1.62831255e+01 -2.86460229e+00 | -1.65898222e+01 1.62831255e+01 -2.86460229e+00 6 -2.10874515e+01 -2.32908274e+01 6.40738876e+00 | -2.10874515e+01 -2.32908274e+01 6.40738876e+00 7 2.39588011e+01 2.78204352e+01 1.08222137e+01 | 2.39588011e+01 2.78204352e+01 1.08222137e+01 8 1.37184726e+01 -2.08127333e+01 -1.43650002e+01 | 1.37184726e+01 -2.08127333e+01 -1.43650002e+01 9 -1.65898222e+01 1.62831255e+01 -2.86460229e+00 | -1.65898222e+01 1.62831255e+01 -2.86460229e+00 10 -2.10874515e+01 -2.32908274e+01 6.40738876e+00 | -2.10874515e+01 -2.32908274e+01 6.40738876e+00 11 2.39588011e+01 2.78204352e+01 1.08222137e+01 | 2.39588011e+01 2.78204352e+01 1.08222137e+01 12 1.37184726e+01 -2.08127333e+01 -1.43650002e+01 | 1.37184726e+01 -2.08127333e+01 -1.43650002e+01 13 -1.65898222e+01 1.62831255e+01 -2.86460229e+00 | -1.65898222e+01 1.62831255e+01 -2.86460229e+00 14 -2.10874515e+01 -2.32908274e+01 6.40738876e+00 | -2.10874515e+01 -2.32908274e+01 6.40738876e+00 15 2.39588011e+01 2.78204352e+01 1.08222137e+01 | 2.39588011e+01 2.78204352e+01 1.08222137e+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)) = 0.7082181529989569 2^p V(r_1,...,r_N) = 0.7082181529989509 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 1.06375703e+01 -1.96013697e+01 -1.19962360e+01 | 1.06375703e+01 -1.96013697e+01 -1.19962360e+01 1 -1.32590273e+01 1.63685012e+01 -1.06573501e+01 | -1.32590273e+01 1.63685012e+01 -1.06573501e+01 2 -1.17865248e+01 -1.43646378e+01 1.07203965e+01 | -1.17865248e+01 -1.43646378e+01 1.07203965e+01 3 1.44079818e+01 1.75975063e+01 1.19331896e+01 | 1.44079818e+01 1.75975063e+01 1.19331896e+01 4 1.06375703e+01 -1.96013697e+01 -1.19962360e+01 | 1.06375703e+01 -1.96013697e+01 -1.19962360e+01 5 -1.32590273e+01 1.63685012e+01 -1.06573501e+01 | -1.32590273e+01 1.63685012e+01 -1.06573501e+01 6 -1.17865248e+01 -1.43646378e+01 1.07203965e+01 | -1.17865248e+01 -1.43646378e+01 1.07203965e+01 7 1.44079818e+01 1.75975063e+01 1.19331896e+01 | 1.44079818e+01 1.75975063e+01 1.19331896e+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)) = 12.51607556442097 2^p V(r_1,...,r_N) = 12.51607556442099 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 -1.29482674e+01 -7.01401677e-01 -4.77399276e+00 | -1.29482674e+01 -7.01401677e-01 -4.77399276e+00 1 1.11809570e+01 -2.25297304e+01 1.76830406e+01 | 1.11809570e+01 -2.25297304e+01 1.76830406e+01 2 1.61146516e+01 2.46667253e+01 -2.28113978e+01 | 1.61146516e+01 2.46667253e+01 -2.28113978e+01 3 -1.43473411e+01 -1.43559322e+00 9.90234996e+00 | -1.43473411e+01 -1.43559322e+00 9.90234996e+00 4 -1.29482674e+01 -7.01401677e-01 -4.77399276e+00 | -1.29482674e+01 -7.01401677e-01 -4.77399276e+00 5 1.11809570e+01 -2.25297304e+01 1.76830406e+01 | 1.11809570e+01 -2.25297304e+01 1.76830406e+01 6 1.61146516e+01 2.46667253e+01 -2.28113978e+01 | 1.61146516e+01 2.46667253e+01 -2.28113978e+01 7 -1.43473411e+01 -1.43559322e+00 9.90234996e+00 | -1.43473411e+01 -1.43559322e+00 9.90234996e+00 8 -1.29482674e+01 -7.01401677e-01 -4.77399276e+00 | -1.29482674e+01 -7.01401677e-01 -4.77399276e+00 9 1.11809570e+01 -2.25297304e+01 1.76830406e+01 | 1.11809570e+01 -2.25297304e+01 1.76830406e+01 10 1.61146516e+01 2.46667253e+01 -2.28113978e+01 | 1.61146516e+01 2.46667253e+01 -2.28113978e+01 11 -1.43473411e+01 -1.43559322e+00 9.90234996e+00 | -1.43473411e+01 -1.43559322e+00 9.90234996e+00 12 -1.29482674e+01 -7.01401677e-01 -4.77399276e+00 | -1.29482674e+01 -7.01401677e-01 -4.77399276e+00 13 1.11809570e+01 -2.25297304e+01 1.76830406e+01 | 1.11809570e+01 -2.25297304e+01 1.76830406e+01 14 1.61146516e+01 2.46667253e+01 -2.28113978e+01 | 1.61146516e+01 2.46667253e+01 -2.28113978e+01 15 -1.43473411e+01 -1.43559322e+00 9.90234996e+00 | -1.43473411e+01 -1.43559322e+00 9.90234996e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTF (Configuration in file "config-Fe-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6.587931526278408 2^p V(r_1,...,r_N) = 6.587931526278421 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 -2.68413483e+01 -1.41932494e+00 -2.15827529e+01 | -2.68413483e+01 -1.41932494e+00 -2.15827529e+01 1 1.28484575e+01 6.48513461e+00 -1.40607821e+01 | 1.28484575e+01 6.48513461e+00 -1.40607821e+01 2 2.83938985e+01 1.61590046e+00 2.43447638e+01 | 2.83938985e+01 1.61590046e+00 2.43447638e+01 3 -1.44010077e+01 -6.68171013e+00 1.12987712e+01 | -1.44010077e+01 -6.68171013e+00 1.12987712e+01 4 -2.68413483e+01 -1.41932494e+00 -2.15827529e+01 | -2.68413483e+01 -1.41932494e+00 -2.15827529e+01 5 1.28484575e+01 6.48513461e+00 -1.40607821e+01 | 1.28484575e+01 6.48513461e+00 -1.40607821e+01 6 2.83938985e+01 1.61590046e+00 2.43447638e+01 | 2.83938985e+01 1.61590046e+00 2.43447638e+01 7 -1.44010077e+01 -6.68171013e+00 1.12987712e+01 | -1.44010077e+01 -6.68171013e+00 1.12987712e+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)) = 29.814866806906444 2^p V(r_1,...,r_N) = 29.81486680690646 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 -3.26965651e+01 -1.91896500e+01 2.76275876e+01 | -3.26965651e+01 -1.91896500e+01 2.76275876e+01 1 2.42524981e+01 1.92592064e+01 -1.69320391e+01 | 2.42524981e+01 1.92592064e+01 -1.69320391e+01 2 5.09614413e+01 -3.13066707e+01 -1.47227028e+01 | 5.09614413e+01 -3.13066707e+01 -1.47227028e+01 3 -4.25173744e+01 3.12371143e+01 4.02715426e+00 | -4.25173744e+01 3.12371143e+01 4.02715426e+00 4 -3.26965651e+01 -1.91896500e+01 2.76275876e+01 | -3.26965651e+01 -1.91896500e+01 2.76275876e+01 5 2.42524981e+01 1.92592064e+01 -1.69320391e+01 | 2.42524981e+01 1.92592064e+01 -1.69320391e+01 6 5.09614413e+01 -3.13066707e+01 -1.47227028e+01 | 5.09614413e+01 -3.13066707e+01 -1.47227028e+01 7 -4.25173744e+01 3.12371143e+01 4.02715426e+00 | -4.25173744e+01 3.12371143e+01 4.02715426e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTT (Configuration in file "config-H-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)) = -27.52597330502802 2^p V(r_1,...,r_N) = -27.52597330502809 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 3.37063571e+00 1.33247669e+00 1.01587132e+00 | 3.37063571e+00 1.33247669e+00 1.01587132e+00 1 -9.81315693e-03 1.94314039e+00 3.03995289e+00 | -9.81315693e-03 1.94314039e+00 3.03995289e+00 2 -3.10193399e+00 -4.73101314e-01 -3.34583193e+00 | -3.10193399e+00 -4.73101314e-01 -3.34583193e+00 3 -2.58888565e-01 -2.80251578e+00 -7.09992274e-01 | -2.58888565e-01 -2.80251578e+00 -7.09992274e-01 4 3.37063571e+00 1.33247669e+00 1.01587132e+00 | 3.37063571e+00 1.33247669e+00 1.01587132e+00 5 -9.81315693e-03 1.94314039e+00 3.03995289e+00 | -9.81315693e-03 1.94314039e+00 3.03995289e+00 6 -3.10193399e+00 -4.73101314e-01 -3.34583193e+00 | -3.10193399e+00 -4.73101314e-01 -3.34583193e+00 7 -2.58888565e-01 -2.80251578e+00 -7.09992274e-01 | -2.58888565e-01 -2.80251578e+00 -7.09992274e-01 8 3.37063571e+00 1.33247669e+00 1.01587132e+00 | 3.37063571e+00 1.33247669e+00 1.01587132e+00 9 -9.81315693e-03 1.94314039e+00 3.03995289e+00 | -9.81315693e-03 1.94314039e+00 3.03995289e+00 10 -3.10193399e+00 -4.73101314e-01 -3.34583193e+00 | -3.10193399e+00 -4.73101314e-01 -3.34583193e+00 11 -2.58888565e-01 -2.80251578e+00 -7.09992274e-01 | -2.58888565e-01 -2.80251578e+00 -7.09992274e-01 12 3.37063571e+00 1.33247669e+00 1.01587132e+00 | 3.37063571e+00 1.33247669e+00 1.01587132e+00 13 -9.81315693e-03 1.94314039e+00 3.03995289e+00 | -9.81315693e-03 1.94314039e+00 3.03995289e+00 14 -3.10193399e+00 -4.73101314e-01 -3.34583193e+00 | -3.10193399e+00 -4.73101314e-01 -3.34583193e+00 15 -2.58888565e-01 -2.80251578e+00 -7.09992274e-01 | -2.58888565e-01 -2.80251578e+00 -7.09992274e-01 16 3.37063571e+00 1.33247669e+00 1.01587132e+00 | 3.37063571e+00 1.33247669e+00 1.01587132e+00 17 -9.81315693e-03 1.94314039e+00 3.03995289e+00 | -9.81315693e-03 1.94314039e+00 3.03995289e+00 18 -3.10193399e+00 -4.73101314e-01 -3.34583193e+00 | -3.10193399e+00 -4.73101314e-01 -3.34583193e+00 19 -2.58888565e-01 -2.80251578e+00 -7.09992274e-01 | -2.58888565e-01 -2.80251578e+00 -7.09992274e-01 20 3.37063571e+00 1.33247669e+00 1.01587132e+00 | 3.37063571e+00 1.33247669e+00 1.01587132e+00 21 -9.81315693e-03 1.94314039e+00 3.03995289e+00 | -9.81315693e-03 1.94314039e+00 3.03995289e+00 22 -3.10193399e+00 -4.73101314e-01 -3.34583193e+00 | -3.10193399e+00 -4.73101314e-01 -3.34583193e+00 23 -2.58888565e-01 -2.80251578e+00 -7.09992274e-01 | -2.58888565e-01 -2.80251578e+00 -7.09992274e-01 24 3.37063571e+00 1.33247669e+00 1.01587132e+00 | 3.37063571e+00 1.33247669e+00 1.01587132e+00 25 -9.81315693e-03 1.94314039e+00 3.03995289e+00 | -9.81315693e-03 1.94314039e+00 3.03995289e+00 26 -3.10193399e+00 -4.73101314e-01 -3.34583193e+00 | -3.10193399e+00 -4.73101314e-01 -3.34583193e+00 27 -2.58888565e-01 -2.80251578e+00 -7.09992274e-01 | -2.58888565e-01 -2.80251578e+00 -7.09992274e-01 28 3.37063571e+00 1.33247669e+00 1.01587132e+00 | 3.37063571e+00 1.33247669e+00 1.01587132e+00 29 -9.81315693e-03 1.94314039e+00 3.03995289e+00 | -9.81315693e-03 1.94314039e+00 3.03995289e+00 30 -3.10193399e+00 -4.73101314e-01 -3.34583193e+00 | -3.10193399e+00 -4.73101314e-01 -3.34583193e+00 31 -2.58888565e-01 -2.80251578e+00 -7.09992274e-01 | -2.58888565e-01 -2.80251578e+00 -7.09992274e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTF (Configuration in file "config-H-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)) = -22.59751907871827 2^p V(r_1,...,r_N) = -22.59751907871826 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 1.72184387e+00 -2.48899606e+00 3.36179092e+00 | 1.72184387e+00 -2.48899606e+00 3.36179092e+00 1 -2.15582842e+00 2.68336264e+00 3.77882149e+00 | -2.15582842e+00 2.68336264e+00 3.77882149e+00 2 1.57959999e+00 -2.96759933e+00 -3.50384169e+00 | 1.57959999e+00 -2.96759933e+00 -3.50384169e+00 3 -1.14561544e+00 2.77323275e+00 -3.63677072e+00 | -1.14561544e+00 2.77323275e+00 -3.63677072e+00 4 1.72184387e+00 -2.48899606e+00 3.36179092e+00 | 1.72184387e+00 -2.48899606e+00 3.36179092e+00 5 -2.15582842e+00 2.68336264e+00 3.77882149e+00 | -2.15582842e+00 2.68336264e+00 3.77882149e+00 6 1.57959999e+00 -2.96759933e+00 -3.50384169e+00 | 1.57959999e+00 -2.96759933e+00 -3.50384169e+00 7 -1.14561544e+00 2.77323275e+00 -3.63677072e+00 | -1.14561544e+00 2.77323275e+00 -3.63677072e+00 8 1.72184387e+00 -2.48899606e+00 3.36179092e+00 | 1.72184387e+00 -2.48899606e+00 3.36179092e+00 9 -2.15582842e+00 2.68336264e+00 3.77882149e+00 | -2.15582842e+00 2.68336264e+00 3.77882149e+00 10 1.57959999e+00 -2.96759933e+00 -3.50384169e+00 | 1.57959999e+00 -2.96759933e+00 -3.50384169e+00 11 -1.14561544e+00 2.77323275e+00 -3.63677072e+00 | -1.14561544e+00 2.77323275e+00 -3.63677072e+00 12 1.72184387e+00 -2.48899606e+00 3.36179092e+00 | 1.72184387e+00 -2.48899606e+00 3.36179092e+00 13 -2.15582842e+00 2.68336264e+00 3.77882149e+00 | -2.15582842e+00 2.68336264e+00 3.77882149e+00 14 1.57959999e+00 -2.96759933e+00 -3.50384169e+00 | 1.57959999e+00 -2.96759933e+00 -3.50384169e+00 15 -1.14561544e+00 2.77323275e+00 -3.63677072e+00 | -1.14561544e+00 2.77323275e+00 -3.63677072e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFT (Configuration in file "config-H-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)) = -17.989092180810605 2^p V(r_1,...,r_N) = -17.989092180810626 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 -5.29883486e-01 4.36523204e+00 -4.62816404e+00 | -5.29883486e-01 4.36523204e+00 -4.62816404e+00 1 -1.82944749e+00 -4.39261369e+00 -4.16906660e+00 | -1.82944749e+00 -4.39261369e+00 -4.16906660e+00 2 5.40198063e-01 4.15038024e+00 4.47790231e+00 | 5.40198063e-01 4.15038024e+00 4.47790231e+00 3 1.81913292e+00 -4.12299859e+00 4.31932833e+00 | 1.81913292e+00 -4.12299859e+00 4.31932833e+00 4 -5.29883486e-01 4.36523204e+00 -4.62816404e+00 | -5.29883486e-01 4.36523204e+00 -4.62816404e+00 5 -1.82944749e+00 -4.39261369e+00 -4.16906660e+00 | -1.82944749e+00 -4.39261369e+00 -4.16906660e+00 6 5.40198063e-01 4.15038024e+00 4.47790231e+00 | 5.40198063e-01 4.15038024e+00 4.47790231e+00 7 1.81913292e+00 -4.12299859e+00 4.31932833e+00 | 1.81913292e+00 -4.12299859e+00 4.31932833e+00 8 -5.29883486e-01 4.36523204e+00 -4.62816404e+00 | -5.29883486e-01 4.36523204e+00 -4.62816404e+00 9 -1.82944749e+00 -4.39261369e+00 -4.16906660e+00 | -1.82944749e+00 -4.39261369e+00 -4.16906660e+00 10 5.40198063e-01 4.15038024e+00 4.47790231e+00 | 5.40198063e-01 4.15038024e+00 4.47790231e+00 11 1.81913292e+00 -4.12299859e+00 4.31932833e+00 | 1.81913292e+00 -4.12299859e+00 4.31932833e+00 12 -5.29883486e-01 4.36523204e+00 -4.62816404e+00 | -5.29883486e-01 4.36523204e+00 -4.62816404e+00 13 -1.82944749e+00 -4.39261369e+00 -4.16906660e+00 | -1.82944749e+00 -4.39261369e+00 -4.16906660e+00 14 5.40198063e-01 4.15038024e+00 4.47790231e+00 | 5.40198063e-01 4.15038024e+00 4.47790231e+00 15 1.81913292e+00 -4.12299859e+00 4.31932833e+00 | 1.81913292e+00 -4.12299859e+00 4.31932833e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFF (Configuration in file "config-H-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)) = -5.499191386820545 2^p V(r_1,...,r_N) = -5.499191386820549 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 -1.33087871e+00 2.44873618e+00 5.18833879e+00 | -1.33087871e+00 2.44873618e+00 5.18833879e+00 1 -2.74372106e+00 -1.09343612e+00 3.13688196e+00 | -2.74372106e+00 -1.09343612e+00 3.13688196e+00 2 1.38198295e+00 2.36238383e+00 -3.35335670e+00 | 1.38198295e+00 2.36238383e+00 -3.35335670e+00 3 2.69261682e+00 -3.71768389e+00 -4.97186405e+00 | 2.69261682e+00 -3.71768389e+00 -4.97186405e+00 4 -1.33087871e+00 2.44873618e+00 5.18833879e+00 | -1.33087871e+00 2.44873618e+00 5.18833879e+00 5 -2.74372106e+00 -1.09343612e+00 3.13688196e+00 | -2.74372106e+00 -1.09343612e+00 3.13688196e+00 6 1.38198295e+00 2.36238383e+00 -3.35335670e+00 | 1.38198295e+00 2.36238383e+00 -3.35335670e+00 7 2.69261682e+00 -3.71768389e+00 -4.97186405e+00 | 2.69261682e+00 -3.71768389e+00 -4.97186405e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTT (Configuration in file "config-H-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)) = -10.431731518094907 2^p V(r_1,...,r_N) = -10.431731518094903 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 4.40805118e+00 -2.12934519e+00 1.57496454e+00 | 4.40805118e+00 -2.12934519e+00 1.57496454e+00 1 -4.73640237e+00 3.06870202e+00 3.35992349e+00 | -4.73640237e+00 3.06870202e+00 3.35992349e+00 2 -3.93129339e+00 -8.92521191e-01 -2.66491011e+00 | -3.93129339e+00 -8.92521191e-01 -2.66491011e+00 3 4.25964458e+00 -4.68356372e-02 -2.26997793e+00 | 4.25964458e+00 -4.68356372e-02 -2.26997793e+00 4 4.40805118e+00 -2.12934519e+00 1.57496454e+00 | 4.40805118e+00 -2.12934519e+00 1.57496454e+00 5 -4.73640237e+00 3.06870202e+00 3.35992349e+00 | -4.73640237e+00 3.06870202e+00 3.35992349e+00 6 -3.93129339e+00 -8.92521191e-01 -2.66491011e+00 | -3.93129339e+00 -8.92521191e-01 -2.66491011e+00 7 4.25964458e+00 -4.68356372e-02 -2.26997793e+00 | 4.25964458e+00 -4.68356372e-02 -2.26997793e+00 8 4.40805118e+00 -2.12934519e+00 1.57496454e+00 | 4.40805118e+00 -2.12934519e+00 1.57496454e+00 9 -4.73640237e+00 3.06870202e+00 3.35992349e+00 | -4.73640237e+00 3.06870202e+00 3.35992349e+00 10 -3.93129339e+00 -8.92521191e-01 -2.66491011e+00 | -3.93129339e+00 -8.92521191e-01 -2.66491011e+00 11 4.25964458e+00 -4.68356372e-02 -2.26997793e+00 | 4.25964458e+00 -4.68356372e-02 -2.26997793e+00 12 4.40805118e+00 -2.12934519e+00 1.57496454e+00 | 4.40805118e+00 -2.12934519e+00 1.57496454e+00 13 -4.73640237e+00 3.06870202e+00 3.35992349e+00 | -4.73640237e+00 3.06870202e+00 3.35992349e+00 14 -3.93129339e+00 -8.92521191e-01 -2.66491011e+00 | -3.93129339e+00 -8.92521191e-01 -2.66491011e+00 15 4.25964458e+00 -4.68356372e-02 -2.26997793e+00 | 4.25964458e+00 -4.68356372e-02 -2.26997793e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTF (Configuration in file "config-H-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)) = -10.27495086715955 2^p V(r_1,...,r_N) = -10.274950867159552 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 4.06688404e+00 -1.54832699e+00 4.05285701e+00 | 4.06688404e+00 -1.54832699e+00 4.05285701e+00 1 -4.36141497e+00 6.93377689e-01 3.42714717e+00 | -4.36141497e+00 6.93377689e-01 3.42714717e+00 2 -3.89206987e+00 1.95031544e+00 -3.56326570e+00 | -3.89206987e+00 1.95031544e+00 -3.56326570e+00 3 4.18660080e+00 -1.09536614e+00 -3.91673848e+00 | 4.18660080e+00 -1.09536614e+00 -3.91673848e+00 4 4.06688404e+00 -1.54832699e+00 4.05285701e+00 | 4.06688404e+00 -1.54832699e+00 4.05285701e+00 5 -4.36141497e+00 6.93377689e-01 3.42714717e+00 | -4.36141497e+00 6.93377689e-01 3.42714717e+00 6 -3.89206987e+00 1.95031544e+00 -3.56326570e+00 | -3.89206987e+00 1.95031544e+00 -3.56326570e+00 7 4.18660080e+00 -1.09536614e+00 -3.91673848e+00 | 4.18660080e+00 -1.09536614e+00 -3.91673848e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FFT (Configuration in file "config-H-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.824005351820397 2^p V(r_1,...,r_N) = -4.824005351820395 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 3.92493055e+00 4.37739878e+00 -2.01016178e+00 | 3.92493055e+00 4.37739878e+00 -2.01016178e+00 1 -5.25203316e+00 -3.83068177e+00 -2.25892832e+00 | -5.25203316e+00 -3.83068177e+00 -2.25892832e+00 2 -1.98667381e+00 1.61758022e+00 2.25829251e+00 | -1.98667381e+00 1.61758022e+00 2.25829251e+00 3 3.31377642e+00 -2.16429723e+00 2.01079760e+00 | 3.31377642e+00 -2.16429723e+00 2.01079760e+00 4 3.92493055e+00 4.37739878e+00 -2.01016178e+00 | 3.92493055e+00 4.37739878e+00 -2.01016178e+00 5 -5.25203316e+00 -3.83068177e+00 -2.25892832e+00 | -5.25203316e+00 -3.83068177e+00 -2.25892832e+00 6 -1.98667381e+00 1.61758022e+00 2.25829251e+00 | -1.98667381e+00 1.61758022e+00 2.25829251e+00 7 3.31377642e+00 -2.16429723e+00 2.01079760e+00 | 3.31377642e+00 -2.16429723e+00 2.01079760e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe H, PBC = TTT (Configuration in file "config-FeH-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)) = -49.512491777355166 2^p V(r_1,...,r_N) = -49.51249177735513 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 -1.53214434e+01 1.63159559e+01 -2.36925928e+00 | -1.53214434e+01 1.63159559e+01 -2.36925928e+00 1 1.51551543e+01 -1.69131716e+01 1.77745073e+00 | 1.51551543e+01 -1.69131716e+01 1.77745073e+00 2 1.80439305e-01 3.08166039e-01 6.91761839e-01 | 1.80439305e-01 3.08166039e-01 6.91761839e-01 3 -1.41502119e-02 2.89049652e-01 -9.99532918e-02 | -1.41502119e-02 2.89049652e-01 -9.99532918e-02 4 -1.53214434e+01 1.63159559e+01 -2.36925928e+00 | -1.53214434e+01 1.63159559e+01 -2.36925928e+00 5 1.51551543e+01 -1.69131716e+01 1.77745073e+00 | 1.51551543e+01 -1.69131716e+01 1.77745073e+00 6 1.80439305e-01 3.08166039e-01 6.91761839e-01 | 1.80439305e-01 3.08166039e-01 6.91761839e-01 7 -1.41502119e-02 2.89049652e-01 -9.99532918e-02 | -1.41502119e-02 2.89049652e-01 -9.99532918e-02 8 -1.53214434e+01 1.63159559e+01 -2.36925928e+00 | -1.53214434e+01 1.63159559e+01 -2.36925928e+00 9 1.51551543e+01 -1.69131716e+01 1.77745073e+00 | 1.51551543e+01 -1.69131716e+01 1.77745073e+00 10 1.80439305e-01 3.08166039e-01 6.91761839e-01 | 1.80439305e-01 3.08166039e-01 6.91761839e-01 11 -1.41502119e-02 2.89049652e-01 -9.99532918e-02 | -1.41502119e-02 2.89049652e-01 -9.99532918e-02 12 -1.53214434e+01 1.63159559e+01 -2.36925928e+00 | -1.53214434e+01 1.63159559e+01 -2.36925928e+00 13 1.51551543e+01 -1.69131716e+01 1.77745073e+00 | 1.51551543e+01 -1.69131716e+01 1.77745073e+00 14 1.80439305e-01 3.08166039e-01 6.91761839e-01 | 1.80439305e-01 3.08166039e-01 6.91761839e-01 15 -1.41502119e-02 2.89049652e-01 -9.99532918e-02 | -1.41502119e-02 2.89049652e-01 -9.99532918e-02 16 -1.53214434e+01 1.63159559e+01 -2.36925928e+00 | -1.53214434e+01 1.63159559e+01 -2.36925928e+00 17 1.51551543e+01 -1.69131716e+01 1.77745073e+00 | 1.51551543e+01 -1.69131716e+01 1.77745073e+00 18 1.80439305e-01 3.08166039e-01 6.91761839e-01 | 1.80439305e-01 3.08166039e-01 6.91761839e-01 19 -1.41502119e-02 2.89049652e-01 -9.99532918e-02 | -1.41502119e-02 2.89049652e-01 -9.99532918e-02 20 -1.53214434e+01 1.63159559e+01 -2.36925928e+00 | -1.53214434e+01 1.63159559e+01 -2.36925928e+00 21 1.51551543e+01 -1.69131716e+01 1.77745073e+00 | 1.51551543e+01 -1.69131716e+01 1.77745073e+00 22 1.80439305e-01 3.08166039e-01 6.91761839e-01 | 1.80439305e-01 3.08166039e-01 6.91761839e-01 23 -1.41502119e-02 2.89049652e-01 -9.99532918e-02 | -1.41502119e-02 2.89049652e-01 -9.99532918e-02 24 -1.53214434e+01 1.63159559e+01 -2.36925928e+00 | -1.53214434e+01 1.63159559e+01 -2.36925928e+00 25 1.51551543e+01 -1.69131716e+01 1.77745073e+00 | 1.51551543e+01 -1.69131716e+01 1.77745073e+00 26 1.80439305e-01 3.08166039e-01 6.91761839e-01 | 1.80439305e-01 3.08166039e-01 6.91761839e-01 27 -1.41502119e-02 2.89049652e-01 -9.99532918e-02 | -1.41502119e-02 2.89049652e-01 -9.99532918e-02 28 -1.53214434e+01 1.63159559e+01 -2.36925928e+00 | -1.53214434e+01 1.63159559e+01 -2.36925928e+00 29 1.51551543e+01 -1.69131716e+01 1.77745073e+00 | 1.51551543e+01 -1.69131716e+01 1.77745073e+00 30 1.80439305e-01 3.08166039e-01 6.91761839e-01 | 1.80439305e-01 3.08166039e-01 6.91761839e-01 31 -1.41502119e-02 2.89049652e-01 -9.99532918e-02 | -1.41502119e-02 2.89049652e-01 -9.99532918e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe H, PBC = TTF (Configuration in file "config-FeH-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)) = -39.68958323359846 2^p V(r_1,...,r_N) = -39.68958323359854 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 2.32486032e-02 -1.08776429e-01 2.38283968e-01 | 2.32486032e-02 -1.08776429e-01 2.38283968e-01 1 9.57254224e-01 -4.16032242e-02 -2.00503151e+00 | 9.57254224e-01 -4.16032242e-02 -2.00503151e+00 2 -1.55717519e-01 -2.67014066e-01 -2.86480838e-01 | -1.55717519e-01 -2.67014066e-01 -2.86480838e-01 3 -8.24785309e-01 4.17393719e-01 2.05322838e+00 | -8.24785309e-01 4.17393719e-01 2.05322838e+00 4 2.32486032e-02 -1.08776429e-01 2.38283968e-01 | 2.32486032e-02 -1.08776429e-01 2.38283968e-01 5 9.57254224e-01 -4.16032242e-02 -2.00503151e+00 | 9.57254224e-01 -4.16032242e-02 -2.00503151e+00 6 -1.55717519e-01 -2.67014066e-01 -2.86480838e-01 | -1.55717519e-01 -2.67014066e-01 -2.86480838e-01 7 -8.24785309e-01 4.17393719e-01 2.05322838e+00 | -8.24785309e-01 4.17393719e-01 2.05322838e+00 8 2.32486032e-02 -1.08776429e-01 2.38283968e-01 | 2.32486032e-02 -1.08776429e-01 2.38283968e-01 9 9.57254224e-01 -4.16032242e-02 -2.00503151e+00 | 9.57254224e-01 -4.16032242e-02 -2.00503151e+00 10 -1.55717519e-01 -2.67014066e-01 -2.86480838e-01 | -1.55717519e-01 -2.67014066e-01 -2.86480838e-01 11 -8.24785309e-01 4.17393719e-01 2.05322838e+00 | -8.24785309e-01 4.17393719e-01 2.05322838e+00 12 2.32486032e-02 -1.08776429e-01 2.38283968e-01 | 2.32486032e-02 -1.08776429e-01 2.38283968e-01 13 9.57254224e-01 -4.16032242e-02 -2.00503151e+00 | 9.57254224e-01 -4.16032242e-02 -2.00503151e+00 14 -1.55717519e-01 -2.67014066e-01 -2.86480838e-01 | -1.55717519e-01 -2.67014066e-01 -2.86480838e-01 15 -8.24785309e-01 4.17393719e-01 2.05322838e+00 | -8.24785309e-01 4.17393719e-01 2.05322838e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe H, PBC = TFT (Configuration in file "config-FeH-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)) = -32.63606602060485 2^p V(r_1,...,r_N) = -32.636066020604886 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 9.72221132e-02 -1.45597635e-01 -1.47025805e-01 | 9.72221132e-02 -1.45597635e-01 -1.47025805e-01 1 7.93373727e-03 5.87280337e-01 2.63776290e-01 | 7.93373727e-03 5.87280337e-01 2.63776290e-01 2 7.89191743e+00 -1.07080562e+01 1.86443704e+00 | 7.89191743e+00 -1.07080562e+01 1.86443704e+00 3 -7.99707328e+00 1.02663735e+01 -1.98118753e+00 | -7.99707328e+00 1.02663735e+01 -1.98118753e+00 4 9.72221132e-02 -1.45597635e-01 -1.47025805e-01 | 9.72221132e-02 -1.45597635e-01 -1.47025805e-01 5 7.93373727e-03 5.87280337e-01 2.63776290e-01 | 7.93373727e-03 5.87280337e-01 2.63776290e-01 6 7.89191743e+00 -1.07080562e+01 1.86443704e+00 | 7.89191743e+00 -1.07080562e+01 1.86443704e+00 7 -7.99707328e+00 1.02663735e+01 -1.98118753e+00 | -7.99707328e+00 1.02663735e+01 -1.98118753e+00 8 9.72221132e-02 -1.45597635e-01 -1.47025805e-01 | 9.72221132e-02 -1.45597635e-01 -1.47025805e-01 9 7.93373727e-03 5.87280337e-01 2.63776290e-01 | 7.93373727e-03 5.87280337e-01 2.63776290e-01 10 7.89191743e+00 -1.07080562e+01 1.86443704e+00 | 7.89191743e+00 -1.07080562e+01 1.86443704e+00 11 -7.99707328e+00 1.02663735e+01 -1.98118753e+00 | -7.99707328e+00 1.02663735e+01 -1.98118753e+00 12 9.72221132e-02 -1.45597635e-01 -1.47025805e-01 | 9.72221132e-02 -1.45597635e-01 -1.47025805e-01 13 7.93373727e-03 5.87280337e-01 2.63776290e-01 | 7.93373727e-03 5.87280337e-01 2.63776290e-01 14 7.89191743e+00 -1.07080562e+01 1.86443704e+00 | 7.89191743e+00 -1.07080562e+01 1.86443704e+00 15 -7.99707328e+00 1.02663735e+01 -1.98118753e+00 | -7.99707328e+00 1.02663735e+01 -1.98118753e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe H, PBC = TFF (Configuration in file "config-FeH-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)) = -17.372788632636375 2^p V(r_1,...,r_N) = -17.372788632636347 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 -4.67562395e-01 1.21883696e+00 1.09233034e+00 | -4.67562395e-01 1.21883696e+00 1.09233034e+00 1 1.51495247e+00 -1.98238416e+00 -7.91152477e-01 | 1.51495247e+00 -1.98238416e+00 -7.91152477e-01 2 6.19542324e-01 2.01047203e+00 -1.55060223e+00 | 6.19542324e-01 2.01047203e+00 -1.55060223e+00 3 -1.66693240e+00 -1.24692484e+00 1.24942436e+00 | -1.66693240e+00 -1.24692484e+00 1.24942436e+00 4 -4.67562395e-01 1.21883696e+00 1.09233034e+00 | -4.67562395e-01 1.21883696e+00 1.09233034e+00 5 1.51495247e+00 -1.98238416e+00 -7.91152477e-01 | 1.51495247e+00 -1.98238416e+00 -7.91152477e-01 6 6.19542324e-01 2.01047203e+00 -1.55060223e+00 | 6.19542324e-01 2.01047203e+00 -1.55060223e+00 7 -1.66693240e+00 -1.24692484e+00 1.24942436e+00 | -1.66693240e+00 -1.24692484e+00 1.24942436e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe H, PBC = FTT (Configuration in file "config-FeH-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)) = -33.04043936414899 2^p V(r_1,...,r_N) = -33.040439364149115 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 1.25434911e+00 7.33567441e-01 2.44832616e-01 | 1.25434911e+00 7.33567441e-01 2.44832616e-01 1 -1.43805208e+00 5.55481048e+00 -7.22610159e+00 | -1.43805208e+00 5.55481048e+00 -7.22610159e+00 2 -1.54144315e+00 -5.54883244e+00 7.27503086e+00 | -1.54144315e+00 -5.54883244e+00 7.27503086e+00 3 1.72514612e+00 -7.39545477e-01 -2.93761890e-01 | 1.72514612e+00 -7.39545477e-01 -2.93761890e-01 4 1.25434911e+00 7.33567441e-01 2.44832616e-01 | 1.25434911e+00 7.33567441e-01 2.44832616e-01 5 -1.43805208e+00 5.55481048e+00 -7.22610159e+00 | -1.43805208e+00 5.55481048e+00 -7.22610159e+00 6 -1.54144315e+00 -5.54883244e+00 7.27503086e+00 | -1.54144315e+00 -5.54883244e+00 7.27503086e+00 7 1.72514612e+00 -7.39545477e-01 -2.93761890e-01 | 1.72514612e+00 -7.39545477e-01 -2.93761890e-01 8 1.25434911e+00 7.33567441e-01 2.44832616e-01 | 1.25434911e+00 7.33567441e-01 2.44832616e-01 9 -1.43805208e+00 5.55481048e+00 -7.22610159e+00 | -1.43805208e+00 5.55481048e+00 -7.22610159e+00 10 -1.54144315e+00 -5.54883244e+00 7.27503086e+00 | -1.54144315e+00 -5.54883244e+00 7.27503086e+00 11 1.72514612e+00 -7.39545477e-01 -2.93761890e-01 | 1.72514612e+00 -7.39545477e-01 -2.93761890e-01 12 1.25434911e+00 7.33567441e-01 2.44832616e-01 | 1.25434911e+00 7.33567441e-01 2.44832616e-01 13 -1.43805208e+00 5.55481048e+00 -7.22610159e+00 | -1.43805208e+00 5.55481048e+00 -7.22610159e+00 14 -1.54144315e+00 -5.54883244e+00 7.27503086e+00 | -1.54144315e+00 -5.54883244e+00 7.27503086e+00 15 1.72514612e+00 -7.39545477e-01 -2.93761890e-01 | 1.72514612e+00 -7.39545477e-01 -2.93761890e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe H, PBC = FTF (Configuration in file "config-FeH-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)) = -18.10744860778324 2^p V(r_1,...,r_N) = -18.10744860778323 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 1.29561429e+00 1.53923986e-02 1.05136084e+00 | 1.29561429e+00 1.53923986e-02 1.05136084e+00 1 1.50002989e+00 -1.09056838e+00 -5.52644658e+00 | 1.50002989e+00 -1.09056838e+00 -5.52644658e+00 2 -7.69616775e-01 1.31134280e+00 2.92176367e+00 | -7.69616775e-01 1.31134280e+00 2.92176367e+00 3 -2.02602740e+00 -2.36166816e-01 1.55332207e+00 | -2.02602740e+00 -2.36166816e-01 1.55332207e+00 4 1.29561429e+00 1.53923986e-02 1.05136084e+00 | 1.29561429e+00 1.53923986e-02 1.05136084e+00 5 1.50002989e+00 -1.09056838e+00 -5.52644658e+00 | 1.50002989e+00 -1.09056838e+00 -5.52644658e+00 6 -7.69616775e-01 1.31134280e+00 2.92176367e+00 | -7.69616775e-01 1.31134280e+00 2.92176367e+00 7 -2.02602740e+00 -2.36166816e-01 1.55332207e+00 | -2.02602740e+00 -2.36166816e-01 1.55332207e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe H, PBC = FFT (Configuration in file "config-FeH-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)) = -11.332707906287323 2^p V(r_1,...,r_N) = -11.332707906287322 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 -3.77965687e+00 -5.86646769e+00 -4.12079138e+00 | -3.77965687e+00 -5.86646769e+00 -4.12079138e+00 1 3.58809918e+00 3.07560959e+00 -2.40041726e+00 | 3.58809918e+00 3.07560959e+00 -2.40041726e+00 2 1.17628824e+01 -1.03072273e+01 3.96721754e+00 | 1.17628824e+01 -1.03072273e+01 3.96721754e+00 3 -1.15713247e+01 1.30980854e+01 2.55399109e+00 | -1.15713247e+01 1.30980854e+01 2.55399109e+00 4 -3.77965687e+00 -5.86646769e+00 -4.12079138e+00 | -3.77965687e+00 -5.86646769e+00 -4.12079138e+00 5 3.58809918e+00 3.07560959e+00 -2.40041726e+00 | 3.58809918e+00 3.07560959e+00 -2.40041726e+00 6 1.17628824e+01 -1.03072273e+01 3.96721754e+00 | 1.17628824e+01 -1.03072273e+01 3.96721754e+00 7 -1.15713247e+01 1.30980854e+01 2.55399109e+00 | -1.15713247e+01 1.30980854e+01 2.55399109e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute. === Verification check vc-periodicity-support end (2022-08-03 17:23:28) ===