!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_KoJimLee_2012_FeP__MO_179420363944_001 Supported species : Fe P 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) = 42.90868037641425 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) = 3.0671236430852713 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) = -3.5812252532124575 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) = 12.31447674584128 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) = 0.41224088946237036 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) = 25.43246861450867 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) = -8.217513657712635 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 = P, PBC = TTT (Configuration in file "config-P-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)) = 90.81207573115334 2^p V(r_1,...,r_N) = 90.81207573115341 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 3.94786325e-01 2.19851273e+00 5.43521339e+00 | 3.94786325e-01 2.19851273e+00 5.43521339e+00 1 7.83780608e+00 -6.30797470e+00 8.51687443e-01 | 7.83780608e+00 -6.30797470e+00 8.51687443e-01 2 -2.81645354e+00 1.94467077e+00 1.12103884e+00 | -2.81645354e+00 1.94467077e+00 1.12103884e+00 3 -5.41613886e+00 2.16479121e+00 -7.40793968e+00 | -5.41613886e+00 2.16479121e+00 -7.40793968e+00 4 3.94786325e-01 2.19851273e+00 5.43521339e+00 | 3.94786325e-01 2.19851273e+00 5.43521339e+00 5 7.83780608e+00 -6.30797470e+00 8.51687443e-01 | 7.83780608e+00 -6.30797470e+00 8.51687443e-01 6 -2.81645354e+00 1.94467077e+00 1.12103884e+00 | -2.81645354e+00 1.94467077e+00 1.12103884e+00 7 -5.41613886e+00 2.16479121e+00 -7.40793968e+00 | -5.41613886e+00 2.16479121e+00 -7.40793968e+00 8 3.94786325e-01 2.19851273e+00 5.43521339e+00 | 3.94786325e-01 2.19851273e+00 5.43521339e+00 9 7.83780608e+00 -6.30797470e+00 8.51687443e-01 | 7.83780608e+00 -6.30797470e+00 8.51687443e-01 10 -2.81645354e+00 1.94467077e+00 1.12103884e+00 | -2.81645354e+00 1.94467077e+00 1.12103884e+00 11 -5.41613886e+00 2.16479121e+00 -7.40793968e+00 | -5.41613886e+00 2.16479121e+00 -7.40793968e+00 12 3.94786325e-01 2.19851273e+00 5.43521339e+00 | 3.94786325e-01 2.19851273e+00 5.43521339e+00 13 7.83780608e+00 -6.30797470e+00 8.51687443e-01 | 7.83780608e+00 -6.30797470e+00 8.51687443e-01 14 -2.81645354e+00 1.94467077e+00 1.12103884e+00 | -2.81645354e+00 1.94467077e+00 1.12103884e+00 15 -5.41613886e+00 2.16479121e+00 -7.40793968e+00 | -5.41613886e+00 2.16479121e+00 -7.40793968e+00 16 3.94786325e-01 2.19851273e+00 5.43521339e+00 | 3.94786325e-01 2.19851273e+00 5.43521339e+00 17 7.83780608e+00 -6.30797470e+00 8.51687443e-01 | 7.83780608e+00 -6.30797470e+00 8.51687443e-01 18 -2.81645354e+00 1.94467077e+00 1.12103884e+00 | -2.81645354e+00 1.94467077e+00 1.12103884e+00 19 -5.41613886e+00 2.16479121e+00 -7.40793968e+00 | -5.41613886e+00 2.16479121e+00 -7.40793968e+00 20 3.94786325e-01 2.19851273e+00 5.43521339e+00 | 3.94786325e-01 2.19851273e+00 5.43521339e+00 21 7.83780608e+00 -6.30797470e+00 8.51687443e-01 | 7.83780608e+00 -6.30797470e+00 8.51687443e-01 22 -2.81645354e+00 1.94467077e+00 1.12103884e+00 | -2.81645354e+00 1.94467077e+00 1.12103884e+00 23 -5.41613886e+00 2.16479121e+00 -7.40793968e+00 | -5.41613886e+00 2.16479121e+00 -7.40793968e+00 24 3.94786325e-01 2.19851273e+00 5.43521339e+00 | 3.94786325e-01 2.19851273e+00 5.43521339e+00 25 7.83780608e+00 -6.30797470e+00 8.51687443e-01 | 7.83780608e+00 -6.30797470e+00 8.51687443e-01 26 -2.81645354e+00 1.94467077e+00 1.12103884e+00 | -2.81645354e+00 1.94467077e+00 1.12103884e+00 27 -5.41613886e+00 2.16479121e+00 -7.40793968e+00 | -5.41613886e+00 2.16479121e+00 -7.40793968e+00 28 3.94786325e-01 2.19851273e+00 5.43521339e+00 | 3.94786325e-01 2.19851273e+00 5.43521339e+00 29 7.83780608e+00 -6.30797470e+00 8.51687443e-01 | 7.83780608e+00 -6.30797470e+00 8.51687443e-01 30 -2.81645354e+00 1.94467077e+00 1.12103884e+00 | -2.81645354e+00 1.94467077e+00 1.12103884e+00 31 -5.41613886e+00 2.16479121e+00 -7.40793968e+00 | -5.41613886e+00 2.16479121e+00 -7.40793968e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = P, PBC = TTF (Configuration in file "config-P-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)) = 47.52041431733368 2^p V(r_1,...,r_N) = 47.52041431733369 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 1.02203225e+01 -1.21689908e+01 -2.01173328e+01 | 1.02203225e+01 -1.21689908e+01 -2.01173328e+01 1 -7.08322273e+00 1.07421716e+01 -1.89862714e+01 | -7.08322273e+00 1.07421716e+01 -1.89862714e+01 2 3.96185861e+00 -6.23227727e+00 1.77076823e+01 | 3.96185861e+00 -6.23227727e+00 1.77076823e+01 3 -7.09895835e+00 7.65909646e+00 2.13959219e+01 | -7.09895835e+00 7.65909646e+00 2.13959219e+01 4 1.02203225e+01 -1.21689908e+01 -2.01173328e+01 | 1.02203225e+01 -1.21689908e+01 -2.01173328e+01 5 -7.08322273e+00 1.07421716e+01 -1.89862714e+01 | -7.08322273e+00 1.07421716e+01 -1.89862714e+01 6 3.96185861e+00 -6.23227727e+00 1.77076823e+01 | 3.96185861e+00 -6.23227727e+00 1.77076823e+01 7 -7.09895835e+00 7.65909646e+00 2.13959219e+01 | -7.09895835e+00 7.65909646e+00 2.13959219e+01 8 1.02203225e+01 -1.21689908e+01 -2.01173328e+01 | 1.02203225e+01 -1.21689908e+01 -2.01173328e+01 9 -7.08322273e+00 1.07421716e+01 -1.89862714e+01 | -7.08322273e+00 1.07421716e+01 -1.89862714e+01 10 3.96185861e+00 -6.23227727e+00 1.77076823e+01 | 3.96185861e+00 -6.23227727e+00 1.77076823e+01 11 -7.09895835e+00 7.65909646e+00 2.13959219e+01 | -7.09895835e+00 7.65909646e+00 2.13959219e+01 12 1.02203225e+01 -1.21689908e+01 -2.01173328e+01 | 1.02203225e+01 -1.21689908e+01 -2.01173328e+01 13 -7.08322273e+00 1.07421716e+01 -1.89862714e+01 | -7.08322273e+00 1.07421716e+01 -1.89862714e+01 14 3.96185861e+00 -6.23227727e+00 1.77076823e+01 | 3.96185861e+00 -6.23227727e+00 1.77076823e+01 15 -7.09895835e+00 7.65909646e+00 2.13959219e+01 | -7.09895835e+00 7.65909646e+00 2.13959219e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = P, PBC = TFT (Configuration in file "config-P-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)) = 46.02828661192712 2^p V(r_1,...,r_N) = 46.02828661192708 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 1.45311022e+01 -1.39105992e+01 2.09306522e+01 | 1.45311022e+01 -1.39105992e+01 2.09306522e+01 1 1.36088097e+00 1.97160538e+01 1.99971786e+01 | 1.36088097e+00 1.97160538e+01 1.99971786e+01 2 -4.66133706e+00 -2.26473132e+01 -2.57402722e+01 | -4.66133706e+00 -2.26473132e+01 -2.57402722e+01 3 -1.12306461e+01 1.68418586e+01 -1.51875586e+01 | -1.12306461e+01 1.68418586e+01 -1.51875586e+01 4 1.45311022e+01 -1.39105992e+01 2.09306522e+01 | 1.45311022e+01 -1.39105992e+01 2.09306522e+01 5 1.36088097e+00 1.97160538e+01 1.99971786e+01 | 1.36088097e+00 1.97160538e+01 1.99971786e+01 6 -4.66133706e+00 -2.26473132e+01 -2.57402722e+01 | -4.66133706e+00 -2.26473132e+01 -2.57402722e+01 7 -1.12306461e+01 1.68418586e+01 -1.51875586e+01 | -1.12306461e+01 1.68418586e+01 -1.51875586e+01 8 1.45311022e+01 -1.39105992e+01 2.09306522e+01 | 1.45311022e+01 -1.39105992e+01 2.09306522e+01 9 1.36088097e+00 1.97160538e+01 1.99971786e+01 | 1.36088097e+00 1.97160538e+01 1.99971786e+01 10 -4.66133706e+00 -2.26473132e+01 -2.57402722e+01 | -4.66133706e+00 -2.26473132e+01 -2.57402722e+01 11 -1.12306461e+01 1.68418586e+01 -1.51875586e+01 | -1.12306461e+01 1.68418586e+01 -1.51875586e+01 12 1.45311022e+01 -1.39105992e+01 2.09306522e+01 | 1.45311022e+01 -1.39105992e+01 2.09306522e+01 13 1.36088097e+00 1.97160538e+01 1.99971786e+01 | 1.36088097e+00 1.97160538e+01 1.99971786e+01 14 -4.66133706e+00 -2.26473132e+01 -2.57402722e+01 | -4.66133706e+00 -2.26473132e+01 -2.57402722e+01 15 -1.12306461e+01 1.68418586e+01 -1.51875586e+01 | -1.12306461e+01 1.68418586e+01 -1.51875586e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = P, PBC = TFF (Configuration in file "config-P-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 17.69818341055264 2^p V(r_1,...,r_N) = 17.69818341055265 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 -4.49506118e+00 -2.42261519e+01 -1.72143112e+01 | -4.49506118e+00 -2.42261519e+01 -1.72143112e+01 1 3.66613019e-01 1.84097672e+01 -2.16923059e+01 | 3.66613019e-01 1.84097672e+01 -2.16923059e+01 2 1.22271618e+00 -2.24329277e+01 1.84057949e+01 | 1.22271618e+00 -2.24329277e+01 1.84057949e+01 3 2.90573198e+00 2.82493124e+01 2.05008222e+01 | 2.90573198e+00 2.82493124e+01 2.05008222e+01 4 -4.49506118e+00 -2.42261519e+01 -1.72143112e+01 | -4.49506118e+00 -2.42261519e+01 -1.72143112e+01 5 3.66613019e-01 1.84097672e+01 -2.16923059e+01 | 3.66613019e-01 1.84097672e+01 -2.16923059e+01 6 1.22271618e+00 -2.24329277e+01 1.84057949e+01 | 1.22271618e+00 -2.24329277e+01 1.84057949e+01 7 2.90573198e+00 2.82493124e+01 2.05008222e+01 | 2.90573198e+00 2.82493124e+01 2.05008222e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = P, PBC = FTT (Configuration in file "config-P-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)) = 32.31247885441547 2^p V(r_1,...,r_N) = 32.3124788544155 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 -1.44312444e+01 -2.22229840e+01 -2.38306992e+01 | -1.44312444e+01 -2.22229840e+01 -2.38306992e+01 1 1.55233704e+01 9.31993890e+00 -1.09980692e+01 | 1.55233704e+01 9.31993890e+00 -1.09980692e+01 2 1.83004663e+01 -1.13150545e+01 8.82598995e+00 | 1.83004663e+01 -1.13150545e+01 8.82598995e+00 3 -1.93925923e+01 2.42180996e+01 2.60027784e+01 | -1.93925923e+01 2.42180996e+01 2.60027784e+01 4 -1.44312444e+01 -2.22229840e+01 -2.38306992e+01 | -1.44312444e+01 -2.22229840e+01 -2.38306992e+01 5 1.55233704e+01 9.31993890e+00 -1.09980692e+01 | 1.55233704e+01 9.31993890e+00 -1.09980692e+01 6 1.83004663e+01 -1.13150545e+01 8.82598995e+00 | 1.83004663e+01 -1.13150545e+01 8.82598995e+00 7 -1.93925923e+01 2.42180996e+01 2.60027784e+01 | -1.93925923e+01 2.42180996e+01 2.60027784e+01 8 -1.44312444e+01 -2.22229840e+01 -2.38306992e+01 | -1.44312444e+01 -2.22229840e+01 -2.38306992e+01 9 1.55233704e+01 9.31993890e+00 -1.09980692e+01 | 1.55233704e+01 9.31993890e+00 -1.09980692e+01 10 1.83004663e+01 -1.13150545e+01 8.82598995e+00 | 1.83004663e+01 -1.13150545e+01 8.82598995e+00 11 -1.93925923e+01 2.42180996e+01 2.60027784e+01 | -1.93925923e+01 2.42180996e+01 2.60027784e+01 12 -1.44312444e+01 -2.22229840e+01 -2.38306992e+01 | -1.44312444e+01 -2.22229840e+01 -2.38306992e+01 13 1.55233704e+01 9.31993890e+00 -1.09980692e+01 | 1.55233704e+01 9.31993890e+00 -1.09980692e+01 14 1.83004663e+01 -1.13150545e+01 8.82598995e+00 | 1.83004663e+01 -1.13150545e+01 8.82598995e+00 15 -1.93925923e+01 2.42180996e+01 2.60027784e+01 | -1.93925923e+01 2.42180996e+01 2.60027784e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = P, PBC = FTF (Configuration in file "config-P-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 18.109537512494565 2^p V(r_1,...,r_N) = 18.109537512494555 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 -2.11829817e+01 -6.96039372e+00 -2.12937916e+01 | -2.11829817e+01 -6.96039372e+00 -2.12937916e+01 1 2.23497408e+01 1.09353865e+01 -2.00342495e+01 | 2.23497408e+01 1.09353865e+01 -2.00342495e+01 2 1.81077533e+01 -9.07992916e+00 2.66803036e+01 | 1.81077533e+01 -9.07992916e+00 2.66803036e+01 3 -1.92745124e+01 5.10493636e+00 1.46477375e+01 | -1.92745124e+01 5.10493636e+00 1.46477375e+01 4 -2.11829817e+01 -6.96039372e+00 -2.12937916e+01 | -2.11829817e+01 -6.96039372e+00 -2.12937916e+01 5 2.23497408e+01 1.09353865e+01 -2.00342495e+01 | 2.23497408e+01 1.09353865e+01 -2.00342495e+01 6 1.81077533e+01 -9.07992916e+00 2.66803036e+01 | 1.81077533e+01 -9.07992916e+00 2.66803036e+01 7 -1.92745124e+01 5.10493636e+00 1.46477375e+01 | -1.92745124e+01 5.10493636e+00 1.46477375e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = P, PBC = FFT (Configuration in file "config-P-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)) = 8.86658151456904 2^p V(r_1,...,r_N) = 8.866581514569054 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 -1.48927069e+01 -2.47646902e+01 9.70098572e+00 | -1.48927069e+01 -2.47646902e+01 9.70098572e+00 1 2.11063700e+01 1.98166922e+01 9.67264678e+00 | 2.11063700e+01 1.98166922e+01 9.67264678e+00 2 1.38743871e+01 -1.11654115e+01 -5.01480201e+00 | 1.38743871e+01 -1.11654115e+01 -5.01480201e+00 3 -2.00880503e+01 1.61134095e+01 -1.43588305e+01 | -2.00880503e+01 1.61134095e+01 -1.43588305e+01 4 -1.48927069e+01 -2.47646902e+01 9.70098572e+00 | -1.48927069e+01 -2.47646902e+01 9.70098572e+00 5 2.11063700e+01 1.98166922e+01 9.67264678e+00 | 2.11063700e+01 1.98166922e+01 9.67264678e+00 6 1.38743871e+01 -1.11654115e+01 -5.01480201e+00 | 1.38743871e+01 -1.11654115e+01 -5.01480201e+00 7 -2.00880503e+01 1.61134095e+01 -1.43588305e+01 | -2.00880503e+01 1.61134095e+01 -1.43588305e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe P, PBC = TTT (Configuration in file "config-FeP-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)) = -3.9235450173000213 2^p V(r_1,...,r_N) = -3.923545017300042 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 -1.49805929e+01 -1.29937239e+01 -5.73849795e+00 | -1.49805929e+01 -1.29937239e+01 -5.73849795e+00 1 2.29906511e+01 6.73746542e+00 -1.09504197e+01 | 2.29906511e+01 6.73746542e+00 -1.09504197e+01 2 5.53202505e+00 8.61767033e+00 4.00408172e+00 | 5.53202505e+00 8.61767033e+00 4.00408172e+00 3 -1.35420833e+01 -2.36141188e+00 1.26848359e+01 | -1.35420833e+01 -2.36141188e+00 1.26848359e+01 4 -1.49805929e+01 -1.29937239e+01 -5.73849795e+00 | -1.49805929e+01 -1.29937239e+01 -5.73849795e+00 5 2.29906511e+01 6.73746542e+00 -1.09504197e+01 | 2.29906511e+01 6.73746542e+00 -1.09504197e+01 6 5.53202505e+00 8.61767033e+00 4.00408172e+00 | 5.53202505e+00 8.61767033e+00 4.00408172e+00 7 -1.35420833e+01 -2.36141188e+00 1.26848359e+01 | -1.35420833e+01 -2.36141188e+00 1.26848359e+01 8 -1.49805929e+01 -1.29937239e+01 -5.73849795e+00 | -1.49805929e+01 -1.29937239e+01 -5.73849795e+00 9 2.29906511e+01 6.73746542e+00 -1.09504197e+01 | 2.29906511e+01 6.73746542e+00 -1.09504197e+01 10 5.53202505e+00 8.61767033e+00 4.00408172e+00 | 5.53202505e+00 8.61767033e+00 4.00408172e+00 11 -1.35420833e+01 -2.36141188e+00 1.26848359e+01 | -1.35420833e+01 -2.36141188e+00 1.26848359e+01 12 -1.49805929e+01 -1.29937239e+01 -5.73849795e+00 | -1.49805929e+01 -1.29937239e+01 -5.73849795e+00 13 2.29906511e+01 6.73746542e+00 -1.09504197e+01 | 2.29906511e+01 6.73746542e+00 -1.09504197e+01 14 5.53202505e+00 8.61767033e+00 4.00408172e+00 | 5.53202505e+00 8.61767033e+00 4.00408172e+00 15 -1.35420833e+01 -2.36141188e+00 1.26848359e+01 | -1.35420833e+01 -2.36141188e+00 1.26848359e+01 16 -1.49805929e+01 -1.29937239e+01 -5.73849795e+00 | -1.49805929e+01 -1.29937239e+01 -5.73849795e+00 17 2.29906511e+01 6.73746542e+00 -1.09504197e+01 | 2.29906511e+01 6.73746542e+00 -1.09504197e+01 18 5.53202505e+00 8.61767033e+00 4.00408172e+00 | 5.53202505e+00 8.61767033e+00 4.00408172e+00 19 -1.35420833e+01 -2.36141188e+00 1.26848359e+01 | -1.35420833e+01 -2.36141188e+00 1.26848359e+01 20 -1.49805929e+01 -1.29937239e+01 -5.73849795e+00 | -1.49805929e+01 -1.29937239e+01 -5.73849795e+00 21 2.29906511e+01 6.73746542e+00 -1.09504197e+01 | 2.29906511e+01 6.73746542e+00 -1.09504197e+01 22 5.53202505e+00 8.61767033e+00 4.00408172e+00 | 5.53202505e+00 8.61767033e+00 4.00408172e+00 23 -1.35420833e+01 -2.36141188e+00 1.26848359e+01 | -1.35420833e+01 -2.36141188e+00 1.26848359e+01 24 -1.49805929e+01 -1.29937239e+01 -5.73849795e+00 | -1.49805929e+01 -1.29937239e+01 -5.73849795e+00 25 2.29906511e+01 6.73746542e+00 -1.09504197e+01 | 2.29906511e+01 6.73746542e+00 -1.09504197e+01 26 5.53202505e+00 8.61767033e+00 4.00408172e+00 | 5.53202505e+00 8.61767033e+00 4.00408172e+00 27 -1.35420833e+01 -2.36141188e+00 1.26848359e+01 | -1.35420833e+01 -2.36141188e+00 1.26848359e+01 28 -1.49805929e+01 -1.29937239e+01 -5.73849795e+00 | -1.49805929e+01 -1.29937239e+01 -5.73849795e+00 29 2.29906511e+01 6.73746542e+00 -1.09504197e+01 | 2.29906511e+01 6.73746542e+00 -1.09504197e+01 30 5.53202505e+00 8.61767033e+00 4.00408172e+00 | 5.53202505e+00 8.61767033e+00 4.00408172e+00 31 -1.35420833e+01 -2.36141188e+00 1.26848359e+01 | -1.35420833e+01 -2.36141188e+00 1.26848359e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe P, PBC = TTF (Configuration in file "config-FeP-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)) = -5.284649140334151 2^p V(r_1,...,r_N) = -5.284649140334141 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 -1.56786034e+01 5.00257500e+00 -1.08319048e+01 | -1.56786034e+01 5.00257500e+00 -1.08319048e+01 1 1.04783785e+01 -1.25312661e+01 -1.63648049e+01 | 1.04783785e+01 -1.25312661e+01 -1.63648049e+01 2 1.27806885e+01 1.00124405e+01 1.77998271e+01 | 1.27806885e+01 1.00124405e+01 1.77998271e+01 3 -7.58046364e+00 -2.48374940e+00 9.39688259e+00 | -7.58046364e+00 -2.48374940e+00 9.39688259e+00 4 -1.56786034e+01 5.00257500e+00 -1.08319048e+01 | -1.56786034e+01 5.00257500e+00 -1.08319048e+01 5 1.04783785e+01 -1.25312661e+01 -1.63648049e+01 | 1.04783785e+01 -1.25312661e+01 -1.63648049e+01 6 1.27806885e+01 1.00124405e+01 1.77998271e+01 | 1.27806885e+01 1.00124405e+01 1.77998271e+01 7 -7.58046364e+00 -2.48374940e+00 9.39688259e+00 | -7.58046364e+00 -2.48374940e+00 9.39688259e+00 8 -1.56786034e+01 5.00257500e+00 -1.08319048e+01 | -1.56786034e+01 5.00257500e+00 -1.08319048e+01 9 1.04783785e+01 -1.25312661e+01 -1.63648049e+01 | 1.04783785e+01 -1.25312661e+01 -1.63648049e+01 10 1.27806885e+01 1.00124405e+01 1.77998271e+01 | 1.27806885e+01 1.00124405e+01 1.77998271e+01 11 -7.58046364e+00 -2.48374940e+00 9.39688259e+00 | -7.58046364e+00 -2.48374940e+00 9.39688259e+00 12 -1.56786034e+01 5.00257500e+00 -1.08319048e+01 | -1.56786034e+01 5.00257500e+00 -1.08319048e+01 13 1.04783785e+01 -1.25312661e+01 -1.63648049e+01 | 1.04783785e+01 -1.25312661e+01 -1.63648049e+01 14 1.27806885e+01 1.00124405e+01 1.77998271e+01 | 1.27806885e+01 1.00124405e+01 1.77998271e+01 15 -7.58046364e+00 -2.48374940e+00 9.39688259e+00 | -7.58046364e+00 -2.48374940e+00 9.39688259e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe P, PBC = TFT (Configuration in file "config-FeP-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)) = -27.383000132274905 2^p V(r_1,...,r_N) = -27.383000132274887 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 -6.32502111e+00 -7.71255006e+00 -5.20160521e+00 | -6.32502111e+00 -7.71255006e+00 -5.20160521e+00 1 -6.33974264e+00 1.34582013e+01 -2.82601940e+00 | -6.33974264e+00 1.34582013e+01 -2.82601940e+00 2 -5.11839042e-01 -1.60559947e+01 4.77477419e+00 | -5.11839042e-01 -1.60559947e+01 4.77477419e+00 3 1.31766028e+01 1.03103434e+01 3.25285041e+00 | 1.31766028e+01 1.03103434e+01 3.25285041e+00 4 -6.32502111e+00 -7.71255006e+00 -5.20160521e+00 | -6.32502111e+00 -7.71255006e+00 -5.20160521e+00 5 -6.33974264e+00 1.34582013e+01 -2.82601940e+00 | -6.33974264e+00 1.34582013e+01 -2.82601940e+00 6 -5.11839042e-01 -1.60559947e+01 4.77477419e+00 | -5.11839042e-01 -1.60559947e+01 4.77477419e+00 7 1.31766028e+01 1.03103434e+01 3.25285041e+00 | 1.31766028e+01 1.03103434e+01 3.25285041e+00 8 -6.32502111e+00 -7.71255006e+00 -5.20160521e+00 | -6.32502111e+00 -7.71255006e+00 -5.20160521e+00 9 -6.33974264e+00 1.34582013e+01 -2.82601940e+00 | -6.33974264e+00 1.34582013e+01 -2.82601940e+00 10 -5.11839042e-01 -1.60559947e+01 4.77477419e+00 | -5.11839042e-01 -1.60559947e+01 4.77477419e+00 11 1.31766028e+01 1.03103434e+01 3.25285041e+00 | 1.31766028e+01 1.03103434e+01 3.25285041e+00 12 -6.32502111e+00 -7.71255006e+00 -5.20160521e+00 | -6.32502111e+00 -7.71255006e+00 -5.20160521e+00 13 -6.33974264e+00 1.34582013e+01 -2.82601940e+00 | -6.33974264e+00 1.34582013e+01 -2.82601940e+00 14 -5.11839042e-01 -1.60559947e+01 4.77477419e+00 | -5.11839042e-01 -1.60559947e+01 4.77477419e+00 15 1.31766028e+01 1.03103434e+01 3.25285041e+00 | 1.31766028e+01 1.03103434e+01 3.25285041e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe P, PBC = TFF (Configuration in file "config-FeP-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)) = 1.1943067396096725 2^p V(r_1,...,r_N) = 1.1943067396096771 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 -4.50145649e+00 -1.51151832e+01 -1.32202805e+01 | -4.50145649e+00 -1.51151832e+01 -1.32202805e+01 1 5.22253107e+00 1.78924797e+01 -1.73265406e+01 | 5.22253107e+00 1.78924797e+01 -1.73265406e+01 2 7.99770502e+00 -1.96818296e+01 1.60622727e+01 | 7.99770502e+00 -1.96818296e+01 1.60622727e+01 3 -8.71877960e+00 1.69045331e+01 1.44845484e+01 | -8.71877960e+00 1.69045331e+01 1.44845484e+01 4 -4.50145649e+00 -1.51151832e+01 -1.32202805e+01 | -4.50145649e+00 -1.51151832e+01 -1.32202805e+01 5 5.22253107e+00 1.78924797e+01 -1.73265406e+01 | 5.22253107e+00 1.78924797e+01 -1.73265406e+01 6 7.99770502e+00 -1.96818296e+01 1.60622727e+01 | 7.99770502e+00 -1.96818296e+01 1.60622727e+01 7 -8.71877960e+00 1.69045331e+01 1.44845484e+01 | -8.71877960e+00 1.69045331e+01 1.44845484e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe P, PBC = FTT (Configuration in file "config-FeP-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)) = 105.57835027137814 2^p V(r_1,...,r_N) = 105.5783502713781 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 -4.84112599e+01 -2.71107106e+01 -6.01272719e+01 | -4.84112599e+01 -2.71107106e+01 -6.01272719e+01 1 3.18790812e+01 2.50931884e+01 -2.86521668e+01 | 3.18790812e+01 2.50931884e+01 -2.86521668e+01 2 5.25183741e+01 -2.81311222e+01 5.37385418e+01 | 5.25183741e+01 -2.81311222e+01 5.37385418e+01 3 -3.59861954e+01 3.01486444e+01 3.50408970e+01 | -3.59861954e+01 3.01486444e+01 3.50408970e+01 4 -4.84112599e+01 -2.71107106e+01 -6.01272719e+01 | -4.84112599e+01 -2.71107106e+01 -6.01272719e+01 5 3.18790812e+01 2.50931884e+01 -2.86521668e+01 | 3.18790812e+01 2.50931884e+01 -2.86521668e+01 6 5.25183741e+01 -2.81311222e+01 5.37385418e+01 | 5.25183741e+01 -2.81311222e+01 5.37385418e+01 7 -3.59861954e+01 3.01486444e+01 3.50408970e+01 | -3.59861954e+01 3.01486444e+01 3.50408970e+01 8 -4.84112599e+01 -2.71107106e+01 -6.01272719e+01 | -4.84112599e+01 -2.71107106e+01 -6.01272719e+01 9 3.18790812e+01 2.50931884e+01 -2.86521668e+01 | 3.18790812e+01 2.50931884e+01 -2.86521668e+01 10 5.25183741e+01 -2.81311222e+01 5.37385418e+01 | 5.25183741e+01 -2.81311222e+01 5.37385418e+01 11 -3.59861954e+01 3.01486444e+01 3.50408970e+01 | -3.59861954e+01 3.01486444e+01 3.50408970e+01 12 -4.84112599e+01 -2.71107106e+01 -6.01272719e+01 | -4.84112599e+01 -2.71107106e+01 -6.01272719e+01 13 3.18790812e+01 2.50931884e+01 -2.86521668e+01 | 3.18790812e+01 2.50931884e+01 -2.86521668e+01 14 5.25183741e+01 -2.81311222e+01 5.37385418e+01 | 5.25183741e+01 -2.81311222e+01 5.37385418e+01 15 -3.59861954e+01 3.01486444e+01 3.50408970e+01 | -3.59861954e+01 3.01486444e+01 3.50408970e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe P, PBC = FTF (Configuration in file "config-FeP-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 10.241405998567023 2^p V(r_1,...,r_N) = 10.241405998567034 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 -2.09458171e+01 1.20536858e+01 -2.22895542e+01 | -2.09458171e+01 1.20536858e+01 -2.22895542e+01 1 1.93681351e+01 -9.59252437e+00 -1.66034404e+01 | 1.93681351e+01 -9.59252437e+00 -1.66034404e+01 2 2.27182830e+01 1.69869657e+01 2.12955110e+01 | 2.27182830e+01 1.69869657e+01 2.12955110e+01 3 -2.11406011e+01 -1.94481272e+01 1.75974836e+01 | -2.11406011e+01 -1.94481272e+01 1.75974836e+01 4 -2.09458171e+01 1.20536858e+01 -2.22895542e+01 | -2.09458171e+01 1.20536858e+01 -2.22895542e+01 5 1.93681351e+01 -9.59252437e+00 -1.66034404e+01 | 1.93681351e+01 -9.59252437e+00 -1.66034404e+01 6 2.27182830e+01 1.69869657e+01 2.12955110e+01 | 2.27182830e+01 1.69869657e+01 2.12955110e+01 7 -2.11406011e+01 -1.94481272e+01 1.75974836e+01 | -2.11406011e+01 -1.94481272e+01 1.75974836e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe P, PBC = FFT (Configuration in file "config-FeP-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)) = -11.522850802249502 2^p V(r_1,...,r_N) = -11.522850802249513 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 -1.11981232e+01 -9.05614161e+00 -5.19286426e+00 | -1.11981232e+01 -9.05614161e+00 -5.19286426e+00 1 8.84718270e+00 1.28770746e+01 -5.39506206e+00 | 8.84718270e+00 1.28770746e+01 -5.39506206e+00 2 9.37870916e+00 -1.41221069e+01 9.74540406e+00 | 9.37870916e+00 -1.41221069e+01 9.74540406e+00 3 -7.02776864e+00 1.03011739e+01 8.42522257e-01 | -7.02776864e+00 1.03011739e+01 8.42522257e-01 4 -1.11981232e+01 -9.05614161e+00 -5.19286426e+00 | -1.11981232e+01 -9.05614161e+00 -5.19286426e+00 5 8.84718270e+00 1.28770746e+01 -5.39506206e+00 | 8.84718270e+00 1.28770746e+01 -5.39506206e+00 6 9.37870916e+00 -1.41221069e+01 9.74540406e+00 | 9.37870916e+00 -1.41221069e+01 9.74540406e+00 7 -7.02776864e+00 1.03011739e+01 8.42522257e-01 | -7.02776864e+00 1.03011739e+01 8.42522257e-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.