!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 Supported species : C H N O 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)) = -91.48433909680871 2^p V(r_1,...,r_N) = -91.48433909681127 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 -2.76835729e+00 8.85724615e+00 5.19453396e+00 | -2.76835729e+00 8.85724615e+00 5.19453396e+00 1 1.28309758e+01 -7.33073524e+00 -5.29472941e+00 | 1.28309758e+01 -7.33073524e+00 -5.29472941e+00 2 -3.76298195e+00 -6.59654152e+00 7.37415429e+00 | -3.76298195e+00 -6.59654152e+00 7.37415429e+00 3 -6.29963655e+00 5.07003061e+00 -7.27395884e+00 | -6.29963655e+00 5.07003061e+00 -7.27395884e+00 4 -2.76835729e+00 8.85724615e+00 5.19453396e+00 | -2.76835729e+00 8.85724615e+00 5.19453396e+00 5 1.28309758e+01 -7.33073524e+00 -5.29472941e+00 | 1.28309758e+01 -7.33073524e+00 -5.29472941e+00 6 -3.76298195e+00 -6.59654152e+00 7.37415429e+00 | -3.76298195e+00 -6.59654152e+00 7.37415429e+00 7 -6.29963655e+00 5.07003061e+00 -7.27395884e+00 | -6.29963655e+00 5.07003061e+00 -7.27395884e+00 8 -2.76835729e+00 8.85724615e+00 5.19453396e+00 | -2.76835729e+00 8.85724615e+00 5.19453396e+00 9 1.28309758e+01 -7.33073524e+00 -5.29472941e+00 | 1.28309758e+01 -7.33073524e+00 -5.29472941e+00 10 -3.76298195e+00 -6.59654152e+00 7.37415429e+00 | -3.76298195e+00 -6.59654152e+00 7.37415429e+00 11 -6.29963655e+00 5.07003061e+00 -7.27395884e+00 | -6.29963655e+00 5.07003061e+00 -7.27395884e+00 12 -2.76835729e+00 8.85724615e+00 5.19453396e+00 | -2.76835729e+00 8.85724615e+00 5.19453396e+00 13 1.28309758e+01 -7.33073524e+00 -5.29472941e+00 | 1.28309758e+01 -7.33073524e+00 -5.29472941e+00 14 -3.76298195e+00 -6.59654152e+00 7.37415429e+00 | -3.76298195e+00 -6.59654152e+00 7.37415429e+00 15 -6.29963655e+00 5.07003061e+00 -7.27395884e+00 | -6.29963655e+00 5.07003061e+00 -7.27395884e+00 16 -2.76835729e+00 8.85724615e+00 5.19453396e+00 | -2.76835729e+00 8.85724615e+00 5.19453396e+00 17 1.28309758e+01 -7.33073524e+00 -5.29472941e+00 | 1.28309758e+01 -7.33073524e+00 -5.29472941e+00 18 -3.76298195e+00 -6.59654152e+00 7.37415429e+00 | -3.76298195e+00 -6.59654152e+00 7.37415429e+00 19 -6.29963655e+00 5.07003061e+00 -7.27395884e+00 | -6.29963655e+00 5.07003061e+00 -7.27395884e+00 20 -2.76835729e+00 8.85724615e+00 5.19453396e+00 | -2.76835729e+00 8.85724615e+00 5.19453396e+00 21 1.28309758e+01 -7.33073524e+00 -5.29472941e+00 | 1.28309758e+01 -7.33073524e+00 -5.29472941e+00 22 -3.76298195e+00 -6.59654152e+00 7.37415429e+00 | -3.76298195e+00 -6.59654152e+00 7.37415429e+00 23 -6.29963655e+00 5.07003061e+00 -7.27395884e+00 | -6.29963655e+00 5.07003061e+00 -7.27395884e+00 24 -2.76835729e+00 8.85724615e+00 5.19453396e+00 | -2.76835729e+00 8.85724615e+00 5.19453396e+00 25 1.28309758e+01 -7.33073524e+00 -5.29472941e+00 | 1.28309758e+01 -7.33073524e+00 -5.29472941e+00 26 -3.76298195e+00 -6.59654152e+00 7.37415429e+00 | -3.76298195e+00 -6.59654152e+00 7.37415429e+00 27 -6.29963655e+00 5.07003061e+00 -7.27395884e+00 | -6.29963655e+00 5.07003061e+00 -7.27395884e+00 28 -2.76835729e+00 8.85724615e+00 5.19453396e+00 | -2.76835729e+00 8.85724615e+00 5.19453396e+00 29 1.28309758e+01 -7.33073524e+00 -5.29472941e+00 | 1.28309758e+01 -7.33073524e+00 -5.29472941e+00 30 -3.76298195e+00 -6.59654152e+00 7.37415429e+00 | -3.76298195e+00 -6.59654152e+00 7.37415429e+00 31 -6.29963655e+00 5.07003061e+00 -7.27395884e+00 | -6.29963655e+00 5.07003061e+00 -7.27395884e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -44.02506517637519 2^p V(r_1,...,r_N) = -44.02506517632694 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 -4.77954622e+00 1.90484040e+00 4.89866787e+00 | -4.77954622e+00 1.90484040e+00 4.89866787e+00 1 9.10228894e-01 -9.83915182e+00 9.66207297e+00 | 9.10228894e-01 -9.83915182e+00 9.66207297e+00 2 -1.74392207e+00 8.48468000e+00 -1.01112784e+01 | -1.74392207e+00 8.48468000e+00 -1.01112784e+01 3 5.61323940e+00 -5.50368575e-01 -4.44946244e+00 | 5.61323940e+00 -5.50368575e-01 -4.44946244e+00 4 -4.77954622e+00 1.90484040e+00 4.89866787e+00 | -4.77954622e+00 1.90484040e+00 4.89866787e+00 5 9.10228894e-01 -9.83915182e+00 9.66207297e+00 | 9.10228894e-01 -9.83915182e+00 9.66207297e+00 6 -1.74392207e+00 8.48468000e+00 -1.01112784e+01 | -1.74392207e+00 8.48468000e+00 -1.01112784e+01 7 5.61323940e+00 -5.50368575e-01 -4.44946244e+00 | 5.61323940e+00 -5.50368575e-01 -4.44946244e+00 8 -4.77954622e+00 1.90484040e+00 4.89866787e+00 | -4.77954622e+00 1.90484040e+00 4.89866787e+00 9 9.10228894e-01 -9.83915182e+00 9.66207297e+00 | 9.10228894e-01 -9.83915182e+00 9.66207297e+00 10 -1.74392207e+00 8.48468000e+00 -1.01112784e+01 | -1.74392207e+00 8.48468000e+00 -1.01112784e+01 11 5.61323940e+00 -5.50368575e-01 -4.44946244e+00 | 5.61323940e+00 -5.50368575e-01 -4.44946244e+00 12 -4.77954622e+00 1.90484040e+00 4.89866787e+00 | -4.77954622e+00 1.90484040e+00 4.89866787e+00 13 9.10228894e-01 -9.83915182e+00 9.66207297e+00 | 9.10228894e-01 -9.83915182e+00 9.66207297e+00 14 -1.74392207e+00 8.48468000e+00 -1.01112784e+01 | -1.74392207e+00 8.48468000e+00 -1.01112784e+01 15 5.61323940e+00 -5.50368575e-01 -4.44946244e+00 | 5.61323940e+00 -5.50368575e-01 -4.44946244e+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)) = -48.20640283234482 2^p V(r_1,...,r_N) = -48.20640283234553 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 -4.04969076e+00 7.22473664e+00 8.19646491e+00 | -4.04969076e+00 7.22473664e+00 8.19646491e+00 1 8.37816002e+00 -4.31060856e+00 1.80312787e+00 | 8.37816002e+00 -4.31060856e+00 1.80312787e+00 2 7.41996209e+00 7.43827385e+00 -6.90233758e+00 | 7.41996209e+00 7.43827385e+00 -6.90233758e+00 3 -1.17484313e+01 -1.03524019e+01 -3.09725520e+00 | -1.17484313e+01 -1.03524019e+01 -3.09725520e+00 4 -4.04969076e+00 7.22473664e+00 8.19646491e+00 | -4.04969076e+00 7.22473664e+00 8.19646491e+00 5 8.37816002e+00 -4.31060856e+00 1.80312787e+00 | 8.37816002e+00 -4.31060856e+00 1.80312787e+00 6 7.41996209e+00 7.43827385e+00 -6.90233758e+00 | 7.41996209e+00 7.43827385e+00 -6.90233758e+00 7 -1.17484313e+01 -1.03524019e+01 -3.09725520e+00 | -1.17484313e+01 -1.03524019e+01 -3.09725520e+00 8 -4.04969076e+00 7.22473664e+00 8.19646491e+00 | -4.04969076e+00 7.22473664e+00 8.19646491e+00 9 8.37816002e+00 -4.31060856e+00 1.80312787e+00 | 8.37816002e+00 -4.31060856e+00 1.80312787e+00 10 7.41996209e+00 7.43827385e+00 -6.90233758e+00 | 7.41996209e+00 7.43827385e+00 -6.90233758e+00 11 -1.17484313e+01 -1.03524019e+01 -3.09725520e+00 | -1.17484313e+01 -1.03524019e+01 -3.09725520e+00 12 -4.04969076e+00 7.22473664e+00 8.19646491e+00 | -4.04969076e+00 7.22473664e+00 8.19646491e+00 13 8.37816002e+00 -4.31060856e+00 1.80312787e+00 | 8.37816002e+00 -4.31060856e+00 1.80312787e+00 14 7.41996209e+00 7.43827385e+00 -6.90233758e+00 | 7.41996209e+00 7.43827385e+00 -6.90233758e+00 15 -1.17484313e+01 -1.03524019e+01 -3.09725520e+00 | -1.17484313e+01 -1.03524019e+01 -3.09725520e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -25.051482048419256 2^p V(r_1,...,r_N) = -25.05148204841924 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 -1.65091460e+00 9.73143029e+00 8.95393330e+00 | -1.65091460e+00 9.73143029e+00 8.95393330e+00 1 2.91955443e+00 -4.76831304e+00 5.42381292e+00 | 2.91955443e+00 -4.76831304e+00 5.42381292e+00 2 -1.32174962e+01 1.22534505e+01 -5.67897525e+00 | -1.32174962e+01 1.22534505e+01 -5.67897525e+00 3 1.19488564e+01 -1.72165677e+01 -8.69877097e+00 | 1.19488564e+01 -1.72165677e+01 -8.69877097e+00 4 -1.65091460e+00 9.73143029e+00 8.95393330e+00 | -1.65091460e+00 9.73143029e+00 8.95393330e+00 5 2.91955443e+00 -4.76831304e+00 5.42381292e+00 | 2.91955443e+00 -4.76831304e+00 5.42381292e+00 6 -1.32174962e+01 1.22534505e+01 -5.67897525e+00 | -1.32174962e+01 1.22534505e+01 -5.67897525e+00 7 1.19488564e+01 -1.72165677e+01 -8.69877097e+00 | 1.19488564e+01 -1.72165677e+01 -8.69877097e+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)) = -42.37793202554979 2^p V(r_1,...,r_N) = -42.3779320255501 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 5.45145751e+00 -4.56815079e+00 1.00579805e+01 | 5.45145751e+00 -4.56815079e+00 1.00579805e+01 1 -5.11470401e+00 4.72687525e+00 -8.57791190e+00 | -5.11470401e+00 4.72687525e+00 -8.57791190e+00 2 -3.60778146e+00 1.54496949e+00 4.40960412e+00 | -3.60778146e+00 1.54496949e+00 4.40960412e+00 3 3.27102796e+00 -1.70369395e+00 -5.88967271e+00 | 3.27102796e+00 -1.70369395e+00 -5.88967271e+00 4 5.45145751e+00 -4.56815079e+00 1.00579805e+01 | 5.45145751e+00 -4.56815079e+00 1.00579805e+01 5 -5.11470401e+00 4.72687525e+00 -8.57791190e+00 | -5.11470401e+00 4.72687525e+00 -8.57791190e+00 6 -3.60778146e+00 1.54496949e+00 4.40960412e+00 | -3.60778146e+00 1.54496949e+00 4.40960412e+00 7 3.27102796e+00 -1.70369395e+00 -5.88967271e+00 | 3.27102796e+00 -1.70369395e+00 -5.88967271e+00 8 5.45145751e+00 -4.56815079e+00 1.00579805e+01 | 5.45145751e+00 -4.56815079e+00 1.00579805e+01 9 -5.11470401e+00 4.72687525e+00 -8.57791190e+00 | -5.11470401e+00 4.72687525e+00 -8.57791190e+00 10 -3.60778146e+00 1.54496949e+00 4.40960412e+00 | -3.60778146e+00 1.54496949e+00 4.40960412e+00 11 3.27102796e+00 -1.70369395e+00 -5.88967271e+00 | 3.27102796e+00 -1.70369395e+00 -5.88967271e+00 12 5.45145751e+00 -4.56815079e+00 1.00579805e+01 | 5.45145751e+00 -4.56815079e+00 1.00579805e+01 13 -5.11470401e+00 4.72687525e+00 -8.57791190e+00 | -5.11470401e+00 4.72687525e+00 -8.57791190e+00 14 -3.60778146e+00 1.54496949e+00 4.40960412e+00 | -3.60778146e+00 1.54496949e+00 4.40960412e+00 15 3.27102796e+00 -1.70369395e+00 -5.88967271e+00 | 3.27102796e+00 -1.70369395e+00 -5.88967271e+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)) = -23.467428878593722 2^p V(r_1,...,r_N) = -23.467428878593637 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 7.32076775e+00 -1.89989556e+00 9.26858294e+00 | 7.32076775e+00 -1.89989556e+00 9.26858294e+00 1 -6.74371335e+00 8.31582884e+00 9.57151545e+00 | -6.74371335e+00 8.31582884e+00 9.57151545e+00 2 -7.72757817e+00 -4.62000151e+00 -1.31006542e+01 | -7.72757817e+00 -4.62000151e+00 -1.31006542e+01 3 7.15052377e+00 -1.79593178e+00 -5.73944421e+00 | 7.15052377e+00 -1.79593178e+00 -5.73944421e+00 4 7.32076775e+00 -1.89989556e+00 9.26858294e+00 | 7.32076775e+00 -1.89989556e+00 9.26858294e+00 5 -6.74371335e+00 8.31582884e+00 9.57151545e+00 | -6.74371335e+00 8.31582884e+00 9.57151545e+00 6 -7.72757817e+00 -4.62000151e+00 -1.31006542e+01 | -7.72757817e+00 -4.62000151e+00 -1.31006542e+01 7 7.15052377e+00 -1.79593178e+00 -5.73944421e+00 | 7.15052377e+00 -1.79593178e+00 -5.73944421e+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)) = -26.26769721501236 2^p V(r_1,...,r_N) = -26.267697215012394 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 1.22169092e+01 5.72105620e+00 -8.57518232e+00 | 1.22169092e+01 5.72105620e+00 -8.57518232e+00 1 -6.86028982e+00 -5.20454400e+00 -3.88347288e+00 | -6.86028982e+00 -5.20454400e+00 -3.88347288e+00 2 -1.39224864e+01 9.94646629e+00 8.86338261e+00 | -1.39224864e+01 9.94646629e+00 8.86338261e+00 3 8.56586699e+00 -1.04629785e+01 3.59527259e+00 | 8.56586699e+00 -1.04629785e+01 3.59527259e+00 4 1.22169092e+01 5.72105620e+00 -8.57518232e+00 | 1.22169092e+01 5.72105620e+00 -8.57518232e+00 5 -6.86028982e+00 -5.20454400e+00 -3.88347288e+00 | -6.86028982e+00 -5.20454400e+00 -3.88347288e+00 6 -1.39224864e+01 9.94646629e+00 8.86338261e+00 | -1.39224864e+01 9.94646629e+00 8.86338261e+00 7 8.56586699e+00 -1.04629785e+01 3.59527259e+00 | 8.56586699e+00 -1.04629785e+01 3.59527259e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTT (Configuration in file "config-H-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)) = -1.2089784631462905 2^p V(r_1,...,r_N) = -1.2089784629642613 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 1.41903972e+00 6.47948595e-02 1.82901508e+00 | 1.41903972e+00 6.47948595e-02 1.82901508e+00 1 -4.42148573e-02 -4.20111018e-03 -2.69351717e-02 | -4.42148573e-02 -4.20111018e-03 -2.69351717e-02 2 -1.41783550e+00 -2.26233029e-01 -1.49265621e+00 | -1.41783550e+00 -2.26233029e-01 -1.49265621e+00 3 4.30106433e-02 1.65639280e-01 -3.09423690e-01 | 4.30106433e-02 1.65639280e-01 -3.09423690e-01 4 1.41903972e+00 6.47948595e-02 1.82901508e+00 | 1.41903972e+00 6.47948595e-02 1.82901508e+00 5 -4.42148573e-02 -4.20111018e-03 -2.69351717e-02 | -4.42148573e-02 -4.20111018e-03 -2.69351717e-02 6 -1.41783550e+00 -2.26233029e-01 -1.49265621e+00 | -1.41783550e+00 -2.26233029e-01 -1.49265621e+00 7 4.30106433e-02 1.65639280e-01 -3.09423690e-01 | 4.30106433e-02 1.65639280e-01 -3.09423690e-01 8 1.41903972e+00 6.47948595e-02 1.82901508e+00 | 1.41903972e+00 6.47948595e-02 1.82901508e+00 9 -4.42148573e-02 -4.20111018e-03 -2.69351717e-02 | -4.42148573e-02 -4.20111018e-03 -2.69351717e-02 10 -1.41783550e+00 -2.26233029e-01 -1.49265621e+00 | -1.41783550e+00 -2.26233029e-01 -1.49265621e+00 11 4.30106433e-02 1.65639280e-01 -3.09423690e-01 | 4.30106433e-02 1.65639280e-01 -3.09423690e-01 12 1.41903972e+00 6.47948595e-02 1.82901508e+00 | 1.41903972e+00 6.47948595e-02 1.82901508e+00 13 -4.42148573e-02 -4.20111018e-03 -2.69351717e-02 | -4.42148573e-02 -4.20111018e-03 -2.69351717e-02 14 -1.41783550e+00 -2.26233029e-01 -1.49265621e+00 | -1.41783550e+00 -2.26233029e-01 -1.49265621e+00 15 4.30106433e-02 1.65639280e-01 -3.09423690e-01 | 4.30106433e-02 1.65639280e-01 -3.09423690e-01 16 1.41903972e+00 6.47948595e-02 1.82901508e+00 | 1.41903972e+00 6.47948595e-02 1.82901508e+00 17 -4.42148573e-02 -4.20111018e-03 -2.69351717e-02 | -4.42148573e-02 -4.20111018e-03 -2.69351717e-02 18 -1.41783550e+00 -2.26233029e-01 -1.49265621e+00 | -1.41783550e+00 -2.26233029e-01 -1.49265621e+00 19 4.30106433e-02 1.65639280e-01 -3.09423690e-01 | 4.30106433e-02 1.65639280e-01 -3.09423690e-01 20 1.41903972e+00 6.47948595e-02 1.82901508e+00 | 1.41903972e+00 6.47948595e-02 1.82901508e+00 21 -4.42148573e-02 -4.20111018e-03 -2.69351717e-02 | -4.42148573e-02 -4.20111018e-03 -2.69351717e-02 22 -1.41783550e+00 -2.26233029e-01 -1.49265621e+00 | -1.41783550e+00 -2.26233029e-01 -1.49265621e+00 23 4.30106433e-02 1.65639280e-01 -3.09423690e-01 | 4.30106433e-02 1.65639280e-01 -3.09423690e-01 24 1.41903972e+00 6.47948595e-02 1.82901508e+00 | 1.41903972e+00 6.47948595e-02 1.82901508e+00 25 -4.42148573e-02 -4.20111018e-03 -2.69351717e-02 | -4.42148573e-02 -4.20111018e-03 -2.69351717e-02 26 -1.41783550e+00 -2.26233029e-01 -1.49265621e+00 | -1.41783550e+00 -2.26233029e-01 -1.49265621e+00 27 4.30106433e-02 1.65639280e-01 -3.09423690e-01 | 4.30106433e-02 1.65639280e-01 -3.09423690e-01 28 1.41903972e+00 6.47948595e-02 1.82901508e+00 | 1.41903972e+00 6.47948595e-02 1.82901508e+00 29 -4.42148573e-02 -4.20111018e-03 -2.69351717e-02 | -4.42148573e-02 -4.20111018e-03 -2.69351717e-02 30 -1.41783550e+00 -2.26233029e-01 -1.49265621e+00 | -1.41783550e+00 -2.26233029e-01 -1.49265621e+00 31 4.30106433e-02 1.65639280e-01 -3.09423690e-01 | 4.30106433e-02 1.65639280e-01 -3.09423690e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTF (Configuration in file "config-H-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.76490189730227 2^p V(r_1,...,r_N) = -3.764901897302271 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.35060853e-01 -6.79359178e-01 1.58857107e+00 | 9.35060853e-01 -6.79359178e-01 1.58857107e+00 1 -1.34970840e+00 -2.69045687e+00 4.01802931e+00 | -1.34970840e+00 -2.69045687e+00 4.01802931e+00 2 -4.18452593e-01 2.99120842e+00 -4.48607045e+00 | -4.18452593e-01 2.99120842e+00 -4.48607045e+00 3 8.33100139e-01 3.78607629e-01 -1.12052994e+00 | 8.33100139e-01 3.78607629e-01 -1.12052994e+00 4 9.35060853e-01 -6.79359178e-01 1.58857107e+00 | 9.35060853e-01 -6.79359178e-01 1.58857107e+00 5 -1.34970840e+00 -2.69045687e+00 4.01802931e+00 | -1.34970840e+00 -2.69045687e+00 4.01802931e+00 6 -4.18452593e-01 2.99120842e+00 -4.48607045e+00 | -4.18452593e-01 2.99120842e+00 -4.48607045e+00 7 8.33100139e-01 3.78607629e-01 -1.12052994e+00 | 8.33100139e-01 3.78607629e-01 -1.12052994e+00 8 9.35060853e-01 -6.79359178e-01 1.58857107e+00 | 9.35060853e-01 -6.79359178e-01 1.58857107e+00 9 -1.34970840e+00 -2.69045687e+00 4.01802931e+00 | -1.34970840e+00 -2.69045687e+00 4.01802931e+00 10 -4.18452593e-01 2.99120842e+00 -4.48607045e+00 | -4.18452593e-01 2.99120842e+00 -4.48607045e+00 11 8.33100139e-01 3.78607629e-01 -1.12052994e+00 | 8.33100139e-01 3.78607629e-01 -1.12052994e+00 12 9.35060853e-01 -6.79359178e-01 1.58857107e+00 | 9.35060853e-01 -6.79359178e-01 1.58857107e+00 13 -1.34970840e+00 -2.69045687e+00 4.01802931e+00 | -1.34970840e+00 -2.69045687e+00 4.01802931e+00 14 -4.18452593e-01 2.99120842e+00 -4.48607045e+00 | -4.18452593e-01 2.99120842e+00 -4.48607045e+00 15 8.33100139e-01 3.78607629e-01 -1.12052994e+00 | 8.33100139e-01 3.78607629e-01 -1.12052994e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFT (Configuration in file "config-H-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)) = -0.06759423087933866 2^p V(r_1,...,r_N) = -0.06759423087933786 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 -8.02279265e-01 5.30637244e-01 -6.05499678e-01 | -8.02279265e-01 5.30637244e-01 -6.05499678e-01 1 2.77003767e-01 -6.04527313e-01 -1.18781431e-02 | 2.77003767e-01 -6.04527313e-01 -1.18781431e-02 2 5.14891561e-01 3.62970825e-02 5.53790299e-01 | 5.14891561e-01 3.62970825e-02 5.53790299e-01 3 1.03839364e-02 3.75929858e-02 6.35875218e-02 | 1.03839364e-02 3.75929858e-02 6.35875218e-02 4 -8.02279265e-01 5.30637244e-01 -6.05499678e-01 | -8.02279265e-01 5.30637244e-01 -6.05499678e-01 5 2.77003767e-01 -6.04527313e-01 -1.18781431e-02 | 2.77003767e-01 -6.04527313e-01 -1.18781431e-02 6 5.14891561e-01 3.62970825e-02 5.53790299e-01 | 5.14891561e-01 3.62970825e-02 5.53790299e-01 7 1.03839364e-02 3.75929858e-02 6.35875218e-02 | 1.03839364e-02 3.75929858e-02 6.35875218e-02 8 -8.02279265e-01 5.30637244e-01 -6.05499678e-01 | -8.02279265e-01 5.30637244e-01 -6.05499678e-01 9 2.77003767e-01 -6.04527313e-01 -1.18781431e-02 | 2.77003767e-01 -6.04527313e-01 -1.18781431e-02 10 5.14891561e-01 3.62970825e-02 5.53790299e-01 | 5.14891561e-01 3.62970825e-02 5.53790299e-01 11 1.03839364e-02 3.75929858e-02 6.35875218e-02 | 1.03839364e-02 3.75929858e-02 6.35875218e-02 12 -8.02279265e-01 5.30637244e-01 -6.05499678e-01 | -8.02279265e-01 5.30637244e-01 -6.05499678e-01 13 2.77003767e-01 -6.04527313e-01 -1.18781431e-02 | 2.77003767e-01 -6.04527313e-01 -1.18781431e-02 14 5.14891561e-01 3.62970825e-02 5.53790299e-01 | 5.14891561e-01 3.62970825e-02 5.53790299e-01 15 1.03839364e-02 3.75929858e-02 6.35875218e-02 | 1.03839364e-02 3.75929858e-02 6.35875218e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFF (Configuration in file "config-H-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)) = -0.21529416308763516 2^p V(r_1,...,r_N) = -0.215294163087636 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 8.17639242e-01 5.66515257e-01 1.84366052e-01 | 8.17639242e-01 5.66515257e-01 1.84366052e-01 1 -8.78757493e-01 -4.73473303e-01 5.37817407e-01 | -8.78757493e-01 -4.73473303e-01 5.37817407e-01 2 -9.77455740e-01 9.84584787e-01 -5.89932362e-01 | -9.77455740e-01 9.84584787e-01 -5.89932362e-01 3 1.03857399e+00 -1.07762674e+00 -1.32251097e-01 | 1.03857399e+00 -1.07762674e+00 -1.32251097e-01 4 8.17639242e-01 5.66515257e-01 1.84366052e-01 | 8.17639242e-01 5.66515257e-01 1.84366052e-01 5 -8.78757493e-01 -4.73473303e-01 5.37817407e-01 | -8.78757493e-01 -4.73473303e-01 5.37817407e-01 6 -9.77455740e-01 9.84584787e-01 -5.89932362e-01 | -9.77455740e-01 9.84584787e-01 -5.89932362e-01 7 1.03857399e+00 -1.07762674e+00 -1.32251097e-01 | 1.03857399e+00 -1.07762674e+00 -1.32251097e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTT (Configuration in file "config-H-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.3608397318436512 2^p V(r_1,...,r_N) = -0.360839731843663 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 1.13124029e+00 -9.43877646e-01 7.18707984e-01 | 1.13124029e+00 -9.43877646e-01 7.18707984e-01 1 -9.14864526e-01 8.32024380e-01 7.69306103e-01 | -9.14864526e-01 8.32024380e-01 7.69306103e-01 2 -8.89577336e-01 -5.18345977e-01 -5.62067351e-01 | -8.89577336e-01 -5.18345977e-01 -5.62067351e-01 3 6.73201568e-01 6.30199243e-01 -9.25946735e-01 | 6.73201568e-01 6.30199243e-01 -9.25946735e-01 4 1.13124029e+00 -9.43877646e-01 7.18707984e-01 | 1.13124029e+00 -9.43877646e-01 7.18707984e-01 5 -9.14864526e-01 8.32024380e-01 7.69306103e-01 | -9.14864526e-01 8.32024380e-01 7.69306103e-01 6 -8.89577336e-01 -5.18345977e-01 -5.62067351e-01 | -8.89577336e-01 -5.18345977e-01 -5.62067351e-01 7 6.73201568e-01 6.30199243e-01 -9.25946735e-01 | 6.73201568e-01 6.30199243e-01 -9.25946735e-01 8 1.13124029e+00 -9.43877646e-01 7.18707984e-01 | 1.13124029e+00 -9.43877646e-01 7.18707984e-01 9 -9.14864526e-01 8.32024380e-01 7.69306103e-01 | -9.14864526e-01 8.32024380e-01 7.69306103e-01 10 -8.89577336e-01 -5.18345977e-01 -5.62067351e-01 | -8.89577336e-01 -5.18345977e-01 -5.62067351e-01 11 6.73201568e-01 6.30199243e-01 -9.25946735e-01 | 6.73201568e-01 6.30199243e-01 -9.25946735e-01 12 1.13124029e+00 -9.43877646e-01 7.18707984e-01 | 1.13124029e+00 -9.43877646e-01 7.18707984e-01 13 -9.14864526e-01 8.32024380e-01 7.69306103e-01 | -9.14864526e-01 8.32024380e-01 7.69306103e-01 14 -8.89577336e-01 -5.18345977e-01 -5.62067351e-01 | -8.89577336e-01 -5.18345977e-01 -5.62067351e-01 15 6.73201568e-01 6.30199243e-01 -9.25946735e-01 | 6.73201568e-01 6.30199243e-01 -9.25946735e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTF (Configuration in file "config-H-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)) = -0.5618420812467162 2^p V(r_1,...,r_N) = -0.5618420812467165 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 1.19323984e+00 -1.83019877e+00 7.30655325e-01 | 1.19323984e+00 -1.83019877e+00 7.30655325e-01 1 -1.40923733e+00 1.08861125e-01 1.29972078e+00 | -1.40923733e+00 1.08861125e-01 1.29972078e+00 2 -2.81843518e-01 1.26405990e+00 -9.62880877e-01 | -2.81843518e-01 1.26405990e+00 -9.62880877e-01 3 4.97841008e-01 4.57277753e-01 -1.06749523e+00 | 4.97841008e-01 4.57277753e-01 -1.06749523e+00 4 1.19323984e+00 -1.83019877e+00 7.30655325e-01 | 1.19323984e+00 -1.83019877e+00 7.30655325e-01 5 -1.40923733e+00 1.08861125e-01 1.29972078e+00 | -1.40923733e+00 1.08861125e-01 1.29972078e+00 6 -2.81843518e-01 1.26405990e+00 -9.62880877e-01 | -2.81843518e-01 1.26405990e+00 -9.62880877e-01 7 4.97841008e-01 4.57277753e-01 -1.06749523e+00 | 4.97841008e-01 4.57277753e-01 -1.06749523e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FFT (Configuration in file "config-H-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)) = -0.32524775494278374 2^p V(r_1,...,r_N) = -0.32524775494278435 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 8.34480613e-01 1.39209537e+00 -1.46384955e+00 | 8.34480613e-01 1.39209537e+00 -1.46384955e+00 1 -9.30873518e-01 -7.38160805e-01 1.94991200e-01 | -9.30873518e-01 -7.38160805e-01 1.94991200e-01 2 -8.24520475e-01 3.36166595e-01 5.90713314e-01 | -8.24520475e-01 3.36166595e-01 5.90713314e-01 3 9.20913380e-01 -9.90101157e-01 6.78145032e-01 | 9.20913380e-01 -9.90101157e-01 6.78145032e-01 4 8.34480613e-01 1.39209537e+00 -1.46384955e+00 | 8.34480613e-01 1.39209537e+00 -1.46384955e+00 5 -9.30873518e-01 -7.38160805e-01 1.94991200e-01 | -9.30873518e-01 -7.38160805e-01 1.94991200e-01 6 -8.24520475e-01 3.36166595e-01 5.90713314e-01 | -8.24520475e-01 3.36166595e-01 5.90713314e-01 7 9.20913380e-01 -9.90101157e-01 6.78145032e-01 | 9.20913380e-01 -9.90101157e-01 6.78145032e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TTT (Configuration in file "config-N-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)) = 51.431917964683024 2^p V(r_1,...,r_N) = 51.431917964697085 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 -4.34153647e+00 -1.76593718e+00 -4.84365543e+00 | -4.34153647e+00 -1.76593718e+00 -4.84365543e+00 1 -2.98417805e-01 -2.55327697e+00 2.55915026e+00 | -2.98417805e-01 -2.55327697e+00 2.55915026e+00 2 3.65329607e+00 2.39733301e+00 9.00617781e-01 | 3.65329607e+00 2.39733301e+00 9.00617781e-01 3 9.86658207e-01 1.92188113e+00 1.38388739e+00 | 9.86658207e-01 1.92188113e+00 1.38388739e+00 4 -4.34153647e+00 -1.76593718e+00 -4.84365543e+00 | -4.34153647e+00 -1.76593718e+00 -4.84365543e+00 5 -2.98417805e-01 -2.55327697e+00 2.55915026e+00 | -2.98417805e-01 -2.55327697e+00 2.55915026e+00 6 3.65329607e+00 2.39733301e+00 9.00617781e-01 | 3.65329607e+00 2.39733301e+00 9.00617781e-01 7 9.86658207e-01 1.92188113e+00 1.38388739e+00 | 9.86658207e-01 1.92188113e+00 1.38388739e+00 8 -4.34153647e+00 -1.76593718e+00 -4.84365543e+00 | -4.34153647e+00 -1.76593718e+00 -4.84365543e+00 9 -2.98417805e-01 -2.55327697e+00 2.55915026e+00 | -2.98417805e-01 -2.55327697e+00 2.55915026e+00 10 3.65329607e+00 2.39733301e+00 9.00617781e-01 | 3.65329607e+00 2.39733301e+00 9.00617781e-01 11 9.86658207e-01 1.92188113e+00 1.38388739e+00 | 9.86658207e-01 1.92188113e+00 1.38388739e+00 12 -4.34153647e+00 -1.76593718e+00 -4.84365543e+00 | -4.34153647e+00 -1.76593718e+00 -4.84365543e+00 13 -2.98417805e-01 -2.55327697e+00 2.55915026e+00 | -2.98417805e-01 -2.55327697e+00 2.55915026e+00 14 3.65329607e+00 2.39733301e+00 9.00617781e-01 | 3.65329607e+00 2.39733301e+00 9.00617781e-01 15 9.86658207e-01 1.92188113e+00 1.38388739e+00 | 9.86658207e-01 1.92188113e+00 1.38388739e+00 16 -4.34153647e+00 -1.76593718e+00 -4.84365543e+00 | -4.34153647e+00 -1.76593718e+00 -4.84365543e+00 17 -2.98417805e-01 -2.55327697e+00 2.55915026e+00 | -2.98417805e-01 -2.55327697e+00 2.55915026e+00 18 3.65329607e+00 2.39733301e+00 9.00617781e-01 | 3.65329607e+00 2.39733301e+00 9.00617781e-01 19 9.86658207e-01 1.92188113e+00 1.38388739e+00 | 9.86658207e-01 1.92188113e+00 1.38388739e+00 20 -4.34153647e+00 -1.76593718e+00 -4.84365543e+00 | -4.34153647e+00 -1.76593718e+00 -4.84365543e+00 21 -2.98417805e-01 -2.55327697e+00 2.55915026e+00 | -2.98417805e-01 -2.55327697e+00 2.55915026e+00 22 3.65329607e+00 2.39733301e+00 9.00617781e-01 | 3.65329607e+00 2.39733301e+00 9.00617781e-01 23 9.86658207e-01 1.92188113e+00 1.38388739e+00 | 9.86658207e-01 1.92188113e+00 1.38388739e+00 24 -4.34153647e+00 -1.76593718e+00 -4.84365543e+00 | -4.34153647e+00 -1.76593718e+00 -4.84365543e+00 25 -2.98417805e-01 -2.55327697e+00 2.55915026e+00 | -2.98417805e-01 -2.55327697e+00 2.55915026e+00 26 3.65329607e+00 2.39733301e+00 9.00617781e-01 | 3.65329607e+00 2.39733301e+00 9.00617781e-01 27 9.86658207e-01 1.92188113e+00 1.38388739e+00 | 9.86658207e-01 1.92188113e+00 1.38388739e+00 28 -4.34153647e+00 -1.76593718e+00 -4.84365543e+00 | -4.34153647e+00 -1.76593718e+00 -4.84365543e+00 29 -2.98417805e-01 -2.55327697e+00 2.55915026e+00 | -2.98417805e-01 -2.55327697e+00 2.55915026e+00 30 3.65329607e+00 2.39733301e+00 9.00617781e-01 | 3.65329607e+00 2.39733301e+00 9.00617781e-01 31 9.86658207e-01 1.92188113e+00 1.38388739e+00 | 9.86658207e-01 1.92188113e+00 1.38388739e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TTF (Configuration in file "config-N-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)) = 47.42124616368106 2^p V(r_1,...,r_N) = 47.421246163680635 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 5.40564414e+00 8.01701697e+00 -5.05386180e+00 | 5.40564414e+00 8.01701697e+00 -5.05386180e+00 1 -6.42295989e+00 -5.62440630e+00 -3.00543074e+00 | -6.42295989e+00 -5.62440630e+00 -3.00543074e+00 2 -2.27707035e+00 -1.11618076e+01 5.02209646e+00 | -2.27707035e+00 -1.11618076e+01 5.02209646e+00 3 3.29438611e+00 8.76919694e+00 3.03719608e+00 | 3.29438611e+00 8.76919694e+00 3.03719608e+00 4 5.40564414e+00 8.01701697e+00 -5.05386180e+00 | 5.40564414e+00 8.01701697e+00 -5.05386180e+00 5 -6.42295989e+00 -5.62440630e+00 -3.00543074e+00 | -6.42295989e+00 -5.62440630e+00 -3.00543074e+00 6 -2.27707035e+00 -1.11618076e+01 5.02209646e+00 | -2.27707035e+00 -1.11618076e+01 5.02209646e+00 7 3.29438611e+00 8.76919694e+00 3.03719608e+00 | 3.29438611e+00 8.76919694e+00 3.03719608e+00 8 5.40564414e+00 8.01701697e+00 -5.05386180e+00 | 5.40564414e+00 8.01701697e+00 -5.05386180e+00 9 -6.42295989e+00 -5.62440630e+00 -3.00543074e+00 | -6.42295989e+00 -5.62440630e+00 -3.00543074e+00 10 -2.27707035e+00 -1.11618076e+01 5.02209646e+00 | -2.27707035e+00 -1.11618076e+01 5.02209646e+00 11 3.29438611e+00 8.76919694e+00 3.03719608e+00 | 3.29438611e+00 8.76919694e+00 3.03719608e+00 12 5.40564414e+00 8.01701697e+00 -5.05386180e+00 | 5.40564414e+00 8.01701697e+00 -5.05386180e+00 13 -6.42295989e+00 -5.62440630e+00 -3.00543074e+00 | -6.42295989e+00 -5.62440630e+00 -3.00543074e+00 14 -2.27707035e+00 -1.11618076e+01 5.02209646e+00 | -2.27707035e+00 -1.11618076e+01 5.02209646e+00 15 3.29438611e+00 8.76919694e+00 3.03719608e+00 | 3.29438611e+00 8.76919694e+00 3.03719608e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TFT (Configuration in file "config-N-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)) = 46.8133274316695 2^p V(r_1,...,r_N) = 46.813327431669286 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 1.02419611e+01 5.88834749e+00 2.25168360e+00 | 1.02419611e+01 5.88834749e+00 2.25168360e+00 1 -5.45354667e+00 -1.04690564e+01 6.88608739e+00 | -5.45354667e+00 -1.04690564e+01 6.88608739e+00 2 -7.28329332e+00 6.53191266e+00 -7.55409542e+00 | -7.28329332e+00 6.53191266e+00 -7.55409542e+00 3 2.49487890e+00 -1.95120372e+00 -1.58367557e+00 | 2.49487890e+00 -1.95120372e+00 -1.58367557e+00 4 1.02419611e+01 5.88834749e+00 2.25168360e+00 | 1.02419611e+01 5.88834749e+00 2.25168360e+00 5 -5.45354667e+00 -1.04690564e+01 6.88608739e+00 | -5.45354667e+00 -1.04690564e+01 6.88608739e+00 6 -7.28329332e+00 6.53191266e+00 -7.55409542e+00 | -7.28329332e+00 6.53191266e+00 -7.55409542e+00 7 2.49487890e+00 -1.95120372e+00 -1.58367557e+00 | 2.49487890e+00 -1.95120372e+00 -1.58367557e+00 8 1.02419611e+01 5.88834749e+00 2.25168360e+00 | 1.02419611e+01 5.88834749e+00 2.25168360e+00 9 -5.45354667e+00 -1.04690564e+01 6.88608739e+00 | -5.45354667e+00 -1.04690564e+01 6.88608739e+00 10 -7.28329332e+00 6.53191266e+00 -7.55409542e+00 | -7.28329332e+00 6.53191266e+00 -7.55409542e+00 11 2.49487890e+00 -1.95120372e+00 -1.58367557e+00 | 2.49487890e+00 -1.95120372e+00 -1.58367557e+00 12 1.02419611e+01 5.88834749e+00 2.25168360e+00 | 1.02419611e+01 5.88834749e+00 2.25168360e+00 13 -5.45354667e+00 -1.04690564e+01 6.88608739e+00 | -5.45354667e+00 -1.04690564e+01 6.88608739e+00 14 -7.28329332e+00 6.53191266e+00 -7.55409542e+00 | -7.28329332e+00 6.53191266e+00 -7.55409542e+00 15 2.49487890e+00 -1.95120372e+00 -1.58367557e+00 | 2.49487890e+00 -1.95120372e+00 -1.58367557e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TFF (Configuration in file "config-N-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)) = 6.006860765045399 2^p V(r_1,...,r_N) = 6.006860765045393 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 -6.63990656e+00 1.02159353e+00 8.78809669e-01 | -6.63990656e+00 1.02159353e+00 8.78809669e-01 1 4.11626792e+00 -1.14811521e+00 1.17029726e+00 | 4.11626792e+00 -1.14811521e+00 1.17029726e+00 2 7.83295208e-01 1.29265136e+00 -1.12904268e+00 | 7.83295208e-01 1.29265136e+00 -1.12904268e+00 3 1.74034343e+00 -1.16612968e+00 -9.20064247e-01 | 1.74034343e+00 -1.16612968e+00 -9.20064247e-01 4 -6.63990656e+00 1.02159353e+00 8.78809669e-01 | -6.63990656e+00 1.02159353e+00 8.78809669e-01 5 4.11626792e+00 -1.14811521e+00 1.17029726e+00 | 4.11626792e+00 -1.14811521e+00 1.17029726e+00 6 7.83295208e-01 1.29265136e+00 -1.12904268e+00 | 7.83295208e-01 1.29265136e+00 -1.12904268e+00 7 1.74034343e+00 -1.16612968e+00 -9.20064247e-01 | 1.74034343e+00 -1.16612968e+00 -9.20064247e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FTT (Configuration in file "config-N-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)) = 29.921532742011394 2^p V(r_1,...,r_N) = 29.921532742011276 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 2.50181224e+00 -2.18023610e+00 2.43638810e+00 | 2.50181224e+00 -2.18023610e+00 2.43638810e+00 1 -3.40594793e+00 1.28409859e+00 2.99352714e+00 | -3.40594793e+00 1.28409859e+00 2.99352714e+00 2 -3.53030442e+00 -3.11945792e-01 -2.76899605e+00 | -3.53030442e+00 -3.11945792e-01 -2.76899605e+00 3 4.43444011e+00 1.20808330e+00 -2.66091920e+00 | 4.43444011e+00 1.20808330e+00 -2.66091920e+00 4 2.50181224e+00 -2.18023610e+00 2.43638810e+00 | 2.50181224e+00 -2.18023610e+00 2.43638810e+00 5 -3.40594793e+00 1.28409859e+00 2.99352714e+00 | -3.40594793e+00 1.28409859e+00 2.99352714e+00 6 -3.53030442e+00 -3.11945792e-01 -2.76899605e+00 | -3.53030442e+00 -3.11945792e-01 -2.76899605e+00 7 4.43444011e+00 1.20808330e+00 -2.66091920e+00 | 4.43444011e+00 1.20808330e+00 -2.66091920e+00 8 2.50181224e+00 -2.18023610e+00 2.43638810e+00 | 2.50181224e+00 -2.18023610e+00 2.43638810e+00 9 -3.40594793e+00 1.28409859e+00 2.99352714e+00 | -3.40594793e+00 1.28409859e+00 2.99352714e+00 10 -3.53030442e+00 -3.11945792e-01 -2.76899605e+00 | -3.53030442e+00 -3.11945792e-01 -2.76899605e+00 11 4.43444011e+00 1.20808330e+00 -2.66091920e+00 | 4.43444011e+00 1.20808330e+00 -2.66091920e+00 12 2.50181224e+00 -2.18023610e+00 2.43638810e+00 | 2.50181224e+00 -2.18023610e+00 2.43638810e+00 13 -3.40594793e+00 1.28409859e+00 2.99352714e+00 | -3.40594793e+00 1.28409859e+00 2.99352714e+00 14 -3.53030442e+00 -3.11945792e-01 -2.76899605e+00 | -3.53030442e+00 -3.11945792e-01 -2.76899605e+00 15 4.43444011e+00 1.20808330e+00 -2.66091920e+00 | 4.43444011e+00 1.20808330e+00 -2.66091920e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FTF (Configuration in file "config-N-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)) = 1.7459927295447626 2^p V(r_1,...,r_N) = 1.7459927295448199 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 1.54356921e+00 3.52889506e+00 -1.62740582e+00 | 1.54356921e+00 3.52889506e+00 -1.62740582e+00 1 -2.25799665e+00 -3.57032369e-01 -3.68710822e+00 | -2.25799665e+00 -3.57032369e-01 -3.68710822e+00 2 1.66197577e-01 3.70239451e+00 3.72851506e+00 | 1.66197577e-01 3.70239451e+00 3.72851506e+00 3 5.48229861e-01 -6.87425720e+00 1.58599897e+00 | 5.48229861e-01 -6.87425720e+00 1.58599897e+00 4 1.54356921e+00 3.52889506e+00 -1.62740582e+00 | 1.54356921e+00 3.52889506e+00 -1.62740582e+00 5 -2.25799665e+00 -3.57032369e-01 -3.68710822e+00 | -2.25799665e+00 -3.57032369e-01 -3.68710822e+00 6 1.66197577e-01 3.70239451e+00 3.72851506e+00 | 1.66197577e-01 3.70239451e+00 3.72851506e+00 7 5.48229861e-01 -6.87425720e+00 1.58599897e+00 | 5.48229861e-01 -6.87425720e+00 1.58599897e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FFT (Configuration in file "config-N-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)) = 6.765346774277352 2^p V(r_1,...,r_N) = 6.765346774277354 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 -1.07706487e+00 -3.34399520e+00 2.38527744e+00 | -1.07706487e+00 -3.34399520e+00 2.38527744e+00 1 2.62679931e+00 -1.68457198e+00 -1.16492514e+00 | 2.62679931e+00 -1.68457198e+00 -1.16492514e+00 2 9.19608048e-01 1.41940269e+00 -3.36767536e+00 | 9.19608048e-01 1.41940269e+00 -3.36767536e+00 3 -2.46934249e+00 3.60916449e+00 2.14732305e+00 | -2.46934249e+00 3.60916449e+00 2.14732305e+00 4 -1.07706487e+00 -3.34399520e+00 2.38527744e+00 | -1.07706487e+00 -3.34399520e+00 2.38527744e+00 5 2.62679931e+00 -1.68457198e+00 -1.16492514e+00 | 2.62679931e+00 -1.68457198e+00 -1.16492514e+00 6 9.19608048e-01 1.41940269e+00 -3.36767536e+00 | 9.19608048e-01 1.41940269e+00 -3.36767536e+00 7 -2.46934249e+00 3.60916449e+00 2.14732305e+00 | -2.46934249e+00 3.60916449e+00 2.14732305e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TTT (Configuration in file "config-O-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)) = -6.027247559258415 2^p V(r_1,...,r_N) = -6.027247559247081 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 -2.11331610e+00 -6.54586674e-01 4.32899565e-01 | -2.11331610e+00 -6.54586674e-01 4.32899565e-01 1 8.61268472e-01 9.23473759e-01 -1.07366703e+00 | 8.61268472e-01 9.23473759e-01 -1.07366703e+00 2 -1.60894188e+00 3.81738156e-01 1.46450195e+00 | -1.60894188e+00 3.81738156e-01 1.46450195e+00 3 2.86098950e+00 -6.50625241e-01 -8.23734487e-01 | 2.86098950e+00 -6.50625241e-01 -8.23734487e-01 4 -2.11331610e+00 -6.54586674e-01 4.32899565e-01 | -2.11331610e+00 -6.54586674e-01 4.32899565e-01 5 8.61268472e-01 9.23473759e-01 -1.07366703e+00 | 8.61268472e-01 9.23473759e-01 -1.07366703e+00 6 -1.60894188e+00 3.81738156e-01 1.46450195e+00 | -1.60894188e+00 3.81738156e-01 1.46450195e+00 7 2.86098950e+00 -6.50625241e-01 -8.23734487e-01 | 2.86098950e+00 -6.50625241e-01 -8.23734487e-01 8 -2.11331610e+00 -6.54586674e-01 4.32899565e-01 | -2.11331610e+00 -6.54586674e-01 4.32899565e-01 9 8.61268472e-01 9.23473759e-01 -1.07366703e+00 | 8.61268472e-01 9.23473759e-01 -1.07366703e+00 10 -1.60894188e+00 3.81738156e-01 1.46450195e+00 | -1.60894188e+00 3.81738156e-01 1.46450195e+00 11 2.86098950e+00 -6.50625241e-01 -8.23734487e-01 | 2.86098950e+00 -6.50625241e-01 -8.23734487e-01 12 -2.11331610e+00 -6.54586674e-01 4.32899565e-01 | -2.11331610e+00 -6.54586674e-01 4.32899565e-01 13 8.61268472e-01 9.23473759e-01 -1.07366703e+00 | 8.61268472e-01 9.23473759e-01 -1.07366703e+00 14 -1.60894188e+00 3.81738156e-01 1.46450195e+00 | -1.60894188e+00 3.81738156e-01 1.46450195e+00 15 2.86098950e+00 -6.50625241e-01 -8.23734487e-01 | 2.86098950e+00 -6.50625241e-01 -8.23734487e-01 16 -2.11331610e+00 -6.54586674e-01 4.32899565e-01 | -2.11331610e+00 -6.54586674e-01 4.32899565e-01 17 8.61268472e-01 9.23473759e-01 -1.07366703e+00 | 8.61268472e-01 9.23473759e-01 -1.07366703e+00 18 -1.60894188e+00 3.81738156e-01 1.46450195e+00 | -1.60894188e+00 3.81738156e-01 1.46450195e+00 19 2.86098950e+00 -6.50625241e-01 -8.23734487e-01 | 2.86098950e+00 -6.50625241e-01 -8.23734487e-01 20 -2.11331610e+00 -6.54586674e-01 4.32899565e-01 | -2.11331610e+00 -6.54586674e-01 4.32899565e-01 21 8.61268472e-01 9.23473759e-01 -1.07366703e+00 | 8.61268472e-01 9.23473759e-01 -1.07366703e+00 22 -1.60894188e+00 3.81738156e-01 1.46450195e+00 | -1.60894188e+00 3.81738156e-01 1.46450195e+00 23 2.86098950e+00 -6.50625241e-01 -8.23734487e-01 | 2.86098950e+00 -6.50625241e-01 -8.23734487e-01 24 -2.11331610e+00 -6.54586674e-01 4.32899565e-01 | -2.11331610e+00 -6.54586674e-01 4.32899565e-01 25 8.61268472e-01 9.23473759e-01 -1.07366703e+00 | 8.61268472e-01 9.23473759e-01 -1.07366703e+00 26 -1.60894188e+00 3.81738156e-01 1.46450195e+00 | -1.60894188e+00 3.81738156e-01 1.46450195e+00 27 2.86098950e+00 -6.50625241e-01 -8.23734487e-01 | 2.86098950e+00 -6.50625241e-01 -8.23734487e-01 28 -2.11331610e+00 -6.54586674e-01 4.32899565e-01 | -2.11331610e+00 -6.54586674e-01 4.32899565e-01 29 8.61268472e-01 9.23473759e-01 -1.07366703e+00 | 8.61268472e-01 9.23473759e-01 -1.07366703e+00 30 -1.60894188e+00 3.81738156e-01 1.46450195e+00 | -1.60894188e+00 3.81738156e-01 1.46450195e+00 31 2.86098950e+00 -6.50625241e-01 -8.23734487e-01 | 2.86098950e+00 -6.50625241e-01 -8.23734487e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TTF (Configuration in file "config-O-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)) = -7.427586517547809 2^p V(r_1,...,r_N) = -7.427586517547659 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 3.78870522e-01 2.42049888e+00 -2.37595960e-01 | 3.78870522e-01 2.42049888e+00 -2.37595960e-01 1 6.35679679e-01 -3.48196720e-01 -9.07949019e-01 | 6.35679679e-01 -3.48196720e-01 -9.07949019e-01 2 -8.16683532e-01 -2.47446123e+00 2.82782167e-01 | -8.16683532e-01 -2.47446123e+00 2.82782167e-01 3 -1.97866669e-01 4.02159069e-01 8.62762813e-01 | -1.97866669e-01 4.02159069e-01 8.62762813e-01 4 3.78870522e-01 2.42049888e+00 -2.37595960e-01 | 3.78870522e-01 2.42049888e+00 -2.37595960e-01 5 6.35679679e-01 -3.48196720e-01 -9.07949019e-01 | 6.35679679e-01 -3.48196720e-01 -9.07949019e-01 6 -8.16683532e-01 -2.47446123e+00 2.82782167e-01 | -8.16683532e-01 -2.47446123e+00 2.82782167e-01 7 -1.97866669e-01 4.02159069e-01 8.62762813e-01 | -1.97866669e-01 4.02159069e-01 8.62762813e-01 8 3.78870522e-01 2.42049888e+00 -2.37595960e-01 | 3.78870522e-01 2.42049888e+00 -2.37595960e-01 9 6.35679679e-01 -3.48196720e-01 -9.07949019e-01 | 6.35679679e-01 -3.48196720e-01 -9.07949019e-01 10 -8.16683532e-01 -2.47446123e+00 2.82782167e-01 | -8.16683532e-01 -2.47446123e+00 2.82782167e-01 11 -1.97866669e-01 4.02159069e-01 8.62762813e-01 | -1.97866669e-01 4.02159069e-01 8.62762813e-01 12 3.78870522e-01 2.42049888e+00 -2.37595960e-01 | 3.78870522e-01 2.42049888e+00 -2.37595960e-01 13 6.35679679e-01 -3.48196720e-01 -9.07949019e-01 | 6.35679679e-01 -3.48196720e-01 -9.07949019e-01 14 -8.16683532e-01 -2.47446123e+00 2.82782167e-01 | -8.16683532e-01 -2.47446123e+00 2.82782167e-01 15 -1.97866669e-01 4.02159069e-01 8.62762813e-01 | -1.97866669e-01 4.02159069e-01 8.62762813e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TFT (Configuration in file "config-O-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.4819630175802403 2^p V(r_1,...,r_N) = -3.481963017580235 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 2.98123528e+00 -3.71258066e+00 -1.49175995e-01 | 2.98123528e+00 -3.71258066e+00 -1.49175995e-01 1 1.61992591e+00 2.86118085e+00 1.07628590e+00 | 1.61992591e+00 2.86118085e+00 1.07628590e+00 2 -4.97544605e-01 -4.55450252e+00 -2.21715713e+00 | -4.97544605e-01 -4.55450252e+00 -2.21715713e+00 3 -4.10361658e+00 5.40590233e+00 1.29004723e+00 | -4.10361658e+00 5.40590233e+00 1.29004723e+00 4 2.98123528e+00 -3.71258066e+00 -1.49175995e-01 | 2.98123528e+00 -3.71258066e+00 -1.49175995e-01 5 1.61992591e+00 2.86118085e+00 1.07628590e+00 | 1.61992591e+00 2.86118085e+00 1.07628590e+00 6 -4.97544605e-01 -4.55450252e+00 -2.21715713e+00 | -4.97544605e-01 -4.55450252e+00 -2.21715713e+00 7 -4.10361658e+00 5.40590233e+00 1.29004723e+00 | -4.10361658e+00 5.40590233e+00 1.29004723e+00 8 2.98123528e+00 -3.71258066e+00 -1.49175995e-01 | 2.98123528e+00 -3.71258066e+00 -1.49175995e-01 9 1.61992591e+00 2.86118085e+00 1.07628590e+00 | 1.61992591e+00 2.86118085e+00 1.07628590e+00 10 -4.97544605e-01 -4.55450252e+00 -2.21715713e+00 | -4.97544605e-01 -4.55450252e+00 -2.21715713e+00 11 -4.10361658e+00 5.40590233e+00 1.29004723e+00 | -4.10361658e+00 5.40590233e+00 1.29004723e+00 12 2.98123528e+00 -3.71258066e+00 -1.49175995e-01 | 2.98123528e+00 -3.71258066e+00 -1.49175995e-01 13 1.61992591e+00 2.86118085e+00 1.07628590e+00 | 1.61992591e+00 2.86118085e+00 1.07628590e+00 14 -4.97544605e-01 -4.55450252e+00 -2.21715713e+00 | -4.97544605e-01 -4.55450252e+00 -2.21715713e+00 15 -4.10361658e+00 5.40590233e+00 1.29004723e+00 | -4.10361658e+00 5.40590233e+00 1.29004723e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TFF (Configuration in file "config-O-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)) = -4.768762805171009 2^p V(r_1,...,r_N) = -4.7687628051709705 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 1.95697552e+00 2.18475865e+00 -1.04507951e+00 | 1.95697552e+00 2.18475865e+00 -1.04507951e+00 1 -1.33062424e+00 -7.12403789e-01 -7.87539145e-01 | -1.33062424e+00 -7.12403789e-01 -7.87539145e-01 2 -3.01953632e-01 -6.22254229e-01 2.49100681e+00 | -3.01953632e-01 -6.22254229e-01 2.49100681e+00 3 -3.24397648e-01 -8.50100635e-01 -6.58388158e-01 | -3.24397648e-01 -8.50100635e-01 -6.58388158e-01 4 1.95697552e+00 2.18475865e+00 -1.04507951e+00 | 1.95697552e+00 2.18475865e+00 -1.04507951e+00 5 -1.33062424e+00 -7.12403789e-01 -7.87539145e-01 | -1.33062424e+00 -7.12403789e-01 -7.87539145e-01 6 -3.01953632e-01 -6.22254229e-01 2.49100681e+00 | -3.01953632e-01 -6.22254229e-01 2.49100681e+00 7 -3.24397648e-01 -8.50100635e-01 -6.58388158e-01 | -3.24397648e-01 -8.50100635e-01 -6.58388158e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FTT (Configuration in file "config-O-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)) = -7.194969046743898 2^p V(r_1,...,r_N) = -7.194969046743786 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 -2.00938128e+00 -1.04560582e+00 -9.23351158e-01 | -2.00938128e+00 -1.04560582e+00 -9.23351158e-01 1 4.50844977e+00 7.07462697e-01 4.60964066e+00 | 4.50844977e+00 7.07462697e-01 4.60964066e+00 2 3.92147588e+00 1.41164757e+00 -1.68056047e+00 | 3.92147588e+00 1.41164757e+00 -1.68056047e+00 3 -6.42054436e+00 -1.07350444e+00 -2.00572903e+00 | -6.42054436e+00 -1.07350444e+00 -2.00572903e+00 4 -2.00938128e+00 -1.04560582e+00 -9.23351158e-01 | -2.00938128e+00 -1.04560582e+00 -9.23351158e-01 5 4.50844977e+00 7.07462697e-01 4.60964066e+00 | 4.50844977e+00 7.07462697e-01 4.60964066e+00 6 3.92147588e+00 1.41164757e+00 -1.68056047e+00 | 3.92147588e+00 1.41164757e+00 -1.68056047e+00 7 -6.42054436e+00 -1.07350444e+00 -2.00572903e+00 | -6.42054436e+00 -1.07350444e+00 -2.00572903e+00 8 -2.00938128e+00 -1.04560582e+00 -9.23351158e-01 | -2.00938128e+00 -1.04560582e+00 -9.23351158e-01 9 4.50844977e+00 7.07462697e-01 4.60964066e+00 | 4.50844977e+00 7.07462697e-01 4.60964066e+00 10 3.92147588e+00 1.41164757e+00 -1.68056047e+00 | 3.92147588e+00 1.41164757e+00 -1.68056047e+00 11 -6.42054436e+00 -1.07350444e+00 -2.00572903e+00 | -6.42054436e+00 -1.07350444e+00 -2.00572903e+00 12 -2.00938128e+00 -1.04560582e+00 -9.23351158e-01 | -2.00938128e+00 -1.04560582e+00 -9.23351158e-01 13 4.50844977e+00 7.07462697e-01 4.60964066e+00 | 4.50844977e+00 7.07462697e-01 4.60964066e+00 14 3.92147588e+00 1.41164757e+00 -1.68056047e+00 | 3.92147588e+00 1.41164757e+00 -1.68056047e+00 15 -6.42054436e+00 -1.07350444e+00 -2.00572903e+00 | -6.42054436e+00 -1.07350444e+00 -2.00572903e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FTF (Configuration in file "config-O-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)) = -3.940272679077341 2^p V(r_1,...,r_N) = -3.94027267907734 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 -2.54011137e+00 -5.42248041e-01 -1.02201423e+00 | -2.54011137e+00 -5.42248041e-01 -1.02201423e+00 1 1.65517542e+00 4.98897369e+00 -1.48801446e+00 | 1.65517542e+00 4.98897369e+00 -1.48801446e+00 2 1.25540576e+00 -3.09031022e+00 2.60082659e+00 | 1.25540576e+00 -3.09031022e+00 2.60082659e+00 3 -3.70469802e-01 -1.35641543e+00 -9.07978957e-02 | -3.70469802e-01 -1.35641543e+00 -9.07978957e-02 4 -2.54011137e+00 -5.42248041e-01 -1.02201423e+00 | -2.54011137e+00 -5.42248041e-01 -1.02201423e+00 5 1.65517542e+00 4.98897369e+00 -1.48801446e+00 | 1.65517542e+00 4.98897369e+00 -1.48801446e+00 6 1.25540576e+00 -3.09031022e+00 2.60082659e+00 | 1.25540576e+00 -3.09031022e+00 2.60082659e+00 7 -3.70469802e-01 -1.35641543e+00 -9.07978957e-02 | -3.70469802e-01 -1.35641543e+00 -9.07978957e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FFT (Configuration in file "config-O-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)) = -4.9203533120847265 2^p V(r_1,...,r_N) = -4.920353312084711 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 -3.25068828e+00 1.16085485e+00 -1.41242060e+00 | -3.25068828e+00 1.16085485e+00 -1.41242060e+00 1 3.46421100e+00 -1.14016109e+00 -9.51712045e-01 | 3.46421100e+00 -1.14016109e+00 -9.51712045e-01 2 2.55099935e+00 1.61471678e+00 6.54632360e-01 | 2.55099935e+00 1.61471678e+00 6.54632360e-01 3 -2.76452206e+00 -1.63541054e+00 1.70950029e+00 | -2.76452206e+00 -1.63541054e+00 1.70950029e+00 4 -3.25068828e+00 1.16085485e+00 -1.41242060e+00 | -3.25068828e+00 1.16085485e+00 -1.41242060e+00 5 3.46421100e+00 -1.14016109e+00 -9.51712045e-01 | 3.46421100e+00 -1.14016109e+00 -9.51712045e-01 6 2.55099935e+00 1.61471678e+00 6.54632360e-01 | 2.55099935e+00 1.61471678e+00 6.54632360e-01 7 -2.76452206e+00 -1.63541054e+00 1.70950029e+00 | -2.76452206e+00 -1.63541054e+00 1.70950029e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C H N O, PBC = TTT (Configuration in file "config-CHNO-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)) = -15.167102114909165 2^p V(r_1,...,r_N) = -13.856019127276978 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 -1.56177649e+00 -5.09674261e-01 1.40828019e+00 | -1.59116805e+00 -5.11406265e-01 1.41490787e+00 ERR 1 1.82107786e+00 -5.49481122e+00 5.68277588e+00 | 1.60851711e+00 -5.55555375e+00 5.91502635e+00 ERR 2 -4.11927989e+00 3.05780344e+00 -2.54737551e+00 | -3.96271281e+00 2.63892719e+00 -2.47687526e+00 ERR 3 3.85997851e+00 2.94668203e+00 -4.54368056e+00 | 3.94536375e+00 3.42803282e+00 -4.85305896e+00 ERR 4 -1.56177649e+00 -5.09674261e-01 1.40828019e+00 | -1.59116805e+00 -5.11406265e-01 1.41490787e+00 ERR 5 1.82107786e+00 -5.49481122e+00 5.68277588e+00 | 1.60851711e+00 -5.55555375e+00 5.91502635e+00 ERR 6 -4.11927989e+00 3.05780344e+00 -2.54737551e+00 | -3.96271281e+00 2.63892719e+00 -2.47687526e+00 ERR 7 3.85997851e+00 2.94668203e+00 -4.54368056e+00 | 3.94536375e+00 3.42803282e+00 -4.85305896e+00 ERR 8 -1.56177649e+00 -5.09674261e-01 1.40828019e+00 | -1.59116805e+00 -5.11406265e-01 1.41490787e+00 ERR 9 1.82107786e+00 -5.49481122e+00 5.68277588e+00 | 1.60851711e+00 -5.55555375e+00 5.91502635e+00 ERR 10 -4.11927989e+00 3.05780344e+00 -2.54737551e+00 | -3.96271281e+00 2.63892719e+00 -2.47687526e+00 ERR 11 3.85997851e+00 2.94668203e+00 -4.54368056e+00 | 3.94536375e+00 3.42803282e+00 -4.85305896e+00 ERR 12 -1.56177649e+00 -5.09674261e-01 1.40828019e+00 | -1.59116805e+00 -5.11406265e-01 1.41490787e+00 ERR 13 1.82107786e+00 -5.49481122e+00 5.68277588e+00 | 1.60851711e+00 -5.55555375e+00 5.91502635e+00 ERR 14 -4.11927989e+00 3.05780344e+00 -2.54737551e+00 | -3.96271281e+00 2.63892719e+00 -2.47687526e+00 ERR 15 3.85997851e+00 2.94668203e+00 -4.54368056e+00 | 3.94536375e+00 3.42803282e+00 -4.85305896e+00 ERR 16 -1.56177649e+00 -5.09674261e-01 1.40828019e+00 | -1.59116805e+00 -5.11406265e-01 1.41490787e+00 ERR 17 1.82107786e+00 -5.49481122e+00 5.68277588e+00 | 1.60851711e+00 -5.55555375e+00 5.91502635e+00 ERR 18 -4.11927989e+00 3.05780344e+00 -2.54737551e+00 | -3.96271281e+00 2.63892719e+00 -2.47687526e+00 ERR 19 3.85997851e+00 2.94668203e+00 -4.54368056e+00 | 3.94536375e+00 3.42803282e+00 -4.85305896e+00 ERR 20 -1.56177649e+00 -5.09674261e-01 1.40828019e+00 | -1.59116805e+00 -5.11406265e-01 1.41490787e+00 ERR 21 1.82107786e+00 -5.49481122e+00 5.68277588e+00 | 1.60851711e+00 -5.55555375e+00 5.91502635e+00 ERR 22 -4.11927989e+00 3.05780344e+00 -2.54737551e+00 | -3.96271281e+00 2.63892719e+00 -2.47687526e+00 ERR 23 3.85997851e+00 2.94668203e+00 -4.54368056e+00 | 3.94536375e+00 3.42803282e+00 -4.85305896e+00 ERR 24 -1.56177649e+00 -5.09674261e-01 1.40828019e+00 | -1.59116805e+00 -5.11406265e-01 1.41490787e+00 ERR 25 1.82107786e+00 -5.49481122e+00 5.68277588e+00 | 1.60851711e+00 -5.55555375e+00 5.91502635e+00 ERR 26 -4.11927989e+00 3.05780344e+00 -2.54737551e+00 | -3.96271281e+00 2.63892719e+00 -2.47687526e+00 ERR 27 3.85997851e+00 2.94668203e+00 -4.54368056e+00 | 3.94536375e+00 3.42803282e+00 -4.85305896e+00 ERR 28 -1.56177649e+00 -5.09674261e-01 1.40828019e+00 | -1.59116805e+00 -5.11406265e-01 1.41490787e+00 ERR 29 1.82107786e+00 -5.49481122e+00 5.68277588e+00 | 1.60851711e+00 -5.55555375e+00 5.91502635e+00 ERR 30 -4.11927989e+00 3.05780344e+00 -2.54737551e+00 | -3.96271281e+00 2.63892719e+00 -2.47687526e+00 ERR 31 3.85997851e+00 2.94668203e+00 -4.54368056e+00 | 3.94536375e+00 3.42803282e+00 -4.85305896e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C H N O, PBC = TTF (Configuration in file "config-CHNO-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)) = -13.603111368091898 2^p V(r_1,...,r_N) = -13.445039783484514 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 -7.02503762e-01 -2.30741831e+00 4.21255219e+00 | -6.92004877e-01 -2.29617484e+00 4.21293506e+00 ERR 1 -3.69966453e-01 2.78753492e-01 9.62614387e-01 | -3.30149481e-01 3.66838676e-01 7.47179696e-01 ERR 2 -1.14694880e+00 -2.16686448e+00 -2.44180571e+00 | -1.14459175e+00 -2.28036713e+00 -2.29080906e+00 ERR 3 2.21941902e+00 4.19552929e+00 -2.73336087e+00 | 2.16674611e+00 4.20970330e+00 -2.66930569e+00 ERR 4 -7.02503762e-01 -2.30741831e+00 4.21255219e+00 | -6.92004877e-01 -2.29617484e+00 4.21293506e+00 ERR 5 -3.69966453e-01 2.78753492e-01 9.62614387e-01 | -3.30149481e-01 3.66838676e-01 7.47179696e-01 ERR 6 -1.14694880e+00 -2.16686448e+00 -2.44180571e+00 | -1.14459175e+00 -2.28036713e+00 -2.29080906e+00 ERR 7 2.21941902e+00 4.19552929e+00 -2.73336087e+00 | 2.16674611e+00 4.20970330e+00 -2.66930569e+00 ERR 8 -7.02503762e-01 -2.30741831e+00 4.21255219e+00 | -6.92004877e-01 -2.29617484e+00 4.21293506e+00 ERR 9 -3.69966453e-01 2.78753492e-01 9.62614387e-01 | -3.30149481e-01 3.66838676e-01 7.47179696e-01 ERR 10 -1.14694880e+00 -2.16686448e+00 -2.44180571e+00 | -1.14459175e+00 -2.28036713e+00 -2.29080906e+00 ERR 11 2.21941902e+00 4.19552929e+00 -2.73336087e+00 | 2.16674611e+00 4.20970330e+00 -2.66930569e+00 ERR 12 -7.02503762e-01 -2.30741831e+00 4.21255219e+00 | -6.92004877e-01 -2.29617484e+00 4.21293506e+00 ERR 13 -3.69966453e-01 2.78753492e-01 9.62614387e-01 | -3.30149481e-01 3.66838676e-01 7.47179696e-01 ERR 14 -1.14694880e+00 -2.16686448e+00 -2.44180571e+00 | -1.14459175e+00 -2.28036713e+00 -2.29080906e+00 ERR 15 2.21941902e+00 4.19552929e+00 -2.73336087e+00 | 2.16674611e+00 4.20970330e+00 -2.66930569e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C H N O, PBC = TFT (Configuration in file "config-CHNO-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)) = -19.26823096536635 2^p V(r_1,...,r_N) = -19.268230965364374 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 1.20401953e+00 1.64677232e+00 -6.81076384e+00 | 1.20401953e+00 1.64677232e+00 -6.81076384e+00 1 3.81055048e+00 4.17744993e-01 -3.59700524e+00 | 3.81055048e+00 4.17744993e-01 -3.59700524e+00 2 6.12428397e-01 1.87090957e+00 4.89875883e+00 | 6.12428397e-01 1.87090957e+00 4.89875883e+00 3 -5.62699841e+00 -3.93542688e+00 5.50901025e+00 | -5.62699841e+00 -3.93542688e+00 5.50901025e+00 4 1.20401953e+00 1.64677232e+00 -6.81076384e+00 | 1.20401953e+00 1.64677232e+00 -6.81076384e+00 5 3.81055048e+00 4.17744993e-01 -3.59700524e+00 | 3.81055048e+00 4.17744993e-01 -3.59700524e+00 6 6.12428397e-01 1.87090957e+00 4.89875883e+00 | 6.12428397e-01 1.87090957e+00 4.89875883e+00 7 -5.62699841e+00 -3.93542688e+00 5.50901025e+00 | -5.62699841e+00 -3.93542688e+00 5.50901025e+00 8 1.20401953e+00 1.64677232e+00 -6.81076384e+00 | 1.20401953e+00 1.64677232e+00 -6.81076384e+00 9 3.81055048e+00 4.17744993e-01 -3.59700524e+00 | 3.81055048e+00 4.17744993e-01 -3.59700524e+00 10 6.12428397e-01 1.87090957e+00 4.89875883e+00 | 6.12428397e-01 1.87090957e+00 4.89875883e+00 11 -5.62699841e+00 -3.93542688e+00 5.50901025e+00 | -5.62699841e+00 -3.93542688e+00 5.50901025e+00 12 1.20401953e+00 1.64677232e+00 -6.81076384e+00 | 1.20401953e+00 1.64677232e+00 -6.81076384e+00 13 3.81055048e+00 4.17744993e-01 -3.59700524e+00 | 3.81055048e+00 4.17744993e-01 -3.59700524e+00 14 6.12428397e-01 1.87090957e+00 4.89875883e+00 | 6.12428397e-01 1.87090957e+00 4.89875883e+00 15 -5.62699841e+00 -3.93542688e+00 5.50901025e+00 | -5.62699841e+00 -3.93542688e+00 5.50901025e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C H N O, PBC = TFF (Configuration in file "config-CHNO-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)) = -7.247457309332945 2^p V(r_1,...,r_N) = -7.243792902418395 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 1.10826944e+00 2.22559942e+00 1.57600996e+00 | 1.09447422e+00 2.22451930e+00 1.55670045e+00 ERR 1 -1.71460037e+00 -1.91363598e+00 2.11955128e+00 | -1.71455933e+00 -1.91386954e+00 2.11973501e+00 ERR 2 -3.19715736e+00 2.30030853e+00 4.59115534e-01 | -3.18653993e+00 2.30466241e+00 4.79095918e-01 ERR 3 3.80348829e+00 -2.61227197e+00 -4.15467678e+00 | 3.80662504e+00 -2.61531217e+00 -4.15553138e+00 ERR 4 1.10826944e+00 2.22559942e+00 1.57600996e+00 | 1.09447422e+00 2.22451930e+00 1.55670045e+00 ERR 5 -1.71460037e+00 -1.91363598e+00 2.11955128e+00 | -1.71455933e+00 -1.91386954e+00 2.11973501e+00 ERR 6 -3.19715736e+00 2.30030853e+00 4.59115534e-01 | -3.18653993e+00 2.30466241e+00 4.79095918e-01 ERR 7 3.80348829e+00 -2.61227197e+00 -4.15467678e+00 | 3.80662504e+00 -2.61531217e+00 -4.15553138e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C H N O, PBC = FTT (Configuration in file "config-CHNO-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)) = -16.030489534339473 2^p V(r_1,...,r_N) = -15.945099123279082 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 5.35256703e-01 3.20611061e+00 -2.05351509e+00 | 4.10731564e-01 3.18857830e+00 -2.05603244e+00 ERR 1 -5.14456524e+00 -2.92352048e+00 -6.75352543e+00 | -5.05488799e+00 -2.86665576e+00 -6.75926748e+00 ERR 2 -1.70400802e-01 2.00398182e+00 2.10951758e+00 | -1.39547881e-01 2.00382999e+00 2.07879015e+00 ERR 3 4.77970934e+00 -2.28657195e+00 6.69752294e+00 | 4.78370431e+00 -2.32575254e+00 6.73650977e+00 ERR 4 5.35256703e-01 3.20611061e+00 -2.05351509e+00 | 4.10731564e-01 3.18857830e+00 -2.05603244e+00 ERR 5 -5.14456524e+00 -2.92352048e+00 -6.75352543e+00 | -5.05488799e+00 -2.86665576e+00 -6.75926748e+00 ERR 6 -1.70400802e-01 2.00398182e+00 2.10951758e+00 | -1.39547881e-01 2.00382999e+00 2.07879015e+00 ERR 7 4.77970934e+00 -2.28657195e+00 6.69752294e+00 | 4.78370431e+00 -2.32575254e+00 6.73650977e+00 ERR 8 5.35256703e-01 3.20611061e+00 -2.05351509e+00 | 4.10731564e-01 3.18857830e+00 -2.05603244e+00 ERR 9 -5.14456524e+00 -2.92352048e+00 -6.75352543e+00 | -5.05488799e+00 -2.86665576e+00 -6.75926748e+00 ERR 10 -1.70400802e-01 2.00398182e+00 2.10951758e+00 | -1.39547881e-01 2.00382999e+00 2.07879015e+00 ERR 11 4.77970934e+00 -2.28657195e+00 6.69752294e+00 | 4.78370431e+00 -2.32575254e+00 6.73650977e+00 ERR 12 5.35256703e-01 3.20611061e+00 -2.05351509e+00 | 4.10731564e-01 3.18857830e+00 -2.05603244e+00 ERR 13 -5.14456524e+00 -2.92352048e+00 -6.75352543e+00 | -5.05488799e+00 -2.86665576e+00 -6.75926748e+00 ERR 14 -1.70400802e-01 2.00398182e+00 2.10951758e+00 | -1.39547881e-01 2.00382999e+00 2.07879015e+00 ERR 15 4.77970934e+00 -2.28657195e+00 6.69752294e+00 | 4.78370431e+00 -2.32575254e+00 6.73650977e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C H N O, PBC = FTF (Configuration in file "config-CHNO-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)) = -11.045356130346908 2^p V(r_1,...,r_N) = -10.932191106774168 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 -2.26987941e-01 -3.40488347e+00 1.55240325e+00 | -4.14495399e-01 -3.32403654e+00 1.52877750e+00 ERR 1 -2.87200835e+00 1.93372388e+00 -7.76002212e-01 | -2.68455392e+00 1.83095238e+00 -7.23405446e-01 ERR 2 6.52477800e-01 -1.07198903e+00 2.77326624e+00 | 6.48629724e-01 -1.07233890e+00 2.76827411e+00 ERR 3 2.44651849e+00 2.54314862e+00 -3.54966728e+00 | 2.45041960e+00 2.56542306e+00 -3.57364616e+00 ERR 4 -2.26987941e-01 -3.40488347e+00 1.55240325e+00 | -4.14495399e-01 -3.32403654e+00 1.52877750e+00 ERR 5 -2.87200835e+00 1.93372388e+00 -7.76002212e-01 | -2.68455392e+00 1.83095238e+00 -7.23405446e-01 ERR 6 6.52477800e-01 -1.07198903e+00 2.77326624e+00 | 6.48629724e-01 -1.07233890e+00 2.76827411e+00 ERR 7 2.44651849e+00 2.54314862e+00 -3.54966728e+00 | 2.45041960e+00 2.56542306e+00 -3.57364616e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C H N O, PBC = FFT (Configuration in file "config-CHNO-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -8.75823181901872 2^p V(r_1,...,r_N) = -8.723211704202416 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 4.28579685e+00 2.09392111e+00 -3.31613514e-01 | 4.28500126e+00 2.10030464e+00 -3.37594468e-01 ERR 1 -2.80839879e+00 -2.84354889e+00 1.58119476e+00 | -2.71864725e+00 -2.83161001e+00 1.51306499e+00 ERR 2 -2.23854731e+00 2.72073825e-02 -7.20981043e-01 | -2.23876493e+00 2.74306473e-02 -7.20988856e-01 ERR 3 7.61149252e-01 7.22420392e-01 -5.28600201e-01 | 6.72410925e-01 7.03874724e-01 -4.54481661e-01 ERR 4 4.28579685e+00 2.09392111e+00 -3.31613514e-01 | 4.28500126e+00 2.10030464e+00 -3.37594468e-01 ERR 5 -2.80839879e+00 -2.84354889e+00 1.58119476e+00 | -2.71864725e+00 -2.83161001e+00 1.51306499e+00 ERR 6 -2.23854731e+00 2.72073825e-02 -7.20981043e-01 | -2.23876493e+00 2.74306473e-02 -7.20988856e-01 ERR 7 7.61149252e-01 7.22420392e-01 -5.28600201e-01 | 6.72410925e-01 7.03874724e-01 -4.54481661e-01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than 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: F Comment: Periodic boundary conditions were NOT supported correctly for at least one configuration that the model was able to This is an error in the implementation of the model.