!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_QuinticClampedSpline_Kim_2021_PtAu__MO_463728687265_001 Supported species : Au Pt random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TTT (Configuration in file "config-Au-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)) = 968.3733723947252 2^p V(r_1,...,r_N) = 968.3733723947287 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 9.03426311e+01 -1.34656918e+02 -4.51292120e+01 | 9.03426311e+01 -1.34656918e+02 -4.51292120e+01 1 -1.56283242e+02 1.09182525e+02 -6.33125147e+01 | -1.56283242e+02 1.09182525e+02 -6.33125147e+01 2 -2.38112196e+01 -5.46822957e+01 -9.88063233e+00 | -2.38112196e+01 -5.46822957e+01 -9.88063233e+00 3 8.97518309e+01 8.01566883e+01 1.18322359e+02 | 8.97518309e+01 8.01566883e+01 1.18322359e+02 4 9.03426311e+01 -1.34656918e+02 -4.51292120e+01 | 9.03426311e+01 -1.34656918e+02 -4.51292120e+01 5 -1.56283242e+02 1.09182525e+02 -6.33125147e+01 | -1.56283242e+02 1.09182525e+02 -6.33125147e+01 6 -2.38112196e+01 -5.46822957e+01 -9.88063233e+00 | -2.38112196e+01 -5.46822957e+01 -9.88063233e+00 7 8.97518309e+01 8.01566883e+01 1.18322359e+02 | 8.97518309e+01 8.01566883e+01 1.18322359e+02 8 9.03426311e+01 -1.34656918e+02 -4.51292120e+01 | 9.03426311e+01 -1.34656918e+02 -4.51292120e+01 9 -1.56283242e+02 1.09182525e+02 -6.33125147e+01 | -1.56283242e+02 1.09182525e+02 -6.33125147e+01 10 -2.38112196e+01 -5.46822957e+01 -9.88063233e+00 | -2.38112196e+01 -5.46822957e+01 -9.88063233e+00 11 8.97518309e+01 8.01566883e+01 1.18322359e+02 | 8.97518309e+01 8.01566883e+01 1.18322359e+02 12 9.03426311e+01 -1.34656918e+02 -4.51292120e+01 | 9.03426311e+01 -1.34656918e+02 -4.51292120e+01 13 -1.56283242e+02 1.09182525e+02 -6.33125147e+01 | -1.56283242e+02 1.09182525e+02 -6.33125147e+01 14 -2.38112196e+01 -5.46822957e+01 -9.88063233e+00 | -2.38112196e+01 -5.46822957e+01 -9.88063233e+00 15 8.97518309e+01 8.01566883e+01 1.18322359e+02 | 8.97518309e+01 8.01566883e+01 1.18322359e+02 16 9.03426311e+01 -1.34656918e+02 -4.51292120e+01 | 9.03426311e+01 -1.34656918e+02 -4.51292120e+01 17 -1.56283242e+02 1.09182525e+02 -6.33125147e+01 | -1.56283242e+02 1.09182525e+02 -6.33125147e+01 18 -2.38112196e+01 -5.46822957e+01 -9.88063233e+00 | -2.38112196e+01 -5.46822957e+01 -9.88063233e+00 19 8.97518309e+01 8.01566883e+01 1.18322359e+02 | 8.97518309e+01 8.01566883e+01 1.18322359e+02 20 9.03426311e+01 -1.34656918e+02 -4.51292120e+01 | 9.03426311e+01 -1.34656918e+02 -4.51292120e+01 21 -1.56283242e+02 1.09182525e+02 -6.33125147e+01 | -1.56283242e+02 1.09182525e+02 -6.33125147e+01 22 -2.38112196e+01 -5.46822957e+01 -9.88063233e+00 | -2.38112196e+01 -5.46822957e+01 -9.88063233e+00 23 8.97518309e+01 8.01566883e+01 1.18322359e+02 | 8.97518309e+01 8.01566883e+01 1.18322359e+02 24 9.03426311e+01 -1.34656918e+02 -4.51292120e+01 | 9.03426311e+01 -1.34656918e+02 -4.51292120e+01 25 -1.56283242e+02 1.09182525e+02 -6.33125147e+01 | -1.56283242e+02 1.09182525e+02 -6.33125147e+01 26 -2.38112196e+01 -5.46822957e+01 -9.88063233e+00 | -2.38112196e+01 -5.46822957e+01 -9.88063233e+00 27 8.97518309e+01 8.01566883e+01 1.18322359e+02 | 8.97518309e+01 8.01566883e+01 1.18322359e+02 28 9.03426311e+01 -1.34656918e+02 -4.51292120e+01 | 9.03426311e+01 -1.34656918e+02 -4.51292120e+01 29 -1.56283242e+02 1.09182525e+02 -6.33125147e+01 | -1.56283242e+02 1.09182525e+02 -6.33125147e+01 30 -2.38112196e+01 -5.46822957e+01 -9.88063233e+00 | -2.38112196e+01 -5.46822957e+01 -9.88063233e+00 31 8.97518309e+01 8.01566883e+01 1.18322359e+02 | 8.97518309e+01 8.01566883e+01 1.18322359e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TTF (Configuration in file "config-Au-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)) = 381.99364973753177 2^p V(r_1,...,r_N) = 381.99364973753114 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 -2.21602112e+01 2.26977156e+01 -9.44465190e+01 | -2.21602112e+01 2.26977156e+01 -9.44465190e+01 1 4.92664203e+01 2.78854247e+01 -1.17667461e+02 | 4.92664203e+01 2.78854247e+01 -1.17667461e+02 2 1.26777206e+00 -4.86551448e+01 8.64971198e+01 | 1.26777206e+00 -4.86551448e+01 8.64971198e+01 3 -2.83739812e+01 -1.92799551e+00 1.25616860e+02 | -2.83739812e+01 -1.92799551e+00 1.25616860e+02 4 -2.21602112e+01 2.26977156e+01 -9.44465190e+01 | -2.21602112e+01 2.26977156e+01 -9.44465190e+01 5 4.92664203e+01 2.78854247e+01 -1.17667461e+02 | 4.92664203e+01 2.78854247e+01 -1.17667461e+02 6 1.26777206e+00 -4.86551448e+01 8.64971198e+01 | 1.26777206e+00 -4.86551448e+01 8.64971198e+01 7 -2.83739812e+01 -1.92799551e+00 1.25616860e+02 | -2.83739812e+01 -1.92799551e+00 1.25616860e+02 8 -2.21602112e+01 2.26977156e+01 -9.44465190e+01 | -2.21602112e+01 2.26977156e+01 -9.44465190e+01 9 4.92664203e+01 2.78854247e+01 -1.17667461e+02 | 4.92664203e+01 2.78854247e+01 -1.17667461e+02 10 1.26777206e+00 -4.86551448e+01 8.64971198e+01 | 1.26777206e+00 -4.86551448e+01 8.64971198e+01 11 -2.83739812e+01 -1.92799551e+00 1.25616860e+02 | -2.83739812e+01 -1.92799551e+00 1.25616860e+02 12 -2.21602112e+01 2.26977156e+01 -9.44465190e+01 | -2.21602112e+01 2.26977156e+01 -9.44465190e+01 13 4.92664203e+01 2.78854247e+01 -1.17667461e+02 | 4.92664203e+01 2.78854247e+01 -1.17667461e+02 14 1.26777206e+00 -4.86551448e+01 8.64971198e+01 | 1.26777206e+00 -4.86551448e+01 8.64971198e+01 15 -2.83739812e+01 -1.92799551e+00 1.25616860e+02 | -2.83739812e+01 -1.92799551e+00 1.25616860e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TFT (Configuration in file "config-Au-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)) = 350.3642962294408 2^p V(r_1,...,r_N) = 350.3642962294402 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 -7.67715022e+01 -6.08617836e+01 1.01445241e+02 | -7.67715022e+01 -6.08617836e+01 1.01445241e+02 1 4.72544431e+01 5.97023080e+01 8.30738671e+01 | 4.72544431e+01 5.97023080e+01 8.30738671e+01 2 8.96154122e+01 -7.33242639e+01 -1.10137107e+02 | 8.96154122e+01 -7.33242639e+01 -1.10137107e+02 3 -6.00983531e+01 7.44837396e+01 -7.43820008e+01 | -6.00983531e+01 7.44837396e+01 -7.43820008e+01 4 -7.67715022e+01 -6.08617836e+01 1.01445241e+02 | -7.67715022e+01 -6.08617836e+01 1.01445241e+02 5 4.72544431e+01 5.97023080e+01 8.30738671e+01 | 4.72544431e+01 5.97023080e+01 8.30738671e+01 6 8.96154122e+01 -7.33242639e+01 -1.10137107e+02 | 8.96154122e+01 -7.33242639e+01 -1.10137107e+02 7 -6.00983531e+01 7.44837396e+01 -7.43820008e+01 | -6.00983531e+01 7.44837396e+01 -7.43820008e+01 8 -7.67715022e+01 -6.08617836e+01 1.01445241e+02 | -7.67715022e+01 -6.08617836e+01 1.01445241e+02 9 4.72544431e+01 5.97023080e+01 8.30738671e+01 | 4.72544431e+01 5.97023080e+01 8.30738671e+01 10 8.96154122e+01 -7.33242639e+01 -1.10137107e+02 | 8.96154122e+01 -7.33242639e+01 -1.10137107e+02 11 -6.00983531e+01 7.44837396e+01 -7.43820008e+01 | -6.00983531e+01 7.44837396e+01 -7.43820008e+01 12 -7.67715022e+01 -6.08617836e+01 1.01445241e+02 | -7.67715022e+01 -6.08617836e+01 1.01445241e+02 13 4.72544431e+01 5.97023080e+01 8.30738671e+01 | 4.72544431e+01 5.97023080e+01 8.30738671e+01 14 8.96154122e+01 -7.33242639e+01 -1.10137107e+02 | 8.96154122e+01 -7.33242639e+01 -1.10137107e+02 15 -6.00983531e+01 7.44837396e+01 -7.43820008e+01 | -6.00983531e+01 7.44837396e+01 -7.43820008e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TFF (Configuration in file "config-Au-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)) = 238.84749677911537 2^p V(r_1,...,r_N) = 238.84749677911535 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 -8.31476008e+01 -8.76886710e+01 -1.12835067e+02 | -8.31476008e+01 -8.76886710e+01 -1.12835067e+02 1 5.64459275e+01 1.89991133e+02 -1.58593741e+02 | 5.64459275e+01 1.89991133e+02 -1.58593741e+02 2 7.70512556e+01 -1.81687534e+02 1.90416206e+02 | 7.70512556e+01 -1.81687534e+02 1.90416206e+02 3 -5.03495822e+01 7.93850729e+01 8.10126011e+01 | -5.03495822e+01 7.93850729e+01 8.10126011e+01 4 -8.31476008e+01 -8.76886710e+01 -1.12835067e+02 | -8.31476008e+01 -8.76886710e+01 -1.12835067e+02 5 5.64459275e+01 1.89991133e+02 -1.58593741e+02 | 5.64459275e+01 1.89991133e+02 -1.58593741e+02 6 7.70512556e+01 -1.81687534e+02 1.90416206e+02 | 7.70512556e+01 -1.81687534e+02 1.90416206e+02 7 -5.03495822e+01 7.93850729e+01 8.10126011e+01 | -5.03495822e+01 7.93850729e+01 8.10126011e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = FTT (Configuration in file "config-Au-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)) = 366.683374926709 2^p V(r_1,...,r_N) = 366.68337492670895 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 -7.91471800e+01 1.64625521e+01 1.65318078e+01 | -7.91471800e+01 1.64625521e+01 1.65318078e+01 1 8.31503079e+01 -7.28838188e+01 6.79019300e+01 | 8.31503079e+01 -7.28838188e+01 6.79019300e+01 2 9.52344362e+01 9.45492334e+01 -6.35876315e+01 | 9.52344362e+01 9.45492334e+01 -6.35876315e+01 3 -9.92375640e+01 -3.81279667e+01 -2.08461063e+01 | -9.92375640e+01 -3.81279667e+01 -2.08461063e+01 4 -7.91471800e+01 1.64625521e+01 1.65318078e+01 | -7.91471800e+01 1.64625521e+01 1.65318078e+01 5 8.31503079e+01 -7.28838188e+01 6.79019300e+01 | 8.31503079e+01 -7.28838188e+01 6.79019300e+01 6 9.52344362e+01 9.45492334e+01 -6.35876315e+01 | 9.52344362e+01 9.45492334e+01 -6.35876315e+01 7 -9.92375640e+01 -3.81279667e+01 -2.08461063e+01 | -9.92375640e+01 -3.81279667e+01 -2.08461063e+01 8 -7.91471800e+01 1.64625521e+01 1.65318078e+01 | -7.91471800e+01 1.64625521e+01 1.65318078e+01 9 8.31503079e+01 -7.28838188e+01 6.79019300e+01 | 8.31503079e+01 -7.28838188e+01 6.79019300e+01 10 9.52344362e+01 9.45492334e+01 -6.35876315e+01 | 9.52344362e+01 9.45492334e+01 -6.35876315e+01 11 -9.92375640e+01 -3.81279667e+01 -2.08461063e+01 | -9.92375640e+01 -3.81279667e+01 -2.08461063e+01 12 -7.91471800e+01 1.64625521e+01 1.65318078e+01 | -7.91471800e+01 1.64625521e+01 1.65318078e+01 13 8.31503079e+01 -7.28838188e+01 6.79019300e+01 | 8.31503079e+01 -7.28838188e+01 6.79019300e+01 14 9.52344362e+01 9.45492334e+01 -6.35876315e+01 | 9.52344362e+01 9.45492334e+01 -6.35876315e+01 15 -9.92375640e+01 -3.81279667e+01 -2.08461063e+01 | -9.92375640e+01 -3.81279667e+01 -2.08461063e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = FTF (Configuration in file "config-Au-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)) = 334.4908898823668 2^p V(r_1,...,r_N) = 334.4908898823669 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 -1.74880581e+02 1.18678615e+02 -1.51159551e+02 | -1.74880581e+02 1.18678615e+02 -1.51159551e+02 1 2.20221963e+02 -1.19467387e+02 -1.61864847e+02 | 2.20221963e+02 -1.19467387e+02 -1.61864847e+02 2 1.56810026e+02 7.87519565e+01 1.38317787e+02 | 1.56810026e+02 7.87519565e+01 1.38317787e+02 3 -2.02151408e+02 -7.79631844e+01 1.74706612e+02 | -2.02151408e+02 -7.79631844e+01 1.74706612e+02 4 -1.74880581e+02 1.18678615e+02 -1.51159551e+02 | -1.74880581e+02 1.18678615e+02 -1.51159551e+02 5 2.20221963e+02 -1.19467387e+02 -1.61864847e+02 | 2.20221963e+02 -1.19467387e+02 -1.61864847e+02 6 1.56810026e+02 7.87519565e+01 1.38317787e+02 | 1.56810026e+02 7.87519565e+01 1.38317787e+02 7 -2.02151408e+02 -7.79631844e+01 1.74706612e+02 | -2.02151408e+02 -7.79631844e+01 1.74706612e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = FFT (Configuration in file "config-Au-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)) = 95.69313898306561 2^p V(r_1,...,r_N) = 95.69313898306557 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 -4.97055174e+01 -7.40775771e+01 -4.62673789e+01 | -4.97055174e+01 -7.40775771e+01 -4.62673789e+01 1 6.47825526e+01 6.29042451e+01 -6.19428118e+01 | 6.47825526e+01 6.29042451e+01 -6.19428118e+01 2 4.26118763e+01 -6.27494893e+01 4.72879648e+01 | 4.26118763e+01 -6.27494893e+01 4.72879648e+01 3 -5.76889115e+01 7.39228213e+01 6.09222259e+01 | -5.76889115e+01 7.39228213e+01 6.09222259e+01 4 -4.97055174e+01 -7.40775771e+01 -4.62673789e+01 | -4.97055174e+01 -7.40775771e+01 -4.62673789e+01 5 6.47825526e+01 6.29042451e+01 -6.19428118e+01 | 6.47825526e+01 6.29042451e+01 -6.19428118e+01 6 4.26118763e+01 -6.27494893e+01 4.72879648e+01 | 4.26118763e+01 -6.27494893e+01 4.72879648e+01 7 -5.76889115e+01 7.39228213e+01 6.09222259e+01 | -5.76889115e+01 7.39228213e+01 6.09222259e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TTT (Configuration in file "config-Pt-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)) = 123.57784071820045 2^p V(r_1,...,r_N) = 123.5778407181996 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 -7.76883897e+00 1.61618988e+01 3.15115470e+00 | -7.76883897e+00 1.61618988e+01 3.15115470e+00 1 -2.70004419e+00 -1.33126679e+01 9.63676410e+00 | -2.70004419e+00 -1.33126679e+01 9.63676410e+00 2 -2.66625468e+00 2.03603351e+01 -1.59408667e+01 | -2.66625468e+00 2.03603351e+01 -1.59408667e+01 3 1.31351378e+01 -2.32095661e+01 3.15294789e+00 | 1.31351378e+01 -2.32095661e+01 3.15294789e+00 4 -7.76883897e+00 1.61618988e+01 3.15115470e+00 | -7.76883897e+00 1.61618988e+01 3.15115470e+00 5 -2.70004419e+00 -1.33126679e+01 9.63676410e+00 | -2.70004419e+00 -1.33126679e+01 9.63676410e+00 6 -2.66625468e+00 2.03603351e+01 -1.59408667e+01 | -2.66625468e+00 2.03603351e+01 -1.59408667e+01 7 1.31351378e+01 -2.32095661e+01 3.15294789e+00 | 1.31351378e+01 -2.32095661e+01 3.15294789e+00 8 -7.76883897e+00 1.61618988e+01 3.15115470e+00 | -7.76883897e+00 1.61618988e+01 3.15115470e+00 9 -2.70004419e+00 -1.33126679e+01 9.63676410e+00 | -2.70004419e+00 -1.33126679e+01 9.63676410e+00 10 -2.66625468e+00 2.03603351e+01 -1.59408667e+01 | -2.66625468e+00 2.03603351e+01 -1.59408667e+01 11 1.31351378e+01 -2.32095661e+01 3.15294789e+00 | 1.31351378e+01 -2.32095661e+01 3.15294789e+00 12 -7.76883897e+00 1.61618988e+01 3.15115470e+00 | -7.76883897e+00 1.61618988e+01 3.15115470e+00 13 -2.70004419e+00 -1.33126679e+01 9.63676410e+00 | -2.70004419e+00 -1.33126679e+01 9.63676410e+00 14 -2.66625468e+00 2.03603351e+01 -1.59408667e+01 | -2.66625468e+00 2.03603351e+01 -1.59408667e+01 15 1.31351378e+01 -2.32095661e+01 3.15294789e+00 | 1.31351378e+01 -2.32095661e+01 3.15294789e+00 16 -7.76883897e+00 1.61618988e+01 3.15115470e+00 | -7.76883897e+00 1.61618988e+01 3.15115470e+00 17 -2.70004419e+00 -1.33126679e+01 9.63676410e+00 | -2.70004419e+00 -1.33126679e+01 9.63676410e+00 18 -2.66625468e+00 2.03603351e+01 -1.59408667e+01 | -2.66625468e+00 2.03603351e+01 -1.59408667e+01 19 1.31351378e+01 -2.32095661e+01 3.15294789e+00 | 1.31351378e+01 -2.32095661e+01 3.15294789e+00 20 -7.76883897e+00 1.61618988e+01 3.15115470e+00 | -7.76883897e+00 1.61618988e+01 3.15115470e+00 21 -2.70004419e+00 -1.33126679e+01 9.63676410e+00 | -2.70004419e+00 -1.33126679e+01 9.63676410e+00 22 -2.66625468e+00 2.03603351e+01 -1.59408667e+01 | -2.66625468e+00 2.03603351e+01 -1.59408667e+01 23 1.31351378e+01 -2.32095661e+01 3.15294789e+00 | 1.31351378e+01 -2.32095661e+01 3.15294789e+00 24 -7.76883897e+00 1.61618988e+01 3.15115470e+00 | -7.76883897e+00 1.61618988e+01 3.15115470e+00 25 -2.70004419e+00 -1.33126679e+01 9.63676410e+00 | -2.70004419e+00 -1.33126679e+01 9.63676410e+00 26 -2.66625468e+00 2.03603351e+01 -1.59408667e+01 | -2.66625468e+00 2.03603351e+01 -1.59408667e+01 27 1.31351378e+01 -2.32095661e+01 3.15294789e+00 | 1.31351378e+01 -2.32095661e+01 3.15294789e+00 28 -7.76883897e+00 1.61618988e+01 3.15115470e+00 | -7.76883897e+00 1.61618988e+01 3.15115470e+00 29 -2.70004419e+00 -1.33126679e+01 9.63676410e+00 | -2.70004419e+00 -1.33126679e+01 9.63676410e+00 30 -2.66625468e+00 2.03603351e+01 -1.59408667e+01 | -2.66625468e+00 2.03603351e+01 -1.59408667e+01 31 1.31351378e+01 -2.32095661e+01 3.15294789e+00 | 1.31351378e+01 -2.32095661e+01 3.15294789e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TTF (Configuration in file "config-Pt-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)) = 109.30657387751673 2^p V(r_1,...,r_N) = 109.30657387751643 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 6.43960689e+00 -1.05436358e+01 -2.56667016e+01 | 6.43960689e+00 -1.05436358e+01 -2.56667016e+01 1 -1.32907491e+01 1.86732386e+01 -2.82642784e+01 | -1.32907491e+01 1.86732386e+01 -2.82642784e+01 2 1.68233435e+01 -1.65970564e+01 2.95518548e+01 | 1.68233435e+01 -1.65970564e+01 2.95518548e+01 3 -9.97220127e+00 8.46745360e+00 2.43791253e+01 | -9.97220127e+00 8.46745360e+00 2.43791253e+01 4 6.43960689e+00 -1.05436358e+01 -2.56667016e+01 | 6.43960689e+00 -1.05436358e+01 -2.56667016e+01 5 -1.32907491e+01 1.86732386e+01 -2.82642784e+01 | -1.32907491e+01 1.86732386e+01 -2.82642784e+01 6 1.68233435e+01 -1.65970564e+01 2.95518548e+01 | 1.68233435e+01 -1.65970564e+01 2.95518548e+01 7 -9.97220127e+00 8.46745360e+00 2.43791253e+01 | -9.97220127e+00 8.46745360e+00 2.43791253e+01 8 6.43960689e+00 -1.05436358e+01 -2.56667016e+01 | 6.43960689e+00 -1.05436358e+01 -2.56667016e+01 9 -1.32907491e+01 1.86732386e+01 -2.82642784e+01 | -1.32907491e+01 1.86732386e+01 -2.82642784e+01 10 1.68233435e+01 -1.65970564e+01 2.95518548e+01 | 1.68233435e+01 -1.65970564e+01 2.95518548e+01 11 -9.97220127e+00 8.46745360e+00 2.43791253e+01 | -9.97220127e+00 8.46745360e+00 2.43791253e+01 12 6.43960689e+00 -1.05436358e+01 -2.56667016e+01 | 6.43960689e+00 -1.05436358e+01 -2.56667016e+01 13 -1.32907491e+01 1.86732386e+01 -2.82642784e+01 | -1.32907491e+01 1.86732386e+01 -2.82642784e+01 14 1.68233435e+01 -1.65970564e+01 2.95518548e+01 | 1.68233435e+01 -1.65970564e+01 2.95518548e+01 15 -9.97220127e+00 8.46745360e+00 2.43791253e+01 | -9.97220127e+00 8.46745360e+00 2.43791253e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TFT (Configuration in file "config-Pt-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)) = 119.22320552385644 2^p V(r_1,...,r_N) = 119.22320552385611 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 2.86148129e+01 -3.00330581e+01 3.28479296e+01 | 2.86148129e+01 -3.00330581e+01 3.28479296e+01 1 4.11449991e+00 2.75834086e+01 2.56865869e+01 | 4.11449991e+00 2.75834086e+01 2.56865869e+01 2 -2.03705242e+01 -2.41843722e+01 -3.10099195e+01 | -2.03705242e+01 -2.41843722e+01 -3.10099195e+01 3 -1.23587887e+01 2.66340217e+01 -2.75245971e+01 | -1.23587887e+01 2.66340217e+01 -2.75245971e+01 4 2.86148129e+01 -3.00330581e+01 3.28479296e+01 | 2.86148129e+01 -3.00330581e+01 3.28479296e+01 5 4.11449991e+00 2.75834086e+01 2.56865869e+01 | 4.11449991e+00 2.75834086e+01 2.56865869e+01 6 -2.03705242e+01 -2.41843722e+01 -3.10099195e+01 | -2.03705242e+01 -2.41843722e+01 -3.10099195e+01 7 -1.23587887e+01 2.66340217e+01 -2.75245971e+01 | -1.23587887e+01 2.66340217e+01 -2.75245971e+01 8 2.86148129e+01 -3.00330581e+01 3.28479296e+01 | 2.86148129e+01 -3.00330581e+01 3.28479296e+01 9 4.11449991e+00 2.75834086e+01 2.56865869e+01 | 4.11449991e+00 2.75834086e+01 2.56865869e+01 10 -2.03705242e+01 -2.41843722e+01 -3.10099195e+01 | -2.03705242e+01 -2.41843722e+01 -3.10099195e+01 11 -1.23587887e+01 2.66340217e+01 -2.75245971e+01 | -1.23587887e+01 2.66340217e+01 -2.75245971e+01 12 2.86148129e+01 -3.00330581e+01 3.28479296e+01 | 2.86148129e+01 -3.00330581e+01 3.28479296e+01 13 4.11449991e+00 2.75834086e+01 2.56865869e+01 | 4.11449991e+00 2.75834086e+01 2.56865869e+01 14 -2.03705242e+01 -2.41843722e+01 -3.10099195e+01 | -2.03705242e+01 -2.41843722e+01 -3.10099195e+01 15 -1.23587887e+01 2.66340217e+01 -2.75245971e+01 | -1.23587887e+01 2.66340217e+01 -2.75245971e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TFF (Configuration in file "config-Pt-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)) = 52.06855965322849 2^p V(r_1,...,r_N) = 52.06855965322854 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 1.01557083e+01 -3.20444335e+01 -2.69794409e+01 | 1.01557083e+01 -3.20444335e+01 -2.69794409e+01 1 -9.93698649e-01 2.38620426e+01 -2.73304167e+01 | -9.93698649e-01 2.38620426e+01 -2.73304167e+01 2 -1.05399578e+00 -2.22720002e+01 2.71455928e+01 | -1.05399578e+00 -2.22720002e+01 2.71455928e+01 3 -8.10801390e+00 3.04543911e+01 2.71642647e+01 | -8.10801390e+00 3.04543911e+01 2.71642647e+01 4 1.01557083e+01 -3.20444335e+01 -2.69794409e+01 | 1.01557083e+01 -3.20444335e+01 -2.69794409e+01 5 -9.93698649e-01 2.38620426e+01 -2.73304167e+01 | -9.93698649e-01 2.38620426e+01 -2.73304167e+01 6 -1.05399578e+00 -2.22720002e+01 2.71455928e+01 | -1.05399578e+00 -2.22720002e+01 2.71455928e+01 7 -8.10801390e+00 3.04543911e+01 2.71642647e+01 | -8.10801390e+00 3.04543911e+01 2.71642647e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = FTT (Configuration in file "config-Pt-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)) = 78.69490999819165 2^p V(r_1,...,r_N) = 78.69490999819149 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 -1.81417026e+01 -3.37294392e+01 -3.53370220e+01 | -1.81417026e+01 -3.37294392e+01 -3.53370220e+01 1 1.42737871e+01 1.20270356e+01 -1.21716363e+01 | 1.42737871e+01 1.20270356e+01 -1.21716363e+01 2 1.96719797e+01 -1.34632433e+01 1.37115405e+01 | 1.96719797e+01 -1.34632433e+01 1.37115405e+01 3 -1.58040642e+01 3.51656469e+01 3.37971178e+01 | -1.58040642e+01 3.51656469e+01 3.37971178e+01 4 -1.81417026e+01 -3.37294392e+01 -3.53370220e+01 | -1.81417026e+01 -3.37294392e+01 -3.53370220e+01 5 1.42737871e+01 1.20270356e+01 -1.21716363e+01 | 1.42737871e+01 1.20270356e+01 -1.21716363e+01 6 1.96719797e+01 -1.34632433e+01 1.37115405e+01 | 1.96719797e+01 -1.34632433e+01 1.37115405e+01 7 -1.58040642e+01 3.51656469e+01 3.37971178e+01 | -1.58040642e+01 3.51656469e+01 3.37971178e+01 8 -1.81417026e+01 -3.37294392e+01 -3.53370220e+01 | -1.81417026e+01 -3.37294392e+01 -3.53370220e+01 9 1.42737871e+01 1.20270356e+01 -1.21716363e+01 | 1.42737871e+01 1.20270356e+01 -1.21716363e+01 10 1.96719797e+01 -1.34632433e+01 1.37115405e+01 | 1.96719797e+01 -1.34632433e+01 1.37115405e+01 11 -1.58040642e+01 3.51656469e+01 3.37971178e+01 | -1.58040642e+01 3.51656469e+01 3.37971178e+01 12 -1.81417026e+01 -3.37294392e+01 -3.53370220e+01 | -1.81417026e+01 -3.37294392e+01 -3.53370220e+01 13 1.42737871e+01 1.20270356e+01 -1.21716363e+01 | 1.42737871e+01 1.20270356e+01 -1.21716363e+01 14 1.96719797e+01 -1.34632433e+01 1.37115405e+01 | 1.96719797e+01 -1.34632433e+01 1.37115405e+01 15 -1.58040642e+01 3.51656469e+01 3.37971178e+01 | -1.58040642e+01 3.51656469e+01 3.37971178e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = FTF (Configuration in file "config-Pt-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)) = 57.35811895112389 2^p V(r_1,...,r_N) = 57.35811895112386 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 -2.65861619e+01 -1.40271419e+01 -2.28197932e+01 | -2.65861619e+01 -1.40271419e+01 -2.28197932e+01 1 3.56110569e+01 1.94235616e+01 -3.03225705e+01 | 3.56110569e+01 1.94235616e+01 -3.03225705e+01 2 2.51916379e+01 -2.07093180e+01 3.09532829e+01 | 2.51916379e+01 -2.07093180e+01 3.09532829e+01 3 -3.42165329e+01 1.53128983e+01 2.21890809e+01 | -3.42165329e+01 1.53128983e+01 2.21890809e+01 4 -2.65861619e+01 -1.40271419e+01 -2.28197932e+01 | -2.65861619e+01 -1.40271419e+01 -2.28197932e+01 5 3.56110569e+01 1.94235616e+01 -3.03225705e+01 | 3.56110569e+01 1.94235616e+01 -3.03225705e+01 6 2.51916379e+01 -2.07093180e+01 3.09532829e+01 | 2.51916379e+01 -2.07093180e+01 3.09532829e+01 7 -3.42165329e+01 1.53128983e+01 2.21890809e+01 | -3.42165329e+01 1.53128983e+01 2.21890809e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = FFT (Configuration in file "config-Pt-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)) = 38.71730272954221 2^p V(r_1,...,r_N) = 38.71730272954224 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 -1.64909741e+01 -2.77114664e+01 1.04396844e+01 | -1.64909741e+01 -2.77114664e+01 1.04396844e+01 1 2.35460220e+01 2.22545825e+01 1.04902715e+01 | 2.35460220e+01 2.22545825e+01 1.04902715e+01 2 1.92668345e+01 -1.57226946e+01 -1.54878483e+00 | 1.92668345e+01 -1.57226946e+01 -1.54878483e+00 3 -2.63218825e+01 2.11795785e+01 -1.93811710e+01 | -2.63218825e+01 2.11795785e+01 -1.93811710e+01 4 -1.64909741e+01 -2.77114664e+01 1.04396844e+01 | -1.64909741e+01 -2.77114664e+01 1.04396844e+01 5 2.35460220e+01 2.22545825e+01 1.04902715e+01 | 2.35460220e+01 2.22545825e+01 1.04902715e+01 6 1.92668345e+01 -1.57226946e+01 -1.54878483e+00 | 1.92668345e+01 -1.57226946e+01 -1.54878483e+00 7 -2.63218825e+01 2.11795785e+01 -1.93811710e+01 | -2.63218825e+01 2.11795785e+01 -1.93811710e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Pt, PBC = TTT (Configuration in file "config-AuPt-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)) = 1001.1367618597282 2^p V(r_1,...,r_N) = 1001.1367618597235 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 -2.50051989e+02 2.29652242e+02 5.24936574e+01 | -2.50051989e+02 2.29652242e+02 5.24936574e+01 1 2.11923209e+02 -2.09638550e+02 -5.34216291e+01 | 2.11923209e+02 -2.09638550e+02 -5.34216291e+01 2 8.55250644e+01 3.66077680e+01 -2.72875143e+01 | 8.55250644e+01 3.66077680e+01 -2.72875143e+01 3 -4.73962845e+01 -5.66214601e+01 2.82154860e+01 | -4.73962845e+01 -5.66214601e+01 2.82154860e+01 4 -2.50051989e+02 2.29652242e+02 5.24936574e+01 | -2.50051989e+02 2.29652242e+02 5.24936574e+01 5 2.11923209e+02 -2.09638550e+02 -5.34216291e+01 | 2.11923209e+02 -2.09638550e+02 -5.34216291e+01 6 8.55250644e+01 3.66077680e+01 -2.72875143e+01 | 8.55250644e+01 3.66077680e+01 -2.72875143e+01 7 -4.73962845e+01 -5.66214601e+01 2.82154860e+01 | -4.73962845e+01 -5.66214601e+01 2.82154860e+01 8 -2.50051989e+02 2.29652242e+02 5.24936574e+01 | -2.50051989e+02 2.29652242e+02 5.24936574e+01 9 2.11923209e+02 -2.09638550e+02 -5.34216291e+01 | 2.11923209e+02 -2.09638550e+02 -5.34216291e+01 10 8.55250644e+01 3.66077680e+01 -2.72875143e+01 | 8.55250644e+01 3.66077680e+01 -2.72875143e+01 11 -4.73962845e+01 -5.66214601e+01 2.82154860e+01 | -4.73962845e+01 -5.66214601e+01 2.82154860e+01 12 -2.50051989e+02 2.29652242e+02 5.24936574e+01 | -2.50051989e+02 2.29652242e+02 5.24936574e+01 13 2.11923209e+02 -2.09638550e+02 -5.34216291e+01 | 2.11923209e+02 -2.09638550e+02 -5.34216291e+01 14 8.55250644e+01 3.66077680e+01 -2.72875143e+01 | 8.55250644e+01 3.66077680e+01 -2.72875143e+01 15 -4.73962845e+01 -5.66214601e+01 2.82154860e+01 | -4.73962845e+01 -5.66214601e+01 2.82154860e+01 16 -2.50051989e+02 2.29652242e+02 5.24936574e+01 | -2.50051989e+02 2.29652242e+02 5.24936574e+01 17 2.11923209e+02 -2.09638550e+02 -5.34216291e+01 | 2.11923209e+02 -2.09638550e+02 -5.34216291e+01 18 8.55250644e+01 3.66077680e+01 -2.72875143e+01 | 8.55250644e+01 3.66077680e+01 -2.72875143e+01 19 -4.73962845e+01 -5.66214601e+01 2.82154860e+01 | -4.73962845e+01 -5.66214601e+01 2.82154860e+01 20 -2.50051989e+02 2.29652242e+02 5.24936574e+01 | -2.50051989e+02 2.29652242e+02 5.24936574e+01 21 2.11923209e+02 -2.09638550e+02 -5.34216291e+01 | 2.11923209e+02 -2.09638550e+02 -5.34216291e+01 22 8.55250644e+01 3.66077680e+01 -2.72875143e+01 | 8.55250644e+01 3.66077680e+01 -2.72875143e+01 23 -4.73962845e+01 -5.66214601e+01 2.82154860e+01 | -4.73962845e+01 -5.66214601e+01 2.82154860e+01 24 -2.50051989e+02 2.29652242e+02 5.24936574e+01 | -2.50051989e+02 2.29652242e+02 5.24936574e+01 25 2.11923209e+02 -2.09638550e+02 -5.34216291e+01 | 2.11923209e+02 -2.09638550e+02 -5.34216291e+01 26 8.55250644e+01 3.66077680e+01 -2.72875143e+01 | 8.55250644e+01 3.66077680e+01 -2.72875143e+01 27 -4.73962845e+01 -5.66214601e+01 2.82154860e+01 | -4.73962845e+01 -5.66214601e+01 2.82154860e+01 28 -2.50051989e+02 2.29652242e+02 5.24936574e+01 | -2.50051989e+02 2.29652242e+02 5.24936574e+01 29 2.11923209e+02 -2.09638550e+02 -5.34216291e+01 | 2.11923209e+02 -2.09638550e+02 -5.34216291e+01 30 8.55250644e+01 3.66077680e+01 -2.72875143e+01 | 8.55250644e+01 3.66077680e+01 -2.72875143e+01 31 -4.73962845e+01 -5.66214601e+01 2.82154860e+01 | -4.73962845e+01 -5.66214601e+01 2.82154860e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Pt, PBC = TTF (Configuration in file "config-AuPt-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)) = 287.6769550622807 2^p V(r_1,...,r_N) = 287.67695506228074 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 -1.99996299e+01 -5.84216234e+01 -1.30037248e+02 | -1.99996299e+01 -5.84216234e+01 -1.30037248e+02 1 -3.91773955e+01 4.84477992e+01 -4.19224452e+01 | -3.91773955e+01 4.84477992e+01 -4.19224452e+01 2 9.02462325e+01 -1.93530230e+01 1.08411692e+02 | 9.02462325e+01 -1.93530230e+01 1.08411692e+02 3 -3.10692071e+01 2.93268473e+01 6.35480020e+01 | -3.10692071e+01 2.93268473e+01 6.35480020e+01 4 -1.99996299e+01 -5.84216234e+01 -1.30037248e+02 | -1.99996299e+01 -5.84216234e+01 -1.30037248e+02 5 -3.91773955e+01 4.84477992e+01 -4.19224452e+01 | -3.91773955e+01 4.84477992e+01 -4.19224452e+01 6 9.02462325e+01 -1.93530230e+01 1.08411692e+02 | 9.02462325e+01 -1.93530230e+01 1.08411692e+02 7 -3.10692071e+01 2.93268473e+01 6.35480020e+01 | -3.10692071e+01 2.93268473e+01 6.35480020e+01 8 -1.99996299e+01 -5.84216234e+01 -1.30037248e+02 | -1.99996299e+01 -5.84216234e+01 -1.30037248e+02 9 -3.91773955e+01 4.84477992e+01 -4.19224452e+01 | -3.91773955e+01 4.84477992e+01 -4.19224452e+01 10 9.02462325e+01 -1.93530230e+01 1.08411692e+02 | 9.02462325e+01 -1.93530230e+01 1.08411692e+02 11 -3.10692071e+01 2.93268473e+01 6.35480020e+01 | -3.10692071e+01 2.93268473e+01 6.35480020e+01 12 -1.99996299e+01 -5.84216234e+01 -1.30037248e+02 | -1.99996299e+01 -5.84216234e+01 -1.30037248e+02 13 -3.91773955e+01 4.84477992e+01 -4.19224452e+01 | -3.91773955e+01 4.84477992e+01 -4.19224452e+01 14 9.02462325e+01 -1.93530230e+01 1.08411692e+02 | 9.02462325e+01 -1.93530230e+01 1.08411692e+02 15 -3.10692071e+01 2.93268473e+01 6.35480020e+01 | -3.10692071e+01 2.93268473e+01 6.35480020e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Pt, PBC = TFT (Configuration in file "config-AuPt-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)) = 159.77533950607028 2^p V(r_1,...,r_N) = 159.7753395060699 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 -3.46487996e+01 -5.92919611e+01 1.66004278e+01 | -3.46487996e+01 -5.92919611e+01 1.66004278e+01 1 3.12117601e+01 6.82993070e+01 8.94087236e+00 | 3.12117601e+01 6.82993070e+01 8.94087236e+00 2 1.12721091e+01 -4.47399017e+01 -3.32989223e+01 | 1.12721091e+01 -4.47399017e+01 -3.32989223e+01 3 -7.83506958e+00 3.57325558e+01 7.75762222e+00 | -7.83506958e+00 3.57325558e+01 7.75762222e+00 4 -3.46487996e+01 -5.92919611e+01 1.66004278e+01 | -3.46487996e+01 -5.92919611e+01 1.66004278e+01 5 3.12117601e+01 6.82993070e+01 8.94087236e+00 | 3.12117601e+01 6.82993070e+01 8.94087236e+00 6 1.12721091e+01 -4.47399017e+01 -3.32989223e+01 | 1.12721091e+01 -4.47399017e+01 -3.32989223e+01 7 -7.83506958e+00 3.57325558e+01 7.75762222e+00 | -7.83506958e+00 3.57325558e+01 7.75762222e+00 8 -3.46487996e+01 -5.92919611e+01 1.66004278e+01 | -3.46487996e+01 -5.92919611e+01 1.66004278e+01 9 3.12117601e+01 6.82993070e+01 8.94087236e+00 | 3.12117601e+01 6.82993070e+01 8.94087236e+00 10 1.12721091e+01 -4.47399017e+01 -3.32989223e+01 | 1.12721091e+01 -4.47399017e+01 -3.32989223e+01 11 -7.83506958e+00 3.57325558e+01 7.75762222e+00 | -7.83506958e+00 3.57325558e+01 7.75762222e+00 12 -3.46487996e+01 -5.92919611e+01 1.66004278e+01 | -3.46487996e+01 -5.92919611e+01 1.66004278e+01 13 3.12117601e+01 6.82993070e+01 8.94087236e+00 | 3.12117601e+01 6.82993070e+01 8.94087236e+00 14 1.12721091e+01 -4.47399017e+01 -3.32989223e+01 | 1.12721091e+01 -4.47399017e+01 -3.32989223e+01 15 -7.83506958e+00 3.57325558e+01 7.75762222e+00 | -7.83506958e+00 3.57325558e+01 7.75762222e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Pt, PBC = TFF (Configuration in file "config-AuPt-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)) = 163.23122324207972 2^p V(r_1,...,r_N) = 163.23122324207966 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 2.52912813e+01 -9.25067738e+01 -5.61393429e+01 | 2.52912813e+01 -9.25067738e+01 -5.61393429e+01 1 -1.30582717e+02 6.36117359e+01 -1.38608649e+02 | -1.30582717e+02 6.36117359e+01 -1.38608649e+02 2 2.04700019e+01 -6.95712553e+01 7.49771031e+01 | 2.04700019e+01 -6.95712553e+01 7.49771031e+01 3 8.48214339e+01 9.84662933e+01 1.19770888e+02 | 8.48214339e+01 9.84662933e+01 1.19770888e+02 4 2.52912813e+01 -9.25067738e+01 -5.61393429e+01 | 2.52912813e+01 -9.25067738e+01 -5.61393429e+01 5 -1.30582717e+02 6.36117359e+01 -1.38608649e+02 | -1.30582717e+02 6.36117359e+01 -1.38608649e+02 6 2.04700019e+01 -6.95712553e+01 7.49771031e+01 | 2.04700019e+01 -6.95712553e+01 7.49771031e+01 7 8.48214339e+01 9.84662933e+01 1.19770888e+02 | 8.48214339e+01 9.84662933e+01 1.19770888e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Pt, PBC = FTT (Configuration in file "config-AuPt-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)) = 193.40191329551013 2^p V(r_1,...,r_N) = 193.4019132955098 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 -7.96358843e+01 -4.37304813e+01 1.09418346e+01 | -7.96358843e+01 -4.37304813e+01 1.09418346e+01 1 9.43912720e+01 4.89656825e+01 1.17689495e+01 | 9.43912720e+01 4.89656825e+01 1.17689495e+01 2 4.50634994e+01 -2.25477033e+01 5.91992427e+00 | 4.50634994e+01 -2.25477033e+01 5.91992427e+00 3 -5.98188871e+01 1.73125022e+01 -2.86307084e+01 | -5.98188871e+01 1.73125022e+01 -2.86307084e+01 4 -7.96358843e+01 -4.37304813e+01 1.09418346e+01 | -7.96358843e+01 -4.37304813e+01 1.09418346e+01 5 9.43912720e+01 4.89656825e+01 1.17689495e+01 | 9.43912720e+01 4.89656825e+01 1.17689495e+01 6 4.50634994e+01 -2.25477033e+01 5.91992427e+00 | 4.50634994e+01 -2.25477033e+01 5.91992427e+00 7 -5.98188871e+01 1.73125022e+01 -2.86307084e+01 | -5.98188871e+01 1.73125022e+01 -2.86307084e+01 8 -7.96358843e+01 -4.37304813e+01 1.09418346e+01 | -7.96358843e+01 -4.37304813e+01 1.09418346e+01 9 9.43912720e+01 4.89656825e+01 1.17689495e+01 | 9.43912720e+01 4.89656825e+01 1.17689495e+01 10 4.50634994e+01 -2.25477033e+01 5.91992427e+00 | 4.50634994e+01 -2.25477033e+01 5.91992427e+00 11 -5.98188871e+01 1.73125022e+01 -2.86307084e+01 | -5.98188871e+01 1.73125022e+01 -2.86307084e+01 12 -7.96358843e+01 -4.37304813e+01 1.09418346e+01 | -7.96358843e+01 -4.37304813e+01 1.09418346e+01 13 9.43912720e+01 4.89656825e+01 1.17689495e+01 | 9.43912720e+01 4.89656825e+01 1.17689495e+01 14 4.50634994e+01 -2.25477033e+01 5.91992427e+00 | 4.50634994e+01 -2.25477033e+01 5.91992427e+00 15 -5.98188871e+01 1.73125022e+01 -2.86307084e+01 | -5.98188871e+01 1.73125022e+01 -2.86307084e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Pt, PBC = FTF (Configuration in file "config-AuPt-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)) = 289.80690579251956 2^p V(r_1,...,r_N) = 289.8069057925194 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 -3.27253023e+02 -3.81766956e+01 -2.79804003e+02 | -3.27253023e+02 -3.81766956e+01 -2.79804003e+02 1 9.72635096e+01 8.64032145e+01 -7.61344744e+01 | 9.72635096e+01 8.64032145e+01 -7.61344744e+01 2 3.23941613e+02 2.70227633e+01 2.92863244e+02 | 3.23941613e+02 2.70227633e+01 2.92863244e+02 3 -9.39520990e+01 -7.52492823e+01 6.30752334e+01 | -9.39520990e+01 -7.52492823e+01 6.30752334e+01 4 -3.27253023e+02 -3.81766956e+01 -2.79804003e+02 | -3.27253023e+02 -3.81766956e+01 -2.79804003e+02 5 9.72635096e+01 8.64032145e+01 -7.61344744e+01 | 9.72635096e+01 8.64032145e+01 -7.61344744e+01 6 3.23941613e+02 2.70227633e+01 2.92863244e+02 | 3.23941613e+02 2.70227633e+01 2.92863244e+02 7 -9.39520990e+01 -7.52492823e+01 6.30752334e+01 | -9.39520990e+01 -7.52492823e+01 6.30752334e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Pt, PBC = FFT (Configuration in file "config-AuPt-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)) = 82.47121147168615 2^p V(r_1,...,r_N) = 82.47121147168609 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 -4.13962388e+01 -4.59309738e+01 -2.64849715e+01 | -4.13962388e+01 -4.59309738e+01 -2.64849715e+01 1 7.64688395e+01 4.22379633e+01 -2.69008811e+01 | 7.64688395e+01 4.22379633e+01 -2.69008811e+01 2 5.21358802e+01 -4.22901832e+01 1.41970391e+01 | 5.21358802e+01 -4.22901832e+01 1.41970391e+01 3 -8.72084809e+01 4.59831937e+01 3.91888136e+01 | -8.72084809e+01 4.59831937e+01 3.91888136e+01 4 -4.13962388e+01 -4.59309738e+01 -2.64849715e+01 | -4.13962388e+01 -4.59309738e+01 -2.64849715e+01 5 7.64688395e+01 4.22379633e+01 -2.69008811e+01 | 7.64688395e+01 4.22379633e+01 -2.69008811e+01 6 5.21358802e+01 -4.22901832e+01 1.41970391e+01 | 5.21358802e+01 -4.22901832e+01 1.41970391e+01 7 -8.72084809e+01 4.59831937e+01 3.91888136e+01 | -8.72084809e+01 4.59831937e+01 3.91888136e+01 ------------------------------------------------------------------------------------------------------------------------ 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.