!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001 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)) = -154.28948518835534 2^p V(r_1,...,r_N) = -154.28948518835537 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)) = -74.21251839247894 2^p V(r_1,...,r_N) = -74.21251839247897 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)) = -56.60280093478695 2^p V(r_1,...,r_N) = -56.60280093478694 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)) = -35.28661330873862 2^p V(r_1,...,r_N) = -35.28661330873861 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)) = -57.83162827580297 2^p V(r_1,...,r_N) = -57.83162827580294 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)) = -26.9700510499724 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)) = -26.995986706972616 2^p V(r_1,...,r_N) = -26.995986706972623 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)) = 168.6807386117361 2^p V(r_1,...,r_N) = 168.68073861173627 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 -7.60589163e+01 -1.08386847e+01 -5.03495686e+01 | -7.60589163e+01 -1.08386847e+01 -5.03495686e+01 1 2.39376070e+01 8.33396288e+00 -1.89502142e+00 | 2.39376070e+01 8.33396288e+00 -1.89502142e+00 2 6.47942661e+01 -1.15312960e+01 6.90873134e+01 | 6.47942661e+01 -1.15312960e+01 6.90873134e+01 3 -1.26729568e+01 1.40360178e+01 -1.68427234e+01 | -1.26729568e+01 1.40360178e+01 -1.68427234e+01 4 -7.60589163e+01 -1.08386847e+01 -5.03495686e+01 | -7.60589163e+01 -1.08386847e+01 -5.03495686e+01 5 2.39376070e+01 8.33396288e+00 -1.89502142e+00 | 2.39376070e+01 8.33396288e+00 -1.89502142e+00 6 6.47942661e+01 -1.15312960e+01 6.90873134e+01 | 6.47942661e+01 -1.15312960e+01 6.90873134e+01 7 -1.26729568e+01 1.40360178e+01 -1.68427234e+01 | -1.26729568e+01 1.40360178e+01 -1.68427234e+01 8 -7.60589163e+01 -1.08386847e+01 -5.03495686e+01 | -7.60589163e+01 -1.08386847e+01 -5.03495686e+01 9 2.39376070e+01 8.33396288e+00 -1.89502142e+00 | 2.39376070e+01 8.33396288e+00 -1.89502142e+00 10 6.47942661e+01 -1.15312960e+01 6.90873134e+01 | 6.47942661e+01 -1.15312960e+01 6.90873134e+01 11 -1.26729568e+01 1.40360178e+01 -1.68427234e+01 | -1.26729568e+01 1.40360178e+01 -1.68427234e+01 12 -7.60589163e+01 -1.08386847e+01 -5.03495686e+01 | -7.60589163e+01 -1.08386847e+01 -5.03495686e+01 13 2.39376070e+01 8.33396288e+00 -1.89502142e+00 | 2.39376070e+01 8.33396288e+00 -1.89502142e+00 14 6.47942661e+01 -1.15312960e+01 6.90873134e+01 | 6.47942661e+01 -1.15312960e+01 6.90873134e+01 15 -1.26729568e+01 1.40360178e+01 -1.68427234e+01 | -1.26729568e+01 1.40360178e+01 -1.68427234e+01 16 -7.60589163e+01 -1.08386847e+01 -5.03495686e+01 | -7.60589163e+01 -1.08386847e+01 -5.03495686e+01 17 2.39376070e+01 8.33396288e+00 -1.89502142e+00 | 2.39376070e+01 8.33396288e+00 -1.89502142e+00 18 6.47942661e+01 -1.15312960e+01 6.90873134e+01 | 6.47942661e+01 -1.15312960e+01 6.90873134e+01 19 -1.26729568e+01 1.40360178e+01 -1.68427234e+01 | -1.26729568e+01 1.40360178e+01 -1.68427234e+01 20 -7.60589163e+01 -1.08386847e+01 -5.03495686e+01 | -7.60589163e+01 -1.08386847e+01 -5.03495686e+01 21 2.39376070e+01 8.33396288e+00 -1.89502142e+00 | 2.39376070e+01 8.33396288e+00 -1.89502142e+00 22 6.47942661e+01 -1.15312960e+01 6.90873134e+01 | 6.47942661e+01 -1.15312960e+01 6.90873134e+01 23 -1.26729568e+01 1.40360178e+01 -1.68427234e+01 | -1.26729568e+01 1.40360178e+01 -1.68427234e+01 24 -7.60589163e+01 -1.08386847e+01 -5.03495686e+01 | -7.60589163e+01 -1.08386847e+01 -5.03495686e+01 25 2.39376070e+01 8.33396288e+00 -1.89502142e+00 | 2.39376070e+01 8.33396288e+00 -1.89502142e+00 26 6.47942661e+01 -1.15312960e+01 6.90873134e+01 | 6.47942661e+01 -1.15312960e+01 6.90873134e+01 27 -1.26729568e+01 1.40360178e+01 -1.68427234e+01 | -1.26729568e+01 1.40360178e+01 -1.68427234e+01 28 -7.60589163e+01 -1.08386847e+01 -5.03495686e+01 | -7.60589163e+01 -1.08386847e+01 -5.03495686e+01 29 2.39376070e+01 8.33396288e+00 -1.89502142e+00 | 2.39376070e+01 8.33396288e+00 -1.89502142e+00 30 6.47942661e+01 -1.15312960e+01 6.90873134e+01 | 6.47942661e+01 -1.15312960e+01 6.90873134e+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)) = 161.18117772233586 2^p V(r_1,...,r_N) = 161.18117772233597 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 7.62090181e+00 -5.54245992e+01 -6.20309423e+01 | 7.62090181e+00 -5.54245992e+01 -6.20309423e+01 1 -3.09139514e+01 6.91458903e+01 -8.63087213e+01 | -3.09139514e+01 6.91458903e+01 -8.63087213e+01 2 2.53460989e+01 -7.37564718e+01 7.34503296e+01 | 2.53460989e+01 -7.37564718e+01 7.34503296e+01 3 -2.05304933e+00 6.00351807e+01 7.48893340e+01 | -2.05304933e+00 6.00351807e+01 7.48893340e+01 4 7.62090181e+00 -5.54245992e+01 -6.20309423e+01 | 7.62090181e+00 -5.54245992e+01 -6.20309423e+01 5 -3.09139514e+01 6.91458903e+01 -8.63087213e+01 | -3.09139514e+01 6.91458903e+01 -8.63087213e+01 6 2.53460989e+01 -7.37564718e+01 7.34503296e+01 | 2.53460989e+01 -7.37564718e+01 7.34503296e+01 7 -2.05304933e+00 6.00351807e+01 7.48893340e+01 | -2.05304933e+00 6.00351807e+01 7.48893340e+01 8 7.62090181e+00 -5.54245992e+01 -6.20309423e+01 | 7.62090181e+00 -5.54245992e+01 -6.20309423e+01 9 -3.09139514e+01 6.91458903e+01 -8.63087213e+01 | -3.09139514e+01 6.91458903e+01 -8.63087213e+01 10 2.53460989e+01 -7.37564718e+01 7.34503296e+01 | 2.53460989e+01 -7.37564718e+01 7.34503296e+01 11 -2.05304933e+00 6.00351807e+01 7.48893340e+01 | -2.05304933e+00 6.00351807e+01 7.48893340e+01 12 7.62090181e+00 -5.54245992e+01 -6.20309423e+01 | 7.62090181e+00 -5.54245992e+01 -6.20309423e+01 13 -3.09139514e+01 6.91458903e+01 -8.63087213e+01 | -3.09139514e+01 6.91458903e+01 -8.63087213e+01 14 2.53460989e+01 -7.37564718e+01 7.34503296e+01 | 2.53460989e+01 -7.37564718e+01 7.34503296e+01 15 -2.05304933e+00 6.00351807e+01 7.48893340e+01 | -2.05304933e+00 6.00351807e+01 7.48893340e+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)) = 293.91071525157037 2^p V(r_1,...,r_N) = 293.91071525157025 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 4.53028155e+01 -1.25598693e+02 -1.36965720e+02 | 4.53028155e+01 -1.25598693e+02 -1.36965720e+02 1 -1.24950718e+01 3.57200084e+01 -6.11823935e+00 | -1.24950718e+01 3.57200084e+01 -6.11823935e+00 2 -1.29978711e+02 -1.19115744e+02 4.05727176e+01 | -1.29978711e+02 -1.19115744e+02 4.05727176e+01 3 9.71709668e+01 2.08994429e+02 1.02511242e+02 | 9.71709668e+01 2.08994429e+02 1.02511242e+02 4 4.53028155e+01 -1.25598693e+02 -1.36965720e+02 | 4.53028155e+01 -1.25598693e+02 -1.36965720e+02 5 -1.24950718e+01 3.57200084e+01 -6.11823935e+00 | -1.24950718e+01 3.57200084e+01 -6.11823935e+00 6 -1.29978711e+02 -1.19115744e+02 4.05727176e+01 | -1.29978711e+02 -1.19115744e+02 4.05727176e+01 7 9.71709668e+01 2.08994429e+02 1.02511242e+02 | 9.71709668e+01 2.08994429e+02 1.02511242e+02 8 4.53028155e+01 -1.25598693e+02 -1.36965720e+02 | 4.53028155e+01 -1.25598693e+02 -1.36965720e+02 9 -1.24950718e+01 3.57200084e+01 -6.11823935e+00 | -1.24950718e+01 3.57200084e+01 -6.11823935e+00 10 -1.29978711e+02 -1.19115744e+02 4.05727176e+01 | -1.29978711e+02 -1.19115744e+02 4.05727176e+01 11 9.71709668e+01 2.08994429e+02 1.02511242e+02 | 9.71709668e+01 2.08994429e+02 1.02511242e+02 12 4.53028155e+01 -1.25598693e+02 -1.36965720e+02 | 4.53028155e+01 -1.25598693e+02 -1.36965720e+02 13 -1.24950718e+01 3.57200084e+01 -6.11823935e+00 | -1.24950718e+01 3.57200084e+01 -6.11823935e+00 14 -1.29978711e+02 -1.19115744e+02 4.05727176e+01 | -1.29978711e+02 -1.19115744e+02 4.05727176e+01 15 9.71709668e+01 2.08994429e+02 1.02511242e+02 | 9.71709668e+01 2.08994429e+02 1.02511242e+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)) = 20.368972759025727 2^p V(r_1,...,r_N) = 20.368972759025684 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 2.11789796e+01 -4.15483248e+01 -1.74839041e+01 | 2.11789796e+01 -4.15483248e+01 -1.74839041e+01 1 -3.55233987e+01 3.33408617e+01 -3.64273057e+01 | -3.55233987e+01 3.33408617e+01 -3.64273057e+01 2 6.32018522e+00 -1.44854368e+01 1.53881957e+01 | 6.32018522e+00 -1.44854368e+01 1.53881957e+01 3 8.02423388e+00 2.26928999e+01 3.85230141e+01 | 8.02423388e+00 2.26928999e+01 3.85230141e+01 4 2.11789796e+01 -4.15483248e+01 -1.74839041e+01 | 2.11789796e+01 -4.15483248e+01 -1.74839041e+01 5 -3.55233987e+01 3.33408617e+01 -3.64273057e+01 | -3.55233987e+01 3.33408617e+01 -3.64273057e+01 6 6.32018522e+00 -1.44854368e+01 1.53881957e+01 | 6.32018522e+00 -1.44854368e+01 1.53881957e+01 7 8.02423388e+00 2.26928999e+01 3.85230141e+01 | 8.02423388e+00 2.26928999e+01 3.85230141e+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)) = 155.11028485881795 2^p V(r_1,...,r_N) = 155.11028485881786 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 -7.43374495e+01 -7.91215624e+00 -6.21175737e+01 | -7.43374495e+01 -7.91215624e+00 -6.21175737e+01 1 4.02913829e+01 -4.68961200e+01 -2.98440565e+01 | 4.02913829e+01 -4.68961200e+01 -2.98440565e+01 2 7.39346760e+01 3.33716072e+01 8.09495096e+01 | 7.39346760e+01 3.33716072e+01 8.09495096e+01 3 -3.98886094e+01 2.14366691e+01 1.10121206e+01 | -3.98886094e+01 2.14366691e+01 1.10121206e+01 4 -7.43374495e+01 -7.91215624e+00 -6.21175737e+01 | -7.43374495e+01 -7.91215624e+00 -6.21175737e+01 5 4.02913829e+01 -4.68961200e+01 -2.98440565e+01 | 4.02913829e+01 -4.68961200e+01 -2.98440565e+01 6 7.39346760e+01 3.33716072e+01 8.09495096e+01 | 7.39346760e+01 3.33716072e+01 8.09495096e+01 7 -3.98886094e+01 2.14366691e+01 1.10121206e+01 | -3.98886094e+01 2.14366691e+01 1.10121206e+01 8 -7.43374495e+01 -7.91215624e+00 -6.21175737e+01 | -7.43374495e+01 -7.91215624e+00 -6.21175737e+01 9 4.02913829e+01 -4.68961200e+01 -2.98440565e+01 | 4.02913829e+01 -4.68961200e+01 -2.98440565e+01 10 7.39346760e+01 3.33716072e+01 8.09495096e+01 | 7.39346760e+01 3.33716072e+01 8.09495096e+01 11 -3.98886094e+01 2.14366691e+01 1.10121206e+01 | -3.98886094e+01 2.14366691e+01 1.10121206e+01 12 -7.43374495e+01 -7.91215624e+00 -6.21175737e+01 | -7.43374495e+01 -7.91215624e+00 -6.21175737e+01 13 4.02913829e+01 -4.68961200e+01 -2.98440565e+01 | 4.02913829e+01 -4.68961200e+01 -2.98440565e+01 14 7.39346760e+01 3.33716072e+01 8.09495096e+01 | 7.39346760e+01 3.33716072e+01 8.09495096e+01 15 -3.98886094e+01 2.14366691e+01 1.10121206e+01 | -3.98886094e+01 2.14366691e+01 1.10121206e+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)) = 26.186513899148004 2^p V(r_1,...,r_N) = 26.186513899148 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 -2.45573097e+01 -4.91978386e+01 -5.00382367e+01 | -2.45573097e+01 -4.91978386e+01 -5.00382367e+01 1 4.48504691e+01 1.69097404e+01 -1.45578597e+01 | 4.48504691e+01 1.69097404e+01 -1.45578597e+01 2 2.26706499e+01 6.09865202e+00 2.10664210e+01 | 2.26706499e+01 6.09865202e+00 2.10664210e+01 3 -4.29638093e+01 2.61894461e+01 4.35296753e+01 | -4.29638093e+01 2.61894461e+01 4.35296753e+01 4 -2.45573097e+01 -4.91978386e+01 -5.00382367e+01 | -2.45573097e+01 -4.91978386e+01 -5.00382367e+01 5 4.48504691e+01 1.69097404e+01 -1.45578597e+01 | 4.48504691e+01 1.69097404e+01 -1.45578597e+01 6 2.26706499e+01 6.09865202e+00 2.10664210e+01 | 2.26706499e+01 6.09865202e+00 2.10664210e+01 7 -4.29638093e+01 2.61894461e+01 4.35296753e+01 | -4.29638093e+01 2.61894461e+01 4.35296753e+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)) = 30.48240460206628 2^p V(r_1,...,r_N) = 30.48240460206628 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 -2.74667019e+01 -4.46608859e+01 -2.39923998e+01 | -2.74667019e+01 -4.46608859e+01 -2.39923998e+01 1 1.29590026e+01 1.94742579e+01 -5.16734935e+00 | 1.29590026e+01 1.94742579e+01 -5.16734935e+00 2 6.29782004e+01 -3.04696769e+01 2.05939528e+01 | 6.29782004e+01 -3.04696769e+01 2.05939528e+01 3 -4.84705012e+01 5.56563049e+01 8.56579640e+00 | -4.84705012e+01 5.56563049e+01 8.56579640e+00 4 -2.74667019e+01 -4.46608859e+01 -2.39923998e+01 | -2.74667019e+01 -4.46608859e+01 -2.39923998e+01 5 1.29590026e+01 1.94742579e+01 -5.16734935e+00 | 1.29590026e+01 1.94742579e+01 -5.16734935e+00 6 6.29782004e+01 -3.04696769e+01 2.05939528e+01 | 6.29782004e+01 -3.04696769e+01 2.05939528e+01 7 -4.84705012e+01 5.56563049e+01 8.56579640e+00 | -4.84705012e+01 5.56563049e+01 8.56579640e+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)) = -53.396152217968364 2^p V(r_1,...,r_N) = -53.39615221796816 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 -5.70414144e+00 -2.98238199e+01 | 1.25828857e+01 -5.70414144e+00 -2.98238199e+01 1 -1.45186255e+01 -3.27797352e+01 2.10330963e+01 | -1.45186255e+01 -3.27797352e+01 2.10330963e+01 2 -6.55530782e-01 2.47190815e+01 -1.42434824e+01 | -6.55530782e-01 2.47190815e+01 -1.42434824e+01 3 2.59127061e+00 1.37647951e+01 2.30342059e+01 | 2.59127061e+00 1.37647951e+01 2.30342059e+01 4 1.25828857e+01 -5.70414144e+00 -2.98238199e+01 | 1.25828857e+01 -5.70414144e+00 -2.98238199e+01 5 -1.45186255e+01 -3.27797352e+01 2.10330963e+01 | -1.45186255e+01 -3.27797352e+01 2.10330963e+01 6 -6.55530782e-01 2.47190815e+01 -1.42434824e+01 | -6.55530782e-01 2.47190815e+01 -1.42434824e+01 7 2.59127061e+00 1.37647951e+01 2.30342059e+01 | 2.59127061e+00 1.37647951e+01 2.30342059e+01 8 1.25828857e+01 -5.70414144e+00 -2.98238199e+01 | 1.25828857e+01 -5.70414144e+00 -2.98238199e+01 9 -1.45186255e+01 -3.27797352e+01 2.10330963e+01 | -1.45186255e+01 -3.27797352e+01 2.10330963e+01 10 -6.55530782e-01 2.47190815e+01 -1.42434824e+01 | -6.55530782e-01 2.47190815e+01 -1.42434824e+01 11 2.59127061e+00 1.37647951e+01 2.30342059e+01 | 2.59127061e+00 1.37647951e+01 2.30342059e+01 12 1.25828857e+01 -5.70414144e+00 -2.98238199e+01 | 1.25828857e+01 -5.70414144e+00 -2.98238199e+01 13 -1.45186255e+01 -3.27797352e+01 2.10330963e+01 | -1.45186255e+01 -3.27797352e+01 2.10330963e+01 14 -6.55530782e-01 2.47190815e+01 -1.42434824e+01 | -6.55530782e-01 2.47190815e+01 -1.42434824e+01 15 2.59127061e+00 1.37647951e+01 2.30342059e+01 | 2.59127061e+00 1.37647951e+01 2.30342059e+01 16 1.25828857e+01 -5.70414144e+00 -2.98238199e+01 | 1.25828857e+01 -5.70414144e+00 -2.98238199e+01 17 -1.45186255e+01 -3.27797352e+01 2.10330963e+01 | -1.45186255e+01 -3.27797352e+01 2.10330963e+01 18 -6.55530782e-01 2.47190815e+01 -1.42434824e+01 | -6.55530782e-01 2.47190815e+01 -1.42434824e+01 19 2.59127061e+00 1.37647951e+01 2.30342059e+01 | 2.59127061e+00 1.37647951e+01 2.30342059e+01 20 1.25828857e+01 -5.70414144e+00 -2.98238199e+01 | 1.25828857e+01 -5.70414144e+00 -2.98238199e+01 21 -1.45186255e+01 -3.27797352e+01 2.10330963e+01 | -1.45186255e+01 -3.27797352e+01 2.10330963e+01 22 -6.55530782e-01 2.47190815e+01 -1.42434824e+01 | -6.55530782e-01 2.47190815e+01 -1.42434824e+01 23 2.59127061e+00 1.37647951e+01 2.30342059e+01 | 2.59127061e+00 1.37647951e+01 2.30342059e+01 24 1.25828857e+01 -5.70414144e+00 -2.98238199e+01 | 1.25828857e+01 -5.70414144e+00 -2.98238199e+01 25 -1.45186255e+01 -3.27797352e+01 2.10330963e+01 | -1.45186255e+01 -3.27797352e+01 2.10330963e+01 26 -6.55530782e-01 2.47190815e+01 -1.42434824e+01 | -6.55530782e-01 2.47190815e+01 -1.42434824e+01 27 2.59127061e+00 1.37647951e+01 2.30342059e+01 | 2.59127061e+00 1.37647951e+01 2.30342059e+01 28 1.25828857e+01 -5.70414144e+00 -2.98238199e+01 | 1.25828857e+01 -5.70414144e+00 -2.98238199e+01 29 -1.45186255e+01 -3.27797352e+01 2.10330963e+01 | -1.45186255e+01 -3.27797352e+01 2.10330963e+01 30 -6.55530782e-01 2.47190815e+01 -1.42434824e+01 | -6.55530782e-01 2.47190815e+01 -1.42434824e+01 31 2.59127061e+00 1.37647951e+01 2.30342059e+01 | 2.59127061e+00 1.37647951e+01 2.30342059e+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)) = -55.28599383940398 2^p V(r_1,...,r_N) = -55.28599383940401 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)) = -53.54527345233931 2^p V(r_1,...,r_N) = -53.54527345233931 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 4.62105878e+00 2.81339186e+01 -8.59627228e+00 | 4.62105878e+00 2.81339186e+01 -8.59627228e+00 2 1.49791760e+00 -2.22504553e+01 8.47322166e+00 | 1.49791760e+00 -2.22504553e+01 8.47322166e+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 4.62105878e+00 2.81339186e+01 -8.59627228e+00 | 4.62105878e+00 2.81339186e+01 -8.59627228e+00 6 1.49791760e+00 -2.22504553e+01 8.47322166e+00 | 1.49791760e+00 -2.22504553e+01 8.47322166e+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 4.62105878e+00 2.81339186e+01 -8.59627228e+00 | 4.62105878e+00 2.81339186e+01 -8.59627228e+00 10 1.49791760e+00 -2.22504553e+01 8.47322166e+00 | 1.49791760e+00 -2.22504553e+01 8.47322166e+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 4.62105878e+00 2.81339186e+01 -8.59627228e+00 | 4.62105878e+00 2.81339186e+01 -8.59627228e+00 14 1.49791760e+00 -2.22504553e+01 8.47322166e+00 | 1.49791760e+00 -2.22504553e+01 8.47322166e+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)) = -30.899879259510517 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)) = -23.21295659810609 2^p V(r_1,...,r_N) = -23.212956598106054 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 3.85876545e+01 1.54502341e+01 -1.01046739e+01 | 3.85876545e+01 1.54502341e+01 -1.01046739e+01 3 -4.38087170e+01 -1.84604748e+01 -4.74027666e+00 | -4.38087170e+01 -1.84604748e+01 -4.74027666e+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 3.85876545e+01 1.54502341e+01 -1.01046739e+01 | 3.85876545e+01 1.54502341e+01 -1.01046739e+01 7 -4.38087170e+01 -1.84604748e+01 -4.74027666e+00 | -4.38087170e+01 -1.84604748e+01 -4.74027666e+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 3.85876545e+01 1.54502341e+01 -1.01046739e+01 | 3.85876545e+01 1.54502341e+01 -1.01046739e+01 11 -4.38087170e+01 -1.84604748e+01 -4.74027666e+00 | -4.38087170e+01 -1.84604748e+01 -4.74027666e+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 3.85876545e+01 1.54502341e+01 -1.01046739e+01 | 3.85876545e+01 1.54502341e+01 -1.01046739e+01 15 -4.38087170e+01 -1.84604748e+01 -4.74027666e+00 | -4.38087170e+01 -1.84604748e+01 -4.74027666e+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)) = -25.671191617350967 2^p V(r_1,...,r_N) = -25.671191617350956 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 -1.90835256e+00 7.12154917e+00 -1.93257265e+01 | -1.90835256e+00 7.12154917e+00 -1.93257265e+01 2 3.52425656e+00 -1.23493571e+01 2.66919958e+01 | 3.52425656e+00 -1.23493571e+01 2.66919958e+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 -1.90835256e+00 7.12154917e+00 -1.93257265e+01 | -1.90835256e+00 7.12154917e+00 -1.93257265e+01 6 3.52425656e+00 -1.23493571e+01 2.66919958e+01 | 3.52425656e+00 -1.23493571e+01 2.66919958e+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)) = -32.591556790262864 2^p V(r_1,...,r_N) = -32.59155679026288 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.