!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_ChoiKimSeol_2017_NiMn__MO_348689608050_001 Supported species : Mn Ni random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = TTT (Configuration in file "config-Mn-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)) = 27.07918729147096 2^p V(r_1,...,r_N) = 27.079187291470873 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 4.24294790e+00 -3.76055263e+00 -1.13057459e+00 | 4.24294790e+00 -3.76055263e+00 -1.13057459e+00 1 -3.94425844e+00 2.44570076e+00 -2.16039787e+00 | -3.94425844e+00 2.44570076e+00 -2.16039787e+00 2 -3.19131653e+00 -9.01629720e-01 -2.11401596e-01 | -3.19131653e+00 -9.01629720e-01 -2.11401596e-01 3 2.89262707e+00 2.21648159e+00 3.50237406e+00 | 2.89262707e+00 2.21648159e+00 3.50237406e+00 4 4.24294790e+00 -3.76055263e+00 -1.13057459e+00 | 4.24294790e+00 -3.76055263e+00 -1.13057459e+00 5 -3.94425844e+00 2.44570076e+00 -2.16039787e+00 | -3.94425844e+00 2.44570076e+00 -2.16039787e+00 6 -3.19131653e+00 -9.01629720e-01 -2.11401596e-01 | -3.19131653e+00 -9.01629720e-01 -2.11401596e-01 7 2.89262707e+00 2.21648159e+00 3.50237406e+00 | 2.89262707e+00 2.21648159e+00 3.50237406e+00 8 4.24294790e+00 -3.76055263e+00 -1.13057459e+00 | 4.24294790e+00 -3.76055263e+00 -1.13057459e+00 9 -3.94425844e+00 2.44570076e+00 -2.16039787e+00 | -3.94425844e+00 2.44570076e+00 -2.16039787e+00 10 -3.19131653e+00 -9.01629720e-01 -2.11401596e-01 | -3.19131653e+00 -9.01629720e-01 -2.11401596e-01 11 2.89262707e+00 2.21648159e+00 3.50237406e+00 | 2.89262707e+00 2.21648159e+00 3.50237406e+00 12 4.24294790e+00 -3.76055263e+00 -1.13057459e+00 | 4.24294790e+00 -3.76055263e+00 -1.13057459e+00 13 -3.94425844e+00 2.44570076e+00 -2.16039787e+00 | -3.94425844e+00 2.44570076e+00 -2.16039787e+00 14 -3.19131653e+00 -9.01629720e-01 -2.11401596e-01 | -3.19131653e+00 -9.01629720e-01 -2.11401596e-01 15 2.89262707e+00 2.21648159e+00 3.50237406e+00 | 2.89262707e+00 2.21648159e+00 3.50237406e+00 16 4.24294790e+00 -3.76055263e+00 -1.13057459e+00 | 4.24294790e+00 -3.76055263e+00 -1.13057459e+00 17 -3.94425844e+00 2.44570076e+00 -2.16039787e+00 | -3.94425844e+00 2.44570076e+00 -2.16039787e+00 18 -3.19131653e+00 -9.01629720e-01 -2.11401596e-01 | -3.19131653e+00 -9.01629720e-01 -2.11401596e-01 19 2.89262707e+00 2.21648159e+00 3.50237406e+00 | 2.89262707e+00 2.21648159e+00 3.50237406e+00 20 4.24294790e+00 -3.76055263e+00 -1.13057459e+00 | 4.24294790e+00 -3.76055263e+00 -1.13057459e+00 21 -3.94425844e+00 2.44570076e+00 -2.16039787e+00 | -3.94425844e+00 2.44570076e+00 -2.16039787e+00 22 -3.19131653e+00 -9.01629720e-01 -2.11401596e-01 | -3.19131653e+00 -9.01629720e-01 -2.11401596e-01 23 2.89262707e+00 2.21648159e+00 3.50237406e+00 | 2.89262707e+00 2.21648159e+00 3.50237406e+00 24 4.24294790e+00 -3.76055263e+00 -1.13057459e+00 | 4.24294790e+00 -3.76055263e+00 -1.13057459e+00 25 -3.94425844e+00 2.44570076e+00 -2.16039787e+00 | -3.94425844e+00 2.44570076e+00 -2.16039787e+00 26 -3.19131653e+00 -9.01629720e-01 -2.11401596e-01 | -3.19131653e+00 -9.01629720e-01 -2.11401596e-01 27 2.89262707e+00 2.21648159e+00 3.50237406e+00 | 2.89262707e+00 2.21648159e+00 3.50237406e+00 28 4.24294790e+00 -3.76055263e+00 -1.13057459e+00 | 4.24294790e+00 -3.76055263e+00 -1.13057459e+00 29 -3.94425844e+00 2.44570076e+00 -2.16039787e+00 | -3.94425844e+00 2.44570076e+00 -2.16039787e+00 30 -3.19131653e+00 -9.01629720e-01 -2.11401596e-01 | -3.19131653e+00 -9.01629720e-01 -2.11401596e-01 31 2.89262707e+00 2.21648159e+00 3.50237406e+00 | 2.89262707e+00 2.21648159e+00 3.50237406e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = TTF (Configuration in file "config-Mn-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)) = 6.811499374946767 2^p V(r_1,...,r_N) = 6.811499374946762 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 5.88267570e+00 5.17473481e+00 -1.07993327e+01 | 5.88267570e+00 5.17473481e+00 -1.07993327e+01 1 -7.54512777e+00 -3.02476712e+00 -1.17111601e+01 | -7.54512777e+00 -3.02476712e+00 -1.17111601e+01 2 -2.42926956e+00 2.38985504e+00 8.57111785e+00 | -2.42926956e+00 2.38985504e+00 8.57111785e+00 3 4.09172162e+00 -4.53982274e+00 1.39393750e+01 | 4.09172162e+00 -4.53982274e+00 1.39393750e+01 4 5.88267570e+00 5.17473481e+00 -1.07993327e+01 | 5.88267570e+00 5.17473481e+00 -1.07993327e+01 5 -7.54512777e+00 -3.02476712e+00 -1.17111601e+01 | -7.54512777e+00 -3.02476712e+00 -1.17111601e+01 6 -2.42926956e+00 2.38985504e+00 8.57111785e+00 | -2.42926956e+00 2.38985504e+00 8.57111785e+00 7 4.09172162e+00 -4.53982274e+00 1.39393750e+01 | 4.09172162e+00 -4.53982274e+00 1.39393750e+01 8 5.88267570e+00 5.17473481e+00 -1.07993327e+01 | 5.88267570e+00 5.17473481e+00 -1.07993327e+01 9 -7.54512777e+00 -3.02476712e+00 -1.17111601e+01 | -7.54512777e+00 -3.02476712e+00 -1.17111601e+01 10 -2.42926956e+00 2.38985504e+00 8.57111785e+00 | -2.42926956e+00 2.38985504e+00 8.57111785e+00 11 4.09172162e+00 -4.53982274e+00 1.39393750e+01 | 4.09172162e+00 -4.53982274e+00 1.39393750e+01 12 5.88267570e+00 5.17473481e+00 -1.07993327e+01 | 5.88267570e+00 5.17473481e+00 -1.07993327e+01 13 -7.54512777e+00 -3.02476712e+00 -1.17111601e+01 | -7.54512777e+00 -3.02476712e+00 -1.17111601e+01 14 -2.42926956e+00 2.38985504e+00 8.57111785e+00 | -2.42926956e+00 2.38985504e+00 8.57111785e+00 15 4.09172162e+00 -4.53982274e+00 1.39393750e+01 | 4.09172162e+00 -4.53982274e+00 1.39393750e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = TFT (Configuration in file "config-Mn-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)) = 7.558937071660476 2^p V(r_1,...,r_N) = 7.55893707166046 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 -5.88760148e+00 -1.12347218e+01 3.91578080e+00 | -5.88760148e+00 -1.12347218e+01 3.91578080e+00 1 6.65452424e+00 1.20557305e+01 6.02866847e+00 | 6.65452424e+00 1.20557305e+01 6.02866847e+00 2 4.87646959e+00 -1.33009109e+01 -4.56198918e+00 | 4.87646959e+00 -1.33009109e+01 -4.56198918e+00 3 -5.64339234e+00 1.24799022e+01 -5.38246009e+00 | -5.64339234e+00 1.24799022e+01 -5.38246009e+00 4 -5.88760148e+00 -1.12347218e+01 3.91578080e+00 | -5.88760148e+00 -1.12347218e+01 3.91578080e+00 5 6.65452424e+00 1.20557305e+01 6.02866847e+00 | 6.65452424e+00 1.20557305e+01 6.02866847e+00 6 4.87646959e+00 -1.33009109e+01 -4.56198918e+00 | 4.87646959e+00 -1.33009109e+01 -4.56198918e+00 7 -5.64339234e+00 1.24799022e+01 -5.38246009e+00 | -5.64339234e+00 1.24799022e+01 -5.38246009e+00 8 -5.88760148e+00 -1.12347218e+01 3.91578080e+00 | -5.88760148e+00 -1.12347218e+01 3.91578080e+00 9 6.65452424e+00 1.20557305e+01 6.02866847e+00 | 6.65452424e+00 1.20557305e+01 6.02866847e+00 10 4.87646959e+00 -1.33009109e+01 -4.56198918e+00 | 4.87646959e+00 -1.33009109e+01 -4.56198918e+00 11 -5.64339234e+00 1.24799022e+01 -5.38246009e+00 | -5.64339234e+00 1.24799022e+01 -5.38246009e+00 12 -5.88760148e+00 -1.12347218e+01 3.91578080e+00 | -5.88760148e+00 -1.12347218e+01 3.91578080e+00 13 6.65452424e+00 1.20557305e+01 6.02866847e+00 | 6.65452424e+00 1.20557305e+01 6.02866847e+00 14 4.87646959e+00 -1.33009109e+01 -4.56198918e+00 | 4.87646959e+00 -1.33009109e+01 -4.56198918e+00 15 -5.64339234e+00 1.24799022e+01 -5.38246009e+00 | -5.64339234e+00 1.24799022e+01 -5.38246009e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = TFF (Configuration in file "config-Mn-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -11.760377921771651 2^p V(r_1,...,r_N) = -11.76037792177165 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 -1.90214409e+00 -2.70069331e+00 -2.40520715e+00 | -1.90214409e+00 -2.70069331e+00 -2.40520715e+00 1 1.69926625e+00 3.00397216e+00 -2.83676061e+00 | 1.69926625e+00 3.00397216e+00 -2.83676061e+00 2 9.64989633e-01 -2.48426702e+00 2.93473783e+00 | 9.64989633e-01 -2.48426702e+00 2.93473783e+00 3 -7.62111800e-01 2.18098817e+00 2.30722993e+00 | -7.62111800e-01 2.18098817e+00 2.30722993e+00 4 -1.90214409e+00 -2.70069331e+00 -2.40520715e+00 | -1.90214409e+00 -2.70069331e+00 -2.40520715e+00 5 1.69926625e+00 3.00397216e+00 -2.83676061e+00 | 1.69926625e+00 3.00397216e+00 -2.83676061e+00 6 9.64989633e-01 -2.48426702e+00 2.93473783e+00 | 9.64989633e-01 -2.48426702e+00 2.93473783e+00 7 -7.62111800e-01 2.18098817e+00 2.30722993e+00 | -7.62111800e-01 2.18098817e+00 2.30722993e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = FTT (Configuration in file "config-Mn-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9.644380774301803 2^p V(r_1,...,r_N) = 9.644380774301775 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 -1.17663090e+01 -7.12874115e+00 -4.33844025e+00 | -1.17663090e+01 -7.12874115e+00 -4.33844025e+00 1 1.01077194e+01 7.38896472e+00 -3.59474855e+00 | 1.01077194e+01 7.38896472e+00 -3.59474855e+00 2 1.15105458e+01 -5.21318991e+00 3.68051218e+00 | 1.15105458e+01 -5.21318991e+00 3.68051218e+00 3 -9.85195619e+00 4.95296634e+00 4.25267663e+00 | -9.85195619e+00 4.95296634e+00 4.25267663e+00 4 -1.17663090e+01 -7.12874115e+00 -4.33844025e+00 | -1.17663090e+01 -7.12874115e+00 -4.33844025e+00 5 1.01077194e+01 7.38896472e+00 -3.59474855e+00 | 1.01077194e+01 7.38896472e+00 -3.59474855e+00 6 1.15105458e+01 -5.21318991e+00 3.68051218e+00 | 1.15105458e+01 -5.21318991e+00 3.68051218e+00 7 -9.85195619e+00 4.95296634e+00 4.25267663e+00 | -9.85195619e+00 4.95296634e+00 4.25267663e+00 8 -1.17663090e+01 -7.12874115e+00 -4.33844025e+00 | -1.17663090e+01 -7.12874115e+00 -4.33844025e+00 9 1.01077194e+01 7.38896472e+00 -3.59474855e+00 | 1.01077194e+01 7.38896472e+00 -3.59474855e+00 10 1.15105458e+01 -5.21318991e+00 3.68051218e+00 | 1.15105458e+01 -5.21318991e+00 3.68051218e+00 11 -9.85195619e+00 4.95296634e+00 4.25267663e+00 | -9.85195619e+00 4.95296634e+00 4.25267663e+00 12 -1.17663090e+01 -7.12874115e+00 -4.33844025e+00 | -1.17663090e+01 -7.12874115e+00 -4.33844025e+00 13 1.01077194e+01 7.38896472e+00 -3.59474855e+00 | 1.01077194e+01 7.38896472e+00 -3.59474855e+00 14 1.15105458e+01 -5.21318991e+00 3.68051218e+00 | 1.15105458e+01 -5.21318991e+00 3.68051218e+00 15 -9.85195619e+00 4.95296634e+00 4.25267663e+00 | -9.85195619e+00 4.95296634e+00 4.25267663e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = FTF (Configuration in file "config-Mn-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)) = -1.1004165080114026 2^p V(r_1,...,r_N) = -1.1004165080114006 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 -6.33377893e+00 -2.80645706e+00 -8.94748258e+00 | -6.33377893e+00 -2.80645706e+00 -8.94748258e+00 1 8.30119555e+00 2.49272461e+00 -8.30263628e+00 | 8.30119555e+00 2.49272461e+00 -8.30263628e+00 2 6.11230535e+00 -1.36773508e+00 7.21040049e+00 | 6.11230535e+00 -1.36773508e+00 7.21040049e+00 3 -8.07972197e+00 1.68146754e+00 1.00397184e+01 | -8.07972197e+00 1.68146754e+00 1.00397184e+01 4 -6.33377893e+00 -2.80645706e+00 -8.94748258e+00 | -6.33377893e+00 -2.80645706e+00 -8.94748258e+00 5 8.30119555e+00 2.49272461e+00 -8.30263628e+00 | 8.30119555e+00 2.49272461e+00 -8.30263628e+00 6 6.11230535e+00 -1.36773508e+00 7.21040049e+00 | 6.11230535e+00 -1.36773508e+00 7.21040049e+00 7 -8.07972197e+00 1.68146754e+00 1.00397184e+01 | -8.07972197e+00 1.68146754e+00 1.00397184e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = FFT (Configuration in file "config-Mn-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)) = 10.516184290384567 2^p V(r_1,...,r_N) = 10.516184290384569 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 -1.09480525e+01 -1.41233605e+01 -5.53218715e+00 | -1.09480525e+01 -1.41233605e+01 -5.53218715e+00 1 1.08701389e+01 1.33471333e+01 -4.65862413e+00 | 1.08701389e+01 1.33471333e+01 -4.65862413e+00 2 1.33434659e+01 -1.01590097e+01 1.75928935e+00 | 1.33434659e+01 -1.01590097e+01 1.75928935e+00 3 -1.32655524e+01 1.09352369e+01 8.43152194e+00 | -1.32655524e+01 1.09352369e+01 8.43152194e+00 4 -1.09480525e+01 -1.41233605e+01 -5.53218715e+00 | -1.09480525e+01 -1.41233605e+01 -5.53218715e+00 5 1.08701389e+01 1.33471333e+01 -4.65862413e+00 | 1.08701389e+01 1.33471333e+01 -4.65862413e+00 6 1.33434659e+01 -1.01590097e+01 1.75928935e+00 | 1.33434659e+01 -1.01590097e+01 1.75928935e+00 7 -1.32655524e+01 1.09352369e+01 8.43152194e+00 | -1.32655524e+01 1.09352369e+01 8.43152194e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTT (Configuration in file "config-Ni-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 22.43626603447993 2^p V(r_1,...,r_N) = 22.43626603447999 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 -2.03504042e+01 2.94151361e+01 4.75897714e+00 | -2.03504042e+01 2.94151361e+01 4.75897714e+00 1 9.09895185e+00 -2.56655234e+01 8.32950863e+00 | 9.09895185e+00 -2.56655234e+01 8.32950863e+00 2 3.71537909e+00 5.93250098e+00 5.09536872e+00 | 3.71537909e+00 5.93250098e+00 5.09536872e+00 3 7.53607323e+00 -9.68211367e+00 -1.81838545e+01 | 7.53607323e+00 -9.68211367e+00 -1.81838545e+01 4 -2.03504042e+01 2.94151361e+01 4.75897714e+00 | -2.03504042e+01 2.94151361e+01 4.75897714e+00 5 9.09895185e+00 -2.56655234e+01 8.32950863e+00 | 9.09895185e+00 -2.56655234e+01 8.32950863e+00 6 3.71537909e+00 5.93250098e+00 5.09536872e+00 | 3.71537909e+00 5.93250098e+00 5.09536872e+00 7 7.53607323e+00 -9.68211367e+00 -1.81838545e+01 | 7.53607323e+00 -9.68211367e+00 -1.81838545e+01 8 -2.03504042e+01 2.94151361e+01 4.75897714e+00 | -2.03504042e+01 2.94151361e+01 4.75897714e+00 9 9.09895185e+00 -2.56655234e+01 8.32950863e+00 | 9.09895185e+00 -2.56655234e+01 8.32950863e+00 10 3.71537909e+00 5.93250098e+00 5.09536872e+00 | 3.71537909e+00 5.93250098e+00 5.09536872e+00 11 7.53607323e+00 -9.68211367e+00 -1.81838545e+01 | 7.53607323e+00 -9.68211367e+00 -1.81838545e+01 12 -2.03504042e+01 2.94151361e+01 4.75897714e+00 | -2.03504042e+01 2.94151361e+01 4.75897714e+00 13 9.09895185e+00 -2.56655234e+01 8.32950863e+00 | 9.09895185e+00 -2.56655234e+01 8.32950863e+00 14 3.71537909e+00 5.93250098e+00 5.09536872e+00 | 3.71537909e+00 5.93250098e+00 5.09536872e+00 15 7.53607323e+00 -9.68211367e+00 -1.81838545e+01 | 7.53607323e+00 -9.68211367e+00 -1.81838545e+01 16 -2.03504042e+01 2.94151361e+01 4.75897714e+00 | -2.03504042e+01 2.94151361e+01 4.75897714e+00 17 9.09895185e+00 -2.56655234e+01 8.32950863e+00 | 9.09895185e+00 -2.56655234e+01 8.32950863e+00 18 3.71537909e+00 5.93250098e+00 5.09536872e+00 | 3.71537909e+00 5.93250098e+00 5.09536872e+00 19 7.53607323e+00 -9.68211367e+00 -1.81838545e+01 | 7.53607323e+00 -9.68211367e+00 -1.81838545e+01 20 -2.03504042e+01 2.94151361e+01 4.75897714e+00 | -2.03504042e+01 2.94151361e+01 4.75897714e+00 21 9.09895185e+00 -2.56655234e+01 8.32950863e+00 | 9.09895185e+00 -2.56655234e+01 8.32950863e+00 22 3.71537909e+00 5.93250098e+00 5.09536872e+00 | 3.71537909e+00 5.93250098e+00 5.09536872e+00 23 7.53607323e+00 -9.68211367e+00 -1.81838545e+01 | 7.53607323e+00 -9.68211367e+00 -1.81838545e+01 24 -2.03504042e+01 2.94151361e+01 4.75897714e+00 | -2.03504042e+01 2.94151361e+01 4.75897714e+00 25 9.09895185e+00 -2.56655234e+01 8.32950863e+00 | 9.09895185e+00 -2.56655234e+01 8.32950863e+00 26 3.71537909e+00 5.93250098e+00 5.09536872e+00 | 3.71537909e+00 5.93250098e+00 5.09536872e+00 27 7.53607323e+00 -9.68211367e+00 -1.81838545e+01 | 7.53607323e+00 -9.68211367e+00 -1.81838545e+01 28 -2.03504042e+01 2.94151361e+01 4.75897714e+00 | -2.03504042e+01 2.94151361e+01 4.75897714e+00 29 9.09895185e+00 -2.56655234e+01 8.32950863e+00 | 9.09895185e+00 -2.56655234e+01 8.32950863e+00 30 3.71537909e+00 5.93250098e+00 5.09536872e+00 | 3.71537909e+00 5.93250098e+00 5.09536872e+00 31 7.53607323e+00 -9.68211367e+00 -1.81838545e+01 | 7.53607323e+00 -9.68211367e+00 -1.81838545e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTF (Configuration in file "config-Ni-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -13.966716446542922 2^p V(r_1,...,r_N) = -13.966716446542891 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 -1.03038250e+01 -1.61166582e+01 -6.61441462e+00 | -1.03038250e+01 -1.61166582e+01 -6.61441462e+00 1 9.05096309e+00 1.17472483e+01 -9.47052531e+00 | 9.05096309e+00 1.17472483e+01 -9.47052531e+00 2 -1.08388841e+01 1.32997020e+01 6.53521699e+00 | -1.08388841e+01 1.32997020e+01 6.53521699e+00 3 1.20917460e+01 -8.93029206e+00 9.54972295e+00 | 1.20917460e+01 -8.93029206e+00 9.54972295e+00 4 -1.03038250e+01 -1.61166582e+01 -6.61441462e+00 | -1.03038250e+01 -1.61166582e+01 -6.61441462e+00 5 9.05096309e+00 1.17472483e+01 -9.47052531e+00 | 9.05096309e+00 1.17472483e+01 -9.47052531e+00 6 -1.08388841e+01 1.32997020e+01 6.53521699e+00 | -1.08388841e+01 1.32997020e+01 6.53521699e+00 7 1.20917460e+01 -8.93029206e+00 9.54972295e+00 | 1.20917460e+01 -8.93029206e+00 9.54972295e+00 8 -1.03038250e+01 -1.61166582e+01 -6.61441462e+00 | -1.03038250e+01 -1.61166582e+01 -6.61441462e+00 9 9.05096309e+00 1.17472483e+01 -9.47052531e+00 | 9.05096309e+00 1.17472483e+01 -9.47052531e+00 10 -1.08388841e+01 1.32997020e+01 6.53521699e+00 | -1.08388841e+01 1.32997020e+01 6.53521699e+00 11 1.20917460e+01 -8.93029206e+00 9.54972295e+00 | 1.20917460e+01 -8.93029206e+00 9.54972295e+00 12 -1.03038250e+01 -1.61166582e+01 -6.61441462e+00 | -1.03038250e+01 -1.61166582e+01 -6.61441462e+00 13 9.05096309e+00 1.17472483e+01 -9.47052531e+00 | 9.05096309e+00 1.17472483e+01 -9.47052531e+00 14 -1.08388841e+01 1.32997020e+01 6.53521699e+00 | -1.08388841e+01 1.32997020e+01 6.53521699e+00 15 1.20917460e+01 -8.93029206e+00 9.54972295e+00 | 1.20917460e+01 -8.93029206e+00 9.54972295e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFT (Configuration in file "config-Ni-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 48.76858931359094 2^p V(r_1,...,r_N) = 48.768589313590894 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 1.98634591e+01 -2.69829917e+01 1.77389043e+01 | 1.98634591e+01 -2.69829917e+01 1.77389043e+01 1 -2.57914202e+01 4.20511458e+01 1.58807290e+01 | -2.57914202e+01 4.20511458e+01 1.58807290e+01 2 -1.38349565e+01 -3.07256964e+01 -3.80959436e+01 | -1.38349565e+01 -3.07256964e+01 -3.80959436e+01 3 1.97629176e+01 1.56575423e+01 4.47631025e+00 | 1.97629176e+01 1.56575423e+01 4.47631025e+00 4 1.98634591e+01 -2.69829917e+01 1.77389043e+01 | 1.98634591e+01 -2.69829917e+01 1.77389043e+01 5 -2.57914202e+01 4.20511458e+01 1.58807290e+01 | -2.57914202e+01 4.20511458e+01 1.58807290e+01 6 -1.38349565e+01 -3.07256964e+01 -3.80959436e+01 | -1.38349565e+01 -3.07256964e+01 -3.80959436e+01 7 1.97629176e+01 1.56575423e+01 4.47631025e+00 | 1.97629176e+01 1.56575423e+01 4.47631025e+00 8 1.98634591e+01 -2.69829917e+01 1.77389043e+01 | 1.98634591e+01 -2.69829917e+01 1.77389043e+01 9 -2.57914202e+01 4.20511458e+01 1.58807290e+01 | -2.57914202e+01 4.20511458e+01 1.58807290e+01 10 -1.38349565e+01 -3.07256964e+01 -3.80959436e+01 | -1.38349565e+01 -3.07256964e+01 -3.80959436e+01 11 1.97629176e+01 1.56575423e+01 4.47631025e+00 | 1.97629176e+01 1.56575423e+01 4.47631025e+00 12 1.98634591e+01 -2.69829917e+01 1.77389043e+01 | 1.98634591e+01 -2.69829917e+01 1.77389043e+01 13 -2.57914202e+01 4.20511458e+01 1.58807290e+01 | -2.57914202e+01 4.20511458e+01 1.58807290e+01 14 -1.38349565e+01 -3.07256964e+01 -3.80959436e+01 | -1.38349565e+01 -3.07256964e+01 -3.80959436e+01 15 1.97629176e+01 1.56575423e+01 4.47631025e+00 | 1.97629176e+01 1.56575423e+01 4.47631025e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFF (Configuration in file "config-Ni-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 30.895146308638363 2^p V(r_1,...,r_N) = 30.895146308638378 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 -4.26100165e+01 -3.08627890e+01 -2.77455131e+01 | -4.26100165e+01 -3.08627890e+01 -2.77455131e+01 1 3.15200491e+01 5.25766687e+01 -2.45670078e+01 | 3.15200491e+01 5.25766687e+01 -2.45670078e+01 2 1.77499660e+01 -3.07929321e+01 4.35162960e+01 | 1.77499660e+01 -3.07929321e+01 4.35162960e+01 3 -6.65999850e+00 9.07905237e+00 8.79622493e+00 | -6.65999850e+00 9.07905237e+00 8.79622493e+00 4 -4.26100165e+01 -3.08627890e+01 -2.77455131e+01 | -4.26100165e+01 -3.08627890e+01 -2.77455131e+01 5 3.15200491e+01 5.25766687e+01 -2.45670078e+01 | 3.15200491e+01 5.25766687e+01 -2.45670078e+01 6 1.77499660e+01 -3.07929321e+01 4.35162960e+01 | 1.77499660e+01 -3.07929321e+01 4.35162960e+01 7 -6.65999850e+00 9.07905237e+00 8.79622493e+00 | -6.65999850e+00 9.07905237e+00 8.79622493e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTT (Configuration in file "config-Ni-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2.9586653907332616 2^p V(r_1,...,r_N) = 2.95866539073326 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 -6.81004298e+00 -1.54812649e+01 -1.91492601e+01 | -6.81004298e+00 -1.54812649e+01 -1.91492601e+01 1 7.95300256e+00 -1.76162673e+01 -2.49335738e+01 | 7.95300256e+00 -1.76162673e+01 -2.49335738e+01 2 8.12235963e+00 2.08751719e+01 2.14898185e+01 | 8.12235963e+00 2.08751719e+01 2.14898185e+01 3 -9.26531920e+00 1.22223603e+01 2.25930153e+01 | -9.26531920e+00 1.22223603e+01 2.25930153e+01 4 -6.81004298e+00 -1.54812649e+01 -1.91492601e+01 | -6.81004298e+00 -1.54812649e+01 -1.91492601e+01 5 7.95300256e+00 -1.76162673e+01 -2.49335738e+01 | 7.95300256e+00 -1.76162673e+01 -2.49335738e+01 6 8.12235963e+00 2.08751719e+01 2.14898185e+01 | 8.12235963e+00 2.08751719e+01 2.14898185e+01 7 -9.26531920e+00 1.22223603e+01 2.25930153e+01 | -9.26531920e+00 1.22223603e+01 2.25930153e+01 8 -6.81004298e+00 -1.54812649e+01 -1.91492601e+01 | -6.81004298e+00 -1.54812649e+01 -1.91492601e+01 9 7.95300256e+00 -1.76162673e+01 -2.49335738e+01 | 7.95300256e+00 -1.76162673e+01 -2.49335738e+01 10 8.12235963e+00 2.08751719e+01 2.14898185e+01 | 8.12235963e+00 2.08751719e+01 2.14898185e+01 11 -9.26531920e+00 1.22223603e+01 2.25930153e+01 | -9.26531920e+00 1.22223603e+01 2.25930153e+01 12 -6.81004298e+00 -1.54812649e+01 -1.91492601e+01 | -6.81004298e+00 -1.54812649e+01 -1.91492601e+01 13 7.95300256e+00 -1.76162673e+01 -2.49335738e+01 | 7.95300256e+00 -1.76162673e+01 -2.49335738e+01 14 8.12235963e+00 2.08751719e+01 2.14898185e+01 | 8.12235963e+00 2.08751719e+01 2.14898185e+01 15 -9.26531920e+00 1.22223603e+01 2.25930153e+01 | -9.26531920e+00 1.22223603e+01 2.25930153e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTF (Configuration in file "config-Ni-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -12.532503455084278 2^p V(r_1,...,r_N) = -12.53250345508428 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 -1.07311692e+01 6.29009440e+00 -6.47858690e+00 | -1.07311692e+01 6.29009440e+00 -6.47858690e+00 1 1.05039064e+01 -8.12830681e+00 -5.26935575e+00 | 1.05039064e+01 -8.12830681e+00 -5.26935575e+00 2 1.02457173e+01 -1.83624972e+00 7.39016276e+00 | 1.02457173e+01 -1.83624972e+00 7.39016276e+00 3 -1.00184546e+01 3.67446212e+00 4.35777989e+00 | -1.00184546e+01 3.67446212e+00 4.35777989e+00 4 -1.07311692e+01 6.29009440e+00 -6.47858690e+00 | -1.07311692e+01 6.29009440e+00 -6.47858690e+00 5 1.05039064e+01 -8.12830681e+00 -5.26935575e+00 | 1.05039064e+01 -8.12830681e+00 -5.26935575e+00 6 1.02457173e+01 -1.83624972e+00 7.39016276e+00 | 1.02457173e+01 -1.83624972e+00 7.39016276e+00 7 -1.00184546e+01 3.67446212e+00 4.35777989e+00 | -1.00184546e+01 3.67446212e+00 4.35777989e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FFT (Configuration in file "config-Ni-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 46.524253547388334 2^p V(r_1,...,r_N) = 46.52425354738833 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 -5.88435383e+01 -5.03713993e+01 -1.68647077e+01 | -5.88435383e+01 -5.03713993e+01 -1.68647077e+01 1 3.79815499e+01 5.28052791e+01 -2.71119643e+01 | 3.79815499e+01 5.28052791e+01 -2.71119643e+01 2 3.54175975e+01 -2.30565742e+01 3.56642579e+01 | 3.54175975e+01 -2.30565742e+01 3.56642579e+01 3 -1.45556092e+01 2.06226945e+01 8.31241412e+00 | -1.45556092e+01 2.06226945e+01 8.31241412e+00 4 -5.88435383e+01 -5.03713993e+01 -1.68647077e+01 | -5.88435383e+01 -5.03713993e+01 -1.68647077e+01 5 3.79815499e+01 5.28052791e+01 -2.71119643e+01 | 3.79815499e+01 5.28052791e+01 -2.71119643e+01 6 3.54175975e+01 -2.30565742e+01 3.56642579e+01 | 3.54175975e+01 -2.30565742e+01 3.56642579e+01 7 -1.45556092e+01 2.06226945e+01 8.31241412e+00 | -1.45556092e+01 2.06226945e+01 8.31241412e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mn Ni, PBC = TTT (Configuration in file "config-MnNi-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)) = 52.24088904848846 2^p V(r_1,...,r_N) = 52.240889048488484 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 1.22044403e+01 5.85205015e-01 -1.31971316e+00 | 1.22044403e+01 5.85205015e-01 -1.31971316e+00 1 1.66632435e+01 -7.87539619e-01 1.65464702e+01 | 1.66632435e+01 -7.87539619e-01 1.65464702e+01 2 -1.48727608e+01 -3.84726328e-01 1.70587835e+01 | -1.48727608e+01 -3.84726328e-01 1.70587835e+01 3 -1.39949229e+01 5.87060932e-01 -3.22855406e+01 | -1.39949229e+01 5.87060932e-01 -3.22855406e+01 4 1.22044403e+01 5.85205015e-01 -1.31971316e+00 | 1.22044403e+01 5.85205015e-01 -1.31971316e+00 5 1.66632435e+01 -7.87539619e-01 1.65464702e+01 | 1.66632435e+01 -7.87539619e-01 1.65464702e+01 6 -1.48727608e+01 -3.84726328e-01 1.70587835e+01 | -1.48727608e+01 -3.84726328e-01 1.70587835e+01 7 -1.39949229e+01 5.87060932e-01 -3.22855406e+01 | -1.39949229e+01 5.87060932e-01 -3.22855406e+01 8 1.22044403e+01 5.85205015e-01 -1.31971316e+00 | 1.22044403e+01 5.85205015e-01 -1.31971316e+00 9 1.66632435e+01 -7.87539619e-01 1.65464702e+01 | 1.66632435e+01 -7.87539619e-01 1.65464702e+01 10 -1.48727608e+01 -3.84726328e-01 1.70587835e+01 | -1.48727608e+01 -3.84726328e-01 1.70587835e+01 11 -1.39949229e+01 5.87060932e-01 -3.22855406e+01 | -1.39949229e+01 5.87060932e-01 -3.22855406e+01 12 1.22044403e+01 5.85205015e-01 -1.31971316e+00 | 1.22044403e+01 5.85205015e-01 -1.31971316e+00 13 1.66632435e+01 -7.87539619e-01 1.65464702e+01 | 1.66632435e+01 -7.87539619e-01 1.65464702e+01 14 -1.48727608e+01 -3.84726328e-01 1.70587835e+01 | -1.48727608e+01 -3.84726328e-01 1.70587835e+01 15 -1.39949229e+01 5.87060932e-01 -3.22855406e+01 | -1.39949229e+01 5.87060932e-01 -3.22855406e+01 16 1.22044403e+01 5.85205015e-01 -1.31971316e+00 | 1.22044403e+01 5.85205015e-01 -1.31971316e+00 17 1.66632435e+01 -7.87539619e-01 1.65464702e+01 | 1.66632435e+01 -7.87539619e-01 1.65464702e+01 18 -1.48727608e+01 -3.84726328e-01 1.70587835e+01 | -1.48727608e+01 -3.84726328e-01 1.70587835e+01 19 -1.39949229e+01 5.87060932e-01 -3.22855406e+01 | -1.39949229e+01 5.87060932e-01 -3.22855406e+01 20 1.22044403e+01 5.85205015e-01 -1.31971316e+00 | 1.22044403e+01 5.85205015e-01 -1.31971316e+00 21 1.66632435e+01 -7.87539619e-01 1.65464702e+01 | 1.66632435e+01 -7.87539619e-01 1.65464702e+01 22 -1.48727608e+01 -3.84726328e-01 1.70587835e+01 | -1.48727608e+01 -3.84726328e-01 1.70587835e+01 23 -1.39949229e+01 5.87060932e-01 -3.22855406e+01 | -1.39949229e+01 5.87060932e-01 -3.22855406e+01 24 1.22044403e+01 5.85205015e-01 -1.31971316e+00 | 1.22044403e+01 5.85205015e-01 -1.31971316e+00 25 1.66632435e+01 -7.87539619e-01 1.65464702e+01 | 1.66632435e+01 -7.87539619e-01 1.65464702e+01 26 -1.48727608e+01 -3.84726328e-01 1.70587835e+01 | -1.48727608e+01 -3.84726328e-01 1.70587835e+01 27 -1.39949229e+01 5.87060932e-01 -3.22855406e+01 | -1.39949229e+01 5.87060932e-01 -3.22855406e+01 28 1.22044403e+01 5.85205015e-01 -1.31971316e+00 | 1.22044403e+01 5.85205015e-01 -1.31971316e+00 29 1.66632435e+01 -7.87539619e-01 1.65464702e+01 | 1.66632435e+01 -7.87539619e-01 1.65464702e+01 30 -1.48727608e+01 -3.84726328e-01 1.70587835e+01 | -1.48727608e+01 -3.84726328e-01 1.70587835e+01 31 -1.39949229e+01 5.87060932e-01 -3.22855406e+01 | -1.39949229e+01 5.87060932e-01 -3.22855406e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mn Ni, PBC = TTF (Configuration in file "config-MnNi-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)) = 11.124971048192632 2^p V(r_1,...,r_N) = 11.124971048192673 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 1.55556616e+01 -1.32744619e+00 -1.55310265e+01 | 1.55556616e+01 -1.32744619e+00 -1.55310265e+01 1 -1.15407568e+01 -3.92436589e+00 -1.86005184e+01 | -1.15407568e+01 -3.92436589e+00 -1.86005184e+01 2 -1.27322917e+01 1.26633991e+01 2.26027852e+01 | -1.27322917e+01 1.26633991e+01 2.26027852e+01 3 8.71738680e+00 -7.41158699e+00 1.15287597e+01 | 8.71738680e+00 -7.41158699e+00 1.15287597e+01 4 1.55556616e+01 -1.32744619e+00 -1.55310265e+01 | 1.55556616e+01 -1.32744619e+00 -1.55310265e+01 5 -1.15407568e+01 -3.92436589e+00 -1.86005184e+01 | -1.15407568e+01 -3.92436589e+00 -1.86005184e+01 6 -1.27322917e+01 1.26633991e+01 2.26027852e+01 | -1.27322917e+01 1.26633991e+01 2.26027852e+01 7 8.71738680e+00 -7.41158699e+00 1.15287597e+01 | 8.71738680e+00 -7.41158699e+00 1.15287597e+01 8 1.55556616e+01 -1.32744619e+00 -1.55310265e+01 | 1.55556616e+01 -1.32744619e+00 -1.55310265e+01 9 -1.15407568e+01 -3.92436589e+00 -1.86005184e+01 | -1.15407568e+01 -3.92436589e+00 -1.86005184e+01 10 -1.27322917e+01 1.26633991e+01 2.26027852e+01 | -1.27322917e+01 1.26633991e+01 2.26027852e+01 11 8.71738680e+00 -7.41158699e+00 1.15287597e+01 | 8.71738680e+00 -7.41158699e+00 1.15287597e+01 12 1.55556616e+01 -1.32744619e+00 -1.55310265e+01 | 1.55556616e+01 -1.32744619e+00 -1.55310265e+01 13 -1.15407568e+01 -3.92436589e+00 -1.86005184e+01 | -1.15407568e+01 -3.92436589e+00 -1.86005184e+01 14 -1.27322917e+01 1.26633991e+01 2.26027852e+01 | -1.27322917e+01 1.26633991e+01 2.26027852e+01 15 8.71738680e+00 -7.41158699e+00 1.15287597e+01 | 8.71738680e+00 -7.41158699e+00 1.15287597e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mn Ni, PBC = TFT (Configuration in file "config-MnNi-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)) = 73.33438075568054 2^p V(r_1,...,r_N) = 73.33438075568056 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 -3.53962671e+01 -5.31348169e+01 7.69771652e+00 | -3.53962671e+01 -5.31348169e+01 7.69771652e+00 1 3.93960082e+01 4.59447301e+01 6.23669189e-01 | 3.93960082e+01 4.59447301e+01 6.23669189e-01 2 6.75831214e+00 -2.10570146e+01 3.55121402e+00 | 6.75831214e+00 -2.10570146e+01 3.55121402e+00 3 -1.07580532e+01 2.82471014e+01 -1.18725997e+01 | -1.07580532e+01 2.82471014e+01 -1.18725997e+01 4 -3.53962671e+01 -5.31348169e+01 7.69771652e+00 | -3.53962671e+01 -5.31348169e+01 7.69771652e+00 5 3.93960082e+01 4.59447301e+01 6.23669189e-01 | 3.93960082e+01 4.59447301e+01 6.23669189e-01 6 6.75831214e+00 -2.10570146e+01 3.55121402e+00 | 6.75831214e+00 -2.10570146e+01 3.55121402e+00 7 -1.07580532e+01 2.82471014e+01 -1.18725997e+01 | -1.07580532e+01 2.82471014e+01 -1.18725997e+01 8 -3.53962671e+01 -5.31348169e+01 7.69771652e+00 | -3.53962671e+01 -5.31348169e+01 7.69771652e+00 9 3.93960082e+01 4.59447301e+01 6.23669189e-01 | 3.93960082e+01 4.59447301e+01 6.23669189e-01 10 6.75831214e+00 -2.10570146e+01 3.55121402e+00 | 6.75831214e+00 -2.10570146e+01 3.55121402e+00 11 -1.07580532e+01 2.82471014e+01 -1.18725997e+01 | -1.07580532e+01 2.82471014e+01 -1.18725997e+01 12 -3.53962671e+01 -5.31348169e+01 7.69771652e+00 | -3.53962671e+01 -5.31348169e+01 7.69771652e+00 13 3.93960082e+01 4.59447301e+01 6.23669189e-01 | 3.93960082e+01 4.59447301e+01 6.23669189e-01 14 6.75831214e+00 -2.10570146e+01 3.55121402e+00 | 6.75831214e+00 -2.10570146e+01 3.55121402e+00 15 -1.07580532e+01 2.82471014e+01 -1.18725997e+01 | -1.07580532e+01 2.82471014e+01 -1.18725997e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mn Ni, PBC = TFF (Configuration in file "config-MnNi-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)) = -5.239714432057521 2^p V(r_1,...,r_N) = -5.239714432057516 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 -2.24488914e+00 -9.20096261e+00 -8.07242836e+00 | -2.24488914e+00 -9.20096261e+00 -8.07242836e+00 1 -1.71869256e+00 1.20620666e+01 -6.39260959e+00 | -1.71869256e+00 1.20620666e+01 -6.39260959e+00 2 -3.58440208e+00 -1.46299709e+01 8.43588427e+00 | -3.58440208e+00 -1.46299709e+01 8.43588427e+00 3 7.54798379e+00 1.17688670e+01 6.02915369e+00 | 7.54798379e+00 1.17688670e+01 6.02915369e+00 4 -2.24488914e+00 -9.20096261e+00 -8.07242836e+00 | -2.24488914e+00 -9.20096261e+00 -8.07242836e+00 5 -1.71869256e+00 1.20620666e+01 -6.39260959e+00 | -1.71869256e+00 1.20620666e+01 -6.39260959e+00 6 -3.58440208e+00 -1.46299709e+01 8.43588427e+00 | -3.58440208e+00 -1.46299709e+01 8.43588427e+00 7 7.54798379e+00 1.17688670e+01 6.02915369e+00 | 7.54798379e+00 1.17688670e+01 6.02915369e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mn Ni, PBC = FTT (Configuration in file "config-MnNi-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)) = 84.31685639357464 2^p V(r_1,...,r_N) = 84.31685639357475 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 -4.19891612e+01 -1.31492621e+01 -4.65161709e+01 | -4.19891612e+01 -1.31492621e+01 -4.65161709e+01 1 2.47642947e+01 1.69288151e+01 -2.43740314e+01 | 2.47642947e+01 1.69288151e+01 -2.43740314e+01 2 4.65595289e+01 -1.73710866e+01 4.72829904e+01 | 4.65595289e+01 -1.73710866e+01 4.72829904e+01 3 -2.93346624e+01 1.35915335e+01 2.36072119e+01 | -2.93346624e+01 1.35915335e+01 2.36072119e+01 4 -4.19891612e+01 -1.31492621e+01 -4.65161709e+01 | -4.19891612e+01 -1.31492621e+01 -4.65161709e+01 5 2.47642947e+01 1.69288151e+01 -2.43740314e+01 | 2.47642947e+01 1.69288151e+01 -2.43740314e+01 6 4.65595289e+01 -1.73710866e+01 4.72829904e+01 | 4.65595289e+01 -1.73710866e+01 4.72829904e+01 7 -2.93346624e+01 1.35915335e+01 2.36072119e+01 | -2.93346624e+01 1.35915335e+01 2.36072119e+01 8 -4.19891612e+01 -1.31492621e+01 -4.65161709e+01 | -4.19891612e+01 -1.31492621e+01 -4.65161709e+01 9 2.47642947e+01 1.69288151e+01 -2.43740314e+01 | 2.47642947e+01 1.69288151e+01 -2.43740314e+01 10 4.65595289e+01 -1.73710866e+01 4.72829904e+01 | 4.65595289e+01 -1.73710866e+01 4.72829904e+01 11 -2.93346624e+01 1.35915335e+01 2.36072119e+01 | -2.93346624e+01 1.35915335e+01 2.36072119e+01 12 -4.19891612e+01 -1.31492621e+01 -4.65161709e+01 | -4.19891612e+01 -1.31492621e+01 -4.65161709e+01 13 2.47642947e+01 1.69288151e+01 -2.43740314e+01 | 2.47642947e+01 1.69288151e+01 -2.43740314e+01 14 4.65595289e+01 -1.73710866e+01 4.72829904e+01 | 4.65595289e+01 -1.73710866e+01 4.72829904e+01 15 -2.93346624e+01 1.35915335e+01 2.36072119e+01 | -2.93346624e+01 1.35915335e+01 2.36072119e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mn Ni, PBC = FTF (Configuration in file "config-MnNi-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)) = 7.739630395734603 2^p V(r_1,...,r_N) = 7.739630395734611 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 -1.19557032e+01 -6.04173797e+00 -1.65760767e+01 | -1.19557032e+01 -6.04173797e+00 -1.65760767e+01 1 1.07468542e+01 -2.24097698e+00 -8.42257256e+00 | 1.07468542e+01 -2.24097698e+00 -8.42257256e+00 2 1.95923198e+01 -1.17691998e+01 1.36541053e+01 | 1.95923198e+01 -1.17691998e+01 1.36541053e+01 3 -1.83834707e+01 2.00519148e+01 1.13445439e+01 | -1.83834707e+01 2.00519148e+01 1.13445439e+01 4 -1.19557032e+01 -6.04173797e+00 -1.65760767e+01 | -1.19557032e+01 -6.04173797e+00 -1.65760767e+01 5 1.07468542e+01 -2.24097698e+00 -8.42257256e+00 | 1.07468542e+01 -2.24097698e+00 -8.42257256e+00 6 1.95923198e+01 -1.17691998e+01 1.36541053e+01 | 1.95923198e+01 -1.17691998e+01 1.36541053e+01 7 -1.83834707e+01 2.00519148e+01 1.13445439e+01 | -1.83834707e+01 2.00519148e+01 1.13445439e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mn Ni, PBC = FFT (Configuration in file "config-MnNi-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)) = 0.31445770256116434 2^p V(r_1,...,r_N) = 0.31445770256116723 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 -2.07713543e+01 -5.83884739e+00 1.25139866e+01 | -2.07713543e+01 -5.83884739e+00 1.25139866e+01 1 1.11158074e+01 9.45251869e+00 -6.96759216e+00 | 1.11158074e+01 9.45251869e+00 -6.96759216e+00 2 1.89738508e+01 -8.07125842e+00 -6.45764246e+00 | 1.89738508e+01 -8.07125842e+00 -6.45764246e+00 3 -9.31830386e+00 4.45758712e+00 9.11248049e-01 | -9.31830386e+00 4.45758712e+00 9.11248049e-01 4 -2.07713543e+01 -5.83884739e+00 1.25139866e+01 | -2.07713543e+01 -5.83884739e+00 1.25139866e+01 5 1.11158074e+01 9.45251869e+00 -6.96759216e+00 | 1.11158074e+01 9.45251869e+00 -6.96759216e+00 6 1.89738508e+01 -8.07125842e+00 -6.45764246e+00 | 1.89738508e+01 -8.07125842e+00 -6.45764246e+00 7 -9.31830386e+00 4.45758712e+00 9.11248049e-01 | -9.31830386e+00 4.45758712e+00 9.11248049e-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.