!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : Sim_LAMMPS_ADP_StarikovSmirnova_2021_ZrNb__SM_993852507257_000 Supported species : Nb Zr random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = TTT (Configuration in file "config-Nb-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)) = 4974.114052338084 2^p V(r_1,...,r_N) = 4974.114052338086 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 2.30698409e+02 5.49118081e+01 5.85357726e+01 | 2.30698409e+02 5.49118081e+01 5.85357726e+01 1 -1.91414464e+02 -1.48629604e+02 -4.48240819e+01 | -1.91414464e+02 -1.48629604e+02 -4.48240819e+01 2 -4.16133912e+02 -3.35966503e+02 8.64947523e+01 | -4.16133912e+02 -3.35966503e+02 8.64947523e+01 3 3.76849967e+02 4.29684298e+02 -1.00206443e+02 | 3.76849967e+02 4.29684298e+02 -1.00206443e+02 4 2.30698409e+02 5.49118081e+01 5.85357726e+01 | 2.30698409e+02 5.49118081e+01 5.85357726e+01 5 -1.91414464e+02 -1.48629604e+02 -4.48240819e+01 | -1.91414464e+02 -1.48629604e+02 -4.48240819e+01 6 -4.16133912e+02 -3.35966503e+02 8.64947523e+01 | -4.16133912e+02 -3.35966503e+02 8.64947523e+01 7 3.76849967e+02 4.29684298e+02 -1.00206443e+02 | 3.76849967e+02 4.29684298e+02 -1.00206443e+02 8 2.30698409e+02 5.49118081e+01 5.85357726e+01 | 2.30698409e+02 5.49118081e+01 5.85357726e+01 9 -1.91414464e+02 -1.48629604e+02 -4.48240819e+01 | -1.91414464e+02 -1.48629604e+02 -4.48240819e+01 10 -4.16133912e+02 -3.35966503e+02 8.64947523e+01 | -4.16133912e+02 -3.35966503e+02 8.64947523e+01 11 3.76849967e+02 4.29684298e+02 -1.00206443e+02 | 3.76849967e+02 4.29684298e+02 -1.00206443e+02 12 2.30698409e+02 5.49118081e+01 5.85357726e+01 | 2.30698409e+02 5.49118081e+01 5.85357726e+01 13 -1.91414464e+02 -1.48629604e+02 -4.48240819e+01 | -1.91414464e+02 -1.48629604e+02 -4.48240819e+01 14 -4.16133912e+02 -3.35966503e+02 8.64947523e+01 | -4.16133912e+02 -3.35966503e+02 8.64947523e+01 15 3.76849967e+02 4.29684298e+02 -1.00206443e+02 | 3.76849967e+02 4.29684298e+02 -1.00206443e+02 16 2.30698409e+02 5.49118081e+01 5.85357726e+01 | 2.30698409e+02 5.49118081e+01 5.85357726e+01 17 -1.91414464e+02 -1.48629604e+02 -4.48240819e+01 | -1.91414464e+02 -1.48629604e+02 -4.48240819e+01 18 -4.16133912e+02 -3.35966503e+02 8.64947523e+01 | -4.16133912e+02 -3.35966503e+02 8.64947523e+01 19 3.76849967e+02 4.29684298e+02 -1.00206443e+02 | 3.76849967e+02 4.29684298e+02 -1.00206443e+02 20 2.30698409e+02 5.49118081e+01 5.85357726e+01 | 2.30698409e+02 5.49118081e+01 5.85357726e+01 21 -1.91414464e+02 -1.48629604e+02 -4.48240819e+01 | -1.91414464e+02 -1.48629604e+02 -4.48240819e+01 22 -4.16133912e+02 -3.35966503e+02 8.64947523e+01 | -4.16133912e+02 -3.35966503e+02 8.64947523e+01 23 3.76849967e+02 4.29684298e+02 -1.00206443e+02 | 3.76849967e+02 4.29684298e+02 -1.00206443e+02 24 2.30698409e+02 5.49118081e+01 5.85357726e+01 | 2.30698409e+02 5.49118081e+01 5.85357726e+01 25 -1.91414464e+02 -1.48629604e+02 -4.48240819e+01 | -1.91414464e+02 -1.48629604e+02 -4.48240819e+01 26 -4.16133912e+02 -3.35966503e+02 8.64947523e+01 | -4.16133912e+02 -3.35966503e+02 8.64947523e+01 27 3.76849967e+02 4.29684298e+02 -1.00206443e+02 | 3.76849967e+02 4.29684298e+02 -1.00206443e+02 28 2.30698409e+02 5.49118081e+01 5.85357726e+01 | 2.30698409e+02 5.49118081e+01 5.85357726e+01 29 -1.91414464e+02 -1.48629604e+02 -4.48240819e+01 | -1.91414464e+02 -1.48629604e+02 -4.48240819e+01 30 -4.16133912e+02 -3.35966503e+02 8.64947523e+01 | -4.16133912e+02 -3.35966503e+02 8.64947523e+01 31 3.76849967e+02 4.29684298e+02 -1.00206443e+02 | 3.76849967e+02 4.29684298e+02 -1.00206443e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = TTF (Configuration in file "config-Nb-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)) = 2530.1706106008346 2^p V(r_1,...,r_N) = 2530.170610600827 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 5.67466669e+02 -4.09191899e+02 -1.42654216e+03 | 5.67466669e+02 -4.09191899e+02 -1.42654216e+03 1 -3.81030427e+02 3.53455315e+02 -1.58949193e+03 | -3.81030427e+02 3.53455315e+02 -1.58949193e+03 2 -6.30466717e+02 -7.43117581e+01 1.65952255e+03 | -6.30466717e+02 -7.43117581e+01 1.65952255e+03 3 4.44030476e+02 1.30048343e+02 1.35651154e+03 | 4.44030476e+02 1.30048343e+02 1.35651154e+03 4 5.67466669e+02 -4.09191899e+02 -1.42654216e+03 | 5.67466669e+02 -4.09191899e+02 -1.42654216e+03 5 -3.81030427e+02 3.53455315e+02 -1.58949193e+03 | -3.81030427e+02 3.53455315e+02 -1.58949193e+03 6 -6.30466717e+02 -7.43117581e+01 1.65952255e+03 | -6.30466717e+02 -7.43117581e+01 1.65952255e+03 7 4.44030476e+02 1.30048343e+02 1.35651154e+03 | 4.44030476e+02 1.30048343e+02 1.35651154e+03 8 5.67466669e+02 -4.09191899e+02 -1.42654216e+03 | 5.67466669e+02 -4.09191899e+02 -1.42654216e+03 9 -3.81030427e+02 3.53455315e+02 -1.58949193e+03 | -3.81030427e+02 3.53455315e+02 -1.58949193e+03 10 -6.30466717e+02 -7.43117581e+01 1.65952255e+03 | -6.30466717e+02 -7.43117581e+01 1.65952255e+03 11 4.44030476e+02 1.30048343e+02 1.35651154e+03 | 4.44030476e+02 1.30048343e+02 1.35651154e+03 12 5.67466669e+02 -4.09191899e+02 -1.42654216e+03 | 5.67466669e+02 -4.09191899e+02 -1.42654216e+03 13 -3.81030427e+02 3.53455315e+02 -1.58949193e+03 | -3.81030427e+02 3.53455315e+02 -1.58949193e+03 14 -6.30466717e+02 -7.43117581e+01 1.65952255e+03 | -6.30466717e+02 -7.43117581e+01 1.65952255e+03 15 4.44030476e+02 1.30048343e+02 1.35651154e+03 | 4.44030476e+02 1.30048343e+02 1.35651154e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = TFT (Configuration in file "config-Nb-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)) = 2530.8711383604805 2^p V(r_1,...,r_N) = 2530.871138360478 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 6.49493500e+02 -1.44140990e+03 -3.27836209e-01 | 6.49493500e+02 -1.44140990e+03 -3.27836209e-01 1 -5.73723320e+02 1.86761602e+03 -5.62542378e+01 | -5.73723320e+02 1.86761602e+03 -5.62542378e+01 2 -4.39653326e+02 -1.75690552e+03 3.73761007e+02 | -4.39653326e+02 -1.75690552e+03 3.73761007e+02 3 3.63883146e+02 1.33069940e+03 -3.17178932e+02 | 3.63883146e+02 1.33069940e+03 -3.17178932e+02 4 6.49493500e+02 -1.44140990e+03 -3.27836209e-01 | 6.49493500e+02 -1.44140990e+03 -3.27836209e-01 5 -5.73723320e+02 1.86761602e+03 -5.62542378e+01 | -5.73723320e+02 1.86761602e+03 -5.62542378e+01 6 -4.39653326e+02 -1.75690552e+03 3.73761007e+02 | -4.39653326e+02 -1.75690552e+03 3.73761007e+02 7 3.63883146e+02 1.33069940e+03 -3.17178932e+02 | 3.63883146e+02 1.33069940e+03 -3.17178932e+02 8 6.49493500e+02 -1.44140990e+03 -3.27836209e-01 | 6.49493500e+02 -1.44140990e+03 -3.27836209e-01 9 -5.73723320e+02 1.86761602e+03 -5.62542378e+01 | -5.73723320e+02 1.86761602e+03 -5.62542378e+01 10 -4.39653326e+02 -1.75690552e+03 3.73761007e+02 | -4.39653326e+02 -1.75690552e+03 3.73761007e+02 11 3.63883146e+02 1.33069940e+03 -3.17178932e+02 | 3.63883146e+02 1.33069940e+03 -3.17178932e+02 12 6.49493500e+02 -1.44140990e+03 -3.27836209e-01 | 6.49493500e+02 -1.44140990e+03 -3.27836209e-01 13 -5.73723320e+02 1.86761602e+03 -5.62542378e+01 | -5.73723320e+02 1.86761602e+03 -5.62542378e+01 14 -4.39653326e+02 -1.75690552e+03 3.73761007e+02 | -4.39653326e+02 -1.75690552e+03 3.73761007e+02 15 3.63883146e+02 1.33069940e+03 -3.17178932e+02 | 3.63883146e+02 1.33069940e+03 -3.17178932e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = TFF (Configuration in file "config-Nb-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)) = 687.0185372757766 2^p V(r_1,...,r_N) = 687.0185372757769 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 -2.96175540e+02 -7.28610907e+02 -7.71938746e+02 | -2.96175540e+02 -7.28610907e+02 -7.71938746e+02 1 1.56822176e+02 7.88609600e+02 -7.90170004e+02 | 1.56822176e+02 7.88609600e+02 -7.90170004e+02 2 5.58702338e+01 -8.26091485e+02 8.59574183e+02 | 5.58702338e+01 -8.26091485e+02 8.59574183e+02 3 8.34831308e+01 7.66092793e+02 7.02534567e+02 | 8.34831308e+01 7.66092793e+02 7.02534567e+02 4 -2.96175540e+02 -7.28610907e+02 -7.71938746e+02 | -2.96175540e+02 -7.28610907e+02 -7.71938746e+02 5 1.56822176e+02 7.88609600e+02 -7.90170004e+02 | 1.56822176e+02 7.88609600e+02 -7.90170004e+02 6 5.58702338e+01 -8.26091485e+02 8.59574183e+02 | 5.58702338e+01 -8.26091485e+02 8.59574183e+02 7 8.34831308e+01 7.66092793e+02 7.02534567e+02 | 8.34831308e+01 7.66092793e+02 7.02534567e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = FTT (Configuration in file "config-Nb-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)) = 2530.3717577434045 2^p V(r_1,...,r_N) = 2530.3717577433995 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 -1.40975074e+03 9.90792990e+01 -8.62676675e+02 | -1.40975074e+03 9.90792990e+01 -8.62676675e+02 1 1.13926126e+03 2.53510763e+01 -1.45021945e+02 | 1.13926126e+03 2.53510763e+01 -1.45021945e+02 2 1.85840258e+03 2.73971739e+02 3.82671397e+02 | 1.85840258e+03 2.73971739e+02 3.82671397e+02 3 -1.58791311e+03 -3.98402115e+02 6.25027223e+02 | -1.58791311e+03 -3.98402115e+02 6.25027223e+02 4 -1.40975074e+03 9.90792990e+01 -8.62676675e+02 | -1.40975074e+03 9.90792990e+01 -8.62676675e+02 5 1.13926126e+03 2.53510763e+01 -1.45021945e+02 | 1.13926126e+03 2.53510763e+01 -1.45021945e+02 6 1.85840258e+03 2.73971739e+02 3.82671397e+02 | 1.85840258e+03 2.73971739e+02 3.82671397e+02 7 -1.58791311e+03 -3.98402115e+02 6.25027223e+02 | -1.58791311e+03 -3.98402115e+02 6.25027223e+02 8 -1.40975074e+03 9.90792990e+01 -8.62676675e+02 | -1.40975074e+03 9.90792990e+01 -8.62676675e+02 9 1.13926126e+03 2.53510763e+01 -1.45021945e+02 | 1.13926126e+03 2.53510763e+01 -1.45021945e+02 10 1.85840258e+03 2.73971739e+02 3.82671397e+02 | 1.85840258e+03 2.73971739e+02 3.82671397e+02 11 -1.58791311e+03 -3.98402115e+02 6.25027223e+02 | -1.58791311e+03 -3.98402115e+02 6.25027223e+02 12 -1.40975074e+03 9.90792990e+01 -8.62676675e+02 | -1.40975074e+03 9.90792990e+01 -8.62676675e+02 13 1.13926126e+03 2.53510763e+01 -1.45021945e+02 | 1.13926126e+03 2.53510763e+01 -1.45021945e+02 14 1.85840258e+03 2.73971739e+02 3.82671397e+02 | 1.85840258e+03 2.73971739e+02 3.82671397e+02 15 -1.58791311e+03 -3.98402115e+02 6.25027223e+02 | -1.58791311e+03 -3.98402115e+02 6.25027223e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = FTF (Configuration in file "config-Nb-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)) = 1209.5583655711214 2^p V(r_1,...,r_N) = 1209.558365571122 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 -1.11557148e+03 -1.54012599e+02 -1.41688249e+03 | -1.11557148e+03 -1.54012599e+02 -1.41688249e+03 1 1.09915031e+03 -6.01903024e+01 -8.16861279e+02 | 1.09915031e+03 -6.01903024e+01 -8.16861279e+02 2 1.07752133e+03 -6.89580560e+01 9.75440968e+02 | 1.07752133e+03 -6.89580560e+01 9.75440968e+02 3 -1.06110016e+03 2.83160957e+02 1.25830281e+03 | -1.06110016e+03 2.83160957e+02 1.25830281e+03 4 -1.11557148e+03 -1.54012599e+02 -1.41688249e+03 | -1.11557148e+03 -1.54012599e+02 -1.41688249e+03 5 1.09915031e+03 -6.01903024e+01 -8.16861279e+02 | 1.09915031e+03 -6.01903024e+01 -8.16861279e+02 6 1.07752133e+03 -6.89580560e+01 9.75440968e+02 | 1.07752133e+03 -6.89580560e+01 9.75440968e+02 7 -1.06110016e+03 2.83160957e+02 1.25830281e+03 | -1.06110016e+03 2.83160957e+02 1.25830281e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = FFT (Configuration in file "config-Nb-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)) = 154.54235360519834 2^p V(r_1,...,r_N) = 154.54235360519823 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 -3.29959854e+02 -3.00740222e+02 -9.34070801e+01 | -3.29959854e+02 -3.00740222e+02 -9.34070801e+01 1 3.67696865e+02 4.14140644e+02 -1.16361626e+02 | 3.67696865e+02 4.14140644e+02 -1.16361626e+02 2 2.53237375e+02 -3.69780327e+02 8.77780259e+01 | 2.53237375e+02 -3.69780327e+02 8.77780259e+01 3 -2.90974386e+02 2.56379905e+02 1.21990681e+02 | -2.90974386e+02 2.56379905e+02 1.21990681e+02 4 -3.29959854e+02 -3.00740222e+02 -9.34070801e+01 | -3.29959854e+02 -3.00740222e+02 -9.34070801e+01 5 3.67696865e+02 4.14140644e+02 -1.16361626e+02 | 3.67696865e+02 4.14140644e+02 -1.16361626e+02 6 2.53237375e+02 -3.69780327e+02 8.77780259e+01 | 2.53237375e+02 -3.69780327e+02 8.77780259e+01 7 -2.90974386e+02 2.56379905e+02 1.21990681e+02 | -2.90974386e+02 2.56379905e+02 1.21990681e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TTT (Configuration in file "config-Zr-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)) = 1240.1288811151317 2^p V(r_1,...,r_N) = 1240.1288811151337 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 -2.37113119e+01 1.31462735e+02 8.02084901e+01 | -2.37113119e+01 1.31462735e+02 8.02084901e+01 1 -3.37701090e+01 -7.80527708e+01 5.93142483e+01 | -3.37701090e+01 -7.80527708e+01 5.93142483e+01 2 3.74406248e+01 8.78445448e+01 -8.87982114e+01 | 3.74406248e+01 8.78445448e+01 -8.87982114e+01 3 2.00407960e+01 -1.41254509e+02 -5.07245270e+01 | 2.00407960e+01 -1.41254509e+02 -5.07245270e+01 4 -2.37113119e+01 1.31462735e+02 8.02084901e+01 | -2.37113119e+01 1.31462735e+02 8.02084901e+01 5 -3.37701090e+01 -7.80527708e+01 5.93142483e+01 | -3.37701090e+01 -7.80527708e+01 5.93142483e+01 6 3.74406248e+01 8.78445448e+01 -8.87982114e+01 | 3.74406248e+01 8.78445448e+01 -8.87982114e+01 7 2.00407960e+01 -1.41254509e+02 -5.07245270e+01 | 2.00407960e+01 -1.41254509e+02 -5.07245270e+01 8 -2.37113119e+01 1.31462735e+02 8.02084901e+01 | -2.37113119e+01 1.31462735e+02 8.02084901e+01 9 -3.37701090e+01 -7.80527708e+01 5.93142483e+01 | -3.37701090e+01 -7.80527708e+01 5.93142483e+01 10 3.74406248e+01 8.78445448e+01 -8.87982114e+01 | 3.74406248e+01 8.78445448e+01 -8.87982114e+01 11 2.00407960e+01 -1.41254509e+02 -5.07245270e+01 | 2.00407960e+01 -1.41254509e+02 -5.07245270e+01 12 -2.37113119e+01 1.31462735e+02 8.02084901e+01 | -2.37113119e+01 1.31462735e+02 8.02084901e+01 13 -3.37701090e+01 -7.80527708e+01 5.93142483e+01 | -3.37701090e+01 -7.80527708e+01 5.93142483e+01 14 3.74406248e+01 8.78445448e+01 -8.87982114e+01 | 3.74406248e+01 8.78445448e+01 -8.87982114e+01 15 2.00407960e+01 -1.41254509e+02 -5.07245270e+01 | 2.00407960e+01 -1.41254509e+02 -5.07245270e+01 16 -2.37113119e+01 1.31462735e+02 8.02084901e+01 | -2.37113119e+01 1.31462735e+02 8.02084901e+01 17 -3.37701090e+01 -7.80527708e+01 5.93142483e+01 | -3.37701090e+01 -7.80527708e+01 5.93142483e+01 18 3.74406248e+01 8.78445448e+01 -8.87982114e+01 | 3.74406248e+01 8.78445448e+01 -8.87982114e+01 19 2.00407960e+01 -1.41254509e+02 -5.07245270e+01 | 2.00407960e+01 -1.41254509e+02 -5.07245270e+01 20 -2.37113119e+01 1.31462735e+02 8.02084901e+01 | -2.37113119e+01 1.31462735e+02 8.02084901e+01 21 -3.37701090e+01 -7.80527708e+01 5.93142483e+01 | -3.37701090e+01 -7.80527708e+01 5.93142483e+01 22 3.74406248e+01 8.78445448e+01 -8.87982114e+01 | 3.74406248e+01 8.78445448e+01 -8.87982114e+01 23 2.00407960e+01 -1.41254509e+02 -5.07245270e+01 | 2.00407960e+01 -1.41254509e+02 -5.07245270e+01 24 -2.37113119e+01 1.31462735e+02 8.02084901e+01 | -2.37113119e+01 1.31462735e+02 8.02084901e+01 25 -3.37701090e+01 -7.80527708e+01 5.93142483e+01 | -3.37701090e+01 -7.80527708e+01 5.93142483e+01 26 3.74406248e+01 8.78445448e+01 -8.87982114e+01 | 3.74406248e+01 8.78445448e+01 -8.87982114e+01 27 2.00407960e+01 -1.41254509e+02 -5.07245270e+01 | 2.00407960e+01 -1.41254509e+02 -5.07245270e+01 28 -2.37113119e+01 1.31462735e+02 8.02084901e+01 | -2.37113119e+01 1.31462735e+02 8.02084901e+01 29 -3.37701090e+01 -7.80527708e+01 5.93142483e+01 | -3.37701090e+01 -7.80527708e+01 5.93142483e+01 30 3.74406248e+01 8.78445448e+01 -8.87982114e+01 | 3.74406248e+01 8.78445448e+01 -8.87982114e+01 31 2.00407960e+01 -1.41254509e+02 -5.07245270e+01 | 2.00407960e+01 -1.41254509e+02 -5.07245270e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TTF (Configuration in file "config-Zr-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)) = 607.2603195026732 2^p V(r_1,...,r_N) = 607.2603195026763 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 -3.50302665e+01 -8.27746339e+01 -2.46148172e+02 | -3.50302665e+01 -8.27746339e+01 -2.46148172e+02 1 -3.34524941e+01 1.18108778e+01 -3.36806367e+02 | -3.34524941e+01 1.18108778e+01 -3.36806367e+02 2 5.10666202e+01 -3.21700828e+01 2.60803319e+02 | 5.10666202e+01 -3.21700828e+01 2.60803319e+02 3 1.74161404e+01 1.03133839e+02 3.22151220e+02 | 1.74161404e+01 1.03133839e+02 3.22151220e+02 4 -3.50302665e+01 -8.27746339e+01 -2.46148172e+02 | -3.50302665e+01 -8.27746339e+01 -2.46148172e+02 5 -3.34524941e+01 1.18108778e+01 -3.36806367e+02 | -3.34524941e+01 1.18108778e+01 -3.36806367e+02 6 5.10666202e+01 -3.21700828e+01 2.60803319e+02 | 5.10666202e+01 -3.21700828e+01 2.60803319e+02 7 1.74161404e+01 1.03133839e+02 3.22151220e+02 | 1.74161404e+01 1.03133839e+02 3.22151220e+02 8 -3.50302665e+01 -8.27746339e+01 -2.46148172e+02 | -3.50302665e+01 -8.27746339e+01 -2.46148172e+02 9 -3.34524941e+01 1.18108778e+01 -3.36806367e+02 | -3.34524941e+01 1.18108778e+01 -3.36806367e+02 10 5.10666202e+01 -3.21700828e+01 2.60803319e+02 | 5.10666202e+01 -3.21700828e+01 2.60803319e+02 11 1.74161404e+01 1.03133839e+02 3.22151220e+02 | 1.74161404e+01 1.03133839e+02 3.22151220e+02 12 -3.50302665e+01 -8.27746339e+01 -2.46148172e+02 | -3.50302665e+01 -8.27746339e+01 -2.46148172e+02 13 -3.34524941e+01 1.18108778e+01 -3.36806367e+02 | -3.34524941e+01 1.18108778e+01 -3.36806367e+02 14 5.10666202e+01 -3.21700828e+01 2.60803319e+02 | 5.10666202e+01 -3.21700828e+01 2.60803319e+02 15 1.74161404e+01 1.03133839e+02 3.22151220e+02 | 1.74161404e+01 1.03133839e+02 3.22151220e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TFT (Configuration in file "config-Zr-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)) = 583.4273354533137 2^p V(r_1,...,r_N) = 583.427335453316 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 -8.38788373e+01 -2.90415241e+02 -1.82520992e+01 | -8.38788373e+01 -2.90415241e+02 -1.82520992e+01 1 8.29950781e+01 2.79674229e+02 1.00516956e+01 | 8.29950781e+01 2.79674229e+02 1.00516956e+01 2 7.69587770e+01 -3.04849953e+02 4.21773905e+00 | 7.69587770e+01 -3.04849953e+02 4.21773905e+00 3 -7.60750177e+01 3.15590965e+02 3.98266451e+00 | -7.60750177e+01 3.15590965e+02 3.98266451e+00 4 -8.38788373e+01 -2.90415241e+02 -1.82520992e+01 | -8.38788373e+01 -2.90415241e+02 -1.82520992e+01 5 8.29950781e+01 2.79674229e+02 1.00516956e+01 | 8.29950781e+01 2.79674229e+02 1.00516956e+01 6 7.69587770e+01 -3.04849953e+02 4.21773905e+00 | 7.69587770e+01 -3.04849953e+02 4.21773905e+00 7 -7.60750177e+01 3.15590965e+02 3.98266451e+00 | -7.60750177e+01 3.15590965e+02 3.98266451e+00 8 -8.38788373e+01 -2.90415241e+02 -1.82520992e+01 | -8.38788373e+01 -2.90415241e+02 -1.82520992e+01 9 8.29950781e+01 2.79674229e+02 1.00516956e+01 | 8.29950781e+01 2.79674229e+02 1.00516956e+01 10 7.69587770e+01 -3.04849953e+02 4.21773905e+00 | 7.69587770e+01 -3.04849953e+02 4.21773905e+00 11 -7.60750177e+01 3.15590965e+02 3.98266451e+00 | -7.60750177e+01 3.15590965e+02 3.98266451e+00 12 -8.38788373e+01 -2.90415241e+02 -1.82520992e+01 | -8.38788373e+01 -2.90415241e+02 -1.82520992e+01 13 8.29950781e+01 2.79674229e+02 1.00516956e+01 | 8.29950781e+01 2.79674229e+02 1.00516956e+01 14 7.69587770e+01 -3.04849953e+02 4.21773905e+00 | 7.69587770e+01 -3.04849953e+02 4.21773905e+00 15 -7.60750177e+01 3.15590965e+02 3.98266451e+00 | -7.60750177e+01 3.15590965e+02 3.98266451e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TFF (Configuration in file "config-Zr-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)) = 47.565798714946986 2^p V(r_1,...,r_N) = 47.565798714947015 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 -3.16557510e+01 -5.40452533e+01 -6.92746950e+01 | -3.16557510e+01 -5.40452533e+01 -6.92746950e+01 1 3.11620589e+01 4.63548857e+01 -4.56352146e+01 | 3.11620589e+01 4.63548857e+01 -4.56352146e+01 2 3.43592563e+01 -5.46485225e+01 4.17774533e+01 | 3.43592563e+01 -5.46485225e+01 4.17774533e+01 3 -3.38655642e+01 6.23388901e+01 7.31324563e+01 | -3.38655642e+01 6.23388901e+01 7.31324563e+01 4 -3.16557510e+01 -5.40452533e+01 -6.92746950e+01 | -3.16557510e+01 -5.40452533e+01 -6.92746950e+01 5 3.11620589e+01 4.63548857e+01 -4.56352146e+01 | 3.11620589e+01 4.63548857e+01 -4.56352146e+01 6 3.43592563e+01 -5.46485225e+01 4.17774533e+01 | 3.43592563e+01 -5.46485225e+01 4.17774533e+01 7 -3.38655642e+01 6.23388901e+01 7.31324563e+01 | -3.38655642e+01 6.23388901e+01 7.31324563e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = FTT (Configuration in file "config-Zr-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)) = 612.3469733022239 2^p V(r_1,...,r_N) = 612.3469733022271 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 -2.48199894e+02 4.55707843e+01 1.04886270e+02 | -2.48199894e+02 4.55707843e+01 1.04886270e+02 1 1.70180618e+02 1.27359507e+01 7.87690075e+01 | 1.70180618e+02 1.27359507e+01 7.87690075e+01 2 3.01566995e+02 -7.75349940e+01 -1.16951973e+02 | 3.01566995e+02 -7.75349940e+01 -1.16951973e+02 3 -2.23547719e+02 1.92282589e+01 -6.67033042e+01 | -2.23547719e+02 1.92282589e+01 -6.67033042e+01 4 -2.48199894e+02 4.55707843e+01 1.04886270e+02 | -2.48199894e+02 4.55707843e+01 1.04886270e+02 5 1.70180618e+02 1.27359507e+01 7.87690075e+01 | 1.70180618e+02 1.27359507e+01 7.87690075e+01 6 3.01566995e+02 -7.75349940e+01 -1.16951973e+02 | 3.01566995e+02 -7.75349940e+01 -1.16951973e+02 7 -2.23547719e+02 1.92282589e+01 -6.67033042e+01 | -2.23547719e+02 1.92282589e+01 -6.67033042e+01 8 -2.48199894e+02 4.55707843e+01 1.04886270e+02 | -2.48199894e+02 4.55707843e+01 1.04886270e+02 9 1.70180618e+02 1.27359507e+01 7.87690075e+01 | 1.70180618e+02 1.27359507e+01 7.87690075e+01 10 3.01566995e+02 -7.75349940e+01 -1.16951973e+02 | 3.01566995e+02 -7.75349940e+01 -1.16951973e+02 11 -2.23547719e+02 1.92282589e+01 -6.67033042e+01 | -2.23547719e+02 1.92282589e+01 -6.67033042e+01 12 -2.48199894e+02 4.55707843e+01 1.04886270e+02 | -2.48199894e+02 4.55707843e+01 1.04886270e+02 13 1.70180618e+02 1.27359507e+01 7.87690075e+01 | 1.70180618e+02 1.27359507e+01 7.87690075e+01 14 3.01566995e+02 -7.75349940e+01 -1.16951973e+02 | 3.01566995e+02 -7.75349940e+01 -1.16951973e+02 15 -2.23547719e+02 1.92282589e+01 -6.67033042e+01 | -2.23547719e+02 1.92282589e+01 -6.67033042e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = FTF (Configuration in file "config-Zr-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)) = 194.1026285264024 2^p V(r_1,...,r_N) = 194.10262852640233 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 -1.76220291e+02 -2.04824174e+01 -1.66089604e+02 | -1.76220291e+02 -2.04824174e+01 -1.66089604e+02 1 1.79385220e+02 2.14036659e+01 -1.39198923e+02 | 1.79385220e+02 2.14036659e+01 -1.39198923e+02 2 1.46428608e+02 -2.65553013e+01 1.32364808e+02 | 1.46428608e+02 -2.65553013e+01 1.32364808e+02 3 -1.49593538e+02 2.56340528e+01 1.72923719e+02 | -1.49593538e+02 2.56340528e+01 1.72923719e+02 4 -1.76220291e+02 -2.04824174e+01 -1.66089604e+02 | -1.76220291e+02 -2.04824174e+01 -1.66089604e+02 5 1.79385220e+02 2.14036659e+01 -1.39198923e+02 | 1.79385220e+02 2.14036659e+01 -1.39198923e+02 6 1.46428608e+02 -2.65553013e+01 1.32364808e+02 | 1.46428608e+02 -2.65553013e+01 1.32364808e+02 7 -1.49593538e+02 2.56340528e+01 1.72923719e+02 | -1.49593538e+02 2.56340528e+01 1.72923719e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = FFT (Configuration in file "config-Zr-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)) = 280.53186731062067 2^p V(r_1,...,r_N) = 280.53186731062084 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 -1.70221784e+02 -1.80381683e+02 -5.88851175e+01 | -1.70221784e+02 -1.80381683e+02 -5.88851175e+01 1 1.41763027e+02 1.89082604e+02 -3.98978763e+01 | 1.41763027e+02 1.89082604e+02 -3.98978763e+01 2 2.22884321e+02 -1.76306973e+02 3.82177984e+01 | 2.22884321e+02 -1.76306973e+02 3.82177984e+01 3 -1.94425565e+02 1.67606052e+02 6.05651954e+01 | -1.94425565e+02 1.67606052e+02 6.05651954e+01 4 -1.70221784e+02 -1.80381683e+02 -5.88851175e+01 | -1.70221784e+02 -1.80381683e+02 -5.88851175e+01 5 1.41763027e+02 1.89082604e+02 -3.98978763e+01 | 1.41763027e+02 1.89082604e+02 -3.98978763e+01 6 2.22884321e+02 -1.76306973e+02 3.82177984e+01 | 2.22884321e+02 -1.76306973e+02 3.82177984e+01 7 -1.94425565e+02 1.67606052e+02 6.05651954e+01 | -1.94425565e+02 1.67606052e+02 6.05651954e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Nb Zr, PBC = TTT (Configuration in file "config-NbZr-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)) = 3082.8884025579678 2^p V(r_1,...,r_N) = 3082.8884025579405 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 1.65432924e+01 1.19654901e+02 -4.01419907e+02 | 1.65432924e+01 1.19654901e+02 -4.01419907e+02 1 -1.29013937e+02 4.19733294e+02 -2.23137156e+02 | -1.29013937e+02 4.19733294e+02 -2.23137156e+02 2 3.29012480e+02 -7.08217205e+02 5.25001211e+02 | 3.29012480e+02 -7.08217205e+02 5.25001211e+02 3 -2.16541835e+02 1.68829009e+02 9.95558521e+01 | -2.16541835e+02 1.68829009e+02 9.95558521e+01 4 1.65432924e+01 1.19654901e+02 -4.01419907e+02 | 1.65432924e+01 1.19654901e+02 -4.01419907e+02 5 -1.29013937e+02 4.19733294e+02 -2.23137156e+02 | -1.29013937e+02 4.19733294e+02 -2.23137156e+02 6 3.29012480e+02 -7.08217205e+02 5.25001211e+02 | 3.29012480e+02 -7.08217205e+02 5.25001211e+02 7 -2.16541835e+02 1.68829009e+02 9.95558521e+01 | -2.16541835e+02 1.68829009e+02 9.95558521e+01 8 1.65432924e+01 1.19654901e+02 -4.01419907e+02 | 1.65432924e+01 1.19654901e+02 -4.01419907e+02 9 -1.29013937e+02 4.19733294e+02 -2.23137156e+02 | -1.29013937e+02 4.19733294e+02 -2.23137156e+02 10 3.29012480e+02 -7.08217205e+02 5.25001211e+02 | 3.29012480e+02 -7.08217205e+02 5.25001211e+02 11 -2.16541835e+02 1.68829009e+02 9.95558521e+01 | -2.16541835e+02 1.68829009e+02 9.95558521e+01 12 1.65432924e+01 1.19654901e+02 -4.01419907e+02 | 1.65432924e+01 1.19654901e+02 -4.01419907e+02 13 -1.29013937e+02 4.19733294e+02 -2.23137156e+02 | -1.29013937e+02 4.19733294e+02 -2.23137156e+02 14 3.29012480e+02 -7.08217205e+02 5.25001211e+02 | 3.29012480e+02 -7.08217205e+02 5.25001211e+02 15 -2.16541835e+02 1.68829009e+02 9.95558521e+01 | -2.16541835e+02 1.68829009e+02 9.95558521e+01 16 1.65432924e+01 1.19654901e+02 -4.01419907e+02 | 1.65432924e+01 1.19654901e+02 -4.01419907e+02 17 -1.29013937e+02 4.19733294e+02 -2.23137156e+02 | -1.29013937e+02 4.19733294e+02 -2.23137156e+02 18 3.29012480e+02 -7.08217205e+02 5.25001211e+02 | 3.29012480e+02 -7.08217205e+02 5.25001211e+02 19 -2.16541835e+02 1.68829009e+02 9.95558521e+01 | -2.16541835e+02 1.68829009e+02 9.95558521e+01 20 1.65432924e+01 1.19654901e+02 -4.01419907e+02 | 1.65432924e+01 1.19654901e+02 -4.01419907e+02 21 -1.29013937e+02 4.19733294e+02 -2.23137156e+02 | -1.29013937e+02 4.19733294e+02 -2.23137156e+02 22 3.29012480e+02 -7.08217205e+02 5.25001211e+02 | 3.29012480e+02 -7.08217205e+02 5.25001211e+02 23 -2.16541835e+02 1.68829009e+02 9.95558521e+01 | -2.16541835e+02 1.68829009e+02 9.95558521e+01 24 1.65432924e+01 1.19654901e+02 -4.01419907e+02 | 1.65432924e+01 1.19654901e+02 -4.01419907e+02 25 -1.29013937e+02 4.19733294e+02 -2.23137156e+02 | -1.29013937e+02 4.19733294e+02 -2.23137156e+02 26 3.29012480e+02 -7.08217205e+02 5.25001211e+02 | 3.29012480e+02 -7.08217205e+02 5.25001211e+02 27 -2.16541835e+02 1.68829009e+02 9.95558521e+01 | -2.16541835e+02 1.68829009e+02 9.95558521e+01 28 1.65432924e+01 1.19654901e+02 -4.01419907e+02 | 1.65432924e+01 1.19654901e+02 -4.01419907e+02 29 -1.29013937e+02 4.19733294e+02 -2.23137156e+02 | -1.29013937e+02 4.19733294e+02 -2.23137156e+02 30 3.29012480e+02 -7.08217205e+02 5.25001211e+02 | 3.29012480e+02 -7.08217205e+02 5.25001211e+02 31 -2.16541835e+02 1.68829009e+02 9.95558521e+01 | -2.16541835e+02 1.68829009e+02 9.95558521e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Nb Zr, PBC = TTF (Configuration in file "config-NbZr-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)) = 1547.0129649100093 2^p V(r_1,...,r_N) = 1547.0129649100104 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 -1.69438378e+02 -1.86485053e+02 -7.24262509e+02 | -1.69438378e+02 -1.86485053e+02 -7.24262509e+02 1 3.33681215e+02 1.66180543e+02 -8.25997955e+02 | 3.33681215e+02 1.66180543e+02 -8.25997955e+02 2 -5.33972436e+01 -4.55339635e+02 4.98080797e+02 | -5.33972436e+01 -4.55339635e+02 4.98080797e+02 3 -1.10845593e+02 4.75644145e+02 1.05217967e+03 | -1.10845593e+02 4.75644145e+02 1.05217967e+03 4 -1.69438378e+02 -1.86485053e+02 -7.24262509e+02 | -1.69438378e+02 -1.86485053e+02 -7.24262509e+02 5 3.33681215e+02 1.66180543e+02 -8.25997955e+02 | 3.33681215e+02 1.66180543e+02 -8.25997955e+02 6 -5.33972436e+01 -4.55339635e+02 4.98080797e+02 | -5.33972436e+01 -4.55339635e+02 4.98080797e+02 7 -1.10845593e+02 4.75644145e+02 1.05217967e+03 | -1.10845593e+02 4.75644145e+02 1.05217967e+03 8 -1.69438378e+02 -1.86485053e+02 -7.24262509e+02 | -1.69438378e+02 -1.86485053e+02 -7.24262509e+02 9 3.33681215e+02 1.66180543e+02 -8.25997955e+02 | 3.33681215e+02 1.66180543e+02 -8.25997955e+02 10 -5.33972436e+01 -4.55339635e+02 4.98080797e+02 | -5.33972436e+01 -4.55339635e+02 4.98080797e+02 11 -1.10845593e+02 4.75644145e+02 1.05217967e+03 | -1.10845593e+02 4.75644145e+02 1.05217967e+03 12 -1.69438378e+02 -1.86485053e+02 -7.24262509e+02 | -1.69438378e+02 -1.86485053e+02 -7.24262509e+02 13 3.33681215e+02 1.66180543e+02 -8.25997955e+02 | 3.33681215e+02 1.66180543e+02 -8.25997955e+02 14 -5.33972436e+01 -4.55339635e+02 4.98080797e+02 | -5.33972436e+01 -4.55339635e+02 4.98080797e+02 15 -1.10845593e+02 4.75644145e+02 1.05217967e+03 | -1.10845593e+02 4.75644145e+02 1.05217967e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Nb Zr, PBC = TFT (Configuration in file "config-NbZr-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)) = 1545.2406374279078 2^p V(r_1,...,r_N) = 1545.2406374279067 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 -3.93792731e+02 -6.97578921e+02 -2.92287781e+01 | -3.93792731e+02 -6.97578921e+02 -2.92287781e+01 1 -8.63891352e+01 9.35511279e+02 2.86693104e+02 | -8.63891352e+01 9.35511279e+02 2.86693104e+02 2 6.55137531e+02 -1.30115711e+03 -3.30783938e+02 | 6.55137531e+02 -1.30115711e+03 -3.30783938e+02 3 -1.74955664e+02 1.06322476e+03 7.33196116e+01 | -1.74955664e+02 1.06322476e+03 7.33196116e+01 4 -3.93792731e+02 -6.97578921e+02 -2.92287781e+01 | -3.93792731e+02 -6.97578921e+02 -2.92287781e+01 5 -8.63891352e+01 9.35511279e+02 2.86693104e+02 | -8.63891352e+01 9.35511279e+02 2.86693104e+02 6 6.55137531e+02 -1.30115711e+03 -3.30783938e+02 | 6.55137531e+02 -1.30115711e+03 -3.30783938e+02 7 -1.74955664e+02 1.06322476e+03 7.33196116e+01 | -1.74955664e+02 1.06322476e+03 7.33196116e+01 8 -3.93792731e+02 -6.97578921e+02 -2.92287781e+01 | -3.93792731e+02 -6.97578921e+02 -2.92287781e+01 9 -8.63891352e+01 9.35511279e+02 2.86693104e+02 | -8.63891352e+01 9.35511279e+02 2.86693104e+02 10 6.55137531e+02 -1.30115711e+03 -3.30783938e+02 | 6.55137531e+02 -1.30115711e+03 -3.30783938e+02 11 -1.74955664e+02 1.06322476e+03 7.33196116e+01 | -1.74955664e+02 1.06322476e+03 7.33196116e+01 12 -3.93792731e+02 -6.97578921e+02 -2.92287781e+01 | -3.93792731e+02 -6.97578921e+02 -2.92287781e+01 13 -8.63891352e+01 9.35511279e+02 2.86693104e+02 | -8.63891352e+01 9.35511279e+02 2.86693104e+02 14 6.55137531e+02 -1.30115711e+03 -3.30783938e+02 | 6.55137531e+02 -1.30115711e+03 -3.30783938e+02 15 -1.74955664e+02 1.06322476e+03 7.33196116e+01 | -1.74955664e+02 1.06322476e+03 7.33196116e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Nb Zr, PBC = TFF (Configuration in file "config-NbZr-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)) = 616.6816658066189 2^p V(r_1,...,r_N) = 616.6816658066184 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 1.76405204e+02 -8.02156476e+02 -7.39405607e+02 | 1.76405204e+02 -8.02156476e+02 -7.39405607e+02 1 -1.57009859e+02 7.78188035e+02 -4.35920293e+02 | -1.57009859e+02 7.78188035e+02 -4.35920293e+02 2 -1.52911699e+02 -3.01838539e+02 5.74137994e+02 | -1.52911699e+02 -3.01838539e+02 5.74137994e+02 3 1.33516355e+02 3.25806980e+02 6.01187906e+02 | 1.33516355e+02 3.25806980e+02 6.01187906e+02 4 1.76405204e+02 -8.02156476e+02 -7.39405607e+02 | 1.76405204e+02 -8.02156476e+02 -7.39405607e+02 5 -1.57009859e+02 7.78188035e+02 -4.35920293e+02 | -1.57009859e+02 7.78188035e+02 -4.35920293e+02 6 -1.52911699e+02 -3.01838539e+02 5.74137994e+02 | -1.52911699e+02 -3.01838539e+02 5.74137994e+02 7 1.33516355e+02 3.25806980e+02 6.01187906e+02 | 1.33516355e+02 3.25806980e+02 6.01187906e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Nb Zr, PBC = FTT (Configuration in file "config-NbZr-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)) = 1536.336672686983 2^p V(r_1,...,r_N) = 1536.3366726869872 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 -8.94849063e+02 -1.85140899e+02 3.99675937e+01 | -8.94849063e+02 -1.85140899e+02 3.99675937e+01 1 1.16318813e+03 1.27648500e+02 3.07327124e+02 | 1.16318813e+03 1.27648500e+02 3.07327124e+02 2 8.16215131e+02 -6.71914353e+01 -1.67176210e+02 | 8.16215131e+02 -6.71914353e+01 -1.67176210e+02 3 -1.08455420e+03 1.24683835e+02 -1.80118508e+02 | -1.08455420e+03 1.24683835e+02 -1.80118508e+02 4 -8.94849063e+02 -1.85140899e+02 3.99675937e+01 | -8.94849063e+02 -1.85140899e+02 3.99675937e+01 5 1.16318813e+03 1.27648500e+02 3.07327124e+02 | 1.16318813e+03 1.27648500e+02 3.07327124e+02 6 8.16215131e+02 -6.71914353e+01 -1.67176210e+02 | 8.16215131e+02 -6.71914353e+01 -1.67176210e+02 7 -1.08455420e+03 1.24683835e+02 -1.80118508e+02 | -1.08455420e+03 1.24683835e+02 -1.80118508e+02 8 -8.94849063e+02 -1.85140899e+02 3.99675937e+01 | -8.94849063e+02 -1.85140899e+02 3.99675937e+01 9 1.16318813e+03 1.27648500e+02 3.07327124e+02 | 1.16318813e+03 1.27648500e+02 3.07327124e+02 10 8.16215131e+02 -6.71914353e+01 -1.67176210e+02 | 8.16215131e+02 -6.71914353e+01 -1.67176210e+02 11 -1.08455420e+03 1.24683835e+02 -1.80118508e+02 | -1.08455420e+03 1.24683835e+02 -1.80118508e+02 12 -8.94849063e+02 -1.85140899e+02 3.99675937e+01 | -8.94849063e+02 -1.85140899e+02 3.99675937e+01 13 1.16318813e+03 1.27648500e+02 3.07327124e+02 | 1.16318813e+03 1.27648500e+02 3.07327124e+02 14 8.16215131e+02 -6.71914353e+01 -1.67176210e+02 | 8.16215131e+02 -6.71914353e+01 -1.67176210e+02 15 -1.08455420e+03 1.24683835e+02 -1.80118508e+02 | -1.08455420e+03 1.24683835e+02 -1.80118508e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Nb Zr, PBC = FTF (Configuration in file "config-NbZr-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)) = 40.32904482132673 2^p V(r_1,...,r_N) = 40.32904482132673 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 -7.07446727e+01 -3.94318220e+00 -1.38502916e+02 | -7.07446727e+01 -3.94318220e+00 -1.38502916e+02 1 1.01030128e+02 7.79551756e+00 -1.15417794e+02 | 1.01030128e+02 7.79551756e+00 -1.15417794e+02 2 1.70739529e+02 2.05272345e+00 1.02517334e+02 | 1.70739529e+02 2.05272345e+00 1.02517334e+02 3 -2.01024985e+02 -5.90505881e+00 1.51403376e+02 | -2.01024985e+02 -5.90505881e+00 1.51403376e+02 4 -7.07446727e+01 -3.94318220e+00 -1.38502916e+02 | -7.07446727e+01 -3.94318220e+00 -1.38502916e+02 5 1.01030128e+02 7.79551756e+00 -1.15417794e+02 | 1.01030128e+02 7.79551756e+00 -1.15417794e+02 6 1.70739529e+02 2.05272345e+00 1.02517334e+02 | 1.70739529e+02 2.05272345e+00 1.02517334e+02 7 -2.01024985e+02 -5.90505881e+00 1.51403376e+02 | -2.01024985e+02 -5.90505881e+00 1.51403376e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Nb Zr, PBC = FFT (Configuration in file "config-NbZr-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)) = 779.2912115935568 2^p V(r_1,...,r_N) = 779.2912115935562 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 -9.15208942e+02 -3.53600187e+02 -2.83811281e+02 | -9.15208942e+02 -3.53600187e+02 -2.83811281e+02 1 6.73979458e+02 1.05969017e+03 1.25284263e+02 | 6.73979458e+02 1.05969017e+03 1.25284263e+02 2 9.98997007e+02 -1.03022795e+03 1.17361309e+02 | 9.98997007e+02 -1.03022795e+03 1.17361309e+02 3 -7.57767522e+02 3.24137961e+02 4.11657088e+01 | -7.57767522e+02 3.24137961e+02 4.11657088e+01 4 -9.15208942e+02 -3.53600187e+02 -2.83811281e+02 | -9.15208942e+02 -3.53600187e+02 -2.83811281e+02 5 6.73979458e+02 1.05969017e+03 1.25284263e+02 | 6.73979458e+02 1.05969017e+03 1.25284263e+02 6 9.98997007e+02 -1.03022795e+03 1.17361309e+02 | 9.98997007e+02 -1.03022795e+03 1.17361309e+02 7 -7.57767522e+02 3.24137961e+02 4.11657088e+01 | -7.57767522e+02 3.24137961e+02 4.11657088e+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.