!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_SaLee_2008_NbFe__MO_162036141261_001 Supported species : Fe Nb 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)) = 42.90868044211372 2^p V(r_1,...,r_N) = 42.90868044211402 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 -2.00993695e+01 -7.12845122e+00 | 1.37368163e+01 -2.00993695e+01 -7.12845122e+00 1 -2.32817810e+01 1.65409719e+01 -9.02822245e+00 | -2.32817810e+01 1.65409719e+01 -9.02822245e+00 2 -4.21481707e+00 -9.44786319e+00 -1.37438584e+00 | -4.21481707e+00 -9.44786319e+00 -1.37438584e+00 3 1.37597818e+01 1.30062608e+01 1.75310595e+01 | 1.37597818e+01 1.30062608e+01 1.75310595e+01 4 1.37368163e+01 -2.00993695e+01 -7.12845122e+00 | 1.37368163e+01 -2.00993695e+01 -7.12845122e+00 5 -2.32817810e+01 1.65409719e+01 -9.02822245e+00 | -2.32817810e+01 1.65409719e+01 -9.02822245e+00 6 -4.21481707e+00 -9.44786319e+00 -1.37438584e+00 | -4.21481707e+00 -9.44786319e+00 -1.37438584e+00 7 1.37597818e+01 1.30062608e+01 1.75310595e+01 | 1.37597818e+01 1.30062608e+01 1.75310595e+01 8 1.37368163e+01 -2.00993695e+01 -7.12845122e+00 | 1.37368163e+01 -2.00993695e+01 -7.12845122e+00 9 -2.32817810e+01 1.65409719e+01 -9.02822245e+00 | -2.32817810e+01 1.65409719e+01 -9.02822245e+00 10 -4.21481707e+00 -9.44786319e+00 -1.37438584e+00 | -4.21481707e+00 -9.44786319e+00 -1.37438584e+00 11 1.37597818e+01 1.30062608e+01 1.75310595e+01 | 1.37597818e+01 1.30062608e+01 1.75310595e+01 12 1.37368163e+01 -2.00993695e+01 -7.12845122e+00 | 1.37368163e+01 -2.00993695e+01 -7.12845122e+00 13 -2.32817810e+01 1.65409719e+01 -9.02822245e+00 | -2.32817810e+01 1.65409719e+01 -9.02822245e+00 14 -4.21481707e+00 -9.44786319e+00 -1.37438584e+00 | -4.21481707e+00 -9.44786319e+00 -1.37438584e+00 15 1.37597818e+01 1.30062608e+01 1.75310595e+01 | 1.37597818e+01 1.30062608e+01 1.75310595e+01 16 1.37368163e+01 -2.00993695e+01 -7.12845122e+00 | 1.37368163e+01 -2.00993695e+01 -7.12845122e+00 17 -2.32817810e+01 1.65409719e+01 -9.02822245e+00 | -2.32817810e+01 1.65409719e+01 -9.02822245e+00 18 -4.21481707e+00 -9.44786319e+00 -1.37438584e+00 | -4.21481707e+00 -9.44786319e+00 -1.37438584e+00 19 1.37597818e+01 1.30062608e+01 1.75310595e+01 | 1.37597818e+01 1.30062608e+01 1.75310595e+01 20 1.37368163e+01 -2.00993695e+01 -7.12845122e+00 | 1.37368163e+01 -2.00993695e+01 -7.12845122e+00 21 -2.32817810e+01 1.65409719e+01 -9.02822245e+00 | -2.32817810e+01 1.65409719e+01 -9.02822245e+00 22 -4.21481707e+00 -9.44786319e+00 -1.37438584e+00 | -4.21481707e+00 -9.44786319e+00 -1.37438584e+00 23 1.37597818e+01 1.30062608e+01 1.75310595e+01 | 1.37597818e+01 1.30062608e+01 1.75310595e+01 24 1.37368163e+01 -2.00993695e+01 -7.12845122e+00 | 1.37368163e+01 -2.00993695e+01 -7.12845122e+00 25 -2.32817810e+01 1.65409719e+01 -9.02822245e+00 | -2.32817810e+01 1.65409719e+01 -9.02822245e+00 26 -4.21481707e+00 -9.44786319e+00 -1.37438584e+00 | -4.21481707e+00 -9.44786319e+00 -1.37438584e+00 27 1.37597818e+01 1.30062608e+01 1.75310595e+01 | 1.37597818e+01 1.30062608e+01 1.75310595e+01 28 1.37368163e+01 -2.00993695e+01 -7.12845122e+00 | 1.37368163e+01 -2.00993695e+01 -7.12845122e+00 29 -2.32817810e+01 1.65409719e+01 -9.02822245e+00 | -2.32817810e+01 1.65409719e+01 -9.02822245e+00 30 -4.21481707e+00 -9.44786319e+00 -1.37438584e+00 | -4.21481707e+00 -9.44786319e+00 -1.37438584e+00 31 1.37597818e+01 1.30062608e+01 1.75310595e+01 | 1.37597818e+01 1.30062608e+01 1.75310595e+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)) = 3.067123663201583 2^p V(r_1,...,r_N) = 3.067123663201577 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 -3.80986884e+00 2.96457354e+00 -1.52417157e+01 | -3.80986884e+00 2.96457354e+00 -1.52417157e+01 1 7.44545648e+00 4.18988091e+00 -1.85314873e+01 | 7.44545648e+00 4.18988091e+00 -1.85314873e+01 2 2.17723149e-01 -7.82175692e+00 1.40651633e+01 | 2.17723149e-01 -7.82175692e+00 1.40651633e+01 3 -3.85331079e+00 6.67302476e-01 1.97080397e+01 | -3.85331079e+00 6.67302476e-01 1.97080397e+01 4 -3.80986884e+00 2.96457354e+00 -1.52417157e+01 | -3.80986884e+00 2.96457354e+00 -1.52417157e+01 5 7.44545648e+00 4.18988091e+00 -1.85314873e+01 | 7.44545648e+00 4.18988091e+00 -1.85314873e+01 6 2.17723149e-01 -7.82175692e+00 1.40651633e+01 | 2.17723149e-01 -7.82175692e+00 1.40651633e+01 7 -3.85331079e+00 6.67302476e-01 1.97080397e+01 | -3.85331079e+00 6.67302476e-01 1.97080397e+01 8 -3.80986884e+00 2.96457354e+00 -1.52417157e+01 | -3.80986884e+00 2.96457354e+00 -1.52417157e+01 9 7.44545648e+00 4.18988091e+00 -1.85314873e+01 | 7.44545648e+00 4.18988091e+00 -1.85314873e+01 10 2.17723149e-01 -7.82175692e+00 1.40651633e+01 | 2.17723149e-01 -7.82175692e+00 1.40651633e+01 11 -3.85331079e+00 6.67302476e-01 1.97080397e+01 | -3.85331079e+00 6.67302476e-01 1.97080397e+01 12 -3.80986884e+00 2.96457354e+00 -1.52417157e+01 | -3.80986884e+00 2.96457354e+00 -1.52417157e+01 13 7.44545648e+00 4.18988091e+00 -1.85314873e+01 | 7.44545648e+00 4.18988091e+00 -1.85314873e+01 14 2.17723149e-01 -7.82175692e+00 1.40651633e+01 | 2.17723149e-01 -7.82175692e+00 1.40651633e+01 15 -3.85331079e+00 6.67302476e-01 1.97080397e+01 | -3.85331079e+00 6.67302476e-01 1.97080397e+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)) = -3.5812253508811978 2^p V(r_1,...,r_N) = -3.5812253508812293 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 -1.04912964e+01 -9.95080563e+00 1.46746690e+01 | -1.04912964e+01 -9.95080563e+00 1.46746690e+01 1 6.96109936e+00 9.75129620e+00 1.24363383e+01 | 6.96109936e+00 9.75129620e+00 1.24363383e+01 2 1.25328501e+01 -1.16015960e+01 -1.57864073e+01 | 1.25328501e+01 -1.16015960e+01 -1.57864073e+01 3 -9.00265306e+00 1.18011055e+01 -1.13246000e+01 | -9.00265306e+00 1.18011055e+01 -1.13246000e+01 4 -1.04912964e+01 -9.95080563e+00 1.46746690e+01 | -1.04912964e+01 -9.95080563e+00 1.46746690e+01 5 6.96109936e+00 9.75129620e+00 1.24363383e+01 | 6.96109936e+00 9.75129620e+00 1.24363383e+01 6 1.25328501e+01 -1.16015960e+01 -1.57864073e+01 | 1.25328501e+01 -1.16015960e+01 -1.57864073e+01 7 -9.00265306e+00 1.18011055e+01 -1.13246000e+01 | -9.00265306e+00 1.18011055e+01 -1.13246000e+01 8 -1.04912964e+01 -9.95080563e+00 1.46746690e+01 | -1.04912964e+01 -9.95080563e+00 1.46746690e+01 9 6.96109936e+00 9.75129620e+00 1.24363383e+01 | 6.96109936e+00 9.75129620e+00 1.24363383e+01 10 1.25328501e+01 -1.16015960e+01 -1.57864073e+01 | 1.25328501e+01 -1.16015960e+01 -1.57864073e+01 11 -9.00265306e+00 1.18011055e+01 -1.13246000e+01 | -9.00265306e+00 1.18011055e+01 -1.13246000e+01 12 -1.04912964e+01 -9.95080563e+00 1.46746690e+01 | -1.04912964e+01 -9.95080563e+00 1.46746690e+01 13 6.96109936e+00 9.75129620e+00 1.24363383e+01 | 6.96109936e+00 9.75129620e+00 1.24363383e+01 14 1.25328501e+01 -1.16015960e+01 -1.57864073e+01 | 1.25328501e+01 -1.16015960e+01 -1.57864073e+01 15 -9.00265306e+00 1.18011055e+01 -1.13246000e+01 | -9.00265306e+00 1.18011055e+01 -1.13246000e+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)) = 12.314476757227139 2^p V(r_1,...,r_N) = 12.314476757227135 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 -1.12531549e+01 -1.37484376e+01 -1.68471014e+01 | -1.12531549e+01 -1.37484376e+01 -1.68471014e+01 1 8.41079401e+00 2.64833546e+01 -2.15503747e+01 | 8.41079401e+00 2.64833546e+01 -2.15503747e+01 2 1.06638224e+01 -2.45552199e+01 2.61929448e+01 | 1.06638224e+01 -2.45552199e+01 2.61929448e+01 3 -7.82146152e+00 1.18203030e+01 1.22045314e+01 | -7.82146152e+00 1.18203030e+01 1.22045314e+01 4 -1.12531549e+01 -1.37484376e+01 -1.68471014e+01 | -1.12531549e+01 -1.37484376e+01 -1.68471014e+01 5 8.41079401e+00 2.64833546e+01 -2.15503747e+01 | 8.41079401e+00 2.64833546e+01 -2.15503747e+01 6 1.06638224e+01 -2.45552199e+01 2.61929448e+01 | 1.06638224e+01 -2.45552199e+01 2.61929448e+01 7 -7.82146152e+00 1.18203030e+01 1.22045314e+01 | -7.82146152e+00 1.18203030e+01 1.22045314e+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)) = 0.4122409150889805 2^p V(r_1,...,r_N) = 0.41224091508900496 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 -1.33254617e+01 2.61588134e+00 2.57345541e+00 | -1.33254617e+01 2.61588134e+00 2.57345541e+00 1 1.39947723e+01 -1.09952381e+01 9.91398748e+00 | 1.39947723e+01 -1.09952381e+01 9.91398748e+00 2 1.54686937e+01 1.40448348e+01 -9.19985677e+00 | 1.54686937e+01 1.40448348e+01 -9.19985677e+00 3 -1.61380043e+01 -5.66547801e+00 -3.28758611e+00 | -1.61380043e+01 -5.66547801e+00 -3.28758611e+00 4 -1.33254617e+01 2.61588134e+00 2.57345541e+00 | -1.33254617e+01 2.61588134e+00 2.57345541e+00 5 1.39947723e+01 -1.09952381e+01 9.91398748e+00 | 1.39947723e+01 -1.09952381e+01 9.91398748e+00 6 1.54686937e+01 1.40448348e+01 -9.19985677e+00 | 1.54686937e+01 1.40448348e+01 -9.19985677e+00 7 -1.61380043e+01 -5.66547801e+00 -3.28758611e+00 | -1.61380043e+01 -5.66547801e+00 -3.28758611e+00 8 -1.33254617e+01 2.61588134e+00 2.57345541e+00 | -1.33254617e+01 2.61588134e+00 2.57345541e+00 9 1.39947723e+01 -1.09952381e+01 9.91398748e+00 | 1.39947723e+01 -1.09952381e+01 9.91398748e+00 10 1.54686937e+01 1.40448348e+01 -9.19985677e+00 | 1.54686937e+01 1.40448348e+01 -9.19985677e+00 11 -1.61380043e+01 -5.66547801e+00 -3.28758611e+00 | -1.61380043e+01 -5.66547801e+00 -3.28758611e+00 12 -1.33254617e+01 2.61588134e+00 2.57345541e+00 | -1.33254617e+01 2.61588134e+00 2.57345541e+00 13 1.39947723e+01 -1.09952381e+01 9.91398748e+00 | 1.39947723e+01 -1.09952381e+01 9.91398748e+00 14 1.54686937e+01 1.40448348e+01 -9.19985677e+00 | 1.54686937e+01 1.40448348e+01 -9.19985677e+00 15 -1.61380043e+01 -5.66547801e+00 -3.28758611e+00 | -1.61380043e+01 -5.66547801e+00 -3.28758611e+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)) = 25.432468635946762 2^p V(r_1,...,r_N) = 25.43246863594678 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 -2.33694626e+01 1.55268651e+01 -2.22886814e+01 | -2.33694626e+01 1.55268651e+01 -2.22886814e+01 1 2.87021812e+01 -1.51787409e+01 -2.32308481e+01 | 2.87021812e+01 -1.51787409e+01 -2.32308481e+01 2 2.15921001e+01 1.06450843e+01 2.12183012e+01 | 2.15921001e+01 1.06450843e+01 2.12183012e+01 3 -2.69248187e+01 -1.09932085e+01 2.43012283e+01 | -2.69248187e+01 -1.09932085e+01 2.43012283e+01 4 -2.33694626e+01 1.55268651e+01 -2.22886814e+01 | -2.33694626e+01 1.55268651e+01 -2.22886814e+01 5 2.87021812e+01 -1.51787409e+01 -2.32308481e+01 | 2.87021812e+01 -1.51787409e+01 -2.32308481e+01 6 2.15921001e+01 1.06450843e+01 2.12183012e+01 | 2.15921001e+01 1.06450843e+01 2.12183012e+01 7 -2.69248187e+01 -1.09932085e+01 2.43012283e+01 | -2.69248187e+01 -1.09932085e+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)) = -8.217513649135608 2^p V(r_1,...,r_N) = -8.217513649135599 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 -6.95567090e+00 -1.01537016e+01 -6.82684107e+00 | -6.95567090e+00 -1.01537016e+01 -6.82684107e+00 1 9.12166341e+00 9.03840275e+00 -8.76930402e+00 | 9.12166341e+00 9.03840275e+00 -8.76930402e+00 2 5.88039346e+00 -8.92671375e+00 6.84926765e+00 | 5.88039346e+00 -8.92671375e+00 6.84926765e+00 3 -8.04638597e+00 1.00420126e+01 8.74687744e+00 | -8.04638597e+00 1.00420126e+01 8.74687744e+00 4 -6.95567090e+00 -1.01537016e+01 -6.82684107e+00 | -6.95567090e+00 -1.01537016e+01 -6.82684107e+00 5 9.12166341e+00 9.03840275e+00 -8.76930402e+00 | 9.12166341e+00 9.03840275e+00 -8.76930402e+00 6 5.88039346e+00 -8.92671375e+00 6.84926765e+00 | 5.88039346e+00 -8.92671375e+00 6.84926765e+00 7 -8.04638597e+00 1.00420126e+01 8.74687744e+00 | -8.04638597e+00 1.00420126e+01 8.74687744e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = TTT (Configuration in file "config-Nb-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)) = 302.29779852144173 2^p V(r_1,...,r_N) = 302.2977985214408 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 1.82093611e+00 4.12333133e+00 7.33305212e+00 | 1.82093611e+00 4.12333133e+00 7.33305212e+00 1 5.71022548e+00 -9.82405664e+00 -3.16475574e-01 | 5.71022548e+00 -9.82405664e+00 -3.16475574e-01 2 -5.60967861e-01 3.44375189e+00 3.84259749e-01 | -5.60967861e-01 3.44375189e+00 3.84259749e-01 3 -6.97019373e+00 2.25697343e+00 -7.40083629e+00 | -6.97019373e+00 2.25697343e+00 -7.40083629e+00 4 1.82093611e+00 4.12333133e+00 7.33305212e+00 | 1.82093611e+00 4.12333133e+00 7.33305212e+00 5 5.71022548e+00 -9.82405664e+00 -3.16475574e-01 | 5.71022548e+00 -9.82405664e+00 -3.16475574e-01 6 -5.60967861e-01 3.44375189e+00 3.84259749e-01 | -5.60967861e-01 3.44375189e+00 3.84259749e-01 7 -6.97019373e+00 2.25697343e+00 -7.40083629e+00 | -6.97019373e+00 2.25697343e+00 -7.40083629e+00 8 1.82093611e+00 4.12333133e+00 7.33305212e+00 | 1.82093611e+00 4.12333133e+00 7.33305212e+00 9 5.71022548e+00 -9.82405664e+00 -3.16475574e-01 | 5.71022548e+00 -9.82405664e+00 -3.16475574e-01 10 -5.60967861e-01 3.44375189e+00 3.84259749e-01 | -5.60967861e-01 3.44375189e+00 3.84259749e-01 11 -6.97019373e+00 2.25697343e+00 -7.40083629e+00 | -6.97019373e+00 2.25697343e+00 -7.40083629e+00 12 1.82093611e+00 4.12333133e+00 7.33305212e+00 | 1.82093611e+00 4.12333133e+00 7.33305212e+00 13 5.71022548e+00 -9.82405664e+00 -3.16475574e-01 | 5.71022548e+00 -9.82405664e+00 -3.16475574e-01 14 -5.60967861e-01 3.44375189e+00 3.84259749e-01 | -5.60967861e-01 3.44375189e+00 3.84259749e-01 15 -6.97019373e+00 2.25697343e+00 -7.40083629e+00 | -6.97019373e+00 2.25697343e+00 -7.40083629e+00 16 1.82093611e+00 4.12333133e+00 7.33305212e+00 | 1.82093611e+00 4.12333133e+00 7.33305212e+00 17 5.71022548e+00 -9.82405664e+00 -3.16475574e-01 | 5.71022548e+00 -9.82405664e+00 -3.16475574e-01 18 -5.60967861e-01 3.44375189e+00 3.84259749e-01 | -5.60967861e-01 3.44375189e+00 3.84259749e-01 19 -6.97019373e+00 2.25697343e+00 -7.40083629e+00 | -6.97019373e+00 2.25697343e+00 -7.40083629e+00 20 1.82093611e+00 4.12333133e+00 7.33305212e+00 | 1.82093611e+00 4.12333133e+00 7.33305212e+00 21 5.71022548e+00 -9.82405664e+00 -3.16475574e-01 | 5.71022548e+00 -9.82405664e+00 -3.16475574e-01 22 -5.60967861e-01 3.44375189e+00 3.84259749e-01 | -5.60967861e-01 3.44375189e+00 3.84259749e-01 23 -6.97019373e+00 2.25697343e+00 -7.40083629e+00 | -6.97019373e+00 2.25697343e+00 -7.40083629e+00 24 1.82093611e+00 4.12333133e+00 7.33305212e+00 | 1.82093611e+00 4.12333133e+00 7.33305212e+00 25 5.71022548e+00 -9.82405664e+00 -3.16475574e-01 | 5.71022548e+00 -9.82405664e+00 -3.16475574e-01 26 -5.60967861e-01 3.44375189e+00 3.84259749e-01 | -5.60967861e-01 3.44375189e+00 3.84259749e-01 27 -6.97019373e+00 2.25697343e+00 -7.40083629e+00 | -6.97019373e+00 2.25697343e+00 -7.40083629e+00 28 1.82093611e+00 4.12333133e+00 7.33305212e+00 | 1.82093611e+00 4.12333133e+00 7.33305212e+00 29 5.71022548e+00 -9.82405664e+00 -3.16475574e-01 | 5.71022548e+00 -9.82405664e+00 -3.16475574e-01 30 -5.60967861e-01 3.44375189e+00 3.84259749e-01 | -5.60967861e-01 3.44375189e+00 3.84259749e-01 31 -6.97019373e+00 2.25697343e+00 -7.40083629e+00 | -6.97019373e+00 2.25697343e+00 -7.40083629e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = TTF (Configuration in file "config-Nb-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)) = 56.48221370529858 2^p V(r_1,...,r_N) = 56.48221370529847 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 -8.13546966e+00 -5.51792436e+00 -1.91183355e+01 | -8.13546966e+00 -5.51792436e+00 -1.91183355e+01 1 6.93106804e+00 -2.35872916e+00 -2.43165636e+01 | 6.93106804e+00 -2.35872916e+00 -2.43165636e+01 2 2.11703111e+00 1.90954303e+00 2.14421601e+01 | 2.11703111e+00 1.90954303e+00 2.14421601e+01 3 -9.12629490e-01 5.96711049e+00 2.19927390e+01 | -9.12629490e-01 5.96711049e+00 2.19927390e+01 4 -8.13546966e+00 -5.51792436e+00 -1.91183355e+01 | -8.13546966e+00 -5.51792436e+00 -1.91183355e+01 5 6.93106804e+00 -2.35872916e+00 -2.43165636e+01 | 6.93106804e+00 -2.35872916e+00 -2.43165636e+01 6 2.11703111e+00 1.90954303e+00 2.14421601e+01 | 2.11703111e+00 1.90954303e+00 2.14421601e+01 7 -9.12629490e-01 5.96711049e+00 2.19927390e+01 | -9.12629490e-01 5.96711049e+00 2.19927390e+01 8 -8.13546966e+00 -5.51792436e+00 -1.91183355e+01 | -8.13546966e+00 -5.51792436e+00 -1.91183355e+01 9 6.93106804e+00 -2.35872916e+00 -2.43165636e+01 | 6.93106804e+00 -2.35872916e+00 -2.43165636e+01 10 2.11703111e+00 1.90954303e+00 2.14421601e+01 | 2.11703111e+00 1.90954303e+00 2.14421601e+01 11 -9.12629490e-01 5.96711049e+00 2.19927390e+01 | -9.12629490e-01 5.96711049e+00 2.19927390e+01 12 -8.13546966e+00 -5.51792436e+00 -1.91183355e+01 | -8.13546966e+00 -5.51792436e+00 -1.91183355e+01 13 6.93106804e+00 -2.35872916e+00 -2.43165636e+01 | 6.93106804e+00 -2.35872916e+00 -2.43165636e+01 14 2.11703111e+00 1.90954303e+00 2.14421601e+01 | 2.11703111e+00 1.90954303e+00 2.14421601e+01 15 -9.12629490e-01 5.96711049e+00 2.19927390e+01 | -9.12629490e-01 5.96711049e+00 2.19927390e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = TFT (Configuration in file "config-Nb-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)) = 39.8509122433688 2^p V(r_1,...,r_N) = 39.85091224336879 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 -1.26006439e+00 -1.98624578e+01 -3.76502722e+00 | -1.26006439e+00 -1.98624578e+01 -3.76502722e+00 1 5.65055635e+00 2.04927342e+01 -3.90443660e+00 | 5.65055635e+00 2.04927342e+01 -3.90443660e+00 2 4.28780271e+00 -2.71298660e+01 1.68828863e+00 | 4.28780271e+00 -2.71298660e+01 1.68828863e+00 3 -8.67829467e+00 2.64995896e+01 5.98117519e+00 | -8.67829467e+00 2.64995896e+01 5.98117519e+00 4 -1.26006439e+00 -1.98624578e+01 -3.76502722e+00 | -1.26006439e+00 -1.98624578e+01 -3.76502722e+00 5 5.65055635e+00 2.04927342e+01 -3.90443660e+00 | 5.65055635e+00 2.04927342e+01 -3.90443660e+00 6 4.28780271e+00 -2.71298660e+01 1.68828863e+00 | 4.28780271e+00 -2.71298660e+01 1.68828863e+00 7 -8.67829467e+00 2.64995896e+01 5.98117519e+00 | -8.67829467e+00 2.64995896e+01 5.98117519e+00 8 -1.26006439e+00 -1.98624578e+01 -3.76502722e+00 | -1.26006439e+00 -1.98624578e+01 -3.76502722e+00 9 5.65055635e+00 2.04927342e+01 -3.90443660e+00 | 5.65055635e+00 2.04927342e+01 -3.90443660e+00 10 4.28780271e+00 -2.71298660e+01 1.68828863e+00 | 4.28780271e+00 -2.71298660e+01 1.68828863e+00 11 -8.67829467e+00 2.64995896e+01 5.98117519e+00 | -8.67829467e+00 2.64995896e+01 5.98117519e+00 12 -1.26006439e+00 -1.98624578e+01 -3.76502722e+00 | -1.26006439e+00 -1.98624578e+01 -3.76502722e+00 13 5.65055635e+00 2.04927342e+01 -3.90443660e+00 | 5.65055635e+00 2.04927342e+01 -3.90443660e+00 14 4.28780271e+00 -2.71298660e+01 1.68828863e+00 | 4.28780271e+00 -2.71298660e+01 1.68828863e+00 15 -8.67829467e+00 2.64995896e+01 5.98117519e+00 | -8.67829467e+00 2.64995896e+01 5.98117519e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = TFF (Configuration in file "config-Nb-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5.541572795885116 2^p V(r_1,...,r_N) = 5.541572795885149 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 -3.16065025e+00 -2.10088646e+01 -2.52727171e+01 | -3.16065025e+00 -2.10088646e+01 -2.52727171e+01 1 4.38850990e+00 2.01541948e+01 -2.08121801e+01 | 4.38850990e+00 2.01541948e+01 -2.08121801e+01 2 7.70949403e+00 -2.26091722e+01 2.27909340e+01 | 7.70949403e+00 -2.26091722e+01 2.27909340e+01 3 -8.93735367e+00 2.34638420e+01 2.32939631e+01 | -8.93735367e+00 2.34638420e+01 2.32939631e+01 4 -3.16065025e+00 -2.10088646e+01 -2.52727171e+01 | -3.16065025e+00 -2.10088646e+01 -2.52727171e+01 5 4.38850990e+00 2.01541948e+01 -2.08121801e+01 | 4.38850990e+00 2.01541948e+01 -2.08121801e+01 6 7.70949403e+00 -2.26091722e+01 2.27909340e+01 | 7.70949403e+00 -2.26091722e+01 2.27909340e+01 7 -8.93735367e+00 2.34638420e+01 2.32939631e+01 | -8.93735367e+00 2.34638420e+01 2.32939631e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = FTT (Configuration in file "config-Nb-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 33.66930554426893 2^p V(r_1,...,r_N) = 33.66930554426914 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 -2.50864439e+01 -4.40599370e+00 -6.71183020e+00 | -2.50864439e+01 -4.40599370e+00 -6.71183020e+00 1 2.61021801e+01 4.41328283e+00 -6.22674411e+00 | 2.61021801e+01 4.41328283e+00 -6.22674411e+00 2 2.44739609e+01 -5.16171075e+00 8.24781067e+00 | 2.44739609e+01 -5.16171075e+00 8.24781067e+00 3 -2.54896971e+01 5.15442161e+00 4.69076364e+00 | -2.54896971e+01 5.15442161e+00 4.69076364e+00 4 -2.50864439e+01 -4.40599370e+00 -6.71183020e+00 | -2.50864439e+01 -4.40599370e+00 -6.71183020e+00 5 2.61021801e+01 4.41328283e+00 -6.22674411e+00 | 2.61021801e+01 4.41328283e+00 -6.22674411e+00 6 2.44739609e+01 -5.16171075e+00 8.24781067e+00 | 2.44739609e+01 -5.16171075e+00 8.24781067e+00 7 -2.54896971e+01 5.15442161e+00 4.69076364e+00 | -2.54896971e+01 5.15442161e+00 4.69076364e+00 8 -2.50864439e+01 -4.40599370e+00 -6.71183020e+00 | -2.50864439e+01 -4.40599370e+00 -6.71183020e+00 9 2.61021801e+01 4.41328283e+00 -6.22674411e+00 | 2.61021801e+01 4.41328283e+00 -6.22674411e+00 10 2.44739609e+01 -5.16171075e+00 8.24781067e+00 | 2.44739609e+01 -5.16171075e+00 8.24781067e+00 11 -2.54896971e+01 5.15442161e+00 4.69076364e+00 | -2.54896971e+01 5.15442161e+00 4.69076364e+00 12 -2.50864439e+01 -4.40599370e+00 -6.71183020e+00 | -2.50864439e+01 -4.40599370e+00 -6.71183020e+00 13 2.61021801e+01 4.41328283e+00 -6.22674411e+00 | 2.61021801e+01 4.41328283e+00 -6.22674411e+00 14 2.44739609e+01 -5.16171075e+00 8.24781067e+00 | 2.44739609e+01 -5.16171075e+00 8.24781067e+00 15 -2.54896971e+01 5.15442161e+00 4.69076364e+00 | -2.54896971e+01 5.15442161e+00 4.69076364e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = FTF (Configuration in file "config-Nb-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)) = -18.09739213327884 2^p V(r_1,...,r_N) = -18.09739213327885 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 -1.19082733e+01 -2.72224878e+00 -1.34757106e+01 | -1.19082733e+01 -2.72224878e+00 -1.34757106e+01 1 1.15813474e+01 1.70793160e+00 -1.40029086e+01 | 1.15813474e+01 1.70793160e+00 -1.40029086e+01 2 1.52074135e+01 -2.91313295e+00 1.16928062e+01 | 1.52074135e+01 -2.91313295e+00 1.16928062e+01 3 -1.48804877e+01 3.92745014e+00 1.57858131e+01 | -1.48804877e+01 3.92745014e+00 1.57858131e+01 4 -1.19082733e+01 -2.72224878e+00 -1.34757106e+01 | -1.19082733e+01 -2.72224878e+00 -1.34757106e+01 5 1.15813474e+01 1.70793160e+00 -1.40029086e+01 | 1.15813474e+01 1.70793160e+00 -1.40029086e+01 6 1.52074135e+01 -2.91313295e+00 1.16928062e+01 | 1.52074135e+01 -2.91313295e+00 1.16928062e+01 7 -1.48804877e+01 3.92745014e+00 1.57858131e+01 | -1.48804877e+01 3.92745014e+00 1.57858131e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = FFT (Configuration in file "config-Nb-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -10.983845830492454 2^p V(r_1,...,r_N) = -10.983845830492466 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 -1.76037611e+01 -1.81551909e+01 -5.31447427e+00 | -1.76037611e+01 -1.81551909e+01 -5.31447427e+00 1 1.42491226e+01 1.76508905e+01 -5.19786085e+00 | 1.42491226e+01 1.76508905e+01 -5.19786085e+00 2 1.89883504e+01 -1.73373424e+01 5.09490585e+00 | 1.89883504e+01 -1.73373424e+01 5.09490585e+00 3 -1.56337120e+01 1.78416428e+01 5.41742927e+00 | -1.56337120e+01 1.78416428e+01 5.41742927e+00 4 -1.76037611e+01 -1.81551909e+01 -5.31447427e+00 | -1.76037611e+01 -1.81551909e+01 -5.31447427e+00 5 1.42491226e+01 1.76508905e+01 -5.19786085e+00 | 1.42491226e+01 1.76508905e+01 -5.19786085e+00 6 1.89883504e+01 -1.73373424e+01 5.09490585e+00 | 1.89883504e+01 -1.73373424e+01 5.09490585e+00 7 -1.56337120e+01 1.78416428e+01 5.41742927e+00 | -1.56337120e+01 1.78416428e+01 5.41742927e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe Nb, PBC = TTT (Configuration in file "config-FeNb-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)) = 106.77556212533356 2^p V(r_1,...,r_N) = 106.77556212533361 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 -1.10690782e+01 -5.11785418e-01 4.68772248e+00 | -1.10690782e+01 -5.11785418e-01 4.68772248e+00 1 5.40552137e+00 -2.99108830e+00 1.20233495e+00 | 5.40552137e+00 -2.99108830e+00 1.20233495e+00 2 8.76069050e+00 1.20836676e+00 -2.13188608e+00 | 8.76069050e+00 1.20836676e+00 -2.13188608e+00 3 -3.09713366e+00 2.29450696e+00 -3.75817134e+00 | -3.09713366e+00 2.29450696e+00 -3.75817134e+00 4 -1.10690782e+01 -5.11785418e-01 4.68772248e+00 | -1.10690782e+01 -5.11785418e-01 4.68772248e+00 5 5.40552137e+00 -2.99108830e+00 1.20233495e+00 | 5.40552137e+00 -2.99108830e+00 1.20233495e+00 6 8.76069050e+00 1.20836676e+00 -2.13188608e+00 | 8.76069050e+00 1.20836676e+00 -2.13188608e+00 7 -3.09713366e+00 2.29450696e+00 -3.75817134e+00 | -3.09713366e+00 2.29450696e+00 -3.75817134e+00 8 -1.10690782e+01 -5.11785418e-01 4.68772248e+00 | -1.10690782e+01 -5.11785418e-01 4.68772248e+00 9 5.40552137e+00 -2.99108830e+00 1.20233495e+00 | 5.40552137e+00 -2.99108830e+00 1.20233495e+00 10 8.76069050e+00 1.20836676e+00 -2.13188608e+00 | 8.76069050e+00 1.20836676e+00 -2.13188608e+00 11 -3.09713366e+00 2.29450696e+00 -3.75817134e+00 | -3.09713366e+00 2.29450696e+00 -3.75817134e+00 12 -1.10690782e+01 -5.11785418e-01 4.68772248e+00 | -1.10690782e+01 -5.11785418e-01 4.68772248e+00 13 5.40552137e+00 -2.99108830e+00 1.20233495e+00 | 5.40552137e+00 -2.99108830e+00 1.20233495e+00 14 8.76069050e+00 1.20836676e+00 -2.13188608e+00 | 8.76069050e+00 1.20836676e+00 -2.13188608e+00 15 -3.09713366e+00 2.29450696e+00 -3.75817134e+00 | -3.09713366e+00 2.29450696e+00 -3.75817134e+00 16 -1.10690782e+01 -5.11785418e-01 4.68772248e+00 | -1.10690782e+01 -5.11785418e-01 4.68772248e+00 17 5.40552137e+00 -2.99108830e+00 1.20233495e+00 | 5.40552137e+00 -2.99108830e+00 1.20233495e+00 18 8.76069050e+00 1.20836676e+00 -2.13188608e+00 | 8.76069050e+00 1.20836676e+00 -2.13188608e+00 19 -3.09713366e+00 2.29450696e+00 -3.75817134e+00 | -3.09713366e+00 2.29450696e+00 -3.75817134e+00 20 -1.10690782e+01 -5.11785418e-01 4.68772248e+00 | -1.10690782e+01 -5.11785418e-01 4.68772248e+00 21 5.40552137e+00 -2.99108830e+00 1.20233495e+00 | 5.40552137e+00 -2.99108830e+00 1.20233495e+00 22 8.76069050e+00 1.20836676e+00 -2.13188608e+00 | 8.76069050e+00 1.20836676e+00 -2.13188608e+00 23 -3.09713366e+00 2.29450696e+00 -3.75817134e+00 | -3.09713366e+00 2.29450696e+00 -3.75817134e+00 24 -1.10690782e+01 -5.11785418e-01 4.68772248e+00 | -1.10690782e+01 -5.11785418e-01 4.68772248e+00 25 5.40552137e+00 -2.99108830e+00 1.20233495e+00 | 5.40552137e+00 -2.99108830e+00 1.20233495e+00 26 8.76069050e+00 1.20836676e+00 -2.13188608e+00 | 8.76069050e+00 1.20836676e+00 -2.13188608e+00 27 -3.09713366e+00 2.29450696e+00 -3.75817134e+00 | -3.09713366e+00 2.29450696e+00 -3.75817134e+00 28 -1.10690782e+01 -5.11785418e-01 4.68772248e+00 | -1.10690782e+01 -5.11785418e-01 4.68772248e+00 29 5.40552137e+00 -2.99108830e+00 1.20233495e+00 | 5.40552137e+00 -2.99108830e+00 1.20233495e+00 30 8.76069050e+00 1.20836676e+00 -2.13188608e+00 | 8.76069050e+00 1.20836676e+00 -2.13188608e+00 31 -3.09713366e+00 2.29450696e+00 -3.75817134e+00 | -3.09713366e+00 2.29450696e+00 -3.75817134e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe Nb, PBC = TTF (Configuration in file "config-FeNb-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)) = 38.35278902443382 2^p V(r_1,...,r_N) = 38.35278902443383 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 -2.14198879e+00 -1.32044532e+01 -2.31538230e+01 | -2.14198879e+00 -1.32044532e+01 -2.31538230e+01 1 -5.47788689e+00 8.85960762e+00 -2.47706293e+01 | -5.47788689e+00 8.85960762e+00 -2.47706293e+01 2 -4.97226572e+00 -4.82668472e+00 2.12789131e+01 | -4.97226572e+00 -4.82668472e+00 2.12789131e+01 3 1.25921414e+01 9.17153028e+00 2.66455392e+01 | 1.25921414e+01 9.17153028e+00 2.66455392e+01 4 -2.14198879e+00 -1.32044532e+01 -2.31538230e+01 | -2.14198879e+00 -1.32044532e+01 -2.31538230e+01 5 -5.47788689e+00 8.85960762e+00 -2.47706293e+01 | -5.47788689e+00 8.85960762e+00 -2.47706293e+01 6 -4.97226572e+00 -4.82668472e+00 2.12789131e+01 | -4.97226572e+00 -4.82668472e+00 2.12789131e+01 7 1.25921414e+01 9.17153028e+00 2.66455392e+01 | 1.25921414e+01 9.17153028e+00 2.66455392e+01 8 -2.14198879e+00 -1.32044532e+01 -2.31538230e+01 | -2.14198879e+00 -1.32044532e+01 -2.31538230e+01 9 -5.47788689e+00 8.85960762e+00 -2.47706293e+01 | -5.47788689e+00 8.85960762e+00 -2.47706293e+01 10 -4.97226572e+00 -4.82668472e+00 2.12789131e+01 | -4.97226572e+00 -4.82668472e+00 2.12789131e+01 11 1.25921414e+01 9.17153028e+00 2.66455392e+01 | 1.25921414e+01 9.17153028e+00 2.66455392e+01 12 -2.14198879e+00 -1.32044532e+01 -2.31538230e+01 | -2.14198879e+00 -1.32044532e+01 -2.31538230e+01 13 -5.47788689e+00 8.85960762e+00 -2.47706293e+01 | -5.47788689e+00 8.85960762e+00 -2.47706293e+01 14 -4.97226572e+00 -4.82668472e+00 2.12789131e+01 | -4.97226572e+00 -4.82668472e+00 2.12789131e+01 15 1.25921414e+01 9.17153028e+00 2.66455392e+01 | 1.25921414e+01 9.17153028e+00 2.66455392e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe Nb, PBC = TFT (Configuration in file "config-FeNb-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)) = 98.42916470507637 2^p V(r_1,...,r_N) = 98.42916470507623 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 -1.79002554e+01 -3.24816498e+01 -2.29049189e+01 | -1.79002554e+01 -3.24816498e+01 -2.29049189e+01 1 1.69010687e+01 2.95969508e+01 -3.09154475e+01 | 1.69010687e+01 2.95969508e+01 -3.09154475e+01 2 3.78088194e+01 -3.64399709e+01 2.83595233e+01 | 3.78088194e+01 -3.64399709e+01 2.83595233e+01 3 -3.68096327e+01 3.93246699e+01 2.54608431e+01 | -3.68096327e+01 3.93246699e+01 2.54608431e+01 4 -1.79002554e+01 -3.24816498e+01 -2.29049189e+01 | -1.79002554e+01 -3.24816498e+01 -2.29049189e+01 5 1.69010687e+01 2.95969508e+01 -3.09154475e+01 | 1.69010687e+01 2.95969508e+01 -3.09154475e+01 6 3.78088194e+01 -3.64399709e+01 2.83595233e+01 | 3.78088194e+01 -3.64399709e+01 2.83595233e+01 7 -3.68096327e+01 3.93246699e+01 2.54608431e+01 | -3.68096327e+01 3.93246699e+01 2.54608431e+01 8 -1.79002554e+01 -3.24816498e+01 -2.29049189e+01 | -1.79002554e+01 -3.24816498e+01 -2.29049189e+01 9 1.69010687e+01 2.95969508e+01 -3.09154475e+01 | 1.69010687e+01 2.95969508e+01 -3.09154475e+01 10 3.78088194e+01 -3.64399709e+01 2.83595233e+01 | 3.78088194e+01 -3.64399709e+01 2.83595233e+01 11 -3.68096327e+01 3.93246699e+01 2.54608431e+01 | -3.68096327e+01 3.93246699e+01 2.54608431e+01 12 -1.79002554e+01 -3.24816498e+01 -2.29049189e+01 | -1.79002554e+01 -3.24816498e+01 -2.29049189e+01 13 1.69010687e+01 2.95969508e+01 -3.09154475e+01 | 1.69010687e+01 2.95969508e+01 -3.09154475e+01 14 3.78088194e+01 -3.64399709e+01 2.83595233e+01 | 3.78088194e+01 -3.64399709e+01 2.83595233e+01 15 -3.68096327e+01 3.93246699e+01 2.54608431e+01 | -3.68096327e+01 3.93246699e+01 2.54608431e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe Nb, PBC = TFF (Configuration in file "config-FeNb-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)) = -9.982276335706773 2^p V(r_1,...,r_N) = -9.982276335706782 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 -1.03042213e+01 -1.01524408e+01 -1.93702773e+01 | -1.03042213e+01 -1.01524408e+01 -1.93702773e+01 1 4.59226755e+00 1.38793383e+01 -1.48295692e+01 | 4.59226755e+00 1.38793383e+01 -1.48295692e+01 2 9.82140359e+00 -8.83539277e+00 1.92334713e+01 | 9.82140359e+00 -8.83539277e+00 1.92334713e+01 3 -4.10944987e+00 5.10849527e+00 1.49663752e+01 | -4.10944987e+00 5.10849527e+00 1.49663752e+01 4 -1.03042213e+01 -1.01524408e+01 -1.93702773e+01 | -1.03042213e+01 -1.01524408e+01 -1.93702773e+01 5 4.59226755e+00 1.38793383e+01 -1.48295692e+01 | 4.59226755e+00 1.38793383e+01 -1.48295692e+01 6 9.82140359e+00 -8.83539277e+00 1.92334713e+01 | 9.82140359e+00 -8.83539277e+00 1.92334713e+01 7 -4.10944987e+00 5.10849527e+00 1.49663752e+01 | -4.10944987e+00 5.10849527e+00 1.49663752e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe Nb, PBC = FTT (Configuration in file "config-FeNb-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)) = 41.969962783675534 2^p V(r_1,...,r_N) = 41.9699627836756 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 -2.86272331e+01 8.39300705e-01 9.54347967e-01 | -2.86272331e+01 8.39300705e-01 9.54347967e-01 1 2.10443584e+01 -1.58584102e+01 2.94868021e+00 | 2.10443584e+01 -1.58584102e+01 2.94868021e+00 2 2.84817406e+01 -1.00957859e+00 -1.63678134e+00 | 2.84817406e+01 -1.00957859e+00 -1.63678134e+00 3 -2.08988660e+01 1.60286881e+01 -2.26624684e+00 | -2.08988660e+01 1.60286881e+01 -2.26624684e+00 4 -2.86272331e+01 8.39300705e-01 9.54347967e-01 | -2.86272331e+01 8.39300705e-01 9.54347967e-01 5 2.10443584e+01 -1.58584102e+01 2.94868021e+00 | 2.10443584e+01 -1.58584102e+01 2.94868021e+00 6 2.84817406e+01 -1.00957859e+00 -1.63678134e+00 | 2.84817406e+01 -1.00957859e+00 -1.63678134e+00 7 -2.08988660e+01 1.60286881e+01 -2.26624684e+00 | -2.08988660e+01 1.60286881e+01 -2.26624684e+00 8 -2.86272331e+01 8.39300705e-01 9.54347967e-01 | -2.86272331e+01 8.39300705e-01 9.54347967e-01 9 2.10443584e+01 -1.58584102e+01 2.94868021e+00 | 2.10443584e+01 -1.58584102e+01 2.94868021e+00 10 2.84817406e+01 -1.00957859e+00 -1.63678134e+00 | 2.84817406e+01 -1.00957859e+00 -1.63678134e+00 11 -2.08988660e+01 1.60286881e+01 -2.26624684e+00 | -2.08988660e+01 1.60286881e+01 -2.26624684e+00 12 -2.86272331e+01 8.39300705e-01 9.54347967e-01 | -2.86272331e+01 8.39300705e-01 9.54347967e-01 13 2.10443584e+01 -1.58584102e+01 2.94868021e+00 | 2.10443584e+01 -1.58584102e+01 2.94868021e+00 14 2.84817406e+01 -1.00957859e+00 -1.63678134e+00 | 2.84817406e+01 -1.00957859e+00 -1.63678134e+00 15 -2.08988660e+01 1.60286881e+01 -2.26624684e+00 | -2.08988660e+01 1.60286881e+01 -2.26624684e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe Nb, PBC = FTF (Configuration in file "config-FeNb-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)) = 9.516707095339415 2^p V(r_1,...,r_N) = 9.51670709533942 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 -2.31429174e+01 -1.04423594e+01 -1.48583417e+01 | -2.31429174e+01 -1.04423594e+01 -1.48583417e+01 1 3.05544961e+01 8.99261101e+00 -1.82024702e+01 | 3.05544961e+01 8.99261101e+00 -1.82024702e+01 2 2.12643525e+01 5.98511722e+00 1.70551103e+01 | 2.12643525e+01 5.98511722e+00 1.70551103e+01 3 -2.86759311e+01 -4.53536887e+00 1.60057016e+01 | -2.86759311e+01 -4.53536887e+00 1.60057016e+01 4 -2.31429174e+01 -1.04423594e+01 -1.48583417e+01 | -2.31429174e+01 -1.04423594e+01 -1.48583417e+01 5 3.05544961e+01 8.99261101e+00 -1.82024702e+01 | 3.05544961e+01 8.99261101e+00 -1.82024702e+01 6 2.12643525e+01 5.98511722e+00 1.70551103e+01 | 2.12643525e+01 5.98511722e+00 1.70551103e+01 7 -2.86759311e+01 -4.53536887e+00 1.60057016e+01 | -2.86759311e+01 -4.53536887e+00 1.60057016e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe Nb, PBC = FFT (Configuration in file "config-FeNb-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)) = 16.9946881442641 2^p V(r_1,...,r_N) = 16.99468814426409 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 -2.84807662e+01 -2.98462205e+01 -9.02221478e+00 | -2.84807662e+01 -2.98462205e+01 -9.02221478e+00 1 3.15758307e+01 2.88632275e+01 -1.15072085e+01 | 3.15758307e+01 2.88632275e+01 -1.15072085e+01 2 1.66707850e+01 -1.71886911e+01 5.98050436e+00 | 1.66707850e+01 -1.71886911e+01 5.98050436e+00 3 -1.97658495e+01 1.81716841e+01 1.45489189e+01 | -1.97658495e+01 1.81716841e+01 1.45489189e+01 4 -2.84807662e+01 -2.98462205e+01 -9.02221478e+00 | -2.84807662e+01 -2.98462205e+01 -9.02221478e+00 5 3.15758307e+01 2.88632275e+01 -1.15072085e+01 | 3.15758307e+01 2.88632275e+01 -1.15072085e+01 6 1.66707850e+01 -1.71886911e+01 5.98050436e+00 | 1.66707850e+01 -1.71886911e+01 5.98050436e+00 7 -1.97658495e+01 1.81716841e+01 1.45489189e+01 | -1.97658495e+01 1.81716841e+01 1.45489189e+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.