!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Tersoff_LAMMPS_Erhart_Albe_CSi__MO_903987585848_002 Supported species : C Si 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)) = 644.346615984 2^p V(r_1,...,r_N) = 644.346615984 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.31252115e+01 -1.93358484e+02 -1.85624815e+02 | -6.31252115e+01 -1.93358484e+02 -1.85624815e+02 1 6.33784569e+01 2.04996632e+01 -4.94706374e+01 | 6.33784569e+01 2.04996632e+01 -4.94706374e+01 2 5.98822274e+01 -6.07505435e+01 9.28640135e+01 | 5.98822274e+01 -6.07505435e+01 9.28640135e+01 3 -6.01354727e+01 2.33609365e+02 1.42231438e+02 | -6.01354727e+01 2.33609365e+02 1.42231438e+02 4 -6.31252115e+01 -1.93358484e+02 -1.85624815e+02 | -6.31252115e+01 -1.93358484e+02 -1.85624815e+02 5 6.33784569e+01 2.04996632e+01 -4.94706374e+01 | 6.33784569e+01 2.04996632e+01 -4.94706374e+01 6 5.98822274e+01 -6.07505435e+01 9.28640135e+01 | 5.98822274e+01 -6.07505435e+01 9.28640135e+01 7 -6.01354727e+01 2.33609365e+02 1.42231438e+02 | -6.01354727e+01 2.33609365e+02 1.42231438e+02 8 -6.31252115e+01 -1.93358484e+02 -1.85624815e+02 | -6.31252115e+01 -1.93358484e+02 -1.85624815e+02 9 6.33784569e+01 2.04996632e+01 -4.94706374e+01 | 6.33784569e+01 2.04996632e+01 -4.94706374e+01 10 5.98822274e+01 -6.07505435e+01 9.28640135e+01 | 5.98822274e+01 -6.07505435e+01 9.28640135e+01 11 -6.01354727e+01 2.33609365e+02 1.42231438e+02 | -6.01354727e+01 2.33609365e+02 1.42231438e+02 12 -6.31252115e+01 -1.93358484e+02 -1.85624815e+02 | -6.31252115e+01 -1.93358484e+02 -1.85624815e+02 13 6.33784569e+01 2.04996632e+01 -4.94706374e+01 | 6.33784569e+01 2.04996632e+01 -4.94706374e+01 14 5.98822274e+01 -6.07505435e+01 9.28640135e+01 | 5.98822274e+01 -6.07505435e+01 9.28640135e+01 15 -6.01354727e+01 2.33609365e+02 1.42231438e+02 | -6.01354727e+01 2.33609365e+02 1.42231438e+02 16 -6.31252115e+01 -1.93358484e+02 -1.85624815e+02 | -6.31252115e+01 -1.93358484e+02 -1.85624815e+02 17 6.33784569e+01 2.04996632e+01 -4.94706374e+01 | 6.33784569e+01 2.04996632e+01 -4.94706374e+01 18 5.98822274e+01 -6.07505435e+01 9.28640135e+01 | 5.98822274e+01 -6.07505435e+01 9.28640135e+01 19 -6.01354727e+01 2.33609365e+02 1.42231438e+02 | -6.01354727e+01 2.33609365e+02 1.42231438e+02 20 -6.31252115e+01 -1.93358484e+02 -1.85624815e+02 | -6.31252115e+01 -1.93358484e+02 -1.85624815e+02 21 6.33784569e+01 2.04996632e+01 -4.94706374e+01 | 6.33784569e+01 2.04996632e+01 -4.94706374e+01 22 5.98822274e+01 -6.07505435e+01 9.28640135e+01 | 5.98822274e+01 -6.07505435e+01 9.28640135e+01 23 -6.01354727e+01 2.33609365e+02 1.42231438e+02 | -6.01354727e+01 2.33609365e+02 1.42231438e+02 24 -6.31252115e+01 -1.93358484e+02 -1.85624815e+02 | -6.31252115e+01 -1.93358484e+02 -1.85624815e+02 25 6.33784569e+01 2.04996632e+01 -4.94706374e+01 | 6.33784569e+01 2.04996632e+01 -4.94706374e+01 26 5.98822274e+01 -6.07505435e+01 9.28640135e+01 | 5.98822274e+01 -6.07505435e+01 9.28640135e+01 27 -6.01354727e+01 2.33609365e+02 1.42231438e+02 | -6.01354727e+01 2.33609365e+02 1.42231438e+02 28 -6.31252115e+01 -1.93358484e+02 -1.85624815e+02 | -6.31252115e+01 -1.93358484e+02 -1.85624815e+02 29 6.33784569e+01 2.04996632e+01 -4.94706374e+01 | 6.33784569e+01 2.04996632e+01 -4.94706374e+01 30 5.98822274e+01 -6.07505435e+01 9.28640135e+01 | 5.98822274e+01 -6.07505435e+01 9.28640135e+01 31 -6.01354727e+01 2.33609365e+02 1.42231438e+02 | -6.01354727e+01 2.33609365e+02 1.42231438e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = -26.6795276756 2^p V(r_1,...,r_N) = -26.6795276756 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.74671458e+00 8.65368815e-01 5.92946794e+00 | -6.74671458e+00 8.65368815e-01 5.92946794e+00 1 -6.63452900e+00 -2.48890664e+00 9.21051491e+00 | -6.63452900e+00 -2.48890664e+00 9.21051491e+00 2 1.24900059e+01 4.35998854e+00 -9.81373256e+00 | 1.24900059e+01 4.35998854e+00 -9.81373256e+00 3 8.91237708e-01 -2.73645071e+00 -5.32625029e+00 | 8.91237708e-01 -2.73645071e+00 -5.32625029e+00 4 -6.74671458e+00 8.65368815e-01 5.92946794e+00 | -6.74671458e+00 8.65368815e-01 5.92946794e+00 5 -6.63452900e+00 -2.48890664e+00 9.21051491e+00 | -6.63452900e+00 -2.48890664e+00 9.21051491e+00 6 1.24900059e+01 4.35998854e+00 -9.81373256e+00 | 1.24900059e+01 4.35998854e+00 -9.81373256e+00 7 8.91237708e-01 -2.73645071e+00 -5.32625029e+00 | 8.91237708e-01 -2.73645071e+00 -5.32625029e+00 8 -6.74671458e+00 8.65368815e-01 5.92946794e+00 | -6.74671458e+00 8.65368815e-01 5.92946794e+00 9 -6.63452900e+00 -2.48890664e+00 9.21051491e+00 | -6.63452900e+00 -2.48890664e+00 9.21051491e+00 10 1.24900059e+01 4.35998854e+00 -9.81373256e+00 | 1.24900059e+01 4.35998854e+00 -9.81373256e+00 11 8.91237708e-01 -2.73645071e+00 -5.32625029e+00 | 8.91237708e-01 -2.73645071e+00 -5.32625029e+00 12 -6.74671458e+00 8.65368815e-01 5.92946794e+00 | -6.74671458e+00 8.65368815e-01 5.92946794e+00 13 -6.63452900e+00 -2.48890664e+00 9.21051491e+00 | -6.63452900e+00 -2.48890664e+00 9.21051491e+00 14 1.24900059e+01 4.35998854e+00 -9.81373256e+00 | 1.24900059e+01 4.35998854e+00 -9.81373256e+00 15 8.91237708e-01 -2.73645071e+00 -5.32625029e+00 | 8.91237708e-01 -2.73645071e+00 -5.32625029e+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)) = -37.0384918048 2^p V(r_1,...,r_N) = -37.0384918048 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 -3.77455716e+00 -1.97166463e+00 6.37294757e+00 | -3.77455716e+00 -1.97166463e+00 6.37294757e+00 1 8.16293618e+00 7.74863349e+00 -1.51778439e+01 | 8.16293618e+00 7.74863349e+00 -1.51778439e+01 2 2.87088252e+00 -4.20593190e+00 -1.68392159e+00 | 2.87088252e+00 -4.20593190e+00 -1.68392159e+00 3 -7.25926154e+00 -1.57103696e+00 1.04888179e+01 | -7.25926154e+00 -1.57103696e+00 1.04888179e+01 4 -3.77455716e+00 -1.97166463e+00 6.37294757e+00 | -3.77455716e+00 -1.97166463e+00 6.37294757e+00 5 8.16293618e+00 7.74863349e+00 -1.51778439e+01 | 8.16293618e+00 7.74863349e+00 -1.51778439e+01 6 2.87088252e+00 -4.20593190e+00 -1.68392159e+00 | 2.87088252e+00 -4.20593190e+00 -1.68392159e+00 7 -7.25926154e+00 -1.57103696e+00 1.04888179e+01 | -7.25926154e+00 -1.57103696e+00 1.04888179e+01 8 -3.77455716e+00 -1.97166463e+00 6.37294757e+00 | -3.77455716e+00 -1.97166463e+00 6.37294757e+00 9 8.16293618e+00 7.74863349e+00 -1.51778439e+01 | 8.16293618e+00 7.74863349e+00 -1.51778439e+01 10 2.87088252e+00 -4.20593190e+00 -1.68392159e+00 | 2.87088252e+00 -4.20593190e+00 -1.68392159e+00 11 -7.25926154e+00 -1.57103696e+00 1.04888179e+01 | -7.25926154e+00 -1.57103696e+00 1.04888179e+01 12 -3.77455716e+00 -1.97166463e+00 6.37294757e+00 | -3.77455716e+00 -1.97166463e+00 6.37294757e+00 13 8.16293618e+00 7.74863349e+00 -1.51778439e+01 | 8.16293618e+00 7.74863349e+00 -1.51778439e+01 14 2.87088252e+00 -4.20593190e+00 -1.68392159e+00 | 2.87088252e+00 -4.20593190e+00 -1.68392159e+00 15 -7.25926154e+00 -1.57103696e+00 1.04888179e+01 | -7.25926154e+00 -1.57103696e+00 1.04888179e+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)) = -11.6066638419 2^p V(r_1,...,r_N) = -11.6066638419 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 5.03078216e+00 3.41698789e+00 -3.64228125e-01 | 5.03078216e+00 3.41698789e+00 -3.64228125e-01 1 -6.66875499e+00 -3.03644099e+00 1.68466905e+00 | -6.66875499e+00 -3.03644099e+00 1.68466905e+00 2 -4.71169906e+00 1.41599821e+00 7.76986356e-01 | -4.71169906e+00 1.41599821e+00 7.76986356e-01 3 6.34967189e+00 -1.79654512e+00 -2.09742729e+00 | 6.34967189e+00 -1.79654512e+00 -2.09742729e+00 4 5.03078216e+00 3.41698789e+00 -3.64228125e-01 | 5.03078216e+00 3.41698789e+00 -3.64228125e-01 5 -6.66875499e+00 -3.03644099e+00 1.68466905e+00 | -6.66875499e+00 -3.03644099e+00 1.68466905e+00 6 -4.71169906e+00 1.41599821e+00 7.76986356e-01 | -4.71169906e+00 1.41599821e+00 7.76986356e-01 7 6.34967189e+00 -1.79654512e+00 -2.09742729e+00 | 6.34967189e+00 -1.79654512e+00 -2.09742729e+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)) = -31.0993034181 2^p V(r_1,...,r_N) = -31.0993034181 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 -5.97211605e+00 -2.33733279e+00 5.94054753e+00 | -5.97211605e+00 -2.33733279e+00 5.94054753e+00 1 -1.30295223e+00 8.43000846e-01 7.69493438e-01 | -1.30295223e+00 8.43000846e-01 7.69493438e-01 2 4.00397846e+00 4.55248039e+00 -3.91690850e+00 | 4.00397846e+00 4.55248039e+00 -3.91690850e+00 3 3.27108981e+00 -3.05814844e+00 -2.79313247e+00 | 3.27108981e+00 -3.05814844e+00 -2.79313247e+00 4 -5.97211605e+00 -2.33733279e+00 5.94054753e+00 | -5.97211605e+00 -2.33733279e+00 5.94054753e+00 5 -1.30295223e+00 8.43000846e-01 7.69493438e-01 | -1.30295223e+00 8.43000846e-01 7.69493438e-01 6 4.00397846e+00 4.55248039e+00 -3.91690850e+00 | 4.00397846e+00 4.55248039e+00 -3.91690850e+00 7 3.27108981e+00 -3.05814844e+00 -2.79313247e+00 | 3.27108981e+00 -3.05814844e+00 -2.79313247e+00 8 -5.97211605e+00 -2.33733279e+00 5.94054753e+00 | -5.97211605e+00 -2.33733279e+00 5.94054753e+00 9 -1.30295223e+00 8.43000846e-01 7.69493438e-01 | -1.30295223e+00 8.43000846e-01 7.69493438e-01 10 4.00397846e+00 4.55248039e+00 -3.91690850e+00 | 4.00397846e+00 4.55248039e+00 -3.91690850e+00 11 3.27108981e+00 -3.05814844e+00 -2.79313247e+00 | 3.27108981e+00 -3.05814844e+00 -2.79313247e+00 12 -5.97211605e+00 -2.33733279e+00 5.94054753e+00 | -5.97211605e+00 -2.33733279e+00 5.94054753e+00 13 -1.30295223e+00 8.43000846e-01 7.69493438e-01 | -1.30295223e+00 8.43000846e-01 7.69493438e-01 14 4.00397846e+00 4.55248039e+00 -3.91690850e+00 | 4.00397846e+00 4.55248039e+00 -3.91690850e+00 15 3.27108981e+00 -3.05814844e+00 -2.79313247e+00 | 3.27108981e+00 -3.05814844e+00 -2.79313247e+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)) = -12.245686827 2^p V(r_1,...,r_N) = -12.245686827 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 -5.10741537e+00 6.07514245e+00 1.07916585e+00 | -5.10741537e+00 6.07514245e+00 1.07916585e+00 1 3.38949594e+00 -1.87595764e+00 3.44154326e-01 | 3.38949594e+00 -1.87595764e+00 3.44154326e-01 2 6.75865895e-01 -2.44467277e+00 1.15757442e+00 | 6.75865895e-01 -2.44467277e+00 1.15757442e+00 3 1.04205354e+00 -1.75451203e+00 -2.58089460e+00 | 1.04205354e+00 -1.75451203e+00 -2.58089460e+00 4 -5.10741537e+00 6.07514245e+00 1.07916585e+00 | -5.10741537e+00 6.07514245e+00 1.07916585e+00 5 3.38949594e+00 -1.87595764e+00 3.44154326e-01 | 3.38949594e+00 -1.87595764e+00 3.44154326e-01 6 6.75865895e-01 -2.44467277e+00 1.15757442e+00 | 6.75865895e-01 -2.44467277e+00 1.15757442e+00 7 1.04205354e+00 -1.75451203e+00 -2.58089460e+00 | 1.04205354e+00 -1.75451203e+00 -2.58089460e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -13.324089921 2^p V(r_1,...,r_N) = -13.324089921 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 4.19271169e-01 8.95232888e-02 5.95214725e+00 | 4.19271169e-01 8.95232888e-02 5.95214725e+00 1 3.23914494e+00 -6.23491201e-01 2.43393026e+00 | 3.23914494e+00 -6.23491201e-01 2.43393026e+00 2 -3.37948776e-01 7.68923963e-01 -7.14804421e+00 | -3.37948776e-01 7.68923963e-01 -7.14804421e+00 3 -3.32046733e+00 -2.34956051e-01 -1.23803330e+00 | -3.32046733e+00 -2.34956051e-01 -1.23803330e+00 4 4.19271169e-01 8.95232888e-02 5.95214725e+00 | 4.19271169e-01 8.95232888e-02 5.95214725e+00 5 3.23914494e+00 -6.23491201e-01 2.43393026e+00 | 3.23914494e+00 -6.23491201e-01 2.43393026e+00 6 -3.37948776e-01 7.68923963e-01 -7.14804421e+00 | -3.37948776e-01 7.68923963e-01 -7.14804421e+00 7 -3.32046733e+00 -2.34956051e-01 -1.23803330e+00 | -3.32046733e+00 -2.34956051e-01 -1.23803330e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TTT (Configuration in file "config-Si-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)) = 4856.24225756 2^p V(r_1,...,r_N) = 4856.24225756 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 -3.12389433e+02 -1.83468201e+02 -1.79425792e+02 | -3.12389433e+02 -1.83468201e+02 -1.79425792e+02 1 4.30485180e+02 6.51572013e+02 -9.61410154e+02 | 4.30485180e+02 6.51572013e+02 -9.61410154e+02 2 7.43242043e+01 -6.41942695e+02 9.29175497e+02 | 7.43242043e+01 -6.41942695e+02 9.29175497e+02 3 -1.92419951e+02 1.73838884e+02 2.11660449e+02 | -1.92419951e+02 1.73838884e+02 2.11660449e+02 4 -3.12389433e+02 -1.83468201e+02 -1.79425792e+02 | -3.12389433e+02 -1.83468201e+02 -1.79425792e+02 5 4.30485180e+02 6.51572013e+02 -9.61410154e+02 | 4.30485180e+02 6.51572013e+02 -9.61410154e+02 6 7.43242043e+01 -6.41942695e+02 9.29175497e+02 | 7.43242043e+01 -6.41942695e+02 9.29175497e+02 7 -1.92419951e+02 1.73838884e+02 2.11660449e+02 | -1.92419951e+02 1.73838884e+02 2.11660449e+02 8 -3.12389433e+02 -1.83468201e+02 -1.79425792e+02 | -3.12389433e+02 -1.83468201e+02 -1.79425792e+02 9 4.30485180e+02 6.51572013e+02 -9.61410154e+02 | 4.30485180e+02 6.51572013e+02 -9.61410154e+02 10 7.43242043e+01 -6.41942695e+02 9.29175497e+02 | 7.43242043e+01 -6.41942695e+02 9.29175497e+02 11 -1.92419951e+02 1.73838884e+02 2.11660449e+02 | -1.92419951e+02 1.73838884e+02 2.11660449e+02 12 -3.12389433e+02 -1.83468201e+02 -1.79425792e+02 | -3.12389433e+02 -1.83468201e+02 -1.79425792e+02 13 4.30485180e+02 6.51572013e+02 -9.61410154e+02 | 4.30485180e+02 6.51572013e+02 -9.61410154e+02 14 7.43242043e+01 -6.41942695e+02 9.29175497e+02 | 7.43242043e+01 -6.41942695e+02 9.29175497e+02 15 -1.92419951e+02 1.73838884e+02 2.11660449e+02 | -1.92419951e+02 1.73838884e+02 2.11660449e+02 16 -3.12389433e+02 -1.83468201e+02 -1.79425792e+02 | -3.12389433e+02 -1.83468201e+02 -1.79425792e+02 17 4.30485180e+02 6.51572013e+02 -9.61410154e+02 | 4.30485180e+02 6.51572013e+02 -9.61410154e+02 18 7.43242043e+01 -6.41942695e+02 9.29175497e+02 | 7.43242043e+01 -6.41942695e+02 9.29175497e+02 19 -1.92419951e+02 1.73838884e+02 2.11660449e+02 | -1.92419951e+02 1.73838884e+02 2.11660449e+02 20 -3.12389433e+02 -1.83468201e+02 -1.79425792e+02 | -3.12389433e+02 -1.83468201e+02 -1.79425792e+02 21 4.30485180e+02 6.51572013e+02 -9.61410154e+02 | 4.30485180e+02 6.51572013e+02 -9.61410154e+02 22 7.43242043e+01 -6.41942695e+02 9.29175497e+02 | 7.43242043e+01 -6.41942695e+02 9.29175497e+02 23 -1.92419951e+02 1.73838884e+02 2.11660449e+02 | -1.92419951e+02 1.73838884e+02 2.11660449e+02 24 -3.12389433e+02 -1.83468201e+02 -1.79425792e+02 | -3.12389433e+02 -1.83468201e+02 -1.79425792e+02 25 4.30485180e+02 6.51572013e+02 -9.61410154e+02 | 4.30485180e+02 6.51572013e+02 -9.61410154e+02 26 7.43242043e+01 -6.41942695e+02 9.29175497e+02 | 7.43242043e+01 -6.41942695e+02 9.29175497e+02 27 -1.92419951e+02 1.73838884e+02 2.11660449e+02 | -1.92419951e+02 1.73838884e+02 2.11660449e+02 28 -3.12389433e+02 -1.83468201e+02 -1.79425792e+02 | -3.12389433e+02 -1.83468201e+02 -1.79425792e+02 29 4.30485180e+02 6.51572013e+02 -9.61410154e+02 | 4.30485180e+02 6.51572013e+02 -9.61410154e+02 30 7.43242043e+01 -6.41942695e+02 9.29175497e+02 | 7.43242043e+01 -6.41942695e+02 9.29175497e+02 31 -1.92419951e+02 1.73838884e+02 2.11660449e+02 | -1.92419951e+02 1.73838884e+02 2.11660449e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TTF (Configuration in file "config-Si-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)) = 62.5568792926 2^p V(r_1,...,r_N) = 62.5568792926 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 -1.18054406e+01 -9.93077912e+00 -2.05626232e+01 | -1.18054406e+01 -9.93077912e+00 -2.05626232e+01 1 2.94429526e+01 6.85761110e+00 -3.93252945e+01 | 2.94429526e+01 6.85761110e+00 -3.93252945e+01 2 5.85943139e+00 -5.62992670e-01 1.99556400e+01 | 5.85943139e+00 -5.62992670e-01 1.99556400e+01 3 -2.34969434e+01 3.63616069e+00 3.99322777e+01 | -2.34969434e+01 3.63616069e+00 3.99322777e+01 4 -1.18054406e+01 -9.93077912e+00 -2.05626232e+01 | -1.18054406e+01 -9.93077912e+00 -2.05626232e+01 5 2.94429526e+01 6.85761110e+00 -3.93252945e+01 | 2.94429526e+01 6.85761110e+00 -3.93252945e+01 6 5.85943139e+00 -5.62992670e-01 1.99556400e+01 | 5.85943139e+00 -5.62992670e-01 1.99556400e+01 7 -2.34969434e+01 3.63616069e+00 3.99322777e+01 | -2.34969434e+01 3.63616069e+00 3.99322777e+01 8 -1.18054406e+01 -9.93077912e+00 -2.05626232e+01 | -1.18054406e+01 -9.93077912e+00 -2.05626232e+01 9 2.94429526e+01 6.85761110e+00 -3.93252945e+01 | 2.94429526e+01 6.85761110e+00 -3.93252945e+01 10 5.85943139e+00 -5.62992670e-01 1.99556400e+01 | 5.85943139e+00 -5.62992670e-01 1.99556400e+01 11 -2.34969434e+01 3.63616069e+00 3.99322777e+01 | -2.34969434e+01 3.63616069e+00 3.99322777e+01 12 -1.18054406e+01 -9.93077912e+00 -2.05626232e+01 | -1.18054406e+01 -9.93077912e+00 -2.05626232e+01 13 2.94429526e+01 6.85761110e+00 -3.93252945e+01 | 2.94429526e+01 6.85761110e+00 -3.93252945e+01 14 5.85943139e+00 -5.62992670e-01 1.99556400e+01 | 5.85943139e+00 -5.62992670e-01 1.99556400e+01 15 -2.34969434e+01 3.63616069e+00 3.99322777e+01 | -2.34969434e+01 3.63616069e+00 3.99322777e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TFT (Configuration in file "config-Si-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)) = 68.2966123657 2^p V(r_1,...,r_N) = 68.2966123657 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 2.69373460e-01 -2.44950492e+01 1.02727799e+01 | 2.69373460e-01 -2.44950492e+01 1.02727799e+01 1 -9.09382255e+00 3.65678574e+01 5.84978001e+00 | -9.09382255e+00 3.65678574e+01 5.84978001e+00 2 -2.33407224e+00 -3.28430995e+01 -2.08772076e+01 | -2.33407224e+00 -3.28430995e+01 -2.08772076e+01 3 1.11585213e+01 2.07702914e+01 4.75464769e+00 | 1.11585213e+01 2.07702914e+01 4.75464769e+00 4 2.69373460e-01 -2.44950492e+01 1.02727799e+01 | 2.69373460e-01 -2.44950492e+01 1.02727799e+01 5 -9.09382255e+00 3.65678574e+01 5.84978001e+00 | -9.09382255e+00 3.65678574e+01 5.84978001e+00 6 -2.33407224e+00 -3.28430995e+01 -2.08772076e+01 | -2.33407224e+00 -3.28430995e+01 -2.08772076e+01 7 1.11585213e+01 2.07702914e+01 4.75464769e+00 | 1.11585213e+01 2.07702914e+01 4.75464769e+00 8 2.69373460e-01 -2.44950492e+01 1.02727799e+01 | 2.69373460e-01 -2.44950492e+01 1.02727799e+01 9 -9.09382255e+00 3.65678574e+01 5.84978001e+00 | -9.09382255e+00 3.65678574e+01 5.84978001e+00 10 -2.33407224e+00 -3.28430995e+01 -2.08772076e+01 | -2.33407224e+00 -3.28430995e+01 -2.08772076e+01 11 1.11585213e+01 2.07702914e+01 4.75464769e+00 | 1.11585213e+01 2.07702914e+01 4.75464769e+00 12 2.69373460e-01 -2.44950492e+01 1.02727799e+01 | 2.69373460e-01 -2.44950492e+01 1.02727799e+01 13 -9.09382255e+00 3.65678574e+01 5.84978001e+00 | -9.09382255e+00 3.65678574e+01 5.84978001e+00 14 -2.33407224e+00 -3.28430995e+01 -2.08772076e+01 | -2.33407224e+00 -3.28430995e+01 -2.08772076e+01 15 1.11585213e+01 2.07702914e+01 4.75464769e+00 | 1.11585213e+01 2.07702914e+01 4.75464769e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TFF (Configuration in file "config-Si-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)) = 2.27134243118 2^p V(r_1,...,r_N) = 2.27134243118 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.10512444e+00 -1.43749254e+01 -2.67345098e+01 | 8.10512444e+00 -1.43749254e+01 -2.67345098e+01 1 3.57044589e+00 4.93106663e+00 -7.09691239e+00 | 3.57044589e+00 4.93106663e+00 -7.09691239e+00 2 -1.82291993e+01 -1.61590490e+01 1.63308193e+01 | -1.82291993e+01 -1.61590490e+01 1.63308193e+01 3 6.55362898e+00 2.56029077e+01 1.75006028e+01 | 6.55362898e+00 2.56029077e+01 1.75006028e+01 4 8.10512444e+00 -1.43749254e+01 -2.67345098e+01 | 8.10512444e+00 -1.43749254e+01 -2.67345098e+01 5 3.57044589e+00 4.93106663e+00 -7.09691239e+00 | 3.57044589e+00 4.93106663e+00 -7.09691239e+00 6 -1.82291993e+01 -1.61590490e+01 1.63308193e+01 | -1.82291993e+01 -1.61590490e+01 1.63308193e+01 7 6.55362898e+00 2.56029077e+01 1.75006028e+01 | 6.55362898e+00 2.56029077e+01 1.75006028e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FTT (Configuration in file "config-Si-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)) = 111.690526866 2^p V(r_1,...,r_N) = 111.690526866 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 -3.73300428e+01 -1.57021784e+01 -3.58778793e+01 | -3.73300428e+01 -1.57021784e+01 -3.58778793e+01 1 2.83685279e+01 1.84003554e+01 -1.49629946e+01 | 2.83685279e+01 1.84003554e+01 -1.49629946e+01 2 4.06917018e+01 -3.36428156e+01 2.60452538e+01 | 4.06917018e+01 -3.36428156e+01 2.60452538e+01 3 -3.17301869e+01 3.09446386e+01 2.47956201e+01 | -3.17301869e+01 3.09446386e+01 2.47956201e+01 4 -3.73300428e+01 -1.57021784e+01 -3.58778793e+01 | -3.73300428e+01 -1.57021784e+01 -3.58778793e+01 5 2.83685279e+01 1.84003554e+01 -1.49629946e+01 | 2.83685279e+01 1.84003554e+01 -1.49629946e+01 6 4.06917018e+01 -3.36428156e+01 2.60452538e+01 | 4.06917018e+01 -3.36428156e+01 2.60452538e+01 7 -3.17301869e+01 3.09446386e+01 2.47956201e+01 | -3.17301869e+01 3.09446386e+01 2.47956201e+01 8 -3.73300428e+01 -1.57021784e+01 -3.58778793e+01 | -3.73300428e+01 -1.57021784e+01 -3.58778793e+01 9 2.83685279e+01 1.84003554e+01 -1.49629946e+01 | 2.83685279e+01 1.84003554e+01 -1.49629946e+01 10 4.06917018e+01 -3.36428156e+01 2.60452538e+01 | 4.06917018e+01 -3.36428156e+01 2.60452538e+01 11 -3.17301869e+01 3.09446386e+01 2.47956201e+01 | -3.17301869e+01 3.09446386e+01 2.47956201e+01 12 -3.73300428e+01 -1.57021784e+01 -3.58778793e+01 | -3.73300428e+01 -1.57021784e+01 -3.58778793e+01 13 2.83685279e+01 1.84003554e+01 -1.49629946e+01 | 2.83685279e+01 1.84003554e+01 -1.49629946e+01 14 4.06917018e+01 -3.36428156e+01 2.60452538e+01 | 4.06917018e+01 -3.36428156e+01 2.60452538e+01 15 -3.17301869e+01 3.09446386e+01 2.47956201e+01 | -3.17301869e+01 3.09446386e+01 2.47956201e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FTF (Configuration in file "config-Si-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)) = -13.9094926379 2^p V(r_1,...,r_N) = -13.9094926379 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.03400448e+00 8.74855347e+00 -9.11280911e+00 | -8.03400448e+00 8.74855347e+00 -9.11280911e+00 1 1.04065725e+01 -4.03713224e+00 -6.09314857e+00 | 1.04065725e+01 -4.03713224e+00 -6.09314857e+00 2 5.67664096e+00 2.88471654e+00 2.17338253e+00 | 5.67664096e+00 2.88471654e+00 2.17338253e+00 3 -8.04920894e+00 -7.59613776e+00 1.30325752e+01 | -8.04920894e+00 -7.59613776e+00 1.30325752e+01 4 -8.03400448e+00 8.74855347e+00 -9.11280911e+00 | -8.03400448e+00 8.74855347e+00 -9.11280911e+00 5 1.04065725e+01 -4.03713224e+00 -6.09314857e+00 | 1.04065725e+01 -4.03713224e+00 -6.09314857e+00 6 5.67664096e+00 2.88471654e+00 2.17338253e+00 | 5.67664096e+00 2.88471654e+00 2.17338253e+00 7 -8.04920894e+00 -7.59613776e+00 1.30325752e+01 | -8.04920894e+00 -7.59613776e+00 1.30325752e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FFT (Configuration in file "config-Si-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)) = 5.42896973447 2^p V(r_1,...,r_N) = 5.42896973447 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 -1.58484628e+01 -1.05216427e+01 -7.20295415e+00 | -1.58484628e+01 -1.05216427e+01 -7.20295415e+00 1 1.26694904e+01 3.07741630e+01 1.78803826e+01 | 1.26694904e+01 3.07741630e+01 1.78803826e+01 2 7.60023547e+00 -2.86326266e+01 -1.38749819e+01 | 7.60023547e+00 -2.86326266e+01 -1.38749819e+01 3 -4.42126305e+00 8.38010623e+00 3.19755351e+00 | -4.42126305e+00 8.38010623e+00 3.19755351e+00 4 -1.58484628e+01 -1.05216427e+01 -7.20295415e+00 | -1.58484628e+01 -1.05216427e+01 -7.20295415e+00 5 1.26694904e+01 3.07741630e+01 1.78803826e+01 | 1.26694904e+01 3.07741630e+01 1.78803826e+01 6 7.60023547e+00 -2.86326266e+01 -1.38749819e+01 | 7.60023547e+00 -2.86326266e+01 -1.38749819e+01 7 -4.42126305e+00 8.38010623e+00 3.19755351e+00 | -4.42126305e+00 8.38010623e+00 3.19755351e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TTT (Configuration in file "config-CSi-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)) = 1408.53842808 2^p V(r_1,...,r_N) = 1408.53842808 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.97200810e+01 -3.21405658e+02 -1.31867777e+02 | -6.97200810e+01 -3.21405658e+02 -1.31867777e+02 1 1.35908188e+02 6.95365060e+01 -1.38391503e+02 | 1.35908188e+02 6.95365060e+01 -1.38391503e+02 2 5.58378363e+01 -9.16851846e+01 1.18099122e+02 | 5.58378363e+01 -9.16851846e+01 1.18099122e+02 3 -1.22025943e+02 3.43554336e+02 1.52160158e+02 | -1.22025943e+02 3.43554336e+02 1.52160158e+02 4 -6.97200810e+01 -3.21405658e+02 -1.31867777e+02 | -6.97200810e+01 -3.21405658e+02 -1.31867777e+02 5 1.35908188e+02 6.95365060e+01 -1.38391503e+02 | 1.35908188e+02 6.95365060e+01 -1.38391503e+02 6 5.58378363e+01 -9.16851846e+01 1.18099122e+02 | 5.58378363e+01 -9.16851846e+01 1.18099122e+02 7 -1.22025943e+02 3.43554336e+02 1.52160158e+02 | -1.22025943e+02 3.43554336e+02 1.52160158e+02 8 -6.97200810e+01 -3.21405658e+02 -1.31867777e+02 | -6.97200810e+01 -3.21405658e+02 -1.31867777e+02 9 1.35908188e+02 6.95365060e+01 -1.38391503e+02 | 1.35908188e+02 6.95365060e+01 -1.38391503e+02 10 5.58378363e+01 -9.16851846e+01 1.18099122e+02 | 5.58378363e+01 -9.16851846e+01 1.18099122e+02 11 -1.22025943e+02 3.43554336e+02 1.52160158e+02 | -1.22025943e+02 3.43554336e+02 1.52160158e+02 12 -6.97200810e+01 -3.21405658e+02 -1.31867777e+02 | -6.97200810e+01 -3.21405658e+02 -1.31867777e+02 13 1.35908188e+02 6.95365060e+01 -1.38391503e+02 | 1.35908188e+02 6.95365060e+01 -1.38391503e+02 14 5.58378363e+01 -9.16851846e+01 1.18099122e+02 | 5.58378363e+01 -9.16851846e+01 1.18099122e+02 15 -1.22025943e+02 3.43554336e+02 1.52160158e+02 | -1.22025943e+02 3.43554336e+02 1.52160158e+02 16 -6.97200810e+01 -3.21405658e+02 -1.31867777e+02 | -6.97200810e+01 -3.21405658e+02 -1.31867777e+02 17 1.35908188e+02 6.95365060e+01 -1.38391503e+02 | 1.35908188e+02 6.95365060e+01 -1.38391503e+02 18 5.58378363e+01 -9.16851846e+01 1.18099122e+02 | 5.58378363e+01 -9.16851846e+01 1.18099122e+02 19 -1.22025943e+02 3.43554336e+02 1.52160158e+02 | -1.22025943e+02 3.43554336e+02 1.52160158e+02 20 -6.97200810e+01 -3.21405658e+02 -1.31867777e+02 | -6.97200810e+01 -3.21405658e+02 -1.31867777e+02 21 1.35908188e+02 6.95365060e+01 -1.38391503e+02 | 1.35908188e+02 6.95365060e+01 -1.38391503e+02 22 5.58378363e+01 -9.16851846e+01 1.18099122e+02 | 5.58378363e+01 -9.16851846e+01 1.18099122e+02 23 -1.22025943e+02 3.43554336e+02 1.52160158e+02 | -1.22025943e+02 3.43554336e+02 1.52160158e+02 24 -6.97200810e+01 -3.21405658e+02 -1.31867777e+02 | -6.97200810e+01 -3.21405658e+02 -1.31867777e+02 25 1.35908188e+02 6.95365060e+01 -1.38391503e+02 | 1.35908188e+02 6.95365060e+01 -1.38391503e+02 26 5.58378363e+01 -9.16851846e+01 1.18099122e+02 | 5.58378363e+01 -9.16851846e+01 1.18099122e+02 27 -1.22025943e+02 3.43554336e+02 1.52160158e+02 | -1.22025943e+02 3.43554336e+02 1.52160158e+02 28 -6.97200810e+01 -3.21405658e+02 -1.31867777e+02 | -6.97200810e+01 -3.21405658e+02 -1.31867777e+02 29 1.35908188e+02 6.95365060e+01 -1.38391503e+02 | 1.35908188e+02 6.95365060e+01 -1.38391503e+02 30 5.58378363e+01 -9.16851846e+01 1.18099122e+02 | 5.58378363e+01 -9.16851846e+01 1.18099122e+02 31 -1.22025943e+02 3.43554336e+02 1.52160158e+02 | -1.22025943e+02 3.43554336e+02 1.52160158e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TTF (Configuration in file "config-CSi-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)) = -35.140021786 2^p V(r_1,...,r_N) = -35.140021786 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.16197543e+00 -7.29956228e+00 -5.13359657e+00 | 8.16197543e+00 -7.29956228e+00 -5.13359657e+00 1 -1.17180103e+01 6.17773502e+00 -5.36993790e+00 | -1.17180103e+01 6.17773502e+00 -5.36993790e+00 2 1.80699062e+00 4.76491943e+00 5.98438969e+00 | 1.80699062e+00 4.76491943e+00 5.98438969e+00 3 1.74904425e+00 -3.64309217e+00 4.51914478e+00 | 1.74904425e+00 -3.64309217e+00 4.51914478e+00 4 8.16197543e+00 -7.29956228e+00 -5.13359657e+00 | 8.16197543e+00 -7.29956228e+00 -5.13359657e+00 5 -1.17180103e+01 6.17773502e+00 -5.36993790e+00 | -1.17180103e+01 6.17773502e+00 -5.36993790e+00 6 1.80699062e+00 4.76491943e+00 5.98438969e+00 | 1.80699062e+00 4.76491943e+00 5.98438969e+00 7 1.74904425e+00 -3.64309217e+00 4.51914478e+00 | 1.74904425e+00 -3.64309217e+00 4.51914478e+00 8 8.16197543e+00 -7.29956228e+00 -5.13359657e+00 | 8.16197543e+00 -7.29956228e+00 -5.13359657e+00 9 -1.17180103e+01 6.17773502e+00 -5.36993790e+00 | -1.17180103e+01 6.17773502e+00 -5.36993790e+00 10 1.80699062e+00 4.76491943e+00 5.98438969e+00 | 1.80699062e+00 4.76491943e+00 5.98438969e+00 11 1.74904425e+00 -3.64309217e+00 4.51914478e+00 | 1.74904425e+00 -3.64309217e+00 4.51914478e+00 12 8.16197543e+00 -7.29956228e+00 -5.13359657e+00 | 8.16197543e+00 -7.29956228e+00 -5.13359657e+00 13 -1.17180103e+01 6.17773502e+00 -5.36993790e+00 | -1.17180103e+01 6.17773502e+00 -5.36993790e+00 14 1.80699062e+00 4.76491943e+00 5.98438969e+00 | 1.80699062e+00 4.76491943e+00 5.98438969e+00 15 1.74904425e+00 -3.64309217e+00 4.51914478e+00 | 1.74904425e+00 -3.64309217e+00 4.51914478e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TFT (Configuration in file "config-CSi-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)) = 10.1055299607 2^p V(r_1,...,r_N) = 10.1055299607 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 2.34815014e+01 3.66212626e-01 -1.76373392e+01 | 2.34815014e+01 3.66212626e-01 -1.76373392e+01 1 -2.07345432e+00 4.77708485e+00 -1.22133281e+00 | -2.07345432e+00 4.77708485e+00 -1.22133281e+00 2 -2.27830256e+01 -9.36915807e+00 1.85397030e+01 | -2.27830256e+01 -9.36915807e+00 1.85397030e+01 3 1.37497854e+00 4.22586060e+00 3.18968956e-01 | 1.37497854e+00 4.22586060e+00 3.18968956e-01 4 2.34815014e+01 3.66212626e-01 -1.76373392e+01 | 2.34815014e+01 3.66212626e-01 -1.76373392e+01 5 -2.07345432e+00 4.77708485e+00 -1.22133281e+00 | -2.07345432e+00 4.77708485e+00 -1.22133281e+00 6 -2.27830256e+01 -9.36915807e+00 1.85397030e+01 | -2.27830256e+01 -9.36915807e+00 1.85397030e+01 7 1.37497854e+00 4.22586060e+00 3.18968956e-01 | 1.37497854e+00 4.22586060e+00 3.18968956e-01 8 2.34815014e+01 3.66212626e-01 -1.76373392e+01 | 2.34815014e+01 3.66212626e-01 -1.76373392e+01 9 -2.07345432e+00 4.77708485e+00 -1.22133281e+00 | -2.07345432e+00 4.77708485e+00 -1.22133281e+00 10 -2.27830256e+01 -9.36915807e+00 1.85397030e+01 | -2.27830256e+01 -9.36915807e+00 1.85397030e+01 11 1.37497854e+00 4.22586060e+00 3.18968956e-01 | 1.37497854e+00 4.22586060e+00 3.18968956e-01 12 2.34815014e+01 3.66212626e-01 -1.76373392e+01 | 2.34815014e+01 3.66212626e-01 -1.76373392e+01 13 -2.07345432e+00 4.77708485e+00 -1.22133281e+00 | -2.07345432e+00 4.77708485e+00 -1.22133281e+00 14 -2.27830256e+01 -9.36915807e+00 1.85397030e+01 | -2.27830256e+01 -9.36915807e+00 1.85397030e+01 15 1.37497854e+00 4.22586060e+00 3.18968956e-01 | 1.37497854e+00 4.22586060e+00 3.18968956e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TFF (Configuration in file "config-CSi-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)) = -0.442069238597 2^p V(r_1,...,r_N) = -0.442069238597 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 2.62477310e+01 -1.96859374e+01 -6.73299743e+00 | 2.62477310e+01 -1.96859374e+01 -6.73299743e+00 1 -2.54269940e+01 1.91683585e+01 -1.41846365e+01 | -2.54269940e+01 1.91683585e+01 -1.41846365e+01 2 -6.09816887e+00 -2.66727946e+00 1.00713391e+01 | -6.09816887e+00 -2.66727946e+00 1.00713391e+01 3 5.27743184e+00 3.18485843e+00 1.08462948e+01 | 5.27743184e+00 3.18485843e+00 1.08462948e+01 4 2.62477310e+01 -1.96859374e+01 -6.73299743e+00 | 2.62477310e+01 -1.96859374e+01 -6.73299743e+00 5 -2.54269940e+01 1.91683585e+01 -1.41846365e+01 | -2.54269940e+01 1.91683585e+01 -1.41846365e+01 6 -6.09816887e+00 -2.66727946e+00 1.00713391e+01 | -6.09816887e+00 -2.66727946e+00 1.00713391e+01 7 5.27743184e+00 3.18485843e+00 1.08462948e+01 | 5.27743184e+00 3.18485843e+00 1.08462948e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = FTT (Configuration in file "config-CSi-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 33.8453949534 2^p V(r_1,...,r_N) = 33.8453949534 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 -1.04067096e+01 3.79116683e+01 3.71228870e+01 | -1.04067096e+01 3.79116683e+01 3.71228870e+01 1 4.92837494e+00 5.28214674e-01 4.13299243e+00 | 4.92837494e+00 5.28214674e-01 4.13299243e+00 2 6.29617010e+00 6.20076753e-01 -2.65380025e+00 | 6.29617010e+00 6.20076753e-01 -2.65380025e+00 3 -8.17835481e-01 -3.90599597e+01 -3.86020792e+01 | -8.17835481e-01 -3.90599597e+01 -3.86020792e+01 4 -1.04067096e+01 3.79116683e+01 3.71228870e+01 | -1.04067096e+01 3.79116683e+01 3.71228870e+01 5 4.92837494e+00 5.28214674e-01 4.13299243e+00 | 4.92837494e+00 5.28214674e-01 4.13299243e+00 6 6.29617010e+00 6.20076753e-01 -2.65380025e+00 | 6.29617010e+00 6.20076753e-01 -2.65380025e+00 7 -8.17835481e-01 -3.90599597e+01 -3.86020792e+01 | -8.17835481e-01 -3.90599597e+01 -3.86020792e+01 8 -1.04067096e+01 3.79116683e+01 3.71228870e+01 | -1.04067096e+01 3.79116683e+01 3.71228870e+01 9 4.92837494e+00 5.28214674e-01 4.13299243e+00 | 4.92837494e+00 5.28214674e-01 4.13299243e+00 10 6.29617010e+00 6.20076753e-01 -2.65380025e+00 | 6.29617010e+00 6.20076753e-01 -2.65380025e+00 11 -8.17835481e-01 -3.90599597e+01 -3.86020792e+01 | -8.17835481e-01 -3.90599597e+01 -3.86020792e+01 12 -1.04067096e+01 3.79116683e+01 3.71228870e+01 | -1.04067096e+01 3.79116683e+01 3.71228870e+01 13 4.92837494e+00 5.28214674e-01 4.13299243e+00 | 4.92837494e+00 5.28214674e-01 4.13299243e+00 14 6.29617010e+00 6.20076753e-01 -2.65380025e+00 | 6.29617010e+00 6.20076753e-01 -2.65380025e+00 15 -8.17835481e-01 -3.90599597e+01 -3.86020792e+01 | -8.17835481e-01 -3.90599597e+01 -3.86020792e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = FTF (Configuration in file "config-CSi-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)) = -12.4573755244 2^p V(r_1,...,r_N) = -12.4573755244 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 -4.98080522e+00 -9.17158848e-01 -3.98354167e+00 | -4.98080522e+00 -9.17158848e-01 -3.98354167e+00 1 7.16636232e+00 2.62635054e+00 -8.81321514e+00 | 7.16636232e+00 2.62635054e+00 -8.81321514e+00 2 6.03355804e+00 -4.30553307e+00 5.53209873e+00 | 6.03355804e+00 -4.30553307e+00 5.53209873e+00 3 -8.21911514e+00 2.59634138e+00 7.26465808e+00 | -8.21911514e+00 2.59634138e+00 7.26465808e+00 4 -4.98080522e+00 -9.17158848e-01 -3.98354167e+00 | -4.98080522e+00 -9.17158848e-01 -3.98354167e+00 5 7.16636232e+00 2.62635054e+00 -8.81321514e+00 | 7.16636232e+00 2.62635054e+00 -8.81321514e+00 6 6.03355804e+00 -4.30553307e+00 5.53209873e+00 | 6.03355804e+00 -4.30553307e+00 5.53209873e+00 7 -8.21911514e+00 2.59634138e+00 7.26465808e+00 | -8.21911514e+00 2.59634138e+00 7.26465808e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = FFT (Configuration in file "config-CSi-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -16.3882070628 2^p V(r_1,...,r_N) = -16.3882070628 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.03105836e+00 -4.04099361e+00 -1.56596393e+00 | -6.03105836e+00 -4.04099361e+00 -1.56596393e+00 1 4.18985941e+00 8.88110580e+00 -5.35534915e-01 | 4.18985941e+00 8.88110580e+00 -5.35534915e-01 2 4.89300513e+00 -8.23115724e+00 4.39885704e+00 | 4.89300513e+00 -8.23115724e+00 4.39885704e+00 3 -3.05180619e+00 3.39104505e+00 -2.29735820e+00 | -3.05180619e+00 3.39104505e+00 -2.29735820e+00 4 -6.03105836e+00 -4.04099361e+00 -1.56596393e+00 | -6.03105836e+00 -4.04099361e+00 -1.56596393e+00 5 4.18985941e+00 8.88110580e+00 -5.35534915e-01 | 4.18985941e+00 8.88110580e+00 -5.35534915e-01 6 4.89300513e+00 -8.23115724e+00 4.39885704e+00 | 4.89300513e+00 -8.23115724e+00 4.39885704e+00 7 -3.05180619e+00 3.39104505e+00 -2.29735820e+00 | -3.05180619e+00 3.39104505e+00 -2.29735820e+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.