!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_Wu_Trinkle_CuAg__MO_270337113239_004 Supported species : Ag Cu random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TTT (Configuration in file "config-Ag-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)) = 1166.06820962 2^p V(r_1,...,r_N) = 1166.06820962 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 -5.42766490e+01 -6.29258480e+01 -6.93893018e+01 | -5.42766490e+01 -6.29258480e+01 -6.93893018e+01 1 5.91831130e+01 3.08755602e+01 -5.04193024e+01 | 5.91831130e+01 3.08755602e+01 -5.04193024e+01 2 4.45933982e+01 -6.05145004e+01 6.90345275e+01 | 4.45933982e+01 -6.05145004e+01 6.90345275e+01 3 -4.94998622e+01 9.25647883e+01 5.07740766e+01 | -4.94998622e+01 9.25647883e+01 5.07740766e+01 4 -5.42766490e+01 -6.29258480e+01 -6.93893018e+01 | -5.42766490e+01 -6.29258480e+01 -6.93893018e+01 5 5.91831130e+01 3.08755602e+01 -5.04193024e+01 | 5.91831130e+01 3.08755602e+01 -5.04193024e+01 6 4.45933982e+01 -6.05145004e+01 6.90345275e+01 | 4.45933982e+01 -6.05145004e+01 6.90345275e+01 7 -4.94998622e+01 9.25647883e+01 5.07740766e+01 | -4.94998622e+01 9.25647883e+01 5.07740766e+01 8 -5.42766490e+01 -6.29258480e+01 -6.93893018e+01 | -5.42766490e+01 -6.29258480e+01 -6.93893018e+01 9 5.91831130e+01 3.08755602e+01 -5.04193024e+01 | 5.91831130e+01 3.08755602e+01 -5.04193024e+01 10 4.45933982e+01 -6.05145004e+01 6.90345275e+01 | 4.45933982e+01 -6.05145004e+01 6.90345275e+01 11 -4.94998622e+01 9.25647883e+01 5.07740766e+01 | -4.94998622e+01 9.25647883e+01 5.07740766e+01 12 -5.42766490e+01 -6.29258480e+01 -6.93893018e+01 | -5.42766490e+01 -6.29258480e+01 -6.93893018e+01 13 5.91831130e+01 3.08755602e+01 -5.04193024e+01 | 5.91831130e+01 3.08755602e+01 -5.04193024e+01 14 4.45933982e+01 -6.05145004e+01 6.90345275e+01 | 4.45933982e+01 -6.05145004e+01 6.90345275e+01 15 -4.94998622e+01 9.25647883e+01 5.07740766e+01 | -4.94998622e+01 9.25647883e+01 5.07740766e+01 16 -5.42766490e+01 -6.29258480e+01 -6.93893018e+01 | -5.42766490e+01 -6.29258480e+01 -6.93893018e+01 17 5.91831130e+01 3.08755602e+01 -5.04193024e+01 | 5.91831130e+01 3.08755602e+01 -5.04193024e+01 18 4.45933982e+01 -6.05145004e+01 6.90345275e+01 | 4.45933982e+01 -6.05145004e+01 6.90345275e+01 19 -4.94998622e+01 9.25647883e+01 5.07740766e+01 | -4.94998622e+01 9.25647883e+01 5.07740766e+01 20 -5.42766490e+01 -6.29258480e+01 -6.93893018e+01 | -5.42766490e+01 -6.29258480e+01 -6.93893018e+01 21 5.91831130e+01 3.08755602e+01 -5.04193024e+01 | 5.91831130e+01 3.08755602e+01 -5.04193024e+01 22 4.45933982e+01 -6.05145004e+01 6.90345275e+01 | 4.45933982e+01 -6.05145004e+01 6.90345275e+01 23 -4.94998622e+01 9.25647883e+01 5.07740766e+01 | -4.94998622e+01 9.25647883e+01 5.07740766e+01 24 -5.42766490e+01 -6.29258480e+01 -6.93893018e+01 | -5.42766490e+01 -6.29258480e+01 -6.93893018e+01 25 5.91831130e+01 3.08755602e+01 -5.04193024e+01 | 5.91831130e+01 3.08755602e+01 -5.04193024e+01 26 4.45933982e+01 -6.05145004e+01 6.90345275e+01 | 4.45933982e+01 -6.05145004e+01 6.90345275e+01 27 -4.94998622e+01 9.25647883e+01 5.07740766e+01 | -4.94998622e+01 9.25647883e+01 5.07740766e+01 28 -5.42766490e+01 -6.29258480e+01 -6.93893018e+01 | -5.42766490e+01 -6.29258480e+01 -6.93893018e+01 29 5.91831130e+01 3.08755602e+01 -5.04193024e+01 | 5.91831130e+01 3.08755602e+01 -5.04193024e+01 30 4.45933982e+01 -6.05145004e+01 6.90345275e+01 | 4.45933982e+01 -6.05145004e+01 6.90345275e+01 31 -4.94998622e+01 9.25647883e+01 5.07740766e+01 | -4.94998622e+01 9.25647883e+01 5.07740766e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TTF (Configuration in file "config-Ag-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)) = 82.9324787699 2^p V(r_1,...,r_N) = 82.9324787699 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 1.99800180e+00 -7.04628767e+00 -1.53843265e+01 | 1.99800180e+00 -7.04628767e+00 -1.53843265e+01 1 -3.43840146e+00 8.38646628e+00 -1.81691852e+01 | -3.43840146e+00 8.38646628e+00 -1.81691852e+01 2 1.08228240e+01 -7.65187362e+00 1.78427830e+01 | 1.08228240e+01 -7.65187362e+00 1.78427830e+01 3 -9.38242437e+00 6.31169500e+00 1.57107288e+01 | -9.38242437e+00 6.31169500e+00 1.57107288e+01 4 1.99800180e+00 -7.04628767e+00 -1.53843265e+01 | 1.99800180e+00 -7.04628767e+00 -1.53843265e+01 5 -3.43840146e+00 8.38646628e+00 -1.81691852e+01 | -3.43840146e+00 8.38646628e+00 -1.81691852e+01 6 1.08228240e+01 -7.65187362e+00 1.78427830e+01 | 1.08228240e+01 -7.65187362e+00 1.78427830e+01 7 -9.38242437e+00 6.31169500e+00 1.57107288e+01 | -9.38242437e+00 6.31169500e+00 1.57107288e+01 8 1.99800180e+00 -7.04628767e+00 -1.53843265e+01 | 1.99800180e+00 -7.04628767e+00 -1.53843265e+01 9 -3.43840146e+00 8.38646628e+00 -1.81691852e+01 | -3.43840146e+00 8.38646628e+00 -1.81691852e+01 10 1.08228240e+01 -7.65187362e+00 1.78427830e+01 | 1.08228240e+01 -7.65187362e+00 1.78427830e+01 11 -9.38242437e+00 6.31169500e+00 1.57107288e+01 | -9.38242437e+00 6.31169500e+00 1.57107288e+01 12 1.99800180e+00 -7.04628767e+00 -1.53843265e+01 | 1.99800180e+00 -7.04628767e+00 -1.53843265e+01 13 -3.43840146e+00 8.38646628e+00 -1.81691852e+01 | -3.43840146e+00 8.38646628e+00 -1.81691852e+01 14 1.08228240e+01 -7.65187362e+00 1.78427830e+01 | 1.08228240e+01 -7.65187362e+00 1.78427830e+01 15 -9.38242437e+00 6.31169500e+00 1.57107288e+01 | -9.38242437e+00 6.31169500e+00 1.57107288e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TFT (Configuration in file "config-Ag-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)) = 88.2804532943 2^p V(r_1,...,r_N) = 88.2804532943 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 -1.12698363e+01 -1.65538462e+01 -8.30609512e+00 | -1.12698363e+01 -1.65538462e+01 -8.30609512e+00 1 8.19870485e+00 1.63877832e+01 6.35868589e+00 | 8.19870485e+00 1.63877832e+01 6.35868589e+00 2 9.95096255e+00 -1.68308571e+01 1.12073285e+01 | 9.95096255e+00 -1.68308571e+01 1.12073285e+01 3 -6.87983107e+00 1.69969201e+01 -9.25991924e+00 | -6.87983107e+00 1.69969201e+01 -9.25991924e+00 4 -1.12698363e+01 -1.65538462e+01 -8.30609512e+00 | -1.12698363e+01 -1.65538462e+01 -8.30609512e+00 5 8.19870485e+00 1.63877832e+01 6.35868589e+00 | 8.19870485e+00 1.63877832e+01 6.35868589e+00 6 9.95096255e+00 -1.68308571e+01 1.12073285e+01 | 9.95096255e+00 -1.68308571e+01 1.12073285e+01 7 -6.87983107e+00 1.69969201e+01 -9.25991924e+00 | -6.87983107e+00 1.69969201e+01 -9.25991924e+00 8 -1.12698363e+01 -1.65538462e+01 -8.30609512e+00 | -1.12698363e+01 -1.65538462e+01 -8.30609512e+00 9 8.19870485e+00 1.63877832e+01 6.35868589e+00 | 8.19870485e+00 1.63877832e+01 6.35868589e+00 10 9.95096255e+00 -1.68308571e+01 1.12073285e+01 | 9.95096255e+00 -1.68308571e+01 1.12073285e+01 11 -6.87983107e+00 1.69969201e+01 -9.25991924e+00 | -6.87983107e+00 1.69969201e+01 -9.25991924e+00 12 -1.12698363e+01 -1.65538462e+01 -8.30609512e+00 | -1.12698363e+01 -1.65538462e+01 -8.30609512e+00 13 8.19870485e+00 1.63877832e+01 6.35868589e+00 | 8.19870485e+00 1.63877832e+01 6.35868589e+00 14 9.95096255e+00 -1.68308571e+01 1.12073285e+01 | 9.95096255e+00 -1.68308571e+01 1.12073285e+01 15 -6.87983107e+00 1.69969201e+01 -9.25991924e+00 | -6.87983107e+00 1.69969201e+01 -9.25991924e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TFF (Configuration in file "config-Ag-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)) = 18.242627926 2^p V(r_1,...,r_N) = 18.242627926 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 -8.04363283e+00 -1.39825665e+01 -1.79666190e+01 | -8.04363283e+00 -1.39825665e+01 -1.79666190e+01 1 4.47879273e+00 1.33580803e+01 -1.18839418e+01 | 4.47879273e+00 1.33580803e+01 -1.18839418e+01 2 5.92513614e+00 -1.24115211e+01 1.53093940e+01 | 5.92513614e+00 -1.24115211e+01 1.53093940e+01 3 -2.36029604e+00 1.30360073e+01 1.45411668e+01 | -2.36029604e+00 1.30360073e+01 1.45411668e+01 4 -8.04363283e+00 -1.39825665e+01 -1.79666190e+01 | -8.04363283e+00 -1.39825665e+01 -1.79666190e+01 5 4.47879273e+00 1.33580803e+01 -1.18839418e+01 | 4.47879273e+00 1.33580803e+01 -1.18839418e+01 6 5.92513614e+00 -1.24115211e+01 1.53093940e+01 | 5.92513614e+00 -1.24115211e+01 1.53093940e+01 7 -2.36029604e+00 1.30360073e+01 1.45411668e+01 | -2.36029604e+00 1.30360073e+01 1.45411668e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = FTT (Configuration in file "config-Ag-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)) = 143.421502442 2^p V(r_1,...,r_N) = 143.421502442 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 -2.62098241e+01 5.22163826e+00 6.27814491e+00 | -2.62098241e+01 5.22163826e+00 6.27814491e+00 1 2.86287183e+01 -5.69657376e+00 1.59238026e+01 | 2.86287183e+01 -5.69657376e+00 1.59238026e+01 2 2.74788851e+01 8.27833140e+00 -9.12592921e+00 | 2.74788851e+01 8.27833140e+00 -9.12592921e+00 3 -2.98977793e+01 -7.80339590e+00 -1.30760183e+01 | -2.98977793e+01 -7.80339590e+00 -1.30760183e+01 4 -2.62098241e+01 5.22163826e+00 6.27814491e+00 | -2.62098241e+01 5.22163826e+00 6.27814491e+00 5 2.86287183e+01 -5.69657376e+00 1.59238026e+01 | 2.86287183e+01 -5.69657376e+00 1.59238026e+01 6 2.74788851e+01 8.27833140e+00 -9.12592921e+00 | 2.74788851e+01 8.27833140e+00 -9.12592921e+00 7 -2.98977793e+01 -7.80339590e+00 -1.30760183e+01 | -2.98977793e+01 -7.80339590e+00 -1.30760183e+01 8 -2.62098241e+01 5.22163826e+00 6.27814491e+00 | -2.62098241e+01 5.22163826e+00 6.27814491e+00 9 2.86287183e+01 -5.69657376e+00 1.59238026e+01 | 2.86287183e+01 -5.69657376e+00 1.59238026e+01 10 2.74788851e+01 8.27833140e+00 -9.12592921e+00 | 2.74788851e+01 8.27833140e+00 -9.12592921e+00 11 -2.98977793e+01 -7.80339590e+00 -1.30760183e+01 | -2.98977793e+01 -7.80339590e+00 -1.30760183e+01 12 -2.62098241e+01 5.22163826e+00 6.27814491e+00 | -2.62098241e+01 5.22163826e+00 6.27814491e+00 13 2.86287183e+01 -5.69657376e+00 1.59238026e+01 | 2.86287183e+01 -5.69657376e+00 1.59238026e+01 14 2.74788851e+01 8.27833140e+00 -9.12592921e+00 | 2.74788851e+01 8.27833140e+00 -9.12592921e+00 15 -2.98977793e+01 -7.80339590e+00 -1.30760183e+01 | -2.98977793e+01 -7.80339590e+00 -1.30760183e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = FTF (Configuration in file "config-Ag-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)) = 37.0013550628 2^p V(r_1,...,r_N) = 37.0013550628 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 -1.62348921e+01 1.14847561e+01 -1.99276331e+01 | -1.62348921e+01 1.14847561e+01 -1.99276331e+01 1 2.44845076e+01 -8.87006525e+00 -1.23570663e+01 | 2.44845076e+01 -8.87006525e+00 -1.23570663e+01 2 1.60734171e+01 9.76604205e+00 1.83661420e+01 | 1.60734171e+01 9.76604205e+00 1.83661420e+01 3 -2.43230326e+01 -1.23807329e+01 1.39185574e+01 | -2.43230326e+01 -1.23807329e+01 1.39185574e+01 4 -1.62348921e+01 1.14847561e+01 -1.99276331e+01 | -1.62348921e+01 1.14847561e+01 -1.99276331e+01 5 2.44845076e+01 -8.87006525e+00 -1.23570663e+01 | 2.44845076e+01 -8.87006525e+00 -1.23570663e+01 6 1.60734171e+01 9.76604205e+00 1.83661420e+01 | 1.60734171e+01 9.76604205e+00 1.83661420e+01 7 -2.43230326e+01 -1.23807329e+01 1.39185574e+01 | -2.43230326e+01 -1.23807329e+01 1.39185574e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = FFT (Configuration in file "config-Ag-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)) = 17.057202972 2^p V(r_1,...,r_N) = 17.057202972 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 -1.36668879e+01 -1.32375007e+01 -4.53914295e+00 | -1.36668879e+01 -1.32375007e+01 -4.53914295e+00 1 1.61687948e+01 1.17707035e+01 -4.13864870e+00 | 1.61687948e+01 1.17707035e+01 -4.13864870e+00 2 1.44372686e+01 -7.15122006e+00 3.11867416e+00 | 1.44372686e+01 -7.15122006e+00 3.11867416e+00 3 -1.69391755e+01 8.61801720e+00 5.55911748e+00 | -1.69391755e+01 8.61801720e+00 5.55911748e+00 4 -1.36668879e+01 -1.32375007e+01 -4.53914295e+00 | -1.36668879e+01 -1.32375007e+01 -4.53914295e+00 5 1.61687948e+01 1.17707035e+01 -4.13864870e+00 | 1.61687948e+01 1.17707035e+01 -4.13864870e+00 6 1.44372686e+01 -7.15122006e+00 3.11867416e+00 | 1.44372686e+01 -7.15122006e+00 3.11867416e+00 7 -1.69391755e+01 8.61801720e+00 5.55911748e+00 | -1.69391755e+01 8.61801720e+00 5.55911748e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTT (Configuration in file "config-Cu-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)) = 942.870940174 2^p V(r_1,...,r_N) = 942.870940174 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 -1.33639916e+02 -2.50307029e+02 -7.36525995e+01 | -1.33639916e+02 -2.50307029e+02 -7.36525995e+01 1 1.16258153e+02 1.34337321e+02 -1.69420720e+02 | 1.16258153e+02 1.34337321e+02 -1.69420720e+02 2 1.27881784e+02 -4.49108707e+01 1.15824387e+02 | 1.27881784e+02 -4.49108707e+01 1.15824387e+02 3 -1.10500021e+02 1.60880579e+02 1.27248932e+02 | -1.10500021e+02 1.60880579e+02 1.27248932e+02 4 -1.33639916e+02 -2.50307029e+02 -7.36525995e+01 | -1.33639916e+02 -2.50307029e+02 -7.36525995e+01 5 1.16258153e+02 1.34337321e+02 -1.69420720e+02 | 1.16258153e+02 1.34337321e+02 -1.69420720e+02 6 1.27881784e+02 -4.49108707e+01 1.15824387e+02 | 1.27881784e+02 -4.49108707e+01 1.15824387e+02 7 -1.10500021e+02 1.60880579e+02 1.27248932e+02 | -1.10500021e+02 1.60880579e+02 1.27248932e+02 8 -1.33639916e+02 -2.50307029e+02 -7.36525995e+01 | -1.33639916e+02 -2.50307029e+02 -7.36525995e+01 9 1.16258153e+02 1.34337321e+02 -1.69420720e+02 | 1.16258153e+02 1.34337321e+02 -1.69420720e+02 10 1.27881784e+02 -4.49108707e+01 1.15824387e+02 | 1.27881784e+02 -4.49108707e+01 1.15824387e+02 11 -1.10500021e+02 1.60880579e+02 1.27248932e+02 | -1.10500021e+02 1.60880579e+02 1.27248932e+02 12 -1.33639916e+02 -2.50307029e+02 -7.36525995e+01 | -1.33639916e+02 -2.50307029e+02 -7.36525995e+01 13 1.16258153e+02 1.34337321e+02 -1.69420720e+02 | 1.16258153e+02 1.34337321e+02 -1.69420720e+02 14 1.27881784e+02 -4.49108707e+01 1.15824387e+02 | 1.27881784e+02 -4.49108707e+01 1.15824387e+02 15 -1.10500021e+02 1.60880579e+02 1.27248932e+02 | -1.10500021e+02 1.60880579e+02 1.27248932e+02 16 -1.33639916e+02 -2.50307029e+02 -7.36525995e+01 | -1.33639916e+02 -2.50307029e+02 -7.36525995e+01 17 1.16258153e+02 1.34337321e+02 -1.69420720e+02 | 1.16258153e+02 1.34337321e+02 -1.69420720e+02 18 1.27881784e+02 -4.49108707e+01 1.15824387e+02 | 1.27881784e+02 -4.49108707e+01 1.15824387e+02 19 -1.10500021e+02 1.60880579e+02 1.27248932e+02 | -1.10500021e+02 1.60880579e+02 1.27248932e+02 20 -1.33639916e+02 -2.50307029e+02 -7.36525995e+01 | -1.33639916e+02 -2.50307029e+02 -7.36525995e+01 21 1.16258153e+02 1.34337321e+02 -1.69420720e+02 | 1.16258153e+02 1.34337321e+02 -1.69420720e+02 22 1.27881784e+02 -4.49108707e+01 1.15824387e+02 | 1.27881784e+02 -4.49108707e+01 1.15824387e+02 23 -1.10500021e+02 1.60880579e+02 1.27248932e+02 | -1.10500021e+02 1.60880579e+02 1.27248932e+02 24 -1.33639916e+02 -2.50307029e+02 -7.36525995e+01 | -1.33639916e+02 -2.50307029e+02 -7.36525995e+01 25 1.16258153e+02 1.34337321e+02 -1.69420720e+02 | 1.16258153e+02 1.34337321e+02 -1.69420720e+02 26 1.27881784e+02 -4.49108707e+01 1.15824387e+02 | 1.27881784e+02 -4.49108707e+01 1.15824387e+02 27 -1.10500021e+02 1.60880579e+02 1.27248932e+02 | -1.10500021e+02 1.60880579e+02 1.27248932e+02 28 -1.33639916e+02 -2.50307029e+02 -7.36525995e+01 | -1.33639916e+02 -2.50307029e+02 -7.36525995e+01 29 1.16258153e+02 1.34337321e+02 -1.69420720e+02 | 1.16258153e+02 1.34337321e+02 -1.69420720e+02 30 1.27881784e+02 -4.49108707e+01 1.15824387e+02 | 1.27881784e+02 -4.49108707e+01 1.15824387e+02 31 -1.10500021e+02 1.60880579e+02 1.27248932e+02 | -1.10500021e+02 1.60880579e+02 1.27248932e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTF (Configuration in file "config-Cu-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)) = 10.5483250109 2^p V(r_1,...,r_N) = 10.5483250109 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 9.10052186e-01 3.14044933e+01 -3.09669642e+01 | 9.10052186e-01 3.14044933e+01 -3.09669642e+01 1 4.23764533e+00 -3.68107078e+00 -5.94071116e+00 | 4.23764533e+00 -3.68107078e+00 -5.94071116e+00 2 -4.03262015e+00 6.88921911e+00 7.90865752e+00 | -4.03262015e+00 6.88921911e+00 7.90865752e+00 3 -1.11507737e+00 -3.46126416e+01 2.89990178e+01 | -1.11507737e+00 -3.46126416e+01 2.89990178e+01 4 9.10052186e-01 3.14044933e+01 -3.09669642e+01 | 9.10052186e-01 3.14044933e+01 -3.09669642e+01 5 4.23764533e+00 -3.68107078e+00 -5.94071116e+00 | 4.23764533e+00 -3.68107078e+00 -5.94071116e+00 6 -4.03262015e+00 6.88921911e+00 7.90865752e+00 | -4.03262015e+00 6.88921911e+00 7.90865752e+00 7 -1.11507737e+00 -3.46126416e+01 2.89990178e+01 | -1.11507737e+00 -3.46126416e+01 2.89990178e+01 8 9.10052186e-01 3.14044933e+01 -3.09669642e+01 | 9.10052186e-01 3.14044933e+01 -3.09669642e+01 9 4.23764533e+00 -3.68107078e+00 -5.94071116e+00 | 4.23764533e+00 -3.68107078e+00 -5.94071116e+00 10 -4.03262015e+00 6.88921911e+00 7.90865752e+00 | -4.03262015e+00 6.88921911e+00 7.90865752e+00 11 -1.11507737e+00 -3.46126416e+01 2.89990178e+01 | -1.11507737e+00 -3.46126416e+01 2.89990178e+01 12 9.10052186e-01 3.14044933e+01 -3.09669642e+01 | 9.10052186e-01 3.14044933e+01 -3.09669642e+01 13 4.23764533e+00 -3.68107078e+00 -5.94071116e+00 | 4.23764533e+00 -3.68107078e+00 -5.94071116e+00 14 -4.03262015e+00 6.88921911e+00 7.90865752e+00 | -4.03262015e+00 6.88921911e+00 7.90865752e+00 15 -1.11507737e+00 -3.46126416e+01 2.89990178e+01 | -1.11507737e+00 -3.46126416e+01 2.89990178e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFT (Configuration in file "config-Cu-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)) = -29.6209271144 2^p V(r_1,...,r_N) = -29.6209271144 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 -8.23185001e+00 -3.51921529e+00 9.40420974e+00 | -8.23185001e+00 -3.51921529e+00 9.40420974e+00 1 -2.17135699e+00 2.13511816e+00 -2.90339876e+00 | -2.17135699e+00 2.13511816e+00 -2.90339876e+00 2 8.19825695e+00 -1.11954826e+00 -8.68394434e+00 | 8.19825695e+00 -1.11954826e+00 -8.68394434e+00 3 2.20495004e+00 2.50364539e+00 2.18313336e+00 | 2.20495004e+00 2.50364539e+00 2.18313336e+00 4 -8.23185001e+00 -3.51921529e+00 9.40420974e+00 | -8.23185001e+00 -3.51921529e+00 9.40420974e+00 5 -2.17135699e+00 2.13511816e+00 -2.90339876e+00 | -2.17135699e+00 2.13511816e+00 -2.90339876e+00 6 8.19825695e+00 -1.11954826e+00 -8.68394434e+00 | 8.19825695e+00 -1.11954826e+00 -8.68394434e+00 7 2.20495004e+00 2.50364539e+00 2.18313336e+00 | 2.20495004e+00 2.50364539e+00 2.18313336e+00 8 -8.23185001e+00 -3.51921529e+00 9.40420974e+00 | -8.23185001e+00 -3.51921529e+00 9.40420974e+00 9 -2.17135699e+00 2.13511816e+00 -2.90339876e+00 | -2.17135699e+00 2.13511816e+00 -2.90339876e+00 10 8.19825695e+00 -1.11954826e+00 -8.68394434e+00 | 8.19825695e+00 -1.11954826e+00 -8.68394434e+00 11 2.20495004e+00 2.50364539e+00 2.18313336e+00 | 2.20495004e+00 2.50364539e+00 2.18313336e+00 12 -8.23185001e+00 -3.51921529e+00 9.40420974e+00 | -8.23185001e+00 -3.51921529e+00 9.40420974e+00 13 -2.17135699e+00 2.13511816e+00 -2.90339876e+00 | -2.17135699e+00 2.13511816e+00 -2.90339876e+00 14 8.19825695e+00 -1.11954826e+00 -8.68394434e+00 | 8.19825695e+00 -1.11954826e+00 -8.68394434e+00 15 2.20495004e+00 2.50364539e+00 2.18313336e+00 | 2.20495004e+00 2.50364539e+00 2.18313336e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFF (Configuration in file "config-Cu-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)) = -17.2499333783 2^p V(r_1,...,r_N) = -17.2499333783 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 4.94106008e-01 -2.93025274e+00 -6.82415224e-01 | 4.94106008e-01 -2.93025274e+00 -6.82415224e-01 1 -2.05425745e+00 3.55983335e+00 -4.72133887e+00 | -2.05425745e+00 3.55983335e+00 -4.72133887e+00 2 -2.76063975e-01 -2.90942166e+00 3.01245293e+00 | -2.76063975e-01 -2.90942166e+00 3.01245293e+00 3 1.83621542e+00 2.27984105e+00 2.39130117e+00 | 1.83621542e+00 2.27984105e+00 2.39130117e+00 4 4.94106008e-01 -2.93025274e+00 -6.82415224e-01 | 4.94106008e-01 -2.93025274e+00 -6.82415224e-01 5 -2.05425745e+00 3.55983335e+00 -4.72133887e+00 | -2.05425745e+00 3.55983335e+00 -4.72133887e+00 6 -2.76063975e-01 -2.90942166e+00 3.01245293e+00 | -2.76063975e-01 -2.90942166e+00 3.01245293e+00 7 1.83621542e+00 2.27984105e+00 2.39130117e+00 | 1.83621542e+00 2.27984105e+00 2.39130117e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTT (Configuration in file "config-Cu-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)) = -17.7440265589 2^p V(r_1,...,r_N) = -17.7440265589 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 -5.74904644e+00 -1.37990712e+00 -3.26557799e+00 | -5.74904644e+00 -1.37990712e+00 -3.26557799e+00 1 8.36506975e+00 1.18865743e+01 -1.31631965e+01 | 8.36506975e+00 1.18865743e+01 -1.31631965e+01 2 5.66111083e+00 -1.30151505e+01 1.24067874e+01 | 5.66111083e+00 -1.30151505e+01 1.24067874e+01 3 -8.27713414e+00 2.50848340e+00 4.02198707e+00 | -8.27713414e+00 2.50848340e+00 4.02198707e+00 4 -5.74904644e+00 -1.37990712e+00 -3.26557799e+00 | -5.74904644e+00 -1.37990712e+00 -3.26557799e+00 5 8.36506975e+00 1.18865743e+01 -1.31631965e+01 | 8.36506975e+00 1.18865743e+01 -1.31631965e+01 6 5.66111083e+00 -1.30151505e+01 1.24067874e+01 | 5.66111083e+00 -1.30151505e+01 1.24067874e+01 7 -8.27713414e+00 2.50848340e+00 4.02198707e+00 | -8.27713414e+00 2.50848340e+00 4.02198707e+00 8 -5.74904644e+00 -1.37990712e+00 -3.26557799e+00 | -5.74904644e+00 -1.37990712e+00 -3.26557799e+00 9 8.36506975e+00 1.18865743e+01 -1.31631965e+01 | 8.36506975e+00 1.18865743e+01 -1.31631965e+01 10 5.66111083e+00 -1.30151505e+01 1.24067874e+01 | 5.66111083e+00 -1.30151505e+01 1.24067874e+01 11 -8.27713414e+00 2.50848340e+00 4.02198707e+00 | -8.27713414e+00 2.50848340e+00 4.02198707e+00 12 -5.74904644e+00 -1.37990712e+00 -3.26557799e+00 | -5.74904644e+00 -1.37990712e+00 -3.26557799e+00 13 8.36506975e+00 1.18865743e+01 -1.31631965e+01 | 8.36506975e+00 1.18865743e+01 -1.31631965e+01 14 5.66111083e+00 -1.30151505e+01 1.24067874e+01 | 5.66111083e+00 -1.30151505e+01 1.24067874e+01 15 -8.27713414e+00 2.50848340e+00 4.02198707e+00 | -8.27713414e+00 2.50848340e+00 4.02198707e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTF (Configuration in file "config-Cu-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)) = -16.1778018525 2^p V(r_1,...,r_N) = -16.1778018525 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 -3.45588947e+00 3.90172300e+00 -2.55685212e+00 | -3.45588947e+00 3.90172300e+00 -2.55685212e+00 1 3.23464738e+00 -4.41535812e+00 -3.54458870e+00 | 3.23464738e+00 -4.41535812e+00 -3.54458870e+00 2 3.01017443e+00 3.86498688e+00 3.76289542e+00 | 3.01017443e+00 3.86498688e+00 3.76289542e+00 3 -2.78893234e+00 -3.35135176e+00 2.33854541e+00 | -2.78893234e+00 -3.35135176e+00 2.33854541e+00 4 -3.45588947e+00 3.90172300e+00 -2.55685212e+00 | -3.45588947e+00 3.90172300e+00 -2.55685212e+00 5 3.23464738e+00 -4.41535812e+00 -3.54458870e+00 | 3.23464738e+00 -4.41535812e+00 -3.54458870e+00 6 3.01017443e+00 3.86498688e+00 3.76289542e+00 | 3.01017443e+00 3.86498688e+00 3.76289542e+00 7 -2.78893234e+00 -3.35135176e+00 2.33854541e+00 | -2.78893234e+00 -3.35135176e+00 2.33854541e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FFT (Configuration in file "config-Cu-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)) = -8.30359602024 2^p V(r_1,...,r_N) = -8.30359602024 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 -4.64904722e+00 -1.38367311e+01 -1.24355600e+01 | -4.64904722e+00 -1.38367311e+01 -1.24355600e+01 1 3.84025187e+00 2.68183929e+00 -2.01841982e+00 | 3.84025187e+00 2.68183929e+00 -2.01841982e+00 2 7.31361801e+00 -4.87594184e+00 2.35917603e+00 | 7.31361801e+00 -4.87594184e+00 2.35917603e+00 3 -6.50482266e+00 1.60308336e+01 1.20948038e+01 | -6.50482266e+00 1.60308336e+01 1.20948038e+01 4 -4.64904722e+00 -1.38367311e+01 -1.24355600e+01 | -4.64904722e+00 -1.38367311e+01 -1.24355600e+01 5 3.84025187e+00 2.68183929e+00 -2.01841982e+00 | 3.84025187e+00 2.68183929e+00 -2.01841982e+00 6 7.31361801e+00 -4.87594184e+00 2.35917603e+00 | 7.31361801e+00 -4.87594184e+00 2.35917603e+00 7 -6.50482266e+00 1.60308336e+01 1.20948038e+01 | -6.50482266e+00 1.60308336e+01 1.20948038e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Cu, PBC = TTT (Configuration in file "config-AgCu-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)) = 524.175361851 2^p V(r_1,...,r_N) = 524.175361851 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 -1.38377432e+01 -8.42308253e+00 -1.66914517e+01 | -1.38377432e+01 -8.42308253e+00 -1.66914517e+01 1 6.07332133e+01 3.85525382e+01 -3.05197817e+01 | 6.07332133e+01 3.85525382e+01 -3.05197817e+01 2 1.36684618e+01 -7.29006190e+00 1.52763272e+01 | 1.36684618e+01 -7.29006190e+00 1.52763272e+01 3 -6.05639318e+01 -2.28393938e+01 3.19349062e+01 | -6.05639318e+01 -2.28393938e+01 3.19349062e+01 4 -1.38377432e+01 -8.42308253e+00 -1.66914517e+01 | -1.38377432e+01 -8.42308253e+00 -1.66914517e+01 5 6.07332133e+01 3.85525382e+01 -3.05197817e+01 | 6.07332133e+01 3.85525382e+01 -3.05197817e+01 6 1.36684618e+01 -7.29006190e+00 1.52763272e+01 | 1.36684618e+01 -7.29006190e+00 1.52763272e+01 7 -6.05639318e+01 -2.28393938e+01 3.19349062e+01 | -6.05639318e+01 -2.28393938e+01 3.19349062e+01 8 -1.38377432e+01 -8.42308253e+00 -1.66914517e+01 | -1.38377432e+01 -8.42308253e+00 -1.66914517e+01 9 6.07332133e+01 3.85525382e+01 -3.05197817e+01 | 6.07332133e+01 3.85525382e+01 -3.05197817e+01 10 1.36684618e+01 -7.29006190e+00 1.52763272e+01 | 1.36684618e+01 -7.29006190e+00 1.52763272e+01 11 -6.05639318e+01 -2.28393938e+01 3.19349062e+01 | -6.05639318e+01 -2.28393938e+01 3.19349062e+01 12 -1.38377432e+01 -8.42308253e+00 -1.66914517e+01 | -1.38377432e+01 -8.42308253e+00 -1.66914517e+01 13 6.07332133e+01 3.85525382e+01 -3.05197817e+01 | 6.07332133e+01 3.85525382e+01 -3.05197817e+01 14 1.36684618e+01 -7.29006190e+00 1.52763272e+01 | 1.36684618e+01 -7.29006190e+00 1.52763272e+01 15 -6.05639318e+01 -2.28393938e+01 3.19349062e+01 | -6.05639318e+01 -2.28393938e+01 3.19349062e+01 16 -1.38377432e+01 -8.42308253e+00 -1.66914517e+01 | -1.38377432e+01 -8.42308253e+00 -1.66914517e+01 17 6.07332133e+01 3.85525382e+01 -3.05197817e+01 | 6.07332133e+01 3.85525382e+01 -3.05197817e+01 18 1.36684618e+01 -7.29006190e+00 1.52763272e+01 | 1.36684618e+01 -7.29006190e+00 1.52763272e+01 19 -6.05639318e+01 -2.28393938e+01 3.19349062e+01 | -6.05639318e+01 -2.28393938e+01 3.19349062e+01 20 -1.38377432e+01 -8.42308253e+00 -1.66914517e+01 | -1.38377432e+01 -8.42308253e+00 -1.66914517e+01 21 6.07332133e+01 3.85525382e+01 -3.05197817e+01 | 6.07332133e+01 3.85525382e+01 -3.05197817e+01 22 1.36684618e+01 -7.29006190e+00 1.52763272e+01 | 1.36684618e+01 -7.29006190e+00 1.52763272e+01 23 -6.05639318e+01 -2.28393938e+01 3.19349062e+01 | -6.05639318e+01 -2.28393938e+01 3.19349062e+01 24 -1.38377432e+01 -8.42308253e+00 -1.66914517e+01 | -1.38377432e+01 -8.42308253e+00 -1.66914517e+01 25 6.07332133e+01 3.85525382e+01 -3.05197817e+01 | 6.07332133e+01 3.85525382e+01 -3.05197817e+01 26 1.36684618e+01 -7.29006190e+00 1.52763272e+01 | 1.36684618e+01 -7.29006190e+00 1.52763272e+01 27 -6.05639318e+01 -2.28393938e+01 3.19349062e+01 | -6.05639318e+01 -2.28393938e+01 3.19349062e+01 28 -1.38377432e+01 -8.42308253e+00 -1.66914517e+01 | -1.38377432e+01 -8.42308253e+00 -1.66914517e+01 29 6.07332133e+01 3.85525382e+01 -3.05197817e+01 | 6.07332133e+01 3.85525382e+01 -3.05197817e+01 30 1.36684618e+01 -7.29006190e+00 1.52763272e+01 | 1.36684618e+01 -7.29006190e+00 1.52763272e+01 31 -6.05639318e+01 -2.28393938e+01 3.19349062e+01 | -6.05639318e+01 -2.28393938e+01 3.19349062e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Cu, PBC = TTF (Configuration in file "config-AgCu-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)) = -5.00250355088 2^p V(r_1,...,r_N) = -5.00250355088 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 -1.12363605e+01 -4.84083262e+00 -5.61560477e+00 | -1.12363605e+01 -4.84083262e+00 -5.61560477e+00 1 1.26348318e+01 4.63521947e+00 -2.02990322e+00 | 1.26348318e+01 4.63521947e+00 -2.02990322e+00 2 -6.39865036e-01 -1.10423375e+00 2.93158635e+00 | -6.39865036e-01 -1.10423375e+00 2.93158635e+00 3 -7.58606305e-01 1.30984691e+00 4.71392164e+00 | -7.58606305e-01 1.30984691e+00 4.71392164e+00 4 -1.12363605e+01 -4.84083262e+00 -5.61560477e+00 | -1.12363605e+01 -4.84083262e+00 -5.61560477e+00 5 1.26348318e+01 4.63521947e+00 -2.02990322e+00 | 1.26348318e+01 4.63521947e+00 -2.02990322e+00 6 -6.39865036e-01 -1.10423375e+00 2.93158635e+00 | -6.39865036e-01 -1.10423375e+00 2.93158635e+00 7 -7.58606305e-01 1.30984691e+00 4.71392164e+00 | -7.58606305e-01 1.30984691e+00 4.71392164e+00 8 -1.12363605e+01 -4.84083262e+00 -5.61560477e+00 | -1.12363605e+01 -4.84083262e+00 -5.61560477e+00 9 1.26348318e+01 4.63521947e+00 -2.02990322e+00 | 1.26348318e+01 4.63521947e+00 -2.02990322e+00 10 -6.39865036e-01 -1.10423375e+00 2.93158635e+00 | -6.39865036e-01 -1.10423375e+00 2.93158635e+00 11 -7.58606305e-01 1.30984691e+00 4.71392164e+00 | -7.58606305e-01 1.30984691e+00 4.71392164e+00 12 -1.12363605e+01 -4.84083262e+00 -5.61560477e+00 | -1.12363605e+01 -4.84083262e+00 -5.61560477e+00 13 1.26348318e+01 4.63521947e+00 -2.02990322e+00 | 1.26348318e+01 4.63521947e+00 -2.02990322e+00 14 -6.39865036e-01 -1.10423375e+00 2.93158635e+00 | -6.39865036e-01 -1.10423375e+00 2.93158635e+00 15 -7.58606305e-01 1.30984691e+00 4.71392164e+00 | -7.58606305e-01 1.30984691e+00 4.71392164e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Cu, PBC = TFT (Configuration in file "config-AgCu-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)) = 40.3625605286 2^p V(r_1,...,r_N) = 40.3625605286 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 4.33763486e+00 -1.73165229e+01 1.70155695e+00 | 4.33763486e+00 -1.73165229e+01 1.70155695e+00 1 3.30322675e+00 1.85196889e+01 2.09829988e+00 | 3.30322675e+00 1.85196889e+01 2.09829988e+00 2 -5.45059491e+00 -9.60479895e+00 -1.33517011e+00 | -5.45059491e+00 -9.60479895e+00 -1.33517011e+00 3 -2.19026670e+00 8.40163298e+00 -2.46468672e+00 | -2.19026670e+00 8.40163298e+00 -2.46468672e+00 4 4.33763486e+00 -1.73165229e+01 1.70155695e+00 | 4.33763486e+00 -1.73165229e+01 1.70155695e+00 5 3.30322675e+00 1.85196889e+01 2.09829988e+00 | 3.30322675e+00 1.85196889e+01 2.09829988e+00 6 -5.45059491e+00 -9.60479895e+00 -1.33517011e+00 | -5.45059491e+00 -9.60479895e+00 -1.33517011e+00 7 -2.19026670e+00 8.40163298e+00 -2.46468672e+00 | -2.19026670e+00 8.40163298e+00 -2.46468672e+00 8 4.33763486e+00 -1.73165229e+01 1.70155695e+00 | 4.33763486e+00 -1.73165229e+01 1.70155695e+00 9 3.30322675e+00 1.85196889e+01 2.09829988e+00 | 3.30322675e+00 1.85196889e+01 2.09829988e+00 10 -5.45059491e+00 -9.60479895e+00 -1.33517011e+00 | -5.45059491e+00 -9.60479895e+00 -1.33517011e+00 11 -2.19026670e+00 8.40163298e+00 -2.46468672e+00 | -2.19026670e+00 8.40163298e+00 -2.46468672e+00 12 4.33763486e+00 -1.73165229e+01 1.70155695e+00 | 4.33763486e+00 -1.73165229e+01 1.70155695e+00 13 3.30322675e+00 1.85196889e+01 2.09829988e+00 | 3.30322675e+00 1.85196889e+01 2.09829988e+00 14 -5.45059491e+00 -9.60479895e+00 -1.33517011e+00 | -5.45059491e+00 -9.60479895e+00 -1.33517011e+00 15 -2.19026670e+00 8.40163298e+00 -2.46468672e+00 | -2.19026670e+00 8.40163298e+00 -2.46468672e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Cu, PBC = TFF (Configuration in file "config-AgCu-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)) = 1.69981318716 2^p V(r_1,...,r_N) = 1.69981318716 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 -2.30941143e+00 -2.43945447e+00 -6.87920728e+00 | -2.30941143e+00 -2.43945447e+00 -6.87920728e+00 1 1.95823143e+00 3.09345451e+00 -5.43311269e+00 | 1.95823143e+00 3.09345451e+00 -5.43311269e+00 2 6.51935540e+00 -1.61286252e+01 4.82425879e+00 | 6.51935540e+00 -1.61286252e+01 4.82425879e+00 3 -6.16817540e+00 1.54746251e+01 7.48806118e+00 | -6.16817540e+00 1.54746251e+01 7.48806118e+00 4 -2.30941143e+00 -2.43945447e+00 -6.87920728e+00 | -2.30941143e+00 -2.43945447e+00 -6.87920728e+00 5 1.95823143e+00 3.09345451e+00 -5.43311269e+00 | 1.95823143e+00 3.09345451e+00 -5.43311269e+00 6 6.51935540e+00 -1.61286252e+01 4.82425879e+00 | 6.51935540e+00 -1.61286252e+01 4.82425879e+00 7 -6.16817540e+00 1.54746251e+01 7.48806118e+00 | -6.16817540e+00 1.54746251e+01 7.48806118e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Cu, PBC = FTT (Configuration in file "config-AgCu-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)) = 18.8031281751 2^p V(r_1,...,r_N) = 18.8031281751 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 -1.22132843e+01 -4.66663168e+00 -4.08214187e+00 | -1.22132843e+01 -4.66663168e+00 -4.08214187e+00 1 1.01347857e+01 1.21774823e+01 -9.37917335e+00 | 1.01347857e+01 1.21774823e+01 -9.37917335e+00 2 7.78142493e+00 -1.01513371e+01 1.13641906e+01 | 7.78142493e+00 -1.01513371e+01 1.13641906e+01 3 -5.70292629e+00 2.64048654e+00 2.09712463e+00 | -5.70292629e+00 2.64048654e+00 2.09712463e+00 4 -1.22132843e+01 -4.66663168e+00 -4.08214187e+00 | -1.22132843e+01 -4.66663168e+00 -4.08214187e+00 5 1.01347857e+01 1.21774823e+01 -9.37917335e+00 | 1.01347857e+01 1.21774823e+01 -9.37917335e+00 6 7.78142493e+00 -1.01513371e+01 1.13641906e+01 | 7.78142493e+00 -1.01513371e+01 1.13641906e+01 7 -5.70292629e+00 2.64048654e+00 2.09712463e+00 | -5.70292629e+00 2.64048654e+00 2.09712463e+00 8 -1.22132843e+01 -4.66663168e+00 -4.08214187e+00 | -1.22132843e+01 -4.66663168e+00 -4.08214187e+00 9 1.01347857e+01 1.21774823e+01 -9.37917335e+00 | 1.01347857e+01 1.21774823e+01 -9.37917335e+00 10 7.78142493e+00 -1.01513371e+01 1.13641906e+01 | 7.78142493e+00 -1.01513371e+01 1.13641906e+01 11 -5.70292629e+00 2.64048654e+00 2.09712463e+00 | -5.70292629e+00 2.64048654e+00 2.09712463e+00 12 -1.22132843e+01 -4.66663168e+00 -4.08214187e+00 | -1.22132843e+01 -4.66663168e+00 -4.08214187e+00 13 1.01347857e+01 1.21774823e+01 -9.37917335e+00 | 1.01347857e+01 1.21774823e+01 -9.37917335e+00 14 7.78142493e+00 -1.01513371e+01 1.13641906e+01 | 7.78142493e+00 -1.01513371e+01 1.13641906e+01 15 -5.70292629e+00 2.64048654e+00 2.09712463e+00 | -5.70292629e+00 2.64048654e+00 2.09712463e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Cu, PBC = FTF (Configuration in file "config-AgCu-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 13.320506027 2^p V(r_1,...,r_N) = 13.320506027 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 -1.01429777e+01 1.50382261e+00 -1.13242885e+01 | -1.01429777e+01 1.50382261e+00 -1.13242885e+01 1 8.67729765e+00 -2.42916658e+00 -1.26077693e+01 | 8.67729765e+00 -2.42916658e+00 -1.26077693e+01 2 1.48878746e+01 -1.10377049e+00 1.00010291e+01 | 1.48878746e+01 -1.10377049e+00 1.00010291e+01 3 -1.34221945e+01 2.02911446e+00 1.39310287e+01 | -1.34221945e+01 2.02911446e+00 1.39310287e+01 4 -1.01429777e+01 1.50382261e+00 -1.13242885e+01 | -1.01429777e+01 1.50382261e+00 -1.13242885e+01 5 8.67729765e+00 -2.42916658e+00 -1.26077693e+01 | 8.67729765e+00 -2.42916658e+00 -1.26077693e+01 6 1.48878746e+01 -1.10377049e+00 1.00010291e+01 | 1.48878746e+01 -1.10377049e+00 1.00010291e+01 7 -1.34221945e+01 2.02911446e+00 1.39310287e+01 | -1.34221945e+01 2.02911446e+00 1.39310287e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Cu, PBC = FFT (Configuration in file "config-AgCu-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)) = 0.897625958104 2^p V(r_1,...,r_N) = 0.897625958104 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 -2.18939635e+00 -6.08911593e+00 -2.18771165e+00 | -2.18939635e+00 -6.08911593e+00 -2.18771165e+00 1 1.29867152e+01 8.90732804e+00 -5.63316441e+00 | 1.29867152e+01 8.90732804e+00 -5.63316441e+00 2 5.16374872e+00 -6.49134989e+00 7.78795249e-01 | 5.16374872e+00 -6.49134989e+00 7.78795249e-01 3 -1.59610676e+01 3.67313778e+00 7.04208082e+00 | -1.59610676e+01 3.67313778e+00 7.04208082e+00 4 -2.18939635e+00 -6.08911593e+00 -2.18771165e+00 | -2.18939635e+00 -6.08911593e+00 -2.18771165e+00 5 1.29867152e+01 8.90732804e+00 -5.63316441e+00 | 1.29867152e+01 8.90732804e+00 -5.63316441e+00 6 5.16374872e+00 -6.49134989e+00 7.78795249e-01 | 5.16374872e+00 -6.49134989e+00 7.78795249e-01 7 -1.59610676e+01 3.67313778e+00 7.04208082e+00 | -1.59610676e+01 3.67313778e+00 7.04208082e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.