!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_JeongParkDo_2018_PdFe__MO_924736622203_000 Supported species : Fe Pd 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)) = 42.908680376414154 2^p V(r_1,...,r_N) = 42.90868037641429 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 1.37368163e+01 -2.00993692e+01 -7.12845128e+00 | 1.37368163e+01 -2.00993692e+01 -7.12845128e+00 1 -2.32817813e+01 1.65409719e+01 -9.02822274e+00 | -2.32817813e+01 1.65409719e+01 -9.02822274e+00 2 -4.21481661e+00 -9.44786325e+00 -1.37438603e+00 | -4.21481661e+00 -9.44786325e+00 -1.37438603e+00 3 1.37597816e+01 1.30062605e+01 1.75310601e+01 | 1.37597816e+01 1.30062605e+01 1.75310601e+01 4 1.37368163e+01 -2.00993692e+01 -7.12845128e+00 | 1.37368163e+01 -2.00993692e+01 -7.12845128e+00 5 -2.32817813e+01 1.65409719e+01 -9.02822274e+00 | -2.32817813e+01 1.65409719e+01 -9.02822274e+00 6 -4.21481661e+00 -9.44786325e+00 -1.37438603e+00 | -4.21481661e+00 -9.44786325e+00 -1.37438603e+00 7 1.37597816e+01 1.30062605e+01 1.75310601e+01 | 1.37597816e+01 1.30062605e+01 1.75310601e+01 8 1.37368163e+01 -2.00993692e+01 -7.12845128e+00 | 1.37368163e+01 -2.00993692e+01 -7.12845128e+00 9 -2.32817813e+01 1.65409719e+01 -9.02822274e+00 | -2.32817813e+01 1.65409719e+01 -9.02822274e+00 10 -4.21481661e+00 -9.44786325e+00 -1.37438603e+00 | -4.21481661e+00 -9.44786325e+00 -1.37438603e+00 11 1.37597816e+01 1.30062605e+01 1.75310601e+01 | 1.37597816e+01 1.30062605e+01 1.75310601e+01 12 1.37368163e+01 -2.00993692e+01 -7.12845128e+00 | 1.37368163e+01 -2.00993692e+01 -7.12845128e+00 13 -2.32817813e+01 1.65409719e+01 -9.02822274e+00 | -2.32817813e+01 1.65409719e+01 -9.02822274e+00 14 -4.21481661e+00 -9.44786325e+00 -1.37438603e+00 | -4.21481661e+00 -9.44786325e+00 -1.37438603e+00 15 1.37597816e+01 1.30062605e+01 1.75310601e+01 | 1.37597816e+01 1.30062605e+01 1.75310601e+01 16 1.37368163e+01 -2.00993692e+01 -7.12845128e+00 | 1.37368163e+01 -2.00993692e+01 -7.12845128e+00 17 -2.32817813e+01 1.65409719e+01 -9.02822274e+00 | -2.32817813e+01 1.65409719e+01 -9.02822274e+00 18 -4.21481661e+00 -9.44786325e+00 -1.37438603e+00 | -4.21481661e+00 -9.44786325e+00 -1.37438603e+00 19 1.37597816e+01 1.30062605e+01 1.75310601e+01 | 1.37597816e+01 1.30062605e+01 1.75310601e+01 20 1.37368163e+01 -2.00993692e+01 -7.12845128e+00 | 1.37368163e+01 -2.00993692e+01 -7.12845128e+00 21 -2.32817813e+01 1.65409719e+01 -9.02822274e+00 | -2.32817813e+01 1.65409719e+01 -9.02822274e+00 22 -4.21481661e+00 -9.44786325e+00 -1.37438603e+00 | -4.21481661e+00 -9.44786325e+00 -1.37438603e+00 23 1.37597816e+01 1.30062605e+01 1.75310601e+01 | 1.37597816e+01 1.30062605e+01 1.75310601e+01 24 1.37368163e+01 -2.00993692e+01 -7.12845128e+00 | 1.37368163e+01 -2.00993692e+01 -7.12845128e+00 25 -2.32817813e+01 1.65409719e+01 -9.02822274e+00 | -2.32817813e+01 1.65409719e+01 -9.02822274e+00 26 -4.21481661e+00 -9.44786325e+00 -1.37438603e+00 | -4.21481661e+00 -9.44786325e+00 -1.37438603e+00 27 1.37597816e+01 1.30062605e+01 1.75310601e+01 | 1.37597816e+01 1.30062605e+01 1.75310601e+01 28 1.37368163e+01 -2.00993692e+01 -7.12845128e+00 | 1.37368163e+01 -2.00993692e+01 -7.12845128e+00 29 -2.32817813e+01 1.65409719e+01 -9.02822274e+00 | -2.32817813e+01 1.65409719e+01 -9.02822274e+00 30 -4.21481661e+00 -9.44786325e+00 -1.37438603e+00 | -4.21481661e+00 -9.44786325e+00 -1.37438603e+00 31 1.37597816e+01 1.30062605e+01 1.75310601e+01 | 1.37597816e+01 1.30062605e+01 1.75310601e+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)) = 3.067123643085283 2^p V(r_1,...,r_N) = 3.067123643085272 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 -3.80986878e+00 2.96457362e+00 -1.52417156e+01 | -3.80986878e+00 2.96457362e+00 -1.52417156e+01 1 7.44545618e+00 4.18988050e+00 -1.85314868e+01 | 7.44545618e+00 4.18988050e+00 -1.85314868e+01 2 2.17723299e-01 -7.82175625e+00 1.40651628e+01 | 2.17723299e-01 -7.82175625e+00 1.40651628e+01 3 -3.85331070e+00 6.67302132e-01 1.97080396e+01 | -3.85331070e+00 6.67302132e-01 1.97080396e+01 4 -3.80986878e+00 2.96457362e+00 -1.52417156e+01 | -3.80986878e+00 2.96457362e+00 -1.52417156e+01 5 7.44545618e+00 4.18988050e+00 -1.85314868e+01 | 7.44545618e+00 4.18988050e+00 -1.85314868e+01 6 2.17723299e-01 -7.82175625e+00 1.40651628e+01 | 2.17723299e-01 -7.82175625e+00 1.40651628e+01 7 -3.85331070e+00 6.67302132e-01 1.97080396e+01 | -3.85331070e+00 6.67302132e-01 1.97080396e+01 8 -3.80986878e+00 2.96457362e+00 -1.52417156e+01 | -3.80986878e+00 2.96457362e+00 -1.52417156e+01 9 7.44545618e+00 4.18988050e+00 -1.85314868e+01 | 7.44545618e+00 4.18988050e+00 -1.85314868e+01 10 2.17723299e-01 -7.82175625e+00 1.40651628e+01 | 2.17723299e-01 -7.82175625e+00 1.40651628e+01 11 -3.85331070e+00 6.67302132e-01 1.97080396e+01 | -3.85331070e+00 6.67302132e-01 1.97080396e+01 12 -3.80986878e+00 2.96457362e+00 -1.52417156e+01 | -3.80986878e+00 2.96457362e+00 -1.52417156e+01 13 7.44545618e+00 4.18988050e+00 -1.85314868e+01 | 7.44545618e+00 4.18988050e+00 -1.85314868e+01 14 2.17723299e-01 -7.82175625e+00 1.40651628e+01 | 2.17723299e-01 -7.82175625e+00 1.40651628e+01 15 -3.85331070e+00 6.67302132e-01 1.97080396e+01 | -3.85331070e+00 6.67302132e-01 1.97080396e+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)) = -3.581225253212446 2^p V(r_1,...,r_N) = -3.5812252532124713 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 -1.04912966e+01 -9.95080548e+00 1.46746696e+01 | -1.04912966e+01 -9.95080548e+00 1.46746696e+01 1 6.96109895e+00 9.75129605e+00 1.24363390e+01 | 6.96109895e+00 9.75129605e+00 1.24363390e+01 2 1.25328513e+01 -1.16015957e+01 -1.57864074e+01 | 1.25328513e+01 -1.16015957e+01 -1.57864074e+01 3 -9.00265360e+00 1.18011051e+01 -1.13246011e+01 | -9.00265360e+00 1.18011051e+01 -1.13246011e+01 4 -1.04912966e+01 -9.95080548e+00 1.46746696e+01 | -1.04912966e+01 -9.95080548e+00 1.46746696e+01 5 6.96109895e+00 9.75129605e+00 1.24363390e+01 | 6.96109895e+00 9.75129605e+00 1.24363390e+01 6 1.25328513e+01 -1.16015957e+01 -1.57864074e+01 | 1.25328513e+01 -1.16015957e+01 -1.57864074e+01 7 -9.00265360e+00 1.18011051e+01 -1.13246011e+01 | -9.00265360e+00 1.18011051e+01 -1.13246011e+01 8 -1.04912966e+01 -9.95080548e+00 1.46746696e+01 | -1.04912966e+01 -9.95080548e+00 1.46746696e+01 9 6.96109895e+00 9.75129605e+00 1.24363390e+01 | 6.96109895e+00 9.75129605e+00 1.24363390e+01 10 1.25328513e+01 -1.16015957e+01 -1.57864074e+01 | 1.25328513e+01 -1.16015957e+01 -1.57864074e+01 11 -9.00265360e+00 1.18011051e+01 -1.13246011e+01 | -9.00265360e+00 1.18011051e+01 -1.13246011e+01 12 -1.04912966e+01 -9.95080548e+00 1.46746696e+01 | -1.04912966e+01 -9.95080548e+00 1.46746696e+01 13 6.96109895e+00 9.75129605e+00 1.24363390e+01 | 6.96109895e+00 9.75129605e+00 1.24363390e+01 14 1.25328513e+01 -1.16015957e+01 -1.57864074e+01 | 1.25328513e+01 -1.16015957e+01 -1.57864074e+01 15 -9.00265360e+00 1.18011051e+01 -1.13246011e+01 | -9.00265360e+00 1.18011051e+01 -1.13246011e+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)) = 12.314476745841283 2^p V(r_1,...,r_N) = 12.314476745841276 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 -1.12531538e+01 -1.37484373e+01 -1.68471014e+01 | -1.12531538e+01 -1.37484373e+01 -1.68471014e+01 1 8.41079335e+00 2.64833547e+01 -2.15503749e+01 | 8.41079335e+00 2.64833547e+01 -2.15503749e+01 2 1.06638220e+01 -2.45552200e+01 2.61929451e+01 | 1.06638220e+01 -2.45552200e+01 2.61929451e+01 3 -7.82146153e+00 1.18203027e+01 1.22045312e+01 | -7.82146153e+00 1.18203027e+01 1.22045312e+01 4 -1.12531538e+01 -1.37484373e+01 -1.68471014e+01 | -1.12531538e+01 -1.37484373e+01 -1.68471014e+01 5 8.41079335e+00 2.64833547e+01 -2.15503749e+01 | 8.41079335e+00 2.64833547e+01 -2.15503749e+01 6 1.06638220e+01 -2.45552200e+01 2.61929451e+01 | 1.06638220e+01 -2.45552200e+01 2.61929451e+01 7 -7.82146153e+00 1.18203027e+01 1.22045312e+01 | -7.82146153e+00 1.18203027e+01 1.22045312e+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)) = 0.4122408894623367 2^p V(r_1,...,r_N) = 0.41224088946233195 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 -1.33254619e+01 2.61588081e+00 2.57345527e+00 | -1.33254619e+01 2.61588081e+00 2.57345527e+00 1 1.39947725e+01 -1.09952376e+01 9.91398761e+00 | 1.39947725e+01 -1.09952376e+01 9.91398761e+00 2 1.54686936e+01 1.40448341e+01 -9.19985672e+00 | 1.54686936e+01 1.40448341e+01 -9.19985672e+00 3 -1.61380042e+01 -5.66547729e+00 -3.28758616e+00 | -1.61380042e+01 -5.66547729e+00 -3.28758616e+00 4 -1.33254619e+01 2.61588081e+00 2.57345527e+00 | -1.33254619e+01 2.61588081e+00 2.57345527e+00 5 1.39947725e+01 -1.09952376e+01 9.91398761e+00 | 1.39947725e+01 -1.09952376e+01 9.91398761e+00 6 1.54686936e+01 1.40448341e+01 -9.19985672e+00 | 1.54686936e+01 1.40448341e+01 -9.19985672e+00 7 -1.61380042e+01 -5.66547729e+00 -3.28758616e+00 | -1.61380042e+01 -5.66547729e+00 -3.28758616e+00 8 -1.33254619e+01 2.61588081e+00 2.57345527e+00 | -1.33254619e+01 2.61588081e+00 2.57345527e+00 9 1.39947725e+01 -1.09952376e+01 9.91398761e+00 | 1.39947725e+01 -1.09952376e+01 9.91398761e+00 10 1.54686936e+01 1.40448341e+01 -9.19985672e+00 | 1.54686936e+01 1.40448341e+01 -9.19985672e+00 11 -1.61380042e+01 -5.66547729e+00 -3.28758616e+00 | -1.61380042e+01 -5.66547729e+00 -3.28758616e+00 12 -1.33254619e+01 2.61588081e+00 2.57345527e+00 | -1.33254619e+01 2.61588081e+00 2.57345527e+00 13 1.39947725e+01 -1.09952376e+01 9.91398761e+00 | 1.39947725e+01 -1.09952376e+01 9.91398761e+00 14 1.54686936e+01 1.40448341e+01 -9.19985672e+00 | 1.54686936e+01 1.40448341e+01 -9.19985672e+00 15 -1.61380042e+01 -5.66547729e+00 -3.28758616e+00 | -1.61380042e+01 -5.66547729e+00 -3.28758616e+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)) = 25.432468614508668 2^p V(r_1,...,r_N) = 25.432468614508643 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 -2.33694619e+01 1.55268644e+01 -2.22886813e+01 | -2.33694619e+01 1.55268644e+01 -2.22886813e+01 1 2.87021805e+01 -1.51787402e+01 -2.32308485e+01 | 2.87021805e+01 -1.51787402e+01 -2.32308485e+01 2 2.15921000e+01 1.06450842e+01 2.12183014e+01 | 2.15921000e+01 1.06450842e+01 2.12183014e+01 3 -2.69248186e+01 -1.09932084e+01 2.43012283e+01 | -2.69248186e+01 -1.09932084e+01 2.43012283e+01 4 -2.33694619e+01 1.55268644e+01 -2.22886813e+01 | -2.33694619e+01 1.55268644e+01 -2.22886813e+01 5 2.87021805e+01 -1.51787402e+01 -2.32308485e+01 | 2.87021805e+01 -1.51787402e+01 -2.32308485e+01 6 2.15921000e+01 1.06450842e+01 2.12183014e+01 | 2.15921000e+01 1.06450842e+01 2.12183014e+01 7 -2.69248186e+01 -1.09932084e+01 2.43012283e+01 | -2.69248186e+01 -1.09932084e+01 2.43012283e+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)) = -8.217513657712638 2^p V(r_1,...,r_N) = -8.217513657712637 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 -6.95567097e+00 -1.01537016e+01 -6.82684122e+00 | -6.95567097e+00 -1.01537016e+01 -6.82684122e+00 1 9.12166355e+00 9.03840304e+00 -8.76930437e+00 | 9.12166355e+00 9.03840304e+00 -8.76930437e+00 2 5.88039353e+00 -8.92671405e+00 6.84926804e+00 | 5.88039353e+00 -8.92671405e+00 6.84926804e+00 3 -8.04638612e+00 1.00420126e+01 8.74687755e+00 | -8.04638612e+00 1.00420126e+01 8.74687755e+00 4 -6.95567097e+00 -1.01537016e+01 -6.82684122e+00 | -6.95567097e+00 -1.01537016e+01 -6.82684122e+00 5 9.12166355e+00 9.03840304e+00 -8.76930437e+00 | 9.12166355e+00 9.03840304e+00 -8.76930437e+00 6 5.88039353e+00 -8.92671405e+00 6.84926804e+00 | 5.88039353e+00 -8.92671405e+00 6.84926804e+00 7 -8.04638612e+00 1.00420126e+01 8.74687755e+00 | -8.04638612e+00 1.00420126e+01 8.74687755e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TTT (Configuration in file "config-Pd-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)) = 462.7248318127946 2^p V(r_1,...,r_N) = 462.72483181279443 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 -3.73283257e+01 4.68336729e+01 1.82218042e+01 | -3.73283257e+01 4.68336729e+01 1.82218042e+01 1 -2.17160293e+00 -3.58020548e+01 2.42655371e+01 | -2.17160293e+00 -3.58020548e+01 2.42655371e+01 2 1.25209043e+01 2.85945079e+01 -3.75329964e+01 | 1.25209043e+01 2.85945079e+01 -3.75329964e+01 3 2.69790243e+01 -3.96261260e+01 -4.95434495e+00 | 2.69790243e+01 -3.96261260e+01 -4.95434495e+00 4 -3.73283257e+01 4.68336729e+01 1.82218042e+01 | -3.73283257e+01 4.68336729e+01 1.82218042e+01 5 -2.17160293e+00 -3.58020548e+01 2.42655371e+01 | -2.17160293e+00 -3.58020548e+01 2.42655371e+01 6 1.25209043e+01 2.85945079e+01 -3.75329964e+01 | 1.25209043e+01 2.85945079e+01 -3.75329964e+01 7 2.69790243e+01 -3.96261260e+01 -4.95434495e+00 | 2.69790243e+01 -3.96261260e+01 -4.95434495e+00 8 -3.73283257e+01 4.68336729e+01 1.82218042e+01 | -3.73283257e+01 4.68336729e+01 1.82218042e+01 9 -2.17160293e+00 -3.58020548e+01 2.42655371e+01 | -2.17160293e+00 -3.58020548e+01 2.42655371e+01 10 1.25209043e+01 2.85945079e+01 -3.75329964e+01 | 1.25209043e+01 2.85945079e+01 -3.75329964e+01 11 2.69790243e+01 -3.96261260e+01 -4.95434495e+00 | 2.69790243e+01 -3.96261260e+01 -4.95434495e+00 12 -3.73283257e+01 4.68336729e+01 1.82218042e+01 | -3.73283257e+01 4.68336729e+01 1.82218042e+01 13 -2.17160293e+00 -3.58020548e+01 2.42655371e+01 | -2.17160293e+00 -3.58020548e+01 2.42655371e+01 14 1.25209043e+01 2.85945079e+01 -3.75329964e+01 | 1.25209043e+01 2.85945079e+01 -3.75329964e+01 15 2.69790243e+01 -3.96261260e+01 -4.95434495e+00 | 2.69790243e+01 -3.96261260e+01 -4.95434495e+00 16 -3.73283257e+01 4.68336729e+01 1.82218042e+01 | -3.73283257e+01 4.68336729e+01 1.82218042e+01 17 -2.17160293e+00 -3.58020548e+01 2.42655371e+01 | -2.17160293e+00 -3.58020548e+01 2.42655371e+01 18 1.25209043e+01 2.85945079e+01 -3.75329964e+01 | 1.25209043e+01 2.85945079e+01 -3.75329964e+01 19 2.69790243e+01 -3.96261260e+01 -4.95434495e+00 | 2.69790243e+01 -3.96261260e+01 -4.95434495e+00 20 -3.73283257e+01 4.68336729e+01 1.82218042e+01 | -3.73283257e+01 4.68336729e+01 1.82218042e+01 21 -2.17160293e+00 -3.58020548e+01 2.42655371e+01 | -2.17160293e+00 -3.58020548e+01 2.42655371e+01 22 1.25209043e+01 2.85945079e+01 -3.75329964e+01 | 1.25209043e+01 2.85945079e+01 -3.75329964e+01 23 2.69790243e+01 -3.96261260e+01 -4.95434495e+00 | 2.69790243e+01 -3.96261260e+01 -4.95434495e+00 24 -3.73283257e+01 4.68336729e+01 1.82218042e+01 | -3.73283257e+01 4.68336729e+01 1.82218042e+01 25 -2.17160293e+00 -3.58020548e+01 2.42655371e+01 | -2.17160293e+00 -3.58020548e+01 2.42655371e+01 26 1.25209043e+01 2.85945079e+01 -3.75329964e+01 | 1.25209043e+01 2.85945079e+01 -3.75329964e+01 27 2.69790243e+01 -3.96261260e+01 -4.95434495e+00 | 2.69790243e+01 -3.96261260e+01 -4.95434495e+00 28 -3.73283257e+01 4.68336729e+01 1.82218042e+01 | -3.73283257e+01 4.68336729e+01 1.82218042e+01 29 -2.17160293e+00 -3.58020548e+01 2.42655371e+01 | -2.17160293e+00 -3.58020548e+01 2.42655371e+01 30 1.25209043e+01 2.85945079e+01 -3.75329964e+01 | 1.25209043e+01 2.85945079e+01 -3.75329964e+01 31 2.69790243e+01 -3.96261260e+01 -4.95434495e+00 | 2.69790243e+01 -3.96261260e+01 -4.95434495e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TTF (Configuration in file "config-Pd-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)) = 296.23440177793645 2^p V(r_1,...,r_N) = 296.23440177793617 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 3.72323855e+01 7.02490919e+00 -6.43775263e+01 | 3.72323855e+01 7.02490919e+00 -6.43775263e+01 1 -3.71688745e+01 7.11336175e+01 -7.77613909e+01 | -3.71688745e+01 7.11336175e+01 -7.77613909e+01 2 4.21265961e+01 -4.26842476e+01 7.91776972e+01 | 4.21265961e+01 -4.26842476e+01 7.91776972e+01 3 -4.21901072e+01 -3.54742790e+01 6.29612200e+01 | -4.21901072e+01 -3.54742790e+01 6.29612200e+01 4 3.72323855e+01 7.02490919e+00 -6.43775263e+01 | 3.72323855e+01 7.02490919e+00 -6.43775263e+01 5 -3.71688745e+01 7.11336175e+01 -7.77613909e+01 | -3.71688745e+01 7.11336175e+01 -7.77613909e+01 6 4.21265961e+01 -4.26842476e+01 7.91776972e+01 | 4.21265961e+01 -4.26842476e+01 7.91776972e+01 7 -4.21901072e+01 -3.54742790e+01 6.29612200e+01 | -4.21901072e+01 -3.54742790e+01 6.29612200e+01 8 3.72323855e+01 7.02490919e+00 -6.43775263e+01 | 3.72323855e+01 7.02490919e+00 -6.43775263e+01 9 -3.71688745e+01 7.11336175e+01 -7.77613909e+01 | -3.71688745e+01 7.11336175e+01 -7.77613909e+01 10 4.21265961e+01 -4.26842476e+01 7.91776972e+01 | 4.21265961e+01 -4.26842476e+01 7.91776972e+01 11 -4.21901072e+01 -3.54742790e+01 6.29612200e+01 | -4.21901072e+01 -3.54742790e+01 6.29612200e+01 12 3.72323855e+01 7.02490919e+00 -6.43775263e+01 | 3.72323855e+01 7.02490919e+00 -6.43775263e+01 13 -3.71688745e+01 7.11336175e+01 -7.77613909e+01 | -3.71688745e+01 7.11336175e+01 -7.77613909e+01 14 4.21265961e+01 -4.26842476e+01 7.91776972e+01 | 4.21265961e+01 -4.26842476e+01 7.91776972e+01 15 -4.21901072e+01 -3.54742790e+01 6.29612200e+01 | -4.21901072e+01 -3.54742790e+01 6.29612200e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TFT (Configuration in file "config-Pd-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)) = 234.56163425287954 2^p V(r_1,...,r_N) = 234.5616342528794 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 4.98246353e+01 -6.44701523e+01 7.02951821e+01 | 4.98246353e+01 -6.44701523e+01 7.02951821e+01 1 1.84151470e+01 5.29951222e+01 4.97696725e+01 | 1.84151470e+01 5.29951222e+01 4.97696725e+01 2 -2.41550398e+01 -5.01266186e+01 -6.37568899e+01 | -2.41550398e+01 -5.01266186e+01 -6.37568899e+01 3 -4.40847425e+01 6.16016487e+01 -5.63079647e+01 | -4.40847425e+01 6.16016487e+01 -5.63079647e+01 4 4.98246353e+01 -6.44701523e+01 7.02951821e+01 | 4.98246353e+01 -6.44701523e+01 7.02951821e+01 5 1.84151470e+01 5.29951222e+01 4.97696725e+01 | 1.84151470e+01 5.29951222e+01 4.97696725e+01 6 -2.41550398e+01 -5.01266186e+01 -6.37568899e+01 | -2.41550398e+01 -5.01266186e+01 -6.37568899e+01 7 -4.40847425e+01 6.16016487e+01 -5.63079647e+01 | -4.40847425e+01 6.16016487e+01 -5.63079647e+01 8 4.98246353e+01 -6.44701523e+01 7.02951821e+01 | 4.98246353e+01 -6.44701523e+01 7.02951821e+01 9 1.84151470e+01 5.29951222e+01 4.97696725e+01 | 1.84151470e+01 5.29951222e+01 4.97696725e+01 10 -2.41550398e+01 -5.01266186e+01 -6.37568899e+01 | -2.41550398e+01 -5.01266186e+01 -6.37568899e+01 11 -4.40847425e+01 6.16016487e+01 -5.63079647e+01 | -4.40847425e+01 6.16016487e+01 -5.63079647e+01 12 4.98246353e+01 -6.44701523e+01 7.02951821e+01 | 4.98246353e+01 -6.44701523e+01 7.02951821e+01 13 1.84151470e+01 5.29951222e+01 4.97696725e+01 | 1.84151470e+01 5.29951222e+01 4.97696725e+01 14 -2.41550398e+01 -5.01266186e+01 -6.37568899e+01 | -2.41550398e+01 -5.01266186e+01 -6.37568899e+01 15 -4.40847425e+01 6.16016487e+01 -5.63079647e+01 | -4.40847425e+01 6.16016487e+01 -5.63079647e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TFF (Configuration in file "config-Pd-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)) = 49.571307245501686 2^p V(r_1,...,r_N) = 49.5713072455017 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.55468339e+00 -2.58376818e+01 -4.55905077e+01 | 8.55468339e+00 -2.58376818e+01 -4.55905077e+01 1 2.64937890e+01 2.52693788e+01 -4.60796492e+01 | 2.64937890e+01 2.52693788e+01 -4.60796492e+01 2 -1.88316891e+01 -2.90341108e+01 3.57877744e+01 | -1.88316891e+01 -2.90341108e+01 3.57877744e+01 3 -1.62167833e+01 2.96024138e+01 5.58823824e+01 | -1.62167833e+01 2.96024138e+01 5.58823824e+01 4 8.55468339e+00 -2.58376818e+01 -4.55905077e+01 | 8.55468339e+00 -2.58376818e+01 -4.55905077e+01 5 2.64937890e+01 2.52693788e+01 -4.60796492e+01 | 2.64937890e+01 2.52693788e+01 -4.60796492e+01 6 -1.88316891e+01 -2.90341108e+01 3.57877744e+01 | -1.88316891e+01 -2.90341108e+01 3.57877744e+01 7 -1.62167833e+01 2.96024138e+01 5.58823824e+01 | -1.62167833e+01 2.96024138e+01 5.58823824e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FTT (Configuration in file "config-Pd-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)) = 183.55129589736285 2^p V(r_1,...,r_N) = 183.551295897363 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 -5.76666634e+01 -1.98586682e+01 -5.34012296e+01 | -5.76666634e+01 -1.98586682e+01 -5.34012296e+01 1 4.20333761e+01 -2.73750325e+01 -2.40112676e+01 | 4.20333761e+01 -2.73750325e+01 -2.40112676e+01 2 7.19693144e+01 -6.30212270e+00 3.71009435e+01 | 7.19693144e+01 -6.30212270e+00 3.71009435e+01 3 -5.63360271e+01 5.35358234e+01 4.03115537e+01 | -5.63360271e+01 5.35358234e+01 4.03115537e+01 4 -5.76666634e+01 -1.98586682e+01 -5.34012296e+01 | -5.76666634e+01 -1.98586682e+01 -5.34012296e+01 5 4.20333761e+01 -2.73750325e+01 -2.40112676e+01 | 4.20333761e+01 -2.73750325e+01 -2.40112676e+01 6 7.19693144e+01 -6.30212270e+00 3.71009435e+01 | 7.19693144e+01 -6.30212270e+00 3.71009435e+01 7 -5.63360271e+01 5.35358234e+01 4.03115537e+01 | -5.63360271e+01 5.35358234e+01 4.03115537e+01 8 -5.76666634e+01 -1.98586682e+01 -5.34012296e+01 | -5.76666634e+01 -1.98586682e+01 -5.34012296e+01 9 4.20333761e+01 -2.73750325e+01 -2.40112676e+01 | 4.20333761e+01 -2.73750325e+01 -2.40112676e+01 10 7.19693144e+01 -6.30212270e+00 3.71009435e+01 | 7.19693144e+01 -6.30212270e+00 3.71009435e+01 11 -5.63360271e+01 5.35358234e+01 4.03115537e+01 | -5.63360271e+01 5.35358234e+01 4.03115537e+01 12 -5.76666634e+01 -1.98586682e+01 -5.34012296e+01 | -5.76666634e+01 -1.98586682e+01 -5.34012296e+01 13 4.20333761e+01 -2.73750325e+01 -2.40112676e+01 | 4.20333761e+01 -2.73750325e+01 -2.40112676e+01 14 7.19693144e+01 -6.30212270e+00 3.71009435e+01 | 7.19693144e+01 -6.30212270e+00 3.71009435e+01 15 -5.63360271e+01 5.35358234e+01 4.03115537e+01 | -5.63360271e+01 5.35358234e+01 4.03115537e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FTF (Configuration in file "config-Pd-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)) = 84.75833207473337 2^p V(r_1,...,r_N) = 84.75833207473335 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 -5.10246859e+01 3.39731256e+01 -4.59715124e+01 | -5.10246859e+01 3.39731256e+01 -4.59715124e+01 1 4.96755676e+01 -2.06648657e+01 -3.68953995e+01 | 4.96755676e+01 -2.06648657e+01 -3.68953995e+01 2 5.82849930e+01 6.51461104e+00 4.47508553e+01 | 5.82849930e+01 6.51461104e+00 4.47508553e+01 3 -5.69358747e+01 -1.98228710e+01 3.81160566e+01 | -5.69358747e+01 -1.98228710e+01 3.81160566e+01 4 -5.10246859e+01 3.39731256e+01 -4.59715124e+01 | -5.10246859e+01 3.39731256e+01 -4.59715124e+01 5 4.96755676e+01 -2.06648657e+01 -3.68953995e+01 | 4.96755676e+01 -2.06648657e+01 -3.68953995e+01 6 5.82849930e+01 6.51461104e+00 4.47508553e+01 | 5.82849930e+01 6.51461104e+00 4.47508553e+01 7 -5.69358747e+01 -1.98228710e+01 3.81160566e+01 | -5.69358747e+01 -1.98228710e+01 3.81160566e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FFT (Configuration in file "config-Pd-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)) = 45.050846431110394 2^p V(r_1,...,r_N) = 45.0508464311104 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 -3.62093689e+01 -5.10704499e+01 1.40823849e+01 | -3.62093689e+01 -5.10704499e+01 1.40823849e+01 1 5.29805922e+01 3.51743543e+01 2.15485809e+01 | 5.29805922e+01 3.51743543e+01 2.15485809e+01 2 2.28774391e+01 -2.01360882e+01 -1.34234131e+01 | 2.28774391e+01 -2.01360882e+01 -1.34234131e+01 3 -3.96486624e+01 3.60321838e+01 -2.22075527e+01 | -3.96486624e+01 3.60321838e+01 -2.22075527e+01 4 -3.62093689e+01 -5.10704499e+01 1.40823849e+01 | -3.62093689e+01 -5.10704499e+01 1.40823849e+01 5 5.29805922e+01 3.51743543e+01 2.15485809e+01 | 5.29805922e+01 3.51743543e+01 2.15485809e+01 6 2.28774391e+01 -2.01360882e+01 -1.34234131e+01 | 2.28774391e+01 -2.01360882e+01 -1.34234131e+01 7 -3.96486624e+01 3.60321838e+01 -2.22075527e+01 | -3.96486624e+01 3.60321838e+01 -2.22075527e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe Pd, PBC = TTT (Configuration in file "config-FePd-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)) = 131.4926285468445 2^p V(r_1,...,r_N) = 131.49262854684483 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.61493592e+00 -1.11837090e-01 1.10559397e+01 | -8.61493592e+00 -1.11837090e-01 1.10559397e+01 1 1.59769565e+01 -1.91063109e+01 -1.01894906e+01 | 1.59769565e+01 -1.91063109e+01 -1.01894906e+01 2 9.68999149e+00 -2.43084447e+01 2.53777938e+00 | 9.68999149e+00 -2.43084447e+01 2.53777938e+00 3 -1.70520120e+01 4.35265928e+01 -3.40422849e+00 | -1.70520120e+01 4.35265928e+01 -3.40422849e+00 4 -8.61493592e+00 -1.11837090e-01 1.10559397e+01 | -8.61493592e+00 -1.11837090e-01 1.10559397e+01 5 1.59769565e+01 -1.91063109e+01 -1.01894906e+01 | 1.59769565e+01 -1.91063109e+01 -1.01894906e+01 6 9.68999149e+00 -2.43084447e+01 2.53777938e+00 | 9.68999149e+00 -2.43084447e+01 2.53777938e+00 7 -1.70520120e+01 4.35265928e+01 -3.40422849e+00 | -1.70520120e+01 4.35265928e+01 -3.40422849e+00 8 -8.61493592e+00 -1.11837090e-01 1.10559397e+01 | -8.61493592e+00 -1.11837090e-01 1.10559397e+01 9 1.59769565e+01 -1.91063109e+01 -1.01894906e+01 | 1.59769565e+01 -1.91063109e+01 -1.01894906e+01 10 9.68999149e+00 -2.43084447e+01 2.53777938e+00 | 9.68999149e+00 -2.43084447e+01 2.53777938e+00 11 -1.70520120e+01 4.35265928e+01 -3.40422849e+00 | -1.70520120e+01 4.35265928e+01 -3.40422849e+00 12 -8.61493592e+00 -1.11837090e-01 1.10559397e+01 | -8.61493592e+00 -1.11837090e-01 1.10559397e+01 13 1.59769565e+01 -1.91063109e+01 -1.01894906e+01 | 1.59769565e+01 -1.91063109e+01 -1.01894906e+01 14 9.68999149e+00 -2.43084447e+01 2.53777938e+00 | 9.68999149e+00 -2.43084447e+01 2.53777938e+00 15 -1.70520120e+01 4.35265928e+01 -3.40422849e+00 | -1.70520120e+01 4.35265928e+01 -3.40422849e+00 16 -8.61493592e+00 -1.11837090e-01 1.10559397e+01 | -8.61493592e+00 -1.11837090e-01 1.10559397e+01 17 1.59769565e+01 -1.91063109e+01 -1.01894906e+01 | 1.59769565e+01 -1.91063109e+01 -1.01894906e+01 18 9.68999149e+00 -2.43084447e+01 2.53777938e+00 | 9.68999149e+00 -2.43084447e+01 2.53777938e+00 19 -1.70520120e+01 4.35265928e+01 -3.40422849e+00 | -1.70520120e+01 4.35265928e+01 -3.40422849e+00 20 -8.61493592e+00 -1.11837090e-01 1.10559397e+01 | -8.61493592e+00 -1.11837090e-01 1.10559397e+01 21 1.59769565e+01 -1.91063109e+01 -1.01894906e+01 | 1.59769565e+01 -1.91063109e+01 -1.01894906e+01 22 9.68999149e+00 -2.43084447e+01 2.53777938e+00 | 9.68999149e+00 -2.43084447e+01 2.53777938e+00 23 -1.70520120e+01 4.35265928e+01 -3.40422849e+00 | -1.70520120e+01 4.35265928e+01 -3.40422849e+00 24 -8.61493592e+00 -1.11837090e-01 1.10559397e+01 | -8.61493592e+00 -1.11837090e-01 1.10559397e+01 25 1.59769565e+01 -1.91063109e+01 -1.01894906e+01 | 1.59769565e+01 -1.91063109e+01 -1.01894906e+01 26 9.68999149e+00 -2.43084447e+01 2.53777938e+00 | 9.68999149e+00 -2.43084447e+01 2.53777938e+00 27 -1.70520120e+01 4.35265928e+01 -3.40422849e+00 | -1.70520120e+01 4.35265928e+01 -3.40422849e+00 28 -8.61493592e+00 -1.11837090e-01 1.10559397e+01 | -8.61493592e+00 -1.11837090e-01 1.10559397e+01 29 1.59769565e+01 -1.91063109e+01 -1.01894906e+01 | 1.59769565e+01 -1.91063109e+01 -1.01894906e+01 30 9.68999149e+00 -2.43084447e+01 2.53777938e+00 | 9.68999149e+00 -2.43084447e+01 2.53777938e+00 31 -1.70520120e+01 4.35265928e+01 -3.40422849e+00 | -1.70520120e+01 4.35265928e+01 -3.40422849e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe Pd, PBC = TTF (Configuration in file "config-FePd-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)) = 70.77803576127218 2^p V(r_1,...,r_N) = 70.77803576127204 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 1.49051297e+01 -3.31035078e+00 -2.17321993e+01 | 1.49051297e+01 -3.31035078e+00 -2.17321993e+01 1 -1.78030256e+01 8.78651528e+00 -4.11455034e+01 | -1.78030256e+01 8.78651528e+00 -4.11455034e+01 2 3.37343840e-01 -1.61855641e+01 8.22453118e+00 | 3.37343840e-01 -1.61855641e+01 8.22453118e+00 3 2.56055201e+00 1.07093996e+01 5.46531715e+01 | 2.56055201e+00 1.07093996e+01 5.46531715e+01 4 1.49051297e+01 -3.31035078e+00 -2.17321993e+01 | 1.49051297e+01 -3.31035078e+00 -2.17321993e+01 5 -1.78030256e+01 8.78651528e+00 -4.11455034e+01 | -1.78030256e+01 8.78651528e+00 -4.11455034e+01 6 3.37343840e-01 -1.61855641e+01 8.22453118e+00 | 3.37343840e-01 -1.61855641e+01 8.22453118e+00 7 2.56055201e+00 1.07093996e+01 5.46531715e+01 | 2.56055201e+00 1.07093996e+01 5.46531715e+01 8 1.49051297e+01 -3.31035078e+00 -2.17321993e+01 | 1.49051297e+01 -3.31035078e+00 -2.17321993e+01 9 -1.78030256e+01 8.78651528e+00 -4.11455034e+01 | -1.78030256e+01 8.78651528e+00 -4.11455034e+01 10 3.37343840e-01 -1.61855641e+01 8.22453118e+00 | 3.37343840e-01 -1.61855641e+01 8.22453118e+00 11 2.56055201e+00 1.07093996e+01 5.46531715e+01 | 2.56055201e+00 1.07093996e+01 5.46531715e+01 12 1.49051297e+01 -3.31035078e+00 -2.17321993e+01 | 1.49051297e+01 -3.31035078e+00 -2.17321993e+01 13 -1.78030256e+01 8.78651528e+00 -4.11455034e+01 | -1.78030256e+01 8.78651528e+00 -4.11455034e+01 14 3.37343840e-01 -1.61855641e+01 8.22453118e+00 | 3.37343840e-01 -1.61855641e+01 8.22453118e+00 15 2.56055201e+00 1.07093996e+01 5.46531715e+01 | 2.56055201e+00 1.07093996e+01 5.46531715e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe Pd, PBC = TFT (Configuration in file "config-FePd-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)) = 16.212772620248288 2^p V(r_1,...,r_N) = 16.21277262024829 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.07923547e+00 -4.21558787e+00 -6.92943390e+00 | -8.07923547e+00 -4.21558787e+00 -6.92943390e+00 1 6.91637062e+00 1.34584744e+01 4.83944372e+00 | 6.91637062e+00 1.34584744e+01 4.83944372e+00 2 1.25570557e+01 -3.34519772e+01 6.96455910e+00 | 1.25570557e+01 -3.34519772e+01 6.96455910e+00 3 -1.13941908e+01 2.42090907e+01 -4.87456892e+00 | -1.13941908e+01 2.42090907e+01 -4.87456892e+00 4 -8.07923547e+00 -4.21558787e+00 -6.92943390e+00 | -8.07923547e+00 -4.21558787e+00 -6.92943390e+00 5 6.91637062e+00 1.34584744e+01 4.83944372e+00 | 6.91637062e+00 1.34584744e+01 4.83944372e+00 6 1.25570557e+01 -3.34519772e+01 6.96455910e+00 | 1.25570557e+01 -3.34519772e+01 6.96455910e+00 7 -1.13941908e+01 2.42090907e+01 -4.87456892e+00 | -1.13941908e+01 2.42090907e+01 -4.87456892e+00 8 -8.07923547e+00 -4.21558787e+00 -6.92943390e+00 | -8.07923547e+00 -4.21558787e+00 -6.92943390e+00 9 6.91637062e+00 1.34584744e+01 4.83944372e+00 | 6.91637062e+00 1.34584744e+01 4.83944372e+00 10 1.25570557e+01 -3.34519772e+01 6.96455910e+00 | 1.25570557e+01 -3.34519772e+01 6.96455910e+00 11 -1.13941908e+01 2.42090907e+01 -4.87456892e+00 | -1.13941908e+01 2.42090907e+01 -4.87456892e+00 12 -8.07923547e+00 -4.21558787e+00 -6.92943390e+00 | -8.07923547e+00 -4.21558787e+00 -6.92943390e+00 13 6.91637062e+00 1.34584744e+01 4.83944372e+00 | 6.91637062e+00 1.34584744e+01 4.83944372e+00 14 1.25570557e+01 -3.34519772e+01 6.96455910e+00 | 1.25570557e+01 -3.34519772e+01 6.96455910e+00 15 -1.13941908e+01 2.42090907e+01 -4.87456892e+00 | -1.13941908e+01 2.42090907e+01 -4.87456892e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe Pd, PBC = TFF (Configuration in file "config-FePd-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)) = 1.5041821820889525 2^p V(r_1,...,r_N) = 1.504182182088949 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 -9.54669988e+00 -1.65942954e+01 -1.24885219e+01 | -9.54669988e+00 -1.65942954e+01 -1.24885219e+01 1 1.35792984e+01 1.35735846e+01 -1.20847469e+01 | 1.35792984e+01 1.35735846e+01 -1.20847469e+01 2 5.03094687e+00 -8.09064062e+00 8.89218280e+00 | 5.03094687e+00 -8.09064062e+00 8.89218280e+00 3 -9.06354543e+00 1.11113514e+01 1.56810860e+01 | -9.06354543e+00 1.11113514e+01 1.56810860e+01 4 -9.54669988e+00 -1.65942954e+01 -1.24885219e+01 | -9.54669988e+00 -1.65942954e+01 -1.24885219e+01 5 1.35792984e+01 1.35735846e+01 -1.20847469e+01 | 1.35792984e+01 1.35735846e+01 -1.20847469e+01 6 5.03094687e+00 -8.09064062e+00 8.89218280e+00 | 5.03094687e+00 -8.09064062e+00 8.89218280e+00 7 -9.06354543e+00 1.11113514e+01 1.56810860e+01 | -9.06354543e+00 1.11113514e+01 1.56810860e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe Pd, PBC = FTT (Configuration in file "config-FePd-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)) = 32.4969034326247 2^p V(r_1,...,r_N) = 32.49690343262475 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 -1.29174806e+01 -2.67225250e+01 -1.77734625e+01 | -1.29174806e+01 -2.67225250e+01 -1.77734625e+01 1 1.05489166e+01 -3.30551167e+00 -3.67528724e+00 | 1.05489166e+01 -3.30551167e+00 -3.67528724e+00 2 1.24459923e+01 7.07166113e+00 1.02632668e+01 | 1.24459923e+01 7.07166113e+00 1.02632668e+01 3 -1.00774282e+01 2.29563755e+01 1.11854829e+01 | -1.00774282e+01 2.29563755e+01 1.11854829e+01 4 -1.29174806e+01 -2.67225250e+01 -1.77734625e+01 | -1.29174806e+01 -2.67225250e+01 -1.77734625e+01 5 1.05489166e+01 -3.30551167e+00 -3.67528724e+00 | 1.05489166e+01 -3.30551167e+00 -3.67528724e+00 6 1.24459923e+01 7.07166113e+00 1.02632668e+01 | 1.24459923e+01 7.07166113e+00 1.02632668e+01 7 -1.00774282e+01 2.29563755e+01 1.11854829e+01 | -1.00774282e+01 2.29563755e+01 1.11854829e+01 8 -1.29174806e+01 -2.67225250e+01 -1.77734625e+01 | -1.29174806e+01 -2.67225250e+01 -1.77734625e+01 9 1.05489166e+01 -3.30551167e+00 -3.67528724e+00 | 1.05489166e+01 -3.30551167e+00 -3.67528724e+00 10 1.24459923e+01 7.07166113e+00 1.02632668e+01 | 1.24459923e+01 7.07166113e+00 1.02632668e+01 11 -1.00774282e+01 2.29563755e+01 1.11854829e+01 | -1.00774282e+01 2.29563755e+01 1.11854829e+01 12 -1.29174806e+01 -2.67225250e+01 -1.77734625e+01 | -1.29174806e+01 -2.67225250e+01 -1.77734625e+01 13 1.05489166e+01 -3.30551167e+00 -3.67528724e+00 | 1.05489166e+01 -3.30551167e+00 -3.67528724e+00 14 1.24459923e+01 7.07166113e+00 1.02632668e+01 | 1.24459923e+01 7.07166113e+00 1.02632668e+01 15 -1.00774282e+01 2.29563755e+01 1.11854829e+01 | -1.00774282e+01 2.29563755e+01 1.11854829e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe Pd, PBC = FTF (Configuration in file "config-FePd-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)) = 7.489201682193939 2^p V(r_1,...,r_N) = 7.489201682193937 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 -2.06463748e+01 1.71763589e+00 -1.58640080e+01 | -2.06463748e+01 1.71763589e+00 -1.58640080e+01 1 6.03497252e+00 4.76111636e+00 -1.04457289e+01 | 6.03497252e+00 4.76111636e+00 -1.04457289e+01 2 2.31916069e+01 -1.30554798e+01 2.02578572e+01 | 2.31916069e+01 -1.30554798e+01 2.02578572e+01 3 -8.58020462e+00 6.57672754e+00 6.05187978e+00 | -8.58020462e+00 6.57672754e+00 6.05187978e+00 4 -2.06463748e+01 1.71763589e+00 -1.58640080e+01 | -2.06463748e+01 1.71763589e+00 -1.58640080e+01 5 6.03497252e+00 4.76111636e+00 -1.04457289e+01 | 6.03497252e+00 4.76111636e+00 -1.04457289e+01 6 2.31916069e+01 -1.30554798e+01 2.02578572e+01 | 2.31916069e+01 -1.30554798e+01 2.02578572e+01 7 -8.58020462e+00 6.57672754e+00 6.05187978e+00 | -8.58020462e+00 6.57672754e+00 6.05187978e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe Pd, PBC = FFT (Configuration in file "config-FePd-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)) = 11.152707357459127 2^p V(r_1,...,r_N) = 11.15270735745912 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.92191322e+00 -9.28430486e+00 2.65278653e-01 | -8.92191322e+00 -9.28430486e+00 2.65278653e-01 1 1.68626845e+01 9.28824819e+00 -1.66101781e+01 | 1.68626845e+01 9.28824819e+00 -1.66101781e+01 2 1.24537436e+01 -7.23103045e+00 -5.66665354e+00 | 1.24537436e+01 -7.23103045e+00 -5.66665354e+00 3 -2.03945148e+01 7.22708712e+00 2.20115530e+01 | -2.03945148e+01 7.22708712e+00 2.20115530e+01 4 -8.92191322e+00 -9.28430486e+00 2.65278653e-01 | -8.92191322e+00 -9.28430486e+00 2.65278653e-01 5 1.68626845e+01 9.28824819e+00 -1.66101781e+01 | 1.68626845e+01 9.28824819e+00 -1.66101781e+01 6 1.24537436e+01 -7.23103045e+00 -5.66665354e+00 | 1.24537436e+01 -7.23103045e+00 -5.66665354e+00 7 -2.03945148e+01 7.22708712e+00 2.20115530e+01 | -2.03945148e+01 7.22708712e+00 2.20115530e+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.