!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_SiII_CSi__MO_408791041969_001 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)) = 644.346617534 2^p V(r_1,...,r_N) = 644.346617534 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 -6.31252116e+01 -1.93358484e+02 -1.85624815e+02 | -6.31252116e+01 -1.93358484e+02 -1.85624815e+02 1 6.33784568e+01 2.04996632e+01 -4.94706374e+01 | 6.33784568e+01 2.04996632e+01 -4.94706374e+01 2 5.98822274e+01 -6.07505436e+01 9.28640135e+01 | 5.98822274e+01 -6.07505436e+01 9.28640135e+01 3 -6.01354727e+01 2.33609365e+02 1.42231439e+02 | -6.01354727e+01 2.33609365e+02 1.42231439e+02 4 -6.31252116e+01 -1.93358484e+02 -1.85624815e+02 | -6.31252116e+01 -1.93358484e+02 -1.85624815e+02 5 6.33784568e+01 2.04996632e+01 -4.94706374e+01 | 6.33784568e+01 2.04996632e+01 -4.94706374e+01 6 5.98822274e+01 -6.07505436e+01 9.28640135e+01 | 5.98822274e+01 -6.07505436e+01 9.28640135e+01 7 -6.01354727e+01 2.33609365e+02 1.42231439e+02 | -6.01354727e+01 2.33609365e+02 1.42231439e+02 8 -6.31252116e+01 -1.93358484e+02 -1.85624815e+02 | -6.31252116e+01 -1.93358484e+02 -1.85624815e+02 9 6.33784568e+01 2.04996632e+01 -4.94706374e+01 | 6.33784568e+01 2.04996632e+01 -4.94706374e+01 10 5.98822274e+01 -6.07505436e+01 9.28640135e+01 | 5.98822274e+01 -6.07505436e+01 9.28640135e+01 11 -6.01354727e+01 2.33609365e+02 1.42231439e+02 | -6.01354727e+01 2.33609365e+02 1.42231439e+02 12 -6.31252116e+01 -1.93358484e+02 -1.85624815e+02 | -6.31252116e+01 -1.93358484e+02 -1.85624815e+02 13 6.33784568e+01 2.04996632e+01 -4.94706374e+01 | 6.33784568e+01 2.04996632e+01 -4.94706374e+01 14 5.98822274e+01 -6.07505436e+01 9.28640135e+01 | 5.98822274e+01 -6.07505436e+01 9.28640135e+01 15 -6.01354727e+01 2.33609365e+02 1.42231439e+02 | -6.01354727e+01 2.33609365e+02 1.42231439e+02 16 -6.31252116e+01 -1.93358484e+02 -1.85624815e+02 | -6.31252116e+01 -1.93358484e+02 -1.85624815e+02 17 6.33784568e+01 2.04996632e+01 -4.94706374e+01 | 6.33784568e+01 2.04996632e+01 -4.94706374e+01 18 5.98822274e+01 -6.07505436e+01 9.28640135e+01 | 5.98822274e+01 -6.07505436e+01 9.28640135e+01 19 -6.01354727e+01 2.33609365e+02 1.42231439e+02 | -6.01354727e+01 2.33609365e+02 1.42231439e+02 20 -6.31252116e+01 -1.93358484e+02 -1.85624815e+02 | -6.31252116e+01 -1.93358484e+02 -1.85624815e+02 21 6.33784568e+01 2.04996632e+01 -4.94706374e+01 | 6.33784568e+01 2.04996632e+01 -4.94706374e+01 22 5.98822274e+01 -6.07505436e+01 9.28640135e+01 | 5.98822274e+01 -6.07505436e+01 9.28640135e+01 23 -6.01354727e+01 2.33609365e+02 1.42231439e+02 | -6.01354727e+01 2.33609365e+02 1.42231439e+02 24 -6.31252116e+01 -1.93358484e+02 -1.85624815e+02 | -6.31252116e+01 -1.93358484e+02 -1.85624815e+02 25 6.33784568e+01 2.04996632e+01 -4.94706374e+01 | 6.33784568e+01 2.04996632e+01 -4.94706374e+01 26 5.98822274e+01 -6.07505436e+01 9.28640135e+01 | 5.98822274e+01 -6.07505436e+01 9.28640135e+01 27 -6.01354727e+01 2.33609365e+02 1.42231439e+02 | -6.01354727e+01 2.33609365e+02 1.42231439e+02 28 -6.31252116e+01 -1.93358484e+02 -1.85624815e+02 | -6.31252116e+01 -1.93358484e+02 -1.85624815e+02 29 6.33784568e+01 2.04996632e+01 -4.94706374e+01 | 6.33784568e+01 2.04996632e+01 -4.94706374e+01 30 5.98822274e+01 -6.07505436e+01 9.28640135e+01 | 5.98822274e+01 -6.07505436e+01 9.28640135e+01 31 -6.01354727e+01 2.33609365e+02 1.42231439e+02 | -6.01354727e+01 2.33609365e+02 1.42231439e+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)) = -26.6795274258 2^p V(r_1,...,r_N) = -26.6795274258 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 -6.74671453e+00 8.65368787e-01 5.92946788e+00 | -6.74671453e+00 8.65368787e-01 5.92946788e+00 1 -6.63452893e+00 -2.48890661e+00 9.21051481e+00 | -6.63452893e+00 -2.48890661e+00 9.21051481e+00 2 1.24900058e+01 4.35998850e+00 -9.81373247e+00 | 1.24900058e+01 4.35998850e+00 -9.81373247e+00 3 8.91237695e-01 -2.73645068e+00 -5.32625022e+00 | 8.91237695e-01 -2.73645068e+00 -5.32625022e+00 4 -6.74671453e+00 8.65368787e-01 5.92946788e+00 | -6.74671453e+00 8.65368787e-01 5.92946788e+00 5 -6.63452893e+00 -2.48890661e+00 9.21051481e+00 | -6.63452893e+00 -2.48890661e+00 9.21051481e+00 6 1.24900058e+01 4.35998850e+00 -9.81373247e+00 | 1.24900058e+01 4.35998850e+00 -9.81373247e+00 7 8.91237695e-01 -2.73645068e+00 -5.32625022e+00 | 8.91237695e-01 -2.73645068e+00 -5.32625022e+00 8 -6.74671453e+00 8.65368787e-01 5.92946788e+00 | -6.74671453e+00 8.65368787e-01 5.92946788e+00 9 -6.63452893e+00 -2.48890661e+00 9.21051481e+00 | -6.63452893e+00 -2.48890661e+00 9.21051481e+00 10 1.24900058e+01 4.35998850e+00 -9.81373247e+00 | 1.24900058e+01 4.35998850e+00 -9.81373247e+00 11 8.91237695e-01 -2.73645068e+00 -5.32625022e+00 | 8.91237695e-01 -2.73645068e+00 -5.32625022e+00 12 -6.74671453e+00 8.65368787e-01 5.92946788e+00 | -6.74671453e+00 8.65368787e-01 5.92946788e+00 13 -6.63452893e+00 -2.48890661e+00 9.21051481e+00 | -6.63452893e+00 -2.48890661e+00 9.21051481e+00 14 1.24900058e+01 4.35998850e+00 -9.81373247e+00 | 1.24900058e+01 4.35998850e+00 -9.81373247e+00 15 8.91237695e-01 -2.73645068e+00 -5.32625022e+00 | 8.91237695e-01 -2.73645068e+00 -5.32625022e+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)) = -37.0384914498 2^p V(r_1,...,r_N) = -37.0384914498 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 6.37294750e+00 | -3.77455716e+00 -1.97166463e+00 6.37294750e+00 1 8.16293613e+00 7.74863346e+00 -1.51778438e+01 | 8.16293613e+00 7.74863346e+00 -1.51778438e+01 2 2.87088251e+00 -4.20593188e+00 -1.68392154e+00 | 2.87088251e+00 -4.20593188e+00 -1.68392154e+00 3 -7.25926148e+00 -1.57103695e+00 1.04888178e+01 | -7.25926148e+00 -1.57103695e+00 1.04888178e+01 4 -3.77455716e+00 -1.97166463e+00 6.37294750e+00 | -3.77455716e+00 -1.97166463e+00 6.37294750e+00 5 8.16293613e+00 7.74863346e+00 -1.51778438e+01 | 8.16293613e+00 7.74863346e+00 -1.51778438e+01 6 2.87088251e+00 -4.20593188e+00 -1.68392154e+00 | 2.87088251e+00 -4.20593188e+00 -1.68392154e+00 7 -7.25926148e+00 -1.57103695e+00 1.04888178e+01 | -7.25926148e+00 -1.57103695e+00 1.04888178e+01 8 -3.77455716e+00 -1.97166463e+00 6.37294750e+00 | -3.77455716e+00 -1.97166463e+00 6.37294750e+00 9 8.16293613e+00 7.74863346e+00 -1.51778438e+01 | 8.16293613e+00 7.74863346e+00 -1.51778438e+01 10 2.87088251e+00 -4.20593188e+00 -1.68392154e+00 | 2.87088251e+00 -4.20593188e+00 -1.68392154e+00 11 -7.25926148e+00 -1.57103695e+00 1.04888178e+01 | -7.25926148e+00 -1.57103695e+00 1.04888178e+01 12 -3.77455716e+00 -1.97166463e+00 6.37294750e+00 | -3.77455716e+00 -1.97166463e+00 6.37294750e+00 13 8.16293613e+00 7.74863346e+00 -1.51778438e+01 | 8.16293613e+00 7.74863346e+00 -1.51778438e+01 14 2.87088251e+00 -4.20593188e+00 -1.68392154e+00 | 2.87088251e+00 -4.20593188e+00 -1.68392154e+00 15 -7.25926148e+00 -1.57103695e+00 1.04888178e+01 | -7.25926148e+00 -1.57103695e+00 1.04888178e+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)) = -11.6066637238 2^p V(r_1,...,r_N) = -11.6066637238 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 5.03078210e+00 3.41698784e+00 -3.64228145e-01 | 5.03078210e+00 3.41698784e+00 -3.64228145e-01 1 -6.66875491e+00 -3.03644094e+00 1.68466902e+00 | -6.66875491e+00 -3.03644094e+00 1.68466902e+00 2 -4.71169900e+00 1.41599818e+00 7.76986367e-01 | -4.71169900e+00 1.41599818e+00 7.76986367e-01 3 6.34967181e+00 -1.79654508e+00 -2.09742724e+00 | 6.34967181e+00 -1.79654508e+00 -2.09742724e+00 4 5.03078210e+00 3.41698784e+00 -3.64228145e-01 | 5.03078210e+00 3.41698784e+00 -3.64228145e-01 5 -6.66875491e+00 -3.03644094e+00 1.68466902e+00 | -6.66875491e+00 -3.03644094e+00 1.68466902e+00 6 -4.71169900e+00 1.41599818e+00 7.76986367e-01 | -4.71169900e+00 1.41599818e+00 7.76986367e-01 7 6.34967181e+00 -1.79654508e+00 -2.09742724e+00 | 6.34967181e+00 -1.79654508e+00 -2.09742724e+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)) = -31.0993029684 2^p V(r_1,...,r_N) = -31.0993029684 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 -5.97211608e+00 -2.33733275e+00 5.94054754e+00 | -5.97211608e+00 -2.33733275e+00 5.94054754e+00 1 -1.30295217e+00 8.43000807e-01 7.69493431e-01 | -1.30295217e+00 8.43000807e-01 7.69493431e-01 2 4.00397851e+00 4.55248040e+00 -3.91690853e+00 | 4.00397851e+00 4.55248040e+00 -3.91690853e+00 3 3.27108974e+00 -3.05814846e+00 -2.79313245e+00 | 3.27108974e+00 -3.05814846e+00 -2.79313245e+00 4 -5.97211608e+00 -2.33733275e+00 5.94054754e+00 | -5.97211608e+00 -2.33733275e+00 5.94054754e+00 5 -1.30295217e+00 8.43000807e-01 7.69493431e-01 | -1.30295217e+00 8.43000807e-01 7.69493431e-01 6 4.00397851e+00 4.55248040e+00 -3.91690853e+00 | 4.00397851e+00 4.55248040e+00 -3.91690853e+00 7 3.27108974e+00 -3.05814846e+00 -2.79313245e+00 | 3.27108974e+00 -3.05814846e+00 -2.79313245e+00 8 -5.97211608e+00 -2.33733275e+00 5.94054754e+00 | -5.97211608e+00 -2.33733275e+00 5.94054754e+00 9 -1.30295217e+00 8.43000807e-01 7.69493431e-01 | -1.30295217e+00 8.43000807e-01 7.69493431e-01 10 4.00397851e+00 4.55248040e+00 -3.91690853e+00 | 4.00397851e+00 4.55248040e+00 -3.91690853e+00 11 3.27108974e+00 -3.05814846e+00 -2.79313245e+00 | 3.27108974e+00 -3.05814846e+00 -2.79313245e+00 12 -5.97211608e+00 -2.33733275e+00 5.94054754e+00 | -5.97211608e+00 -2.33733275e+00 5.94054754e+00 13 -1.30295217e+00 8.43000807e-01 7.69493431e-01 | -1.30295217e+00 8.43000807e-01 7.69493431e-01 14 4.00397851e+00 4.55248040e+00 -3.91690853e+00 | 4.00397851e+00 4.55248040e+00 -3.91690853e+00 15 3.27108974e+00 -3.05814846e+00 -2.79313245e+00 | 3.27108974e+00 -3.05814846e+00 -2.79313245e+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)) = -12.2456866645 2^p V(r_1,...,r_N) = -12.2456866645 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 -5.10741539e+00 6.07514245e+00 1.07916581e+00 | -5.10741539e+00 6.07514245e+00 1.07916581e+00 1 3.38949596e+00 -1.87595768e+00 3.44154286e-01 | 3.38949596e+00 -1.87595768e+00 3.44154286e-01 2 6.75865926e-01 -2.44467273e+00 1.15757445e+00 | 6.75865926e-01 -2.44467273e+00 1.15757445e+00 3 1.04205350e+00 -1.75451205e+00 -2.58089454e+00 | 1.04205350e+00 -1.75451205e+00 -2.58089454e+00 4 -5.10741539e+00 6.07514245e+00 1.07916581e+00 | -5.10741539e+00 6.07514245e+00 1.07916581e+00 5 3.38949596e+00 -1.87595768e+00 3.44154286e-01 | 3.38949596e+00 -1.87595768e+00 3.44154286e-01 6 6.75865926e-01 -2.44467273e+00 1.15757445e+00 | 6.75865926e-01 -2.44467273e+00 1.15757445e+00 7 1.04205350e+00 -1.75451205e+00 -2.58089454e+00 | 1.04205350e+00 -1.75451205e+00 -2.58089454e+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)) = -13.3240897539 2^p V(r_1,...,r_N) = -13.3240897539 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 4.19271116e-01 8.95232464e-02 5.95214723e+00 | 4.19271116e-01 8.95232464e-02 5.95214723e+00 1 3.23914494e+00 -6.23491162e-01 2.43393025e+00 | 3.23914494e+00 -6.23491162e-01 2.43393025e+00 2 -3.37948716e-01 7.68923922e-01 -7.14804418e+00 | -3.37948716e-01 7.68923922e-01 -7.14804418e+00 3 -3.32046734e+00 -2.34956006e-01 -1.23803331e+00 | -3.32046734e+00 -2.34956006e-01 -1.23803331e+00 4 4.19271116e-01 8.95232464e-02 5.95214723e+00 | 4.19271116e-01 8.95232464e-02 5.95214723e+00 5 3.23914494e+00 -6.23491162e-01 2.43393025e+00 | 3.23914494e+00 -6.23491162e-01 2.43393025e+00 6 -3.37948716e-01 7.68923922e-01 -7.14804418e+00 | -3.37948716e-01 7.68923922e-01 -7.14804418e+00 7 -3.32046734e+00 -2.34956006e-01 -1.23803331e+00 | -3.32046734e+00 -2.34956006e-01 -1.23803331e+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)) = 4642.54871486 2^p V(r_1,...,r_N) = 4642.54871486 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 -3.01481897e+02 -1.73729148e+02 -1.79889678e+02 | -3.01481897e+02 -1.73729148e+02 -1.79889678e+02 1 3.90026433e+02 5.73968547e+02 -8.23171343e+02 | 3.90026433e+02 5.73968547e+02 -8.23171343e+02 2 9.30828912e+01 -5.72329060e+02 7.96564741e+02 | 9.30828912e+01 -5.72329060e+02 7.96564741e+02 3 -1.81627427e+02 1.72089661e+02 2.06496280e+02 | -1.81627427e+02 1.72089661e+02 2.06496280e+02 4 -3.01481897e+02 -1.73729148e+02 -1.79889678e+02 | -3.01481897e+02 -1.73729148e+02 -1.79889678e+02 5 3.90026433e+02 5.73968547e+02 -8.23171343e+02 | 3.90026433e+02 5.73968547e+02 -8.23171343e+02 6 9.30828912e+01 -5.72329060e+02 7.96564741e+02 | 9.30828912e+01 -5.72329060e+02 7.96564741e+02 7 -1.81627427e+02 1.72089661e+02 2.06496280e+02 | -1.81627427e+02 1.72089661e+02 2.06496280e+02 8 -3.01481897e+02 -1.73729148e+02 -1.79889678e+02 | -3.01481897e+02 -1.73729148e+02 -1.79889678e+02 9 3.90026433e+02 5.73968547e+02 -8.23171343e+02 | 3.90026433e+02 5.73968547e+02 -8.23171343e+02 10 9.30828912e+01 -5.72329060e+02 7.96564741e+02 | 9.30828912e+01 -5.72329060e+02 7.96564741e+02 11 -1.81627427e+02 1.72089661e+02 2.06496280e+02 | -1.81627427e+02 1.72089661e+02 2.06496280e+02 12 -3.01481897e+02 -1.73729148e+02 -1.79889678e+02 | -3.01481897e+02 -1.73729148e+02 -1.79889678e+02 13 3.90026433e+02 5.73968547e+02 -8.23171343e+02 | 3.90026433e+02 5.73968547e+02 -8.23171343e+02 14 9.30828912e+01 -5.72329060e+02 7.96564741e+02 | 9.30828912e+01 -5.72329060e+02 7.96564741e+02 15 -1.81627427e+02 1.72089661e+02 2.06496280e+02 | -1.81627427e+02 1.72089661e+02 2.06496280e+02 16 -3.01481897e+02 -1.73729148e+02 -1.79889678e+02 | -3.01481897e+02 -1.73729148e+02 -1.79889678e+02 17 3.90026433e+02 5.73968547e+02 -8.23171343e+02 | 3.90026433e+02 5.73968547e+02 -8.23171343e+02 18 9.30828912e+01 -5.72329060e+02 7.96564741e+02 | 9.30828912e+01 -5.72329060e+02 7.96564741e+02 19 -1.81627427e+02 1.72089661e+02 2.06496280e+02 | -1.81627427e+02 1.72089661e+02 2.06496280e+02 20 -3.01481897e+02 -1.73729148e+02 -1.79889678e+02 | -3.01481897e+02 -1.73729148e+02 -1.79889678e+02 21 3.90026433e+02 5.73968547e+02 -8.23171343e+02 | 3.90026433e+02 5.73968547e+02 -8.23171343e+02 22 9.30828912e+01 -5.72329060e+02 7.96564741e+02 | 9.30828912e+01 -5.72329060e+02 7.96564741e+02 23 -1.81627427e+02 1.72089661e+02 2.06496280e+02 | -1.81627427e+02 1.72089661e+02 2.06496280e+02 24 -3.01481897e+02 -1.73729148e+02 -1.79889678e+02 | -3.01481897e+02 -1.73729148e+02 -1.79889678e+02 25 3.90026433e+02 5.73968547e+02 -8.23171343e+02 | 3.90026433e+02 5.73968547e+02 -8.23171343e+02 26 9.30828912e+01 -5.72329060e+02 7.96564741e+02 | 9.30828912e+01 -5.72329060e+02 7.96564741e+02 27 -1.81627427e+02 1.72089661e+02 2.06496280e+02 | -1.81627427e+02 1.72089661e+02 2.06496280e+02 28 -3.01481897e+02 -1.73729148e+02 -1.79889678e+02 | -3.01481897e+02 -1.73729148e+02 -1.79889678e+02 29 3.90026433e+02 5.73968547e+02 -8.23171343e+02 | 3.90026433e+02 5.73968547e+02 -8.23171343e+02 30 9.30828912e+01 -5.72329060e+02 7.96564741e+02 | 9.30828912e+01 -5.72329060e+02 7.96564741e+02 31 -1.81627427e+02 1.72089661e+02 2.06496280e+02 | -1.81627427e+02 1.72089661e+02 2.06496280e+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)) = 122.653794642 2^p V(r_1,...,r_N) = 122.653794642 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 -2.19579286e+00 -6.31733521e+00 -4.28869739e+01 | -2.19579286e+00 -6.31733521e+00 -4.28869739e+01 1 1.14730919e+01 2.63719479e+01 -3.82020001e+01 | 1.14730919e+01 2.63719479e+01 -3.82020001e+01 2 -1.60751136e+01 -7.81743609e+00 4.44790209e+01 | -1.60751136e+01 -7.81743609e+00 4.44790209e+01 3 6.79781457e+00 -1.22371766e+01 3.66099531e+01 | 6.79781457e+00 -1.22371766e+01 3.66099531e+01 4 -2.19579286e+00 -6.31733521e+00 -4.28869739e+01 | -2.19579286e+00 -6.31733521e+00 -4.28869739e+01 5 1.14730919e+01 2.63719479e+01 -3.82020001e+01 | 1.14730919e+01 2.63719479e+01 -3.82020001e+01 6 -1.60751136e+01 -7.81743609e+00 4.44790209e+01 | -1.60751136e+01 -7.81743609e+00 4.44790209e+01 7 6.79781457e+00 -1.22371766e+01 3.66099531e+01 | 6.79781457e+00 -1.22371766e+01 3.66099531e+01 8 -2.19579286e+00 -6.31733521e+00 -4.28869739e+01 | -2.19579286e+00 -6.31733521e+00 -4.28869739e+01 9 1.14730919e+01 2.63719479e+01 -3.82020001e+01 | 1.14730919e+01 2.63719479e+01 -3.82020001e+01 10 -1.60751136e+01 -7.81743609e+00 4.44790209e+01 | -1.60751136e+01 -7.81743609e+00 4.44790209e+01 11 6.79781457e+00 -1.22371766e+01 3.66099531e+01 | 6.79781457e+00 -1.22371766e+01 3.66099531e+01 12 -2.19579286e+00 -6.31733521e+00 -4.28869739e+01 | -2.19579286e+00 -6.31733521e+00 -4.28869739e+01 13 1.14730919e+01 2.63719479e+01 -3.82020001e+01 | 1.14730919e+01 2.63719479e+01 -3.82020001e+01 14 -1.60751136e+01 -7.81743609e+00 4.44790209e+01 | -1.60751136e+01 -7.81743609e+00 4.44790209e+01 15 6.79781457e+00 -1.22371766e+01 3.66099531e+01 | 6.79781457e+00 -1.22371766e+01 3.66099531e+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)) = 79.8922620948 2^p V(r_1,...,r_N) = 79.8922620948 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 3.33759193e-01 -2.55410805e+01 1.03382028e+01 | 3.33759193e-01 -2.55410805e+01 1.03382028e+01 1 -9.20684255e+00 3.77544277e+01 5.72743884e+00 | -9.20684255e+00 3.77544277e+01 5.72743884e+00 2 -2.42074378e+00 -3.40810633e+01 -2.08901508e+01 | -2.42074378e+00 -3.40810633e+01 -2.08901508e+01 3 1.12938271e+01 2.18677161e+01 4.82450910e+00 | 1.12938271e+01 2.18677161e+01 4.82450910e+00 4 3.33759193e-01 -2.55410805e+01 1.03382028e+01 | 3.33759193e-01 -2.55410805e+01 1.03382028e+01 5 -9.20684255e+00 3.77544277e+01 5.72743884e+00 | -9.20684255e+00 3.77544277e+01 5.72743884e+00 6 -2.42074378e+00 -3.40810633e+01 -2.08901508e+01 | -2.42074378e+00 -3.40810633e+01 -2.08901508e+01 7 1.12938271e+01 2.18677161e+01 4.82450910e+00 | 1.12938271e+01 2.18677161e+01 4.82450910e+00 8 3.33759193e-01 -2.55410805e+01 1.03382028e+01 | 3.33759193e-01 -2.55410805e+01 1.03382028e+01 9 -9.20684255e+00 3.77544277e+01 5.72743884e+00 | -9.20684255e+00 3.77544277e+01 5.72743884e+00 10 -2.42074378e+00 -3.40810633e+01 -2.08901508e+01 | -2.42074378e+00 -3.40810633e+01 -2.08901508e+01 11 1.12938271e+01 2.18677161e+01 4.82450910e+00 | 1.12938271e+01 2.18677161e+01 4.82450910e+00 12 3.33759193e-01 -2.55410805e+01 1.03382028e+01 | 3.33759193e-01 -2.55410805e+01 1.03382028e+01 13 -9.20684255e+00 3.77544277e+01 5.72743884e+00 | -9.20684255e+00 3.77544277e+01 5.72743884e+00 14 -2.42074378e+00 -3.40810633e+01 -2.08901508e+01 | -2.42074378e+00 -3.40810633e+01 -2.08901508e+01 15 1.12938271e+01 2.18677161e+01 4.82450910e+00 | 1.12938271e+01 2.18677161e+01 4.82450910e+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)) = 2.53669044625 2^p V(r_1,...,r_N) = 2.53669044625 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 8.11325335e+00 -1.47731459e+01 -2.70435572e+01 | 8.11325335e+00 -1.47731459e+01 -2.70435572e+01 1 3.74193199e+00 5.05304626e+00 -7.35983117e+00 | 3.74193199e+00 5.05304626e+00 -7.35983117e+00 2 -1.83435429e+01 -1.60840679e+01 1.62857256e+01 | -1.83435429e+01 -1.60840679e+01 1.62857256e+01 3 6.48835758e+00 2.58041675e+01 1.81176628e+01 | 6.48835758e+00 2.58041675e+01 1.81176628e+01 4 8.11325335e+00 -1.47731459e+01 -2.70435572e+01 | 8.11325335e+00 -1.47731459e+01 -2.70435572e+01 5 3.74193199e+00 5.05304626e+00 -7.35983117e+00 | 3.74193199e+00 5.05304626e+00 -7.35983117e+00 6 -1.83435429e+01 -1.60840679e+01 1.62857256e+01 | -1.83435429e+01 -1.60840679e+01 1.62857256e+01 7 6.48835758e+00 2.58041675e+01 1.81176628e+01 | 6.48835758e+00 2.58041675e+01 1.81176628e+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)) = 123.669617092 2^p V(r_1,...,r_N) = 123.669617092 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 -3.66701887e+01 -1.73403329e+01 -3.61866440e+01 | -3.66701887e+01 -1.73403329e+01 -3.61866440e+01 1 2.79131349e+01 2.03118033e+01 -1.49078750e+01 | 2.79131349e+01 2.03118033e+01 -1.49078750e+01 2 4.17582862e+01 -3.35421977e+01 2.62130935e+01 | 4.17582862e+01 -3.35421977e+01 2.62130935e+01 3 -3.30012324e+01 3.05707274e+01 2.48814255e+01 | -3.30012324e+01 3.05707274e+01 2.48814255e+01 4 -3.66701887e+01 -1.73403329e+01 -3.61866440e+01 | -3.66701887e+01 -1.73403329e+01 -3.61866440e+01 5 2.79131349e+01 2.03118033e+01 -1.49078750e+01 | 2.79131349e+01 2.03118033e+01 -1.49078750e+01 6 4.17582862e+01 -3.35421977e+01 2.62130935e+01 | 4.17582862e+01 -3.35421977e+01 2.62130935e+01 7 -3.30012324e+01 3.05707274e+01 2.48814255e+01 | -3.30012324e+01 3.05707274e+01 2.48814255e+01 8 -3.66701887e+01 -1.73403329e+01 -3.61866440e+01 | -3.66701887e+01 -1.73403329e+01 -3.61866440e+01 9 2.79131349e+01 2.03118033e+01 -1.49078750e+01 | 2.79131349e+01 2.03118033e+01 -1.49078750e+01 10 4.17582862e+01 -3.35421977e+01 2.62130935e+01 | 4.17582862e+01 -3.35421977e+01 2.62130935e+01 11 -3.30012324e+01 3.05707274e+01 2.48814255e+01 | -3.30012324e+01 3.05707274e+01 2.48814255e+01 12 -3.66701887e+01 -1.73403329e+01 -3.61866440e+01 | -3.66701887e+01 -1.73403329e+01 -3.61866440e+01 13 2.79131349e+01 2.03118033e+01 -1.49078750e+01 | 2.79131349e+01 2.03118033e+01 -1.49078750e+01 14 4.17582862e+01 -3.35421977e+01 2.62130935e+01 | 4.17582862e+01 -3.35421977e+01 2.62130935e+01 15 -3.30012324e+01 3.05707274e+01 2.48814255e+01 | -3.30012324e+01 3.05707274e+01 2.48814255e+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)) = -14.0805480025 2^p V(r_1,...,r_N) = -14.0805480025 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 -8.30850828e+00 8.91888451e+00 -9.31756043e+00 | -8.30850828e+00 8.91888451e+00 -9.31756043e+00 1 1.09370998e+01 -4.11626927e+00 -6.44919964e+00 | 1.09370998e+01 -4.11626927e+00 -6.44919964e+00 2 5.98502001e+00 2.94632944e+00 2.23385555e+00 | 5.98502001e+00 2.94632944e+00 2.23385555e+00 3 -8.61361157e+00 -7.74894468e+00 1.35329045e+01 | -8.61361157e+00 -7.74894468e+00 1.35329045e+01 4 -8.30850828e+00 8.91888451e+00 -9.31756043e+00 | -8.30850828e+00 8.91888451e+00 -9.31756043e+00 5 1.09370998e+01 -4.11626927e+00 -6.44919964e+00 | 1.09370998e+01 -4.11626927e+00 -6.44919964e+00 6 5.98502001e+00 2.94632944e+00 2.23385555e+00 | 5.98502001e+00 2.94632944e+00 2.23385555e+00 7 -8.61361157e+00 -7.74894468e+00 1.35329045e+01 | -8.61361157e+00 -7.74894468e+00 1.35329045e+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)) = 5.26963555048 2^p V(r_1,...,r_N) = 5.26963555048 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 -1.62136068e+01 -1.09801886e+01 -7.44127123e+00 | -1.62136068e+01 -1.09801886e+01 -7.44127123e+00 1 1.27842933e+01 3.01442260e+01 1.75384156e+01 | 1.27842933e+01 3.01442260e+01 1.75384156e+01 2 8.02070679e+00 -2.79365187e+01 -1.34078849e+01 | 8.02070679e+00 -2.79365187e+01 -1.34078849e+01 3 -4.59139330e+00 8.77248138e+00 3.31074056e+00 | -4.59139330e+00 8.77248138e+00 3.31074056e+00 4 -1.62136068e+01 -1.09801886e+01 -7.44127123e+00 | -1.62136068e+01 -1.09801886e+01 -7.44127123e+00 5 1.27842933e+01 3.01442260e+01 1.75384156e+01 | 1.27842933e+01 3.01442260e+01 1.75384156e+01 6 8.02070679e+00 -2.79365187e+01 -1.34078849e+01 | 8.02070679e+00 -2.79365187e+01 -1.34078849e+01 7 -4.59139330e+00 8.77248138e+00 3.31074056e+00 | -4.59139330e+00 8.77248138e+00 3.31074056e+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)) = 1442.48363923 2^p V(r_1,...,r_N) = 1442.48363923 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 -7.12313232e+01 -3.19839907e+02 -1.32671744e+02 | -7.12313232e+01 -3.19839907e+02 -1.32671744e+02 1 1.33696304e+02 6.71403974e+01 -1.41055799e+02 | 1.33696304e+02 6.71403974e+01 -1.41055799e+02 2 5.60428082e+01 -8.85821304e+01 1.18871520e+02 | 5.60428082e+01 -8.85821304e+01 1.18871520e+02 3 -1.18507789e+02 3.41281640e+02 1.54856023e+02 | -1.18507789e+02 3.41281640e+02 1.54856023e+02 4 -7.12313232e+01 -3.19839907e+02 -1.32671744e+02 | -7.12313232e+01 -3.19839907e+02 -1.32671744e+02 5 1.33696304e+02 6.71403974e+01 -1.41055799e+02 | 1.33696304e+02 6.71403974e+01 -1.41055799e+02 6 5.60428082e+01 -8.85821304e+01 1.18871520e+02 | 5.60428082e+01 -8.85821304e+01 1.18871520e+02 7 -1.18507789e+02 3.41281640e+02 1.54856023e+02 | -1.18507789e+02 3.41281640e+02 1.54856023e+02 8 -7.12313232e+01 -3.19839907e+02 -1.32671744e+02 | -7.12313232e+01 -3.19839907e+02 -1.32671744e+02 9 1.33696304e+02 6.71403974e+01 -1.41055799e+02 | 1.33696304e+02 6.71403974e+01 -1.41055799e+02 10 5.60428082e+01 -8.85821304e+01 1.18871520e+02 | 5.60428082e+01 -8.85821304e+01 1.18871520e+02 11 -1.18507789e+02 3.41281640e+02 1.54856023e+02 | -1.18507789e+02 3.41281640e+02 1.54856023e+02 12 -7.12313232e+01 -3.19839907e+02 -1.32671744e+02 | -7.12313232e+01 -3.19839907e+02 -1.32671744e+02 13 1.33696304e+02 6.71403974e+01 -1.41055799e+02 | 1.33696304e+02 6.71403974e+01 -1.41055799e+02 14 5.60428082e+01 -8.85821304e+01 1.18871520e+02 | 5.60428082e+01 -8.85821304e+01 1.18871520e+02 15 -1.18507789e+02 3.41281640e+02 1.54856023e+02 | -1.18507789e+02 3.41281640e+02 1.54856023e+02 16 -7.12313232e+01 -3.19839907e+02 -1.32671744e+02 | -7.12313232e+01 -3.19839907e+02 -1.32671744e+02 17 1.33696304e+02 6.71403974e+01 -1.41055799e+02 | 1.33696304e+02 6.71403974e+01 -1.41055799e+02 18 5.60428082e+01 -8.85821304e+01 1.18871520e+02 | 5.60428082e+01 -8.85821304e+01 1.18871520e+02 19 -1.18507789e+02 3.41281640e+02 1.54856023e+02 | -1.18507789e+02 3.41281640e+02 1.54856023e+02 20 -7.12313232e+01 -3.19839907e+02 -1.32671744e+02 | -7.12313232e+01 -3.19839907e+02 -1.32671744e+02 21 1.33696304e+02 6.71403974e+01 -1.41055799e+02 | 1.33696304e+02 6.71403974e+01 -1.41055799e+02 22 5.60428082e+01 -8.85821304e+01 1.18871520e+02 | 5.60428082e+01 -8.85821304e+01 1.18871520e+02 23 -1.18507789e+02 3.41281640e+02 1.54856023e+02 | -1.18507789e+02 3.41281640e+02 1.54856023e+02 24 -7.12313232e+01 -3.19839907e+02 -1.32671744e+02 | -7.12313232e+01 -3.19839907e+02 -1.32671744e+02 25 1.33696304e+02 6.71403974e+01 -1.41055799e+02 | 1.33696304e+02 6.71403974e+01 -1.41055799e+02 26 5.60428082e+01 -8.85821304e+01 1.18871520e+02 | 5.60428082e+01 -8.85821304e+01 1.18871520e+02 27 -1.18507789e+02 3.41281640e+02 1.54856023e+02 | -1.18507789e+02 3.41281640e+02 1.54856023e+02 28 -7.12313232e+01 -3.19839907e+02 -1.32671744e+02 | -7.12313232e+01 -3.19839907e+02 -1.32671744e+02 29 1.33696304e+02 6.71403974e+01 -1.41055799e+02 | 1.33696304e+02 6.71403974e+01 -1.41055799e+02 30 5.60428082e+01 -8.85821304e+01 1.18871520e+02 | 5.60428082e+01 -8.85821304e+01 1.18871520e+02 31 -1.18507789e+02 3.41281640e+02 1.54856023e+02 | -1.18507789e+02 3.41281640e+02 1.54856023e+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)) = -29.0736147819 2^p V(r_1,...,r_N) = -29.0736147819 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 8.98756795e+00 -7.45813382e+00 -7.42819014e+00 | 8.98756795e+00 -7.45813382e+00 -7.42819014e+00 1 -1.25402480e+01 5.96993336e+00 -7.81732655e+00 | -1.25402480e+01 5.96993336e+00 -7.81732655e+00 2 1.68324248e+00 4.84277973e+00 9.92967071e+00 | 1.68324248e+00 4.84277973e+00 9.92967071e+00 3 1.86943760e+00 -3.35457928e+00 5.31584598e+00 | 1.86943760e+00 -3.35457928e+00 5.31584598e+00 4 8.98756795e+00 -7.45813382e+00 -7.42819014e+00 | 8.98756795e+00 -7.45813382e+00 -7.42819014e+00 5 -1.25402480e+01 5.96993336e+00 -7.81732655e+00 | -1.25402480e+01 5.96993336e+00 -7.81732655e+00 6 1.68324248e+00 4.84277973e+00 9.92967071e+00 | 1.68324248e+00 4.84277973e+00 9.92967071e+00 7 1.86943760e+00 -3.35457928e+00 5.31584598e+00 | 1.86943760e+00 -3.35457928e+00 5.31584598e+00 8 8.98756795e+00 -7.45813382e+00 -7.42819014e+00 | 8.98756795e+00 -7.45813382e+00 -7.42819014e+00 9 -1.25402480e+01 5.96993336e+00 -7.81732655e+00 | -1.25402480e+01 5.96993336e+00 -7.81732655e+00 10 1.68324248e+00 4.84277973e+00 9.92967071e+00 | 1.68324248e+00 4.84277973e+00 9.92967071e+00 11 1.86943760e+00 -3.35457928e+00 5.31584598e+00 | 1.86943760e+00 -3.35457928e+00 5.31584598e+00 12 8.98756795e+00 -7.45813382e+00 -7.42819014e+00 | 8.98756795e+00 -7.45813382e+00 -7.42819014e+00 13 -1.25402480e+01 5.96993336e+00 -7.81732655e+00 | -1.25402480e+01 5.96993336e+00 -7.81732655e+00 14 1.68324248e+00 4.84277973e+00 9.92967071e+00 | 1.68324248e+00 4.84277973e+00 9.92967071e+00 15 1.86943760e+00 -3.35457928e+00 5.31584598e+00 | 1.86943760e+00 -3.35457928e+00 5.31584598e+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)) = -13.9491063025 2^p V(r_1,...,r_N) = -13.9491063025 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 -5.41029794e+00 -7.79240961e+00 6.79147775e+00 | -5.41029794e+00 -7.79240961e+00 6.79147775e+00 1 4.61318618e+00 2.10309336e+01 1.07407714e+01 | 4.61318618e+00 2.10309336e+01 1.07407714e+01 2 5.46194301e+00 -1.49178964e+01 -1.30369255e+01 | 5.46194301e+00 -1.49178964e+01 -1.30369255e+01 3 -4.66483124e+00 1.67937237e+00 -4.49532369e+00 | -4.66483124e+00 1.67937237e+00 -4.49532369e+00 4 -5.41029794e+00 -7.79240961e+00 6.79147775e+00 | -5.41029794e+00 -7.79240961e+00 6.79147775e+00 5 4.61318618e+00 2.10309336e+01 1.07407714e+01 | 4.61318618e+00 2.10309336e+01 1.07407714e+01 6 5.46194301e+00 -1.49178964e+01 -1.30369255e+01 | 5.46194301e+00 -1.49178964e+01 -1.30369255e+01 7 -4.66483124e+00 1.67937237e+00 -4.49532369e+00 | -4.66483124e+00 1.67937237e+00 -4.49532369e+00 8 -5.41029794e+00 -7.79240961e+00 6.79147775e+00 | -5.41029794e+00 -7.79240961e+00 6.79147775e+00 9 4.61318618e+00 2.10309336e+01 1.07407714e+01 | 4.61318618e+00 2.10309336e+01 1.07407714e+01 10 5.46194301e+00 -1.49178964e+01 -1.30369255e+01 | 5.46194301e+00 -1.49178964e+01 -1.30369255e+01 11 -4.66483124e+00 1.67937237e+00 -4.49532369e+00 | -4.66483124e+00 1.67937237e+00 -4.49532369e+00 12 -5.41029794e+00 -7.79240961e+00 6.79147775e+00 | -5.41029794e+00 -7.79240961e+00 6.79147775e+00 13 4.61318618e+00 2.10309336e+01 1.07407714e+01 | 4.61318618e+00 2.10309336e+01 1.07407714e+01 14 5.46194301e+00 -1.49178964e+01 -1.30369255e+01 | 5.46194301e+00 -1.49178964e+01 -1.30369255e+01 15 -4.66483124e+00 1.67937237e+00 -4.49532369e+00 | -4.66483124e+00 1.67937237e+00 -4.49532369e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 11.6989856791 2^p V(r_1,...,r_N) = 11.6989856791 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 -1.07255982e+01 -1.06831684e+01 -3.39506964e+01 | -1.07255982e+01 -1.06831684e+01 -3.39506964e+01 1 5.11055000e+00 1.76197555e+01 -1.33930888e+01 | 5.11055000e+00 1.76197555e+01 -1.33930888e+01 2 7.10282612e+00 -1.22984789e+01 4.16033297e+01 | 7.10282612e+00 -1.22984789e+01 4.16033297e+01 3 -1.48777797e+00 5.36189170e+00 5.74045554e+00 | -1.48777797e+00 5.36189170e+00 5.74045554e+00 4 -1.07255982e+01 -1.06831684e+01 -3.39506964e+01 | -1.07255982e+01 -1.06831684e+01 -3.39506964e+01 5 5.11055000e+00 1.76197555e+01 -1.33930888e+01 | 5.11055000e+00 1.76197555e+01 -1.33930888e+01 6 7.10282612e+00 -1.22984789e+01 4.16033297e+01 | 7.10282612e+00 -1.22984789e+01 4.16033297e+01 7 -1.48777797e+00 5.36189170e+00 5.74045554e+00 | -1.48777797e+00 5.36189170e+00 5.74045554e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 9.26632734307 2^p V(r_1,...,r_N) = 9.26632734307 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 -7.54408258e+00 1.14396428e+01 1.08098866e+01 | -7.54408258e+00 1.14396428e+01 1.08098866e+01 1 1.70555984e+01 -1.30830917e+00 1.24160542e+01 | 1.70555984e+01 -1.30830917e+00 1.24160542e+01 2 1.73888100e+01 5.97022344e+00 -3.43920354e+00 | 1.73888100e+01 5.97022344e+00 -3.43920354e+00 3 -2.69003258e+01 -1.61015571e+01 -1.97867373e+01 | -2.69003258e+01 -1.61015571e+01 -1.97867373e+01 4 -7.54408258e+00 1.14396428e+01 1.08098866e+01 | -7.54408258e+00 1.14396428e+01 1.08098866e+01 5 1.70555984e+01 -1.30830917e+00 1.24160542e+01 | 1.70555984e+01 -1.30830917e+00 1.24160542e+01 6 1.73888100e+01 5.97022344e+00 -3.43920354e+00 | 1.73888100e+01 5.97022344e+00 -3.43920354e+00 7 -2.69003258e+01 -1.61015571e+01 -1.97867373e+01 | -2.69003258e+01 -1.61015571e+01 -1.97867373e+01 8 -7.54408258e+00 1.14396428e+01 1.08098866e+01 | -7.54408258e+00 1.14396428e+01 1.08098866e+01 9 1.70555984e+01 -1.30830917e+00 1.24160542e+01 | 1.70555984e+01 -1.30830917e+00 1.24160542e+01 10 1.73888100e+01 5.97022344e+00 -3.43920354e+00 | 1.73888100e+01 5.97022344e+00 -3.43920354e+00 11 -2.69003258e+01 -1.61015571e+01 -1.97867373e+01 | -2.69003258e+01 -1.61015571e+01 -1.97867373e+01 12 -7.54408258e+00 1.14396428e+01 1.08098866e+01 | -7.54408258e+00 1.14396428e+01 1.08098866e+01 13 1.70555984e+01 -1.30830917e+00 1.24160542e+01 | 1.70555984e+01 -1.30830917e+00 1.24160542e+01 14 1.73888100e+01 5.97022344e+00 -3.43920354e+00 | 1.73888100e+01 5.97022344e+00 -3.43920354e+00 15 -2.69003258e+01 -1.61015571e+01 -1.97867373e+01 | -2.69003258e+01 -1.61015571e+01 -1.97867373e+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)) = -6.08666256489 2^p V(r_1,...,r_N) = -6.08666256489 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 -7.15473747e+00 -5.97581661e+00 -1.99219193e+01 | -7.15473747e+00 -5.97581661e+00 -1.99219193e+01 1 1.66251532e+00 3.61032991e+00 -6.36844335e+00 | 1.66251532e+00 3.61032991e+00 -6.36844335e+00 2 7.61546017e+00 -1.81069905e+00 9.30005111e+00 | 7.61546017e+00 -1.81069905e+00 9.30005111e+00 3 -2.12323802e+00 4.17618575e+00 1.69903115e+01 | -2.12323802e+00 4.17618575e+00 1.69903115e+01 4 -7.15473747e+00 -5.97581661e+00 -1.99219193e+01 | -7.15473747e+00 -5.97581661e+00 -1.99219193e+01 5 1.66251532e+00 3.61032991e+00 -6.36844335e+00 | 1.66251532e+00 3.61032991e+00 -6.36844335e+00 6 7.61546017e+00 -1.81069905e+00 9.30005111e+00 | 7.61546017e+00 -1.81069905e+00 9.30005111e+00 7 -2.12323802e+00 4.17618575e+00 1.69903115e+01 | -2.12323802e+00 4.17618575e+00 1.69903115e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -4.20789792371 2^p V(r_1,...,r_N) = -4.20789792371 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 -7.65346040e+00 -1.95188171e+01 -8.28640148e+00 | -7.65346040e+00 -1.95188171e+01 -8.28640148e+00 1 1.72688746e+00 3.11882134e+00 1.93600056e+00 | 1.72688746e+00 3.11882134e+00 1.93600056e+00 2 2.43746005e+00 -2.62286884e+00 3.33999658e+00 | 2.43746005e+00 -2.62286884e+00 3.33999658e+00 3 3.48911289e+00 1.90228646e+01 3.01040434e+00 | 3.48911289e+00 1.90228646e+01 3.01040434e+00 4 -7.65346040e+00 -1.95188171e+01 -8.28640148e+00 | -7.65346040e+00 -1.95188171e+01 -8.28640148e+00 5 1.72688746e+00 3.11882134e+00 1.93600056e+00 | 1.72688746e+00 3.11882134e+00 1.93600056e+00 6 2.43746005e+00 -2.62286884e+00 3.33999658e+00 | 2.43746005e+00 -2.62286884e+00 3.33999658e+00 7 3.48911289e+00 1.90228646e+01 3.01040434e+00 | 3.48911289e+00 1.90228646e+01 3.01040434e+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.