!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_LiyanageKimHouze_2014_FeC__MO_075279800195_000 Supported species : C Fe random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTT (Configuration in file "config-C-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)) = -154.2894851883556 2^p V(r_1,...,r_N) = -154.2894851883554 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 1.00038638e+01 -8.41455686e+00 -9.92785016e-02 | 1.00038638e+01 -8.41455686e+00 -9.92785016e-02 1 -5.41463538e+00 3.09693105e+00 -1.69307108e+00 | -5.41463538e+00 3.09693105e+00 -1.69307108e+00 2 -4.26060415e+00 -2.05096922e+00 1.62175286e+00 | -4.26060415e+00 -2.05096922e+00 1.62175286e+00 3 -3.28624280e-01 7.36859503e+00 1.70596724e-01 | -3.28624280e-01 7.36859503e+00 1.70596724e-01 4 1.00038638e+01 -8.41455686e+00 -9.92785016e-02 | 1.00038638e+01 -8.41455686e+00 -9.92785016e-02 5 -5.41463538e+00 3.09693105e+00 -1.69307108e+00 | -5.41463538e+00 3.09693105e+00 -1.69307108e+00 6 -4.26060415e+00 -2.05096922e+00 1.62175286e+00 | -4.26060415e+00 -2.05096922e+00 1.62175286e+00 7 -3.28624280e-01 7.36859503e+00 1.70596724e-01 | -3.28624280e-01 7.36859503e+00 1.70596724e-01 8 1.00038638e+01 -8.41455686e+00 -9.92785016e-02 | 1.00038638e+01 -8.41455686e+00 -9.92785016e-02 9 -5.41463538e+00 3.09693105e+00 -1.69307108e+00 | -5.41463538e+00 3.09693105e+00 -1.69307108e+00 10 -4.26060415e+00 -2.05096922e+00 1.62175286e+00 | -4.26060415e+00 -2.05096922e+00 1.62175286e+00 11 -3.28624280e-01 7.36859503e+00 1.70596724e-01 | -3.28624280e-01 7.36859503e+00 1.70596724e-01 12 1.00038638e+01 -8.41455686e+00 -9.92785016e-02 | 1.00038638e+01 -8.41455686e+00 -9.92785016e-02 13 -5.41463538e+00 3.09693105e+00 -1.69307108e+00 | -5.41463538e+00 3.09693105e+00 -1.69307108e+00 14 -4.26060415e+00 -2.05096922e+00 1.62175286e+00 | -4.26060415e+00 -2.05096922e+00 1.62175286e+00 15 -3.28624280e-01 7.36859503e+00 1.70596724e-01 | -3.28624280e-01 7.36859503e+00 1.70596724e-01 16 1.00038638e+01 -8.41455686e+00 -9.92785016e-02 | 1.00038638e+01 -8.41455686e+00 -9.92785016e-02 17 -5.41463538e+00 3.09693105e+00 -1.69307108e+00 | -5.41463538e+00 3.09693105e+00 -1.69307108e+00 18 -4.26060415e+00 -2.05096922e+00 1.62175286e+00 | -4.26060415e+00 -2.05096922e+00 1.62175286e+00 19 -3.28624280e-01 7.36859503e+00 1.70596724e-01 | -3.28624280e-01 7.36859503e+00 1.70596724e-01 20 1.00038638e+01 -8.41455686e+00 -9.92785016e-02 | 1.00038638e+01 -8.41455686e+00 -9.92785016e-02 21 -5.41463538e+00 3.09693105e+00 -1.69307108e+00 | -5.41463538e+00 3.09693105e+00 -1.69307108e+00 22 -4.26060415e+00 -2.05096922e+00 1.62175286e+00 | -4.26060415e+00 -2.05096922e+00 1.62175286e+00 23 -3.28624280e-01 7.36859503e+00 1.70596724e-01 | -3.28624280e-01 7.36859503e+00 1.70596724e-01 24 1.00038638e+01 -8.41455686e+00 -9.92785016e-02 | 1.00038638e+01 -8.41455686e+00 -9.92785016e-02 25 -5.41463538e+00 3.09693105e+00 -1.69307108e+00 | -5.41463538e+00 3.09693105e+00 -1.69307108e+00 26 -4.26060415e+00 -2.05096922e+00 1.62175286e+00 | -4.26060415e+00 -2.05096922e+00 1.62175286e+00 27 -3.28624280e-01 7.36859503e+00 1.70596724e-01 | -3.28624280e-01 7.36859503e+00 1.70596724e-01 28 1.00038638e+01 -8.41455686e+00 -9.92785016e-02 | 1.00038638e+01 -8.41455686e+00 -9.92785016e-02 29 -5.41463538e+00 3.09693105e+00 -1.69307108e+00 | -5.41463538e+00 3.09693105e+00 -1.69307108e+00 30 -4.26060415e+00 -2.05096922e+00 1.62175286e+00 | -4.26060415e+00 -2.05096922e+00 1.62175286e+00 31 -3.28624280e-01 7.36859503e+00 1.70596724e-01 | -3.28624280e-01 7.36859503e+00 1.70596724e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTF (Configuration in file "config-C-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)) = -74.212518392479 2^p V(r_1,...,r_N) = -74.21251839247894 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 3.77004711e+00 4.07872133e-02 -3.44639013e-01 | 3.77004711e+00 4.07872133e-02 -3.44639013e-01 1 -4.93527120e+00 8.24028011e-01 -5.05598342e+00 | -4.93527120e+00 8.24028011e-01 -5.05598342e+00 2 4.00326036e-01 -2.68512991e-01 1.98077257e+00 | 4.00326036e-01 -2.68512991e-01 1.98077257e+00 3 7.64898054e-01 -5.96302233e-01 3.41984987e+00 | 7.64898054e-01 -5.96302233e-01 3.41984987e+00 4 3.77004711e+00 4.07872133e-02 -3.44639013e-01 | 3.77004711e+00 4.07872133e-02 -3.44639013e-01 5 -4.93527120e+00 8.24028011e-01 -5.05598342e+00 | -4.93527120e+00 8.24028011e-01 -5.05598342e+00 6 4.00326036e-01 -2.68512991e-01 1.98077257e+00 | 4.00326036e-01 -2.68512991e-01 1.98077257e+00 7 7.64898054e-01 -5.96302233e-01 3.41984987e+00 | 7.64898054e-01 -5.96302233e-01 3.41984987e+00 8 3.77004711e+00 4.07872133e-02 -3.44639013e-01 | 3.77004711e+00 4.07872133e-02 -3.44639013e-01 9 -4.93527120e+00 8.24028011e-01 -5.05598342e+00 | -4.93527120e+00 8.24028011e-01 -5.05598342e+00 10 4.00326036e-01 -2.68512991e-01 1.98077257e+00 | 4.00326036e-01 -2.68512991e-01 1.98077257e+00 11 7.64898054e-01 -5.96302233e-01 3.41984987e+00 | 7.64898054e-01 -5.96302233e-01 3.41984987e+00 12 3.77004711e+00 4.07872133e-02 -3.44639013e-01 | 3.77004711e+00 4.07872133e-02 -3.44639013e-01 13 -4.93527120e+00 8.24028011e-01 -5.05598342e+00 | -4.93527120e+00 8.24028011e-01 -5.05598342e+00 14 4.00326036e-01 -2.68512991e-01 1.98077257e+00 | 4.00326036e-01 -2.68512991e-01 1.98077257e+00 15 7.64898054e-01 -5.96302233e-01 3.41984987e+00 | 7.64898054e-01 -5.96302233e-01 3.41984987e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFT (Configuration in file "config-C-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)) = -56.60280093478689 2^p V(r_1,...,r_N) = -56.602800934786934 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 1.31956639e+01 -1.49787099e+01 -1.12543308e+01 | 1.31956639e+01 -1.49787099e+01 -1.12543308e+01 1 -5.33327145e+00 8.34852034e+00 -6.76255185e+00 | -5.33327145e+00 8.34852034e+00 -6.76255185e+00 2 -1.97291781e+01 -1.31763872e+01 4.05783431e+00 | -1.97291781e+01 -1.31763872e+01 4.05783431e+00 3 1.18667857e+01 1.98065768e+01 1.39590483e+01 | 1.18667857e+01 1.98065768e+01 1.39590483e+01 4 1.31956639e+01 -1.49787099e+01 -1.12543308e+01 | 1.31956639e+01 -1.49787099e+01 -1.12543308e+01 5 -5.33327145e+00 8.34852034e+00 -6.76255185e+00 | -5.33327145e+00 8.34852034e+00 -6.76255185e+00 6 -1.97291781e+01 -1.31763872e+01 4.05783431e+00 | -1.97291781e+01 -1.31763872e+01 4.05783431e+00 7 1.18667857e+01 1.98065768e+01 1.39590483e+01 | 1.18667857e+01 1.98065768e+01 1.39590483e+01 8 1.31956639e+01 -1.49787099e+01 -1.12543308e+01 | 1.31956639e+01 -1.49787099e+01 -1.12543308e+01 9 -5.33327145e+00 8.34852034e+00 -6.76255185e+00 | -5.33327145e+00 8.34852034e+00 -6.76255185e+00 10 -1.97291781e+01 -1.31763872e+01 4.05783431e+00 | -1.97291781e+01 -1.31763872e+01 4.05783431e+00 11 1.18667857e+01 1.98065768e+01 1.39590483e+01 | 1.18667857e+01 1.98065768e+01 1.39590483e+01 12 1.31956639e+01 -1.49787099e+01 -1.12543308e+01 | 1.31956639e+01 -1.49787099e+01 -1.12543308e+01 13 -5.33327145e+00 8.34852034e+00 -6.76255185e+00 | -5.33327145e+00 8.34852034e+00 -6.76255185e+00 14 -1.97291781e+01 -1.31763872e+01 4.05783431e+00 | -1.97291781e+01 -1.31763872e+01 4.05783431e+00 15 1.18667857e+01 1.98065768e+01 1.39590483e+01 | 1.18667857e+01 1.98065768e+01 1.39590483e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFF (Configuration in file "config-C-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)) = -35.28661330873861 2^p V(r_1,...,r_N) = -35.286613308738595 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 4.59752993e+00 -6.56524484e+00 -9.51225989e+00 | 4.59752993e+00 -6.56524484e+00 -9.51225989e+00 1 -3.43663987e+00 8.62386455e+00 -6.64199633e+00 | -3.43663987e+00 8.62386455e+00 -6.64199633e+00 2 6.73146317e-02 -3.60050648e+00 1.20890427e+01 | 6.73146317e-02 -3.60050648e+00 1.20890427e+01 3 -1.22820470e+00 1.54188677e+00 4.06521355e+00 | -1.22820470e+00 1.54188677e+00 4.06521355e+00 4 4.59752993e+00 -6.56524484e+00 -9.51225989e+00 | 4.59752993e+00 -6.56524484e+00 -9.51225989e+00 5 -3.43663987e+00 8.62386455e+00 -6.64199633e+00 | -3.43663987e+00 8.62386455e+00 -6.64199633e+00 6 6.73146317e-02 -3.60050648e+00 1.20890427e+01 | 6.73146317e-02 -3.60050648e+00 1.20890427e+01 7 -1.22820470e+00 1.54188677e+00 4.06521355e+00 | -1.22820470e+00 1.54188677e+00 4.06521355e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTT (Configuration in file "config-C-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)) = -57.83162827580294 2^p V(r_1,...,r_N) = -57.83162827580299 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 -1.59085834e+01 2.61492864e+01 -7.58077780e+00 | -1.59085834e+01 2.61492864e+01 -7.58077780e+00 1 1.26686330e+01 -2.32138618e+01 -7.62221854e+00 | 1.26686330e+01 -2.32138618e+01 -7.62221854e+00 2 5.95496970e+00 7.57071122e+00 7.09596058e+00 | 5.95496970e+00 7.57071122e+00 7.09596058e+00 3 -2.71501930e+00 -1.05061358e+01 8.10703575e+00 | -2.71501930e+00 -1.05061358e+01 8.10703575e+00 4 -1.59085834e+01 2.61492864e+01 -7.58077780e+00 | -1.59085834e+01 2.61492864e+01 -7.58077780e+00 5 1.26686330e+01 -2.32138618e+01 -7.62221854e+00 | 1.26686330e+01 -2.32138618e+01 -7.62221854e+00 6 5.95496970e+00 7.57071122e+00 7.09596058e+00 | 5.95496970e+00 7.57071122e+00 7.09596058e+00 7 -2.71501930e+00 -1.05061358e+01 8.10703575e+00 | -2.71501930e+00 -1.05061358e+01 8.10703575e+00 8 -1.59085834e+01 2.61492864e+01 -7.58077780e+00 | -1.59085834e+01 2.61492864e+01 -7.58077780e+00 9 1.26686330e+01 -2.32138618e+01 -7.62221854e+00 | 1.26686330e+01 -2.32138618e+01 -7.62221854e+00 10 5.95496970e+00 7.57071122e+00 7.09596058e+00 | 5.95496970e+00 7.57071122e+00 7.09596058e+00 11 -2.71501930e+00 -1.05061358e+01 8.10703575e+00 | -2.71501930e+00 -1.05061358e+01 8.10703575e+00 12 -1.59085834e+01 2.61492864e+01 -7.58077780e+00 | -1.59085834e+01 2.61492864e+01 -7.58077780e+00 13 1.26686330e+01 -2.32138618e+01 -7.62221854e+00 | 1.26686330e+01 -2.32138618e+01 -7.62221854e+00 14 5.95496970e+00 7.57071122e+00 7.09596058e+00 | 5.95496970e+00 7.57071122e+00 7.09596058e+00 15 -2.71501930e+00 -1.05061358e+01 8.10703575e+00 | -2.71501930e+00 -1.05061358e+01 8.10703575e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTF (Configuration in file "config-C-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)) = -26.970051049972394 2^p V(r_1,...,r_N) = -26.97005104997239 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.89705447e+00 -3.31728097e+00 -1.71670607e+01 | -9.89705447e+00 -3.31728097e+00 -1.71670607e+01 1 1.44068420e+01 8.65761955e+00 -1.52198634e+01 | 1.44068420e+01 8.65761955e+00 -1.52198634e+01 2 7.11000440e+00 -1.16872699e+01 1.21140485e+01 | 7.11000440e+00 -1.16872699e+01 1.21140485e+01 3 -1.16197919e+01 6.34693131e+00 2.02728756e+01 | -1.16197919e+01 6.34693131e+00 2.02728756e+01 4 -9.89705447e+00 -3.31728097e+00 -1.71670607e+01 | -9.89705447e+00 -3.31728097e+00 -1.71670607e+01 5 1.44068420e+01 8.65761955e+00 -1.52198634e+01 | 1.44068420e+01 8.65761955e+00 -1.52198634e+01 6 7.11000440e+00 -1.16872699e+01 1.21140485e+01 | 7.11000440e+00 -1.16872699e+01 1.21140485e+01 7 -1.16197919e+01 6.34693131e+00 2.02728756e+01 | -1.16197919e+01 6.34693131e+00 2.02728756e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FFT (Configuration in file "config-C-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)) = -26.9959867069726 2^p V(r_1,...,r_N) = -26.995986706972612 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 -7.47889628e+00 -3.32351096e+00 2.16461687e+01 | -7.47889628e+00 -3.32351096e+00 2.16461687e+01 1 4.18990928e+00 1.30759107e+01 1.04757417e+01 | 4.18990928e+00 1.30759107e+01 1.04757417e+01 2 1.46092332e+01 -2.60902398e+01 -1.71189788e+01 | 1.46092332e+01 -2.60902398e+01 -1.71189788e+01 3 -1.13202462e+01 1.63378400e+01 -1.50029316e+01 | -1.13202462e+01 1.63378400e+01 -1.50029316e+01 4 -7.47889628e+00 -3.32351096e+00 2.16461687e+01 | -7.47889628e+00 -3.32351096e+00 2.16461687e+01 5 4.18990928e+00 1.30759107e+01 1.04757417e+01 | 4.18990928e+00 1.30759107e+01 1.04757417e+01 6 1.46092332e+01 -2.60902398e+01 -1.71189788e+01 | 1.46092332e+01 -2.60902398e+01 -1.71189788e+01 7 -1.13202462e+01 1.63378400e+01 -1.50029316e+01 | -1.13202462e+01 1.63378400e+01 -1.50029316e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ 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)) = 168.68063024513614 2^p V(r_1,...,r_N) = 168.6806302451361 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 -7.60587905e+01 -1.08386783e+01 -5.03494365e+01 | -7.60587905e+01 -1.08386783e+01 -5.03494365e+01 1 2.39376067e+01 8.33396265e+00 -1.89502131e+00 | 2.39376067e+01 8.33396265e+00 -1.89502131e+00 2 6.47941405e+01 -1.15313021e+01 6.90871812e+01 | 6.47941405e+01 -1.15313021e+01 6.90871812e+01 3 -1.26729568e+01 1.40360178e+01 -1.68427234e+01 | -1.26729568e+01 1.40360178e+01 -1.68427234e+01 4 -7.60587905e+01 -1.08386783e+01 -5.03494365e+01 | -7.60587905e+01 -1.08386783e+01 -5.03494365e+01 5 2.39376067e+01 8.33396265e+00 -1.89502131e+00 | 2.39376067e+01 8.33396265e+00 -1.89502131e+00 6 6.47941405e+01 -1.15313021e+01 6.90871812e+01 | 6.47941405e+01 -1.15313021e+01 6.90871812e+01 7 -1.26729568e+01 1.40360178e+01 -1.68427234e+01 | -1.26729568e+01 1.40360178e+01 -1.68427234e+01 8 -7.60587905e+01 -1.08386783e+01 -5.03494365e+01 | -7.60587905e+01 -1.08386783e+01 -5.03494365e+01 9 2.39376067e+01 8.33396265e+00 -1.89502131e+00 | 2.39376067e+01 8.33396265e+00 -1.89502131e+00 10 6.47941405e+01 -1.15313021e+01 6.90871812e+01 | 6.47941405e+01 -1.15313021e+01 6.90871812e+01 11 -1.26729568e+01 1.40360178e+01 -1.68427234e+01 | -1.26729568e+01 1.40360178e+01 -1.68427234e+01 12 -7.60587905e+01 -1.08386783e+01 -5.03494365e+01 | -7.60587905e+01 -1.08386783e+01 -5.03494365e+01 13 2.39376067e+01 8.33396265e+00 -1.89502131e+00 | 2.39376067e+01 8.33396265e+00 -1.89502131e+00 14 6.47941405e+01 -1.15313021e+01 6.90871812e+01 | 6.47941405e+01 -1.15313021e+01 6.90871812e+01 15 -1.26729568e+01 1.40360178e+01 -1.68427234e+01 | -1.26729568e+01 1.40360178e+01 -1.68427234e+01 16 -7.60587905e+01 -1.08386783e+01 -5.03494365e+01 | -7.60587905e+01 -1.08386783e+01 -5.03494365e+01 17 2.39376067e+01 8.33396265e+00 -1.89502131e+00 | 2.39376067e+01 8.33396265e+00 -1.89502131e+00 18 6.47941405e+01 -1.15313021e+01 6.90871812e+01 | 6.47941405e+01 -1.15313021e+01 6.90871812e+01 19 -1.26729568e+01 1.40360178e+01 -1.68427234e+01 | -1.26729568e+01 1.40360178e+01 -1.68427234e+01 20 -7.60587905e+01 -1.08386783e+01 -5.03494365e+01 | -7.60587905e+01 -1.08386783e+01 -5.03494365e+01 21 2.39376067e+01 8.33396265e+00 -1.89502131e+00 | 2.39376067e+01 8.33396265e+00 -1.89502131e+00 22 6.47941405e+01 -1.15313021e+01 6.90871812e+01 | 6.47941405e+01 -1.15313021e+01 6.90871812e+01 23 -1.26729568e+01 1.40360178e+01 -1.68427234e+01 | -1.26729568e+01 1.40360178e+01 -1.68427234e+01 24 -7.60587905e+01 -1.08386783e+01 -5.03494365e+01 | -7.60587905e+01 -1.08386783e+01 -5.03494365e+01 25 2.39376067e+01 8.33396265e+00 -1.89502131e+00 | 2.39376067e+01 8.33396265e+00 -1.89502131e+00 26 6.47941405e+01 -1.15313021e+01 6.90871812e+01 | 6.47941405e+01 -1.15313021e+01 6.90871812e+01 27 -1.26729568e+01 1.40360178e+01 -1.68427234e+01 | -1.26729568e+01 1.40360178e+01 -1.68427234e+01 28 -7.60587905e+01 -1.08386783e+01 -5.03494365e+01 | -7.60587905e+01 -1.08386783e+01 -5.03494365e+01 29 2.39376067e+01 8.33396265e+00 -1.89502131e+00 | 2.39376067e+01 8.33396265e+00 -1.89502131e+00 30 6.47941405e+01 -1.15313021e+01 6.90871812e+01 | 6.47941405e+01 -1.15313021e+01 6.90871812e+01 31 -1.26729568e+01 1.40360178e+01 -1.68427234e+01 | -1.26729568e+01 1.40360178e+01 -1.68427234e+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)) = 161.1811229928007 2^p V(r_1,...,r_N) = 161.18112299280085 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 7.62089387e+00 -5.54245623e+01 -6.20309146e+01 | 7.62089387e+00 -5.54245623e+01 -6.20309146e+01 1 -3.09139254e+01 6.91458043e+01 -8.63086223e+01 | -3.09139254e+01 6.91458043e+01 -8.63086223e+01 2 2.53461020e+01 -7.37563769e+01 7.34502538e+01 | 2.53461020e+01 -7.37563769e+01 7.34502538e+01 3 -2.05307043e+00 6.00351348e+01 7.48892831e+01 | -2.05307043e+00 6.00351348e+01 7.48892831e+01 4 7.62089387e+00 -5.54245623e+01 -6.20309146e+01 | 7.62089387e+00 -5.54245623e+01 -6.20309146e+01 5 -3.09139254e+01 6.91458043e+01 -8.63086223e+01 | -3.09139254e+01 6.91458043e+01 -8.63086223e+01 6 2.53461020e+01 -7.37563769e+01 7.34502538e+01 | 2.53461020e+01 -7.37563769e+01 7.34502538e+01 7 -2.05307043e+00 6.00351348e+01 7.48892831e+01 | -2.05307043e+00 6.00351348e+01 7.48892831e+01 8 7.62089387e+00 -5.54245623e+01 -6.20309146e+01 | 7.62089387e+00 -5.54245623e+01 -6.20309146e+01 9 -3.09139254e+01 6.91458043e+01 -8.63086223e+01 | -3.09139254e+01 6.91458043e+01 -8.63086223e+01 10 2.53461020e+01 -7.37563769e+01 7.34502538e+01 | 2.53461020e+01 -7.37563769e+01 7.34502538e+01 11 -2.05307043e+00 6.00351348e+01 7.48892831e+01 | -2.05307043e+00 6.00351348e+01 7.48892831e+01 12 7.62089387e+00 -5.54245623e+01 -6.20309146e+01 | 7.62089387e+00 -5.54245623e+01 -6.20309146e+01 13 -3.09139254e+01 6.91458043e+01 -8.63086223e+01 | -3.09139254e+01 6.91458043e+01 -8.63086223e+01 14 2.53461020e+01 -7.37563769e+01 7.34502538e+01 | 2.53461020e+01 -7.37563769e+01 7.34502538e+01 15 -2.05307043e+00 6.00351348e+01 7.48892831e+01 | -2.05307043e+00 6.00351348e+01 7.48892831e+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)) = 293.91005626810005 2^p V(r_1,...,r_N) = 293.91005626810005 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 4.53026855e+01 -1.25598093e+02 -1.36965059e+02 | 4.53026855e+01 -1.25598093e+02 -1.36965059e+02 1 -1.24950717e+01 3.57200084e+01 -6.11823939e+00 | -1.24950717e+01 3.57200084e+01 -6.11823939e+00 2 -1.29978138e+02 -1.19115249e+02 4.05726136e+01 | -1.29978138e+02 -1.19115249e+02 4.05726136e+01 3 9.71705240e+01 2.08993334e+02 1.02510684e+02 | 9.71705240e+01 2.08993334e+02 1.02510684e+02 4 4.53026855e+01 -1.25598093e+02 -1.36965059e+02 | 4.53026855e+01 -1.25598093e+02 -1.36965059e+02 5 -1.24950717e+01 3.57200084e+01 -6.11823939e+00 | -1.24950717e+01 3.57200084e+01 -6.11823939e+00 6 -1.29978138e+02 -1.19115249e+02 4.05726136e+01 | -1.29978138e+02 -1.19115249e+02 4.05726136e+01 7 9.71705240e+01 2.08993334e+02 1.02510684e+02 | 9.71705240e+01 2.08993334e+02 1.02510684e+02 8 4.53026855e+01 -1.25598093e+02 -1.36965059e+02 | 4.53026855e+01 -1.25598093e+02 -1.36965059e+02 9 -1.24950717e+01 3.57200084e+01 -6.11823939e+00 | -1.24950717e+01 3.57200084e+01 -6.11823939e+00 10 -1.29978138e+02 -1.19115249e+02 4.05726136e+01 | -1.29978138e+02 -1.19115249e+02 4.05726136e+01 11 9.71705240e+01 2.08993334e+02 1.02510684e+02 | 9.71705240e+01 2.08993334e+02 1.02510684e+02 12 4.53026855e+01 -1.25598093e+02 -1.36965059e+02 | 4.53026855e+01 -1.25598093e+02 -1.36965059e+02 13 -1.24950717e+01 3.57200084e+01 -6.11823939e+00 | -1.24950717e+01 3.57200084e+01 -6.11823939e+00 14 -1.29978138e+02 -1.19115249e+02 4.05726136e+01 | -1.29978138e+02 -1.19115249e+02 4.05726136e+01 15 9.71705240e+01 2.08993334e+02 1.02510684e+02 | 9.71705240e+01 2.08993334e+02 1.02510684e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 20.368968071547894 2^p V(r_1,...,r_N) = 20.36896807154788 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 2.11789615e+01 -4.15483013e+01 -1.74839015e+01 | 2.11789615e+01 -4.15483013e+01 -1.74839015e+01 1 -3.55233673e+01 3.33408408e+01 -3.64272966e+01 | -3.55233673e+01 3.33408408e+01 -3.64272966e+01 2 6.32018522e+00 -1.44854368e+01 1.53881957e+01 | 6.32018522e+00 -1.44854368e+01 1.53881957e+01 3 8.02422058e+00 2.26928973e+01 3.85230025e+01 | 8.02422058e+00 2.26928973e+01 3.85230025e+01 4 2.11789615e+01 -4.15483013e+01 -1.74839015e+01 | 2.11789615e+01 -4.15483013e+01 -1.74839015e+01 5 -3.55233673e+01 3.33408408e+01 -3.64272966e+01 | -3.55233673e+01 3.33408408e+01 -3.64272966e+01 6 6.32018522e+00 -1.44854368e+01 1.53881957e+01 | 6.32018522e+00 -1.44854368e+01 1.53881957e+01 7 8.02422058e+00 2.26928973e+01 3.85230025e+01 | 8.02422058e+00 2.26928973e+01 3.85230025e+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)) = 155.11020561232309 2^p V(r_1,...,r_N) = 155.11020561232309 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 -7.43373414e+01 -7.91218025e+00 -6.21174694e+01 | -7.43373414e+01 -7.91218025e+00 -6.21174694e+01 1 4.02913695e+01 -4.68960502e+01 -2.98439607e+01 | 4.02913695e+01 -4.68960502e+01 -2.98439607e+01 2 7.39345783e+01 3.33715743e+01 8.09493256e+01 | 7.39345783e+01 3.33715743e+01 8.09493256e+01 3 -3.98886064e+01 2.14366562e+01 1.10121045e+01 | -3.98886064e+01 2.14366562e+01 1.10121045e+01 4 -7.43373414e+01 -7.91218025e+00 -6.21174694e+01 | -7.43373414e+01 -7.91218025e+00 -6.21174694e+01 5 4.02913695e+01 -4.68960502e+01 -2.98439607e+01 | 4.02913695e+01 -4.68960502e+01 -2.98439607e+01 6 7.39345783e+01 3.33715743e+01 8.09493256e+01 | 7.39345783e+01 3.33715743e+01 8.09493256e+01 7 -3.98886064e+01 2.14366562e+01 1.10121045e+01 | -3.98886064e+01 2.14366562e+01 1.10121045e+01 8 -7.43373414e+01 -7.91218025e+00 -6.21174694e+01 | -7.43373414e+01 -7.91218025e+00 -6.21174694e+01 9 4.02913695e+01 -4.68960502e+01 -2.98439607e+01 | 4.02913695e+01 -4.68960502e+01 -2.98439607e+01 10 7.39345783e+01 3.33715743e+01 8.09493256e+01 | 7.39345783e+01 3.33715743e+01 8.09493256e+01 11 -3.98886064e+01 2.14366562e+01 1.10121045e+01 | -3.98886064e+01 2.14366562e+01 1.10121045e+01 12 -7.43373414e+01 -7.91218025e+00 -6.21174694e+01 | -7.43373414e+01 -7.91218025e+00 -6.21174694e+01 13 4.02913695e+01 -4.68960502e+01 -2.98439607e+01 | 4.02913695e+01 -4.68960502e+01 -2.98439607e+01 14 7.39345783e+01 3.33715743e+01 8.09493256e+01 | 7.39345783e+01 3.33715743e+01 8.09493256e+01 15 -3.98886064e+01 2.14366562e+01 1.10121045e+01 | -3.98886064e+01 2.14366562e+01 1.10121045e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 26.186507178157843 2^p V(r_1,...,r_N) = 26.186507178157825 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 -2.45573074e+01 -4.91977945e+01 -5.00382020e+01 | -2.45573074e+01 -4.91977945e+01 -5.00382020e+01 1 4.48504601e+01 1.69097355e+01 -1.45578582e+01 | 4.48504601e+01 1.69097355e+01 -1.45578582e+01 2 2.26706491e+01 6.09865100e+00 2.10664206e+01 | 2.26706491e+01 6.09865100e+00 2.10664206e+01 3 -4.29638018e+01 2.61894079e+01 4.35296396e+01 | -4.29638018e+01 2.61894079e+01 4.35296396e+01 4 -2.45573074e+01 -4.91977945e+01 -5.00382020e+01 | -2.45573074e+01 -4.91977945e+01 -5.00382020e+01 5 4.48504601e+01 1.69097355e+01 -1.45578582e+01 | 4.48504601e+01 1.69097355e+01 -1.45578582e+01 6 2.26706491e+01 6.09865100e+00 2.10664206e+01 | 2.26706491e+01 6.09865100e+00 2.10664206e+01 7 -4.29638018e+01 2.61894079e+01 4.35296396e+01 | -4.29638018e+01 2.61894079e+01 4.35296396e+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)) = 30.482399515007376 2^p V(r_1,...,r_N) = 30.482399515007366 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 -2.74666946e+01 -4.46608764e+01 -2.39923853e+01 | -2.74666946e+01 -4.46608764e+01 -2.39923853e+01 1 1.29590026e+01 1.94742579e+01 -5.16734935e+00 | 1.29590026e+01 1.94742579e+01 -5.16734935e+00 2 6.29781680e+01 -3.04696614e+01 2.05939456e+01 | 6.29781680e+01 -3.04696614e+01 2.05939456e+01 3 -4.84704760e+01 5.56562800e+01 8.56578906e+00 | -4.84704760e+01 5.56562800e+01 8.56578906e+00 4 -2.74666946e+01 -4.46608764e+01 -2.39923853e+01 | -2.74666946e+01 -4.46608764e+01 -2.39923853e+01 5 1.29590026e+01 1.94742579e+01 -5.16734935e+00 | 1.29590026e+01 1.94742579e+01 -5.16734935e+00 6 6.29781680e+01 -3.04696614e+01 2.05939456e+01 | 6.29781680e+01 -3.04696614e+01 2.05939456e+01 7 -4.84704760e+01 5.56562800e+01 8.56578906e+00 | -4.84704760e+01 5.56562800e+01 8.56578906e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = TTT (Configuration in file "config-CFe-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)) = -53.396152348753404 2^p V(r_1,...,r_N) = -53.396152348753475 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 1.25828857e+01 -5.70414137e+00 -2.98238198e+01 | 1.25828857e+01 -5.70414137e+00 -2.98238198e+01 1 -1.45186253e+01 -3.27797345e+01 2.10330956e+01 | -1.45186253e+01 -3.27797345e+01 2.10330956e+01 2 -6.55530962e-01 2.47190808e+01 -1.42434817e+01 | -6.55530962e-01 2.47190808e+01 -1.42434817e+01 3 2.59127061e+00 1.37647951e+01 2.30342058e+01 | 2.59127061e+00 1.37647951e+01 2.30342058e+01 4 1.25828857e+01 -5.70414137e+00 -2.98238198e+01 | 1.25828857e+01 -5.70414137e+00 -2.98238198e+01 5 -1.45186253e+01 -3.27797345e+01 2.10330956e+01 | -1.45186253e+01 -3.27797345e+01 2.10330956e+01 6 -6.55530962e-01 2.47190808e+01 -1.42434817e+01 | -6.55530962e-01 2.47190808e+01 -1.42434817e+01 7 2.59127061e+00 1.37647951e+01 2.30342058e+01 | 2.59127061e+00 1.37647951e+01 2.30342058e+01 8 1.25828857e+01 -5.70414137e+00 -2.98238198e+01 | 1.25828857e+01 -5.70414137e+00 -2.98238198e+01 9 -1.45186253e+01 -3.27797345e+01 2.10330956e+01 | -1.45186253e+01 -3.27797345e+01 2.10330956e+01 10 -6.55530962e-01 2.47190808e+01 -1.42434817e+01 | -6.55530962e-01 2.47190808e+01 -1.42434817e+01 11 2.59127061e+00 1.37647951e+01 2.30342058e+01 | 2.59127061e+00 1.37647951e+01 2.30342058e+01 12 1.25828857e+01 -5.70414137e+00 -2.98238198e+01 | 1.25828857e+01 -5.70414137e+00 -2.98238198e+01 13 -1.45186253e+01 -3.27797345e+01 2.10330956e+01 | -1.45186253e+01 -3.27797345e+01 2.10330956e+01 14 -6.55530962e-01 2.47190808e+01 -1.42434817e+01 | -6.55530962e-01 2.47190808e+01 -1.42434817e+01 15 2.59127061e+00 1.37647951e+01 2.30342058e+01 | 2.59127061e+00 1.37647951e+01 2.30342058e+01 16 1.25828857e+01 -5.70414137e+00 -2.98238198e+01 | 1.25828857e+01 -5.70414137e+00 -2.98238198e+01 17 -1.45186253e+01 -3.27797345e+01 2.10330956e+01 | -1.45186253e+01 -3.27797345e+01 2.10330956e+01 18 -6.55530962e-01 2.47190808e+01 -1.42434817e+01 | -6.55530962e-01 2.47190808e+01 -1.42434817e+01 19 2.59127061e+00 1.37647951e+01 2.30342058e+01 | 2.59127061e+00 1.37647951e+01 2.30342058e+01 20 1.25828857e+01 -5.70414137e+00 -2.98238198e+01 | 1.25828857e+01 -5.70414137e+00 -2.98238198e+01 21 -1.45186253e+01 -3.27797345e+01 2.10330956e+01 | -1.45186253e+01 -3.27797345e+01 2.10330956e+01 22 -6.55530962e-01 2.47190808e+01 -1.42434817e+01 | -6.55530962e-01 2.47190808e+01 -1.42434817e+01 23 2.59127061e+00 1.37647951e+01 2.30342058e+01 | 2.59127061e+00 1.37647951e+01 2.30342058e+01 24 1.25828857e+01 -5.70414137e+00 -2.98238198e+01 | 1.25828857e+01 -5.70414137e+00 -2.98238198e+01 25 -1.45186253e+01 -3.27797345e+01 2.10330956e+01 | -1.45186253e+01 -3.27797345e+01 2.10330956e+01 26 -6.55530962e-01 2.47190808e+01 -1.42434817e+01 | -6.55530962e-01 2.47190808e+01 -1.42434817e+01 27 2.59127061e+00 1.37647951e+01 2.30342058e+01 | 2.59127061e+00 1.37647951e+01 2.30342058e+01 28 1.25828857e+01 -5.70414137e+00 -2.98238198e+01 | 1.25828857e+01 -5.70414137e+00 -2.98238198e+01 29 -1.45186253e+01 -3.27797345e+01 2.10330956e+01 | -1.45186253e+01 -3.27797345e+01 2.10330956e+01 30 -6.55530962e-01 2.47190808e+01 -1.42434817e+01 | -6.55530962e-01 2.47190808e+01 -1.42434817e+01 31 2.59127061e+00 1.37647951e+01 2.30342058e+01 | 2.59127061e+00 1.37647951e+01 2.30342058e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = TTF (Configuration in file "config-CFe-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)) = -55.285993839404405 2^p V(r_1,...,r_N) = -55.2859938394044 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 7.01621402e+00 -1.02411997e+01 -1.32294945e+01 | 7.01621402e+00 -1.02411997e+01 -1.32294945e+01 1 -6.43199783e+00 -7.01153319e+00 -1.43055874e+01 | -6.43199783e+00 -7.01153319e+00 -1.43055874e+01 2 -4.69173288e+00 9.70895959e+00 1.36849545e+01 | -4.69173288e+00 9.70895959e+00 1.36849545e+01 3 4.10751668e+00 7.54377329e+00 1.38501274e+01 | 4.10751668e+00 7.54377329e+00 1.38501274e+01 4 7.01621402e+00 -1.02411997e+01 -1.32294945e+01 | 7.01621402e+00 -1.02411997e+01 -1.32294945e+01 5 -6.43199783e+00 -7.01153319e+00 -1.43055874e+01 | -6.43199783e+00 -7.01153319e+00 -1.43055874e+01 6 -4.69173288e+00 9.70895959e+00 1.36849545e+01 | -4.69173288e+00 9.70895959e+00 1.36849545e+01 7 4.10751668e+00 7.54377329e+00 1.38501274e+01 | 4.10751668e+00 7.54377329e+00 1.38501274e+01 8 7.01621402e+00 -1.02411997e+01 -1.32294945e+01 | 7.01621402e+00 -1.02411997e+01 -1.32294945e+01 9 -6.43199783e+00 -7.01153319e+00 -1.43055874e+01 | -6.43199783e+00 -7.01153319e+00 -1.43055874e+01 10 -4.69173288e+00 9.70895959e+00 1.36849545e+01 | -4.69173288e+00 9.70895959e+00 1.36849545e+01 11 4.10751668e+00 7.54377329e+00 1.38501274e+01 | 4.10751668e+00 7.54377329e+00 1.38501274e+01 12 7.01621402e+00 -1.02411997e+01 -1.32294945e+01 | 7.01621402e+00 -1.02411997e+01 -1.32294945e+01 13 -6.43199783e+00 -7.01153319e+00 -1.43055874e+01 | -6.43199783e+00 -7.01153319e+00 -1.43055874e+01 14 -4.69173288e+00 9.70895959e+00 1.36849545e+01 | -4.69173288e+00 9.70895959e+00 1.36849545e+01 15 4.10751668e+00 7.54377329e+00 1.38501274e+01 | 4.10751668e+00 7.54377329e+00 1.38501274e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = TFT (Configuration in file "config-CFe-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)) = -53.545273640736696 2^p V(r_1,...,r_N) = -53.54527364073672 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.96977509e+00 -5.20238498e+00 -3.93626960e-01 | -5.96977509e+00 -5.20238498e+00 -3.93626960e-01 1 4.62105899e+00 2.81339174e+01 -8.59627080e+00 | 4.62105899e+00 2.81339174e+01 -8.59627080e+00 2 1.49791739e+00 -2.22504540e+01 8.47322018e+00 | 1.49791739e+00 -2.22504540e+01 8.47322018e+00 3 -1.49201297e-01 -6.81078374e-01 5.16677574e-01 | -1.49201297e-01 -6.81078374e-01 5.16677574e-01 4 -5.96977509e+00 -5.20238498e+00 -3.93626960e-01 | -5.96977509e+00 -5.20238498e+00 -3.93626960e-01 5 4.62105899e+00 2.81339174e+01 -8.59627080e+00 | 4.62105899e+00 2.81339174e+01 -8.59627080e+00 6 1.49791739e+00 -2.22504540e+01 8.47322018e+00 | 1.49791739e+00 -2.22504540e+01 8.47322018e+00 7 -1.49201297e-01 -6.81078374e-01 5.16677574e-01 | -1.49201297e-01 -6.81078374e-01 5.16677574e-01 8 -5.96977509e+00 -5.20238498e+00 -3.93626960e-01 | -5.96977509e+00 -5.20238498e+00 -3.93626960e-01 9 4.62105899e+00 2.81339174e+01 -8.59627080e+00 | 4.62105899e+00 2.81339174e+01 -8.59627080e+00 10 1.49791739e+00 -2.22504540e+01 8.47322018e+00 | 1.49791739e+00 -2.22504540e+01 8.47322018e+00 11 -1.49201297e-01 -6.81078374e-01 5.16677574e-01 | -1.49201297e-01 -6.81078374e-01 5.16677574e-01 12 -5.96977509e+00 -5.20238498e+00 -3.93626960e-01 | -5.96977509e+00 -5.20238498e+00 -3.93626960e-01 13 4.62105899e+00 2.81339174e+01 -8.59627080e+00 | 4.62105899e+00 2.81339174e+01 -8.59627080e+00 14 1.49791739e+00 -2.22504540e+01 8.47322018e+00 | 1.49791739e+00 -2.22504540e+01 8.47322018e+00 15 -1.49201297e-01 -6.81078374e-01 5.16677574e-01 | -1.49201297e-01 -6.81078374e-01 5.16677574e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = TFF (Configuration in file "config-CFe-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -30.899879259510513 2^p V(r_1,...,r_N) = -30.899879259510513 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 -2.90631430e+00 -8.59908150e+00 -7.71193444e+00 | -2.90631430e+00 -8.59908150e+00 -7.71193444e+00 1 3.36956678e+00 6.19100307e+00 -4.08656051e+00 | 3.36956678e+00 6.19100307e+00 -4.08656051e+00 2 4.57899290e+00 -5.96856569e+00 4.12643154e+00 | 4.57899290e+00 -5.96856569e+00 4.12643154e+00 3 -5.04224537e+00 8.37664411e+00 7.67206341e+00 | -5.04224537e+00 8.37664411e+00 7.67206341e+00 4 -2.90631430e+00 -8.59908150e+00 -7.71193444e+00 | -2.90631430e+00 -8.59908150e+00 -7.71193444e+00 5 3.36956678e+00 6.19100307e+00 -4.08656051e+00 | 3.36956678e+00 6.19100307e+00 -4.08656051e+00 6 4.57899290e+00 -5.96856569e+00 4.12643154e+00 | 4.57899290e+00 -5.96856569e+00 4.12643154e+00 7 -5.04224537e+00 8.37664411e+00 7.67206341e+00 | -5.04224537e+00 8.37664411e+00 7.67206341e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = FTT (Configuration in file "config-CFe-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)) = -23.21296122015651 2^p V(r_1,...,r_N) = -23.212961220156526 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 -7.28714466e+00 9.03825453e+00 4.69450587e+00 | -7.28714466e+00 9.03825453e+00 4.69450587e+00 1 1.25082071e+01 -6.02801376e+00 1.01504447e+01 | 1.25082071e+01 -6.02801376e+00 1.01504447e+01 2 3.85876399e+01 1.54502159e+01 -1.01046711e+01 | 3.85876399e+01 1.54502159e+01 -1.01046711e+01 3 -4.38087024e+01 -1.84604566e+01 -4.74027951e+00 | -4.38087024e+01 -1.84604566e+01 -4.74027951e+00 4 -7.28714466e+00 9.03825453e+00 4.69450587e+00 | -7.28714466e+00 9.03825453e+00 4.69450587e+00 5 1.25082071e+01 -6.02801376e+00 1.01504447e+01 | 1.25082071e+01 -6.02801376e+00 1.01504447e+01 6 3.85876399e+01 1.54502159e+01 -1.01046711e+01 | 3.85876399e+01 1.54502159e+01 -1.01046711e+01 7 -4.38087024e+01 -1.84604566e+01 -4.74027951e+00 | -4.38087024e+01 -1.84604566e+01 -4.74027951e+00 8 -7.28714466e+00 9.03825453e+00 4.69450587e+00 | -7.28714466e+00 9.03825453e+00 4.69450587e+00 9 1.25082071e+01 -6.02801376e+00 1.01504447e+01 | 1.25082071e+01 -6.02801376e+00 1.01504447e+01 10 3.85876399e+01 1.54502159e+01 -1.01046711e+01 | 3.85876399e+01 1.54502159e+01 -1.01046711e+01 11 -4.38087024e+01 -1.84604566e+01 -4.74027951e+00 | -4.38087024e+01 -1.84604566e+01 -4.74027951e+00 12 -7.28714466e+00 9.03825453e+00 4.69450587e+00 | -7.28714466e+00 9.03825453e+00 4.69450587e+00 13 1.25082071e+01 -6.02801376e+00 1.01504447e+01 | 1.25082071e+01 -6.02801376e+00 1.01504447e+01 14 3.85876399e+01 1.54502159e+01 -1.01046711e+01 | 3.85876399e+01 1.54502159e+01 -1.01046711e+01 15 -4.38087024e+01 -1.84604566e+01 -4.74027951e+00 | -4.38087024e+01 -1.84604566e+01 -4.74027951e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = FTF (Configuration in file "config-CFe-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)) = -25.671191647395666 2^p V(r_1,...,r_N) = -25.67119164739567 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 -1.93952608e+00 3.13989796e+00 -6.48413131e+00 | -1.93952608e+00 3.13989796e+00 -6.48413131e+00 1 -1.90835263e+00 7.12154858e+00 -1.93257260e+01 | -1.90835263e+00 7.12154858e+00 -1.93257260e+01 2 3.52425663e+00 -1.23493565e+01 2.66919953e+01 | 3.52425663e+00 -1.23493565e+01 2.66919953e+01 3 3.23622081e-01 2.08790995e+00 -8.82137942e-01 | 3.23622081e-01 2.08790995e+00 -8.82137942e-01 4 -1.93952608e+00 3.13989796e+00 -6.48413131e+00 | -1.93952608e+00 3.13989796e+00 -6.48413131e+00 5 -1.90835263e+00 7.12154858e+00 -1.93257260e+01 | -1.90835263e+00 7.12154858e+00 -1.93257260e+01 6 3.52425663e+00 -1.23493565e+01 2.66919953e+01 | 3.52425663e+00 -1.23493565e+01 2.66919953e+01 7 3.23622081e-01 2.08790995e+00 -8.82137942e-01 | 3.23622081e-01 2.08790995e+00 -8.82137942e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = FFT (Configuration in file "config-CFe-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)) = -32.59155679026288 2^p V(r_1,...,r_N) = -32.59155679026287 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 -4.08054488e-01 -3.35021920e+00 -4.51468665e+00 | -4.08054488e-01 -3.35021920e+00 -4.51468665e+00 1 -5.21178194e+00 3.74706762e+00 -1.32713780e+00 | -5.21178194e+00 3.74706762e+00 -1.32713780e+00 2 3.03263114e+00 -6.04544337e+00 4.12673580e+00 | 3.03263114e+00 -6.04544337e+00 4.12673580e+00 3 2.58720528e+00 5.64859495e+00 1.71508865e+00 | 2.58720528e+00 5.64859495e+00 1.71508865e+00 4 -4.08054488e-01 -3.35021920e+00 -4.51468665e+00 | -4.08054488e-01 -3.35021920e+00 -4.51468665e+00 5 -5.21178194e+00 3.74706762e+00 -1.32713780e+00 | -5.21178194e+00 3.74706762e+00 -1.32713780e+00 6 3.03263114e+00 -6.04544337e+00 4.12673580e+00 | 3.03263114e+00 -6.04544337e+00 4.12673580e+00 7 2.58720528e+00 5.64859495e+00 1.71508865e+00 | 2.58720528e+00 5.64859495e+00 1.71508865e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.