!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_KoGrabowskiNeugebauer_2015_NiTi__MO_663355627503_000 Supported species : Ni Ti random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTT (Configuration in file "config-Ni-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)) = -13.707717694990567 2^p V(r_1,...,r_N) = -13.707717694990484 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 7.89511211e+00 -1.44502813e+01 -3.30127855e+00 | 7.89511211e+00 -1.44502813e+01 -3.30127855e+00 1 -1.88644103e+01 1.03630372e+01 1.55096449e+00 | -1.88644103e+01 1.03630372e+01 1.55096449e+00 2 4.05956749e+00 1.11422796e+00 -4.47778635e+00 | 4.05956749e+00 1.11422796e+00 -4.47778635e+00 3 6.90973074e+00 2.97301612e+00 6.22810042e+00 | 6.90973074e+00 2.97301612e+00 6.22810042e+00 4 7.89511211e+00 -1.44502813e+01 -3.30127855e+00 | 7.89511211e+00 -1.44502813e+01 -3.30127855e+00 5 -1.88644103e+01 1.03630372e+01 1.55096449e+00 | -1.88644103e+01 1.03630372e+01 1.55096449e+00 6 4.05956749e+00 1.11422796e+00 -4.47778635e+00 | 4.05956749e+00 1.11422796e+00 -4.47778635e+00 7 6.90973074e+00 2.97301612e+00 6.22810042e+00 | 6.90973074e+00 2.97301612e+00 6.22810042e+00 8 7.89511211e+00 -1.44502813e+01 -3.30127855e+00 | 7.89511211e+00 -1.44502813e+01 -3.30127855e+00 9 -1.88644103e+01 1.03630372e+01 1.55096449e+00 | -1.88644103e+01 1.03630372e+01 1.55096449e+00 10 4.05956749e+00 1.11422796e+00 -4.47778635e+00 | 4.05956749e+00 1.11422796e+00 -4.47778635e+00 11 6.90973074e+00 2.97301612e+00 6.22810042e+00 | 6.90973074e+00 2.97301612e+00 6.22810042e+00 12 7.89511211e+00 -1.44502813e+01 -3.30127855e+00 | 7.89511211e+00 -1.44502813e+01 -3.30127855e+00 13 -1.88644103e+01 1.03630372e+01 1.55096449e+00 | -1.88644103e+01 1.03630372e+01 1.55096449e+00 14 4.05956749e+00 1.11422796e+00 -4.47778635e+00 | 4.05956749e+00 1.11422796e+00 -4.47778635e+00 15 6.90973074e+00 2.97301612e+00 6.22810042e+00 | 6.90973074e+00 2.97301612e+00 6.22810042e+00 16 7.89511211e+00 -1.44502813e+01 -3.30127855e+00 | 7.89511211e+00 -1.44502813e+01 -3.30127855e+00 17 -1.88644103e+01 1.03630372e+01 1.55096449e+00 | -1.88644103e+01 1.03630372e+01 1.55096449e+00 18 4.05956749e+00 1.11422796e+00 -4.47778635e+00 | 4.05956749e+00 1.11422796e+00 -4.47778635e+00 19 6.90973074e+00 2.97301612e+00 6.22810042e+00 | 6.90973074e+00 2.97301612e+00 6.22810042e+00 20 7.89511211e+00 -1.44502813e+01 -3.30127855e+00 | 7.89511211e+00 -1.44502813e+01 -3.30127855e+00 21 -1.88644103e+01 1.03630372e+01 1.55096449e+00 | -1.88644103e+01 1.03630372e+01 1.55096449e+00 22 4.05956749e+00 1.11422796e+00 -4.47778635e+00 | 4.05956749e+00 1.11422796e+00 -4.47778635e+00 23 6.90973074e+00 2.97301612e+00 6.22810042e+00 | 6.90973074e+00 2.97301612e+00 6.22810042e+00 24 7.89511211e+00 -1.44502813e+01 -3.30127855e+00 | 7.89511211e+00 -1.44502813e+01 -3.30127855e+00 25 -1.88644103e+01 1.03630372e+01 1.55096449e+00 | -1.88644103e+01 1.03630372e+01 1.55096449e+00 26 4.05956749e+00 1.11422796e+00 -4.47778635e+00 | 4.05956749e+00 1.11422796e+00 -4.47778635e+00 27 6.90973074e+00 2.97301612e+00 6.22810042e+00 | 6.90973074e+00 2.97301612e+00 6.22810042e+00 28 7.89511211e+00 -1.44502813e+01 -3.30127855e+00 | 7.89511211e+00 -1.44502813e+01 -3.30127855e+00 29 -1.88644103e+01 1.03630372e+01 1.55096449e+00 | -1.88644103e+01 1.03630372e+01 1.55096449e+00 30 4.05956749e+00 1.11422796e+00 -4.47778635e+00 | 4.05956749e+00 1.11422796e+00 -4.47778635e+00 31 6.90973074e+00 2.97301612e+00 6.22810042e+00 | 6.90973074e+00 2.97301612e+00 6.22810042e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTF (Configuration in file "config-Ni-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)) = -16.083455512932993 2^p V(r_1,...,r_N) = -16.083455512932993 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 -5.02328786e+00 4.49637261e+00 -1.00787222e+01 | -5.02328786e+00 4.49637261e+00 -1.00787222e+01 1 -3.73170480e+00 -1.96737053e+00 -1.46894171e+01 | -3.73170480e+00 -1.96737053e+00 -1.46894171e+01 2 -4.29551985e+00 -3.70913561e+00 1.00494872e+01 | -4.29551985e+00 -3.70913561e+00 1.00494872e+01 3 1.30505125e+01 1.18013353e+00 1.47186521e+01 | 1.30505125e+01 1.18013353e+00 1.47186521e+01 4 -5.02328786e+00 4.49637261e+00 -1.00787222e+01 | -5.02328786e+00 4.49637261e+00 -1.00787222e+01 5 -3.73170480e+00 -1.96737053e+00 -1.46894171e+01 | -3.73170480e+00 -1.96737053e+00 -1.46894171e+01 6 -4.29551985e+00 -3.70913561e+00 1.00494872e+01 | -4.29551985e+00 -3.70913561e+00 1.00494872e+01 7 1.30505125e+01 1.18013353e+00 1.47186521e+01 | 1.30505125e+01 1.18013353e+00 1.47186521e+01 8 -5.02328786e+00 4.49637261e+00 -1.00787222e+01 | -5.02328786e+00 4.49637261e+00 -1.00787222e+01 9 -3.73170480e+00 -1.96737053e+00 -1.46894171e+01 | -3.73170480e+00 -1.96737053e+00 -1.46894171e+01 10 -4.29551985e+00 -3.70913561e+00 1.00494872e+01 | -4.29551985e+00 -3.70913561e+00 1.00494872e+01 11 1.30505125e+01 1.18013353e+00 1.47186521e+01 | 1.30505125e+01 1.18013353e+00 1.47186521e+01 12 -5.02328786e+00 4.49637261e+00 -1.00787222e+01 | -5.02328786e+00 4.49637261e+00 -1.00787222e+01 13 -3.73170480e+00 -1.96737053e+00 -1.46894171e+01 | -3.73170480e+00 -1.96737053e+00 -1.46894171e+01 14 -4.29551985e+00 -3.70913561e+00 1.00494872e+01 | -4.29551985e+00 -3.70913561e+00 1.00494872e+01 15 1.30505125e+01 1.18013353e+00 1.47186521e+01 | 1.30505125e+01 1.18013353e+00 1.47186521e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFT (Configuration in file "config-Ni-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)) = 8.393093355370455 2^p V(r_1,...,r_N) = 8.393093355370409 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 1.40508066e+01 -1.78617887e+01 -1.21717551e+01 | 1.40508066e+01 -1.78617887e+01 -1.21717551e+01 1 -1.57325775e+01 1.42412498e+01 -2.69960443e+00 | -1.57325775e+01 1.42412498e+01 -2.69960443e+00 2 -1.82455906e+01 -1.72623442e+01 6.76554300e+00 | -1.82455906e+01 -1.72623442e+01 6.76554300e+00 3 1.99273615e+01 2.08828831e+01 8.10581657e+00 | 1.99273615e+01 2.08828831e+01 8.10581657e+00 4 1.40508066e+01 -1.78617887e+01 -1.21717551e+01 | 1.40508066e+01 -1.78617887e+01 -1.21717551e+01 5 -1.57325775e+01 1.42412498e+01 -2.69960443e+00 | -1.57325775e+01 1.42412498e+01 -2.69960443e+00 6 -1.82455906e+01 -1.72623442e+01 6.76554300e+00 | -1.82455906e+01 -1.72623442e+01 6.76554300e+00 7 1.99273615e+01 2.08828831e+01 8.10581657e+00 | 1.99273615e+01 2.08828831e+01 8.10581657e+00 8 1.40508066e+01 -1.78617887e+01 -1.21717551e+01 | 1.40508066e+01 -1.78617887e+01 -1.21717551e+01 9 -1.57325775e+01 1.42412498e+01 -2.69960443e+00 | -1.57325775e+01 1.42412498e+01 -2.69960443e+00 10 -1.82455906e+01 -1.72623442e+01 6.76554300e+00 | -1.82455906e+01 -1.72623442e+01 6.76554300e+00 11 1.99273615e+01 2.08828831e+01 8.10581657e+00 | 1.99273615e+01 2.08828831e+01 8.10581657e+00 12 1.40508066e+01 -1.78617887e+01 -1.21717551e+01 | 1.40508066e+01 -1.78617887e+01 -1.21717551e+01 13 -1.57325775e+01 1.42412498e+01 -2.69960443e+00 | -1.57325775e+01 1.42412498e+01 -2.69960443e+00 14 -1.82455906e+01 -1.72623442e+01 6.76554300e+00 | -1.82455906e+01 -1.72623442e+01 6.76554300e+00 15 1.99273615e+01 2.08828831e+01 8.10581657e+00 | 1.99273615e+01 2.08828831e+01 8.10581657e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFF (Configuration in file "config-Ni-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.1608732681316716 2^p V(r_1,...,r_N) = -1.1608732681316687 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 9.92658738e+00 -1.66582634e+01 -1.13488749e+01 | 9.92658738e+00 -1.66582634e+01 -1.13488749e+01 1 -1.18724092e+01 1.39537607e+01 -9.69033606e+00 | -1.18724092e+01 1.39537607e+01 -9.69033606e+00 2 -9.87422621e+00 -1.22061365e+01 1.03613997e+01 | -9.87422621e+00 -1.22061365e+01 1.03613997e+01 3 1.18200480e+01 1.49106392e+01 1.06778112e+01 | 1.18200480e+01 1.49106392e+01 1.06778112e+01 4 9.92658738e+00 -1.66582634e+01 -1.13488749e+01 | 9.92658738e+00 -1.66582634e+01 -1.13488749e+01 5 -1.18724092e+01 1.39537607e+01 -9.69033606e+00 | -1.18724092e+01 1.39537607e+01 -9.69033606e+00 6 -9.87422621e+00 -1.22061365e+01 1.03613997e+01 | -9.87422621e+00 -1.22061365e+01 1.03613997e+01 7 1.18200480e+01 1.49106392e+01 1.06778112e+01 | 1.18200480e+01 1.49106392e+01 1.06778112e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTT (Configuration in file "config-Ni-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)) = 3.4842207027208314 2^p V(r_1,...,r_N) = 3.4842207027208048 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 -1.21454668e+01 -3.76299554e-01 -4.85452978e+00 | -1.21454668e+01 -3.76299554e-01 -4.85452978e+00 1 1.17066814e+01 -1.51365047e+01 1.11373687e+01 | 1.17066814e+01 -1.51365047e+01 1.11373687e+01 2 1.32955861e+01 1.81240043e+01 -1.55432883e+01 | 1.32955861e+01 1.81240043e+01 -1.55432883e+01 3 -1.28568006e+01 -2.61120003e+00 9.26044931e+00 | -1.28568006e+01 -2.61120003e+00 9.26044931e+00 4 -1.21454668e+01 -3.76299554e-01 -4.85452978e+00 | -1.21454668e+01 -3.76299554e-01 -4.85452978e+00 5 1.17066814e+01 -1.51365047e+01 1.11373687e+01 | 1.17066814e+01 -1.51365047e+01 1.11373687e+01 6 1.32955861e+01 1.81240043e+01 -1.55432883e+01 | 1.32955861e+01 1.81240043e+01 -1.55432883e+01 7 -1.28568006e+01 -2.61120003e+00 9.26044931e+00 | -1.28568006e+01 -2.61120003e+00 9.26044931e+00 8 -1.21454668e+01 -3.76299554e-01 -4.85452978e+00 | -1.21454668e+01 -3.76299554e-01 -4.85452978e+00 9 1.17066814e+01 -1.51365047e+01 1.11373687e+01 | 1.17066814e+01 -1.51365047e+01 1.11373687e+01 10 1.32955861e+01 1.81240043e+01 -1.55432883e+01 | 1.32955861e+01 1.81240043e+01 -1.55432883e+01 11 -1.28568006e+01 -2.61120003e+00 9.26044931e+00 | -1.28568006e+01 -2.61120003e+00 9.26044931e+00 12 -1.21454668e+01 -3.76299554e-01 -4.85452978e+00 | -1.21454668e+01 -3.76299554e-01 -4.85452978e+00 13 1.17066814e+01 -1.51365047e+01 1.11373687e+01 | 1.17066814e+01 -1.51365047e+01 1.11373687e+01 14 1.32955861e+01 1.81240043e+01 -1.55432883e+01 | 1.32955861e+01 1.81240043e+01 -1.55432883e+01 15 -1.28568006e+01 -2.61120003e+00 9.26044931e+00 | -1.28568006e+01 -2.61120003e+00 9.26044931e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTF (Configuration in file "config-Ni-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3.4336463838630578 2^p V(r_1,...,r_N) = 3.4336463838630533 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 -2.08424237e+01 -2.35243481e+00 -1.71644539e+01 | -2.08424237e+01 -2.35243481e+00 -1.71644539e+01 1 1.19272944e+01 5.81839618e+00 -1.27611020e+01 | 1.19272944e+01 5.81839618e+00 -1.27611020e+01 2 2.13731184e+01 2.14236232e+00 1.87733994e+01 | 2.13731184e+01 2.14236232e+00 1.87733994e+01 3 -1.24579891e+01 -5.60832369e+00 1.11521564e+01 | -1.24579891e+01 -5.60832369e+00 1.11521564e+01 4 -2.08424237e+01 -2.35243481e+00 -1.71644539e+01 | -2.08424237e+01 -2.35243481e+00 -1.71644539e+01 5 1.19272944e+01 5.81839618e+00 -1.27611020e+01 | 1.19272944e+01 5.81839618e+00 -1.27611020e+01 6 2.13731184e+01 2.14236232e+00 1.87733994e+01 | 2.13731184e+01 2.14236232e+00 1.87733994e+01 7 -1.24579891e+01 -5.60832369e+00 1.11521564e+01 | -1.24579891e+01 -5.60832369e+00 1.11521564e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FFT (Configuration in file "config-Ni-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)) = 20.57724685486261 2^p V(r_1,...,r_N) = 20.577246854862615 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 -2.06239884e+01 -1.67110898e+01 1.56152002e+01 | -2.06239884e+01 -1.67110898e+01 1.56152002e+01 1 1.99362930e+01 1.58035981e+01 -1.31353936e+01 | 1.99362930e+01 1.58035981e+01 -1.31353936e+01 2 3.01470731e+01 -2.13381365e+01 -6.36152561e+00 | 3.01470731e+01 -2.13381365e+01 -6.36152561e+00 3 -2.94593777e+01 2.22456282e+01 3.88171903e+00 | -2.94593777e+01 2.22456282e+01 3.88171903e+00 4 -2.06239884e+01 -1.67110898e+01 1.56152002e+01 | -2.06239884e+01 -1.67110898e+01 1.56152002e+01 5 1.99362930e+01 1.58035981e+01 -1.31353936e+01 | 1.99362930e+01 1.58035981e+01 -1.31353936e+01 6 3.01470731e+01 -2.13381365e+01 -6.36152561e+00 | 3.01470731e+01 -2.13381365e+01 -6.36152561e+00 7 -2.94593777e+01 2.22456282e+01 3.88171903e+00 | -2.94593777e+01 2.22456282e+01 3.88171903e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TTT (Configuration in file "config-Ti-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)) = 199.6151306894536 2^p V(r_1,...,r_N) = 199.61513068945365 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 -3.66693053e+00 -9.08119583e+00 -1.25294847e+01 | -3.66693053e+00 -9.08119583e+00 -1.25294847e+01 1 2.56813417e+00 3.49112685e+00 -1.10070552e+01 | 2.56813417e+00 3.49112685e+00 -1.10070552e+01 2 2.75415701e+00 -3.63977183e+00 1.05263836e+01 | 2.75415701e+00 -3.63977183e+00 1.05263836e+01 3 -1.65536065e+00 9.22984081e+00 1.30101563e+01 | -1.65536065e+00 9.22984081e+00 1.30101563e+01 4 -3.66693053e+00 -9.08119583e+00 -1.25294847e+01 | -3.66693053e+00 -9.08119583e+00 -1.25294847e+01 5 2.56813417e+00 3.49112685e+00 -1.10070552e+01 | 2.56813417e+00 3.49112685e+00 -1.10070552e+01 6 2.75415701e+00 -3.63977183e+00 1.05263836e+01 | 2.75415701e+00 -3.63977183e+00 1.05263836e+01 7 -1.65536065e+00 9.22984081e+00 1.30101563e+01 | -1.65536065e+00 9.22984081e+00 1.30101563e+01 8 -3.66693053e+00 -9.08119583e+00 -1.25294847e+01 | -3.66693053e+00 -9.08119583e+00 -1.25294847e+01 9 2.56813417e+00 3.49112685e+00 -1.10070552e+01 | 2.56813417e+00 3.49112685e+00 -1.10070552e+01 10 2.75415701e+00 -3.63977183e+00 1.05263836e+01 | 2.75415701e+00 -3.63977183e+00 1.05263836e+01 11 -1.65536065e+00 9.22984081e+00 1.30101563e+01 | -1.65536065e+00 9.22984081e+00 1.30101563e+01 12 -3.66693053e+00 -9.08119583e+00 -1.25294847e+01 | -3.66693053e+00 -9.08119583e+00 -1.25294847e+01 13 2.56813417e+00 3.49112685e+00 -1.10070552e+01 | 2.56813417e+00 3.49112685e+00 -1.10070552e+01 14 2.75415701e+00 -3.63977183e+00 1.05263836e+01 | 2.75415701e+00 -3.63977183e+00 1.05263836e+01 15 -1.65536065e+00 9.22984081e+00 1.30101563e+01 | -1.65536065e+00 9.22984081e+00 1.30101563e+01 16 -3.66693053e+00 -9.08119583e+00 -1.25294847e+01 | -3.66693053e+00 -9.08119583e+00 -1.25294847e+01 17 2.56813417e+00 3.49112685e+00 -1.10070552e+01 | 2.56813417e+00 3.49112685e+00 -1.10070552e+01 18 2.75415701e+00 -3.63977183e+00 1.05263836e+01 | 2.75415701e+00 -3.63977183e+00 1.05263836e+01 19 -1.65536065e+00 9.22984081e+00 1.30101563e+01 | -1.65536065e+00 9.22984081e+00 1.30101563e+01 20 -3.66693053e+00 -9.08119583e+00 -1.25294847e+01 | -3.66693053e+00 -9.08119583e+00 -1.25294847e+01 21 2.56813417e+00 3.49112685e+00 -1.10070552e+01 | 2.56813417e+00 3.49112685e+00 -1.10070552e+01 22 2.75415701e+00 -3.63977183e+00 1.05263836e+01 | 2.75415701e+00 -3.63977183e+00 1.05263836e+01 23 -1.65536065e+00 9.22984081e+00 1.30101563e+01 | -1.65536065e+00 9.22984081e+00 1.30101563e+01 24 -3.66693053e+00 -9.08119583e+00 -1.25294847e+01 | -3.66693053e+00 -9.08119583e+00 -1.25294847e+01 25 2.56813417e+00 3.49112685e+00 -1.10070552e+01 | 2.56813417e+00 3.49112685e+00 -1.10070552e+01 26 2.75415701e+00 -3.63977183e+00 1.05263836e+01 | 2.75415701e+00 -3.63977183e+00 1.05263836e+01 27 -1.65536065e+00 9.22984081e+00 1.30101563e+01 | -1.65536065e+00 9.22984081e+00 1.30101563e+01 28 -3.66693053e+00 -9.08119583e+00 -1.25294847e+01 | -3.66693053e+00 -9.08119583e+00 -1.25294847e+01 29 2.56813417e+00 3.49112685e+00 -1.10070552e+01 | 2.56813417e+00 3.49112685e+00 -1.10070552e+01 30 2.75415701e+00 -3.63977183e+00 1.05263836e+01 | 2.75415701e+00 -3.63977183e+00 1.05263836e+01 31 -1.65536065e+00 9.22984081e+00 1.30101563e+01 | -1.65536065e+00 9.22984081e+00 1.30101563e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TTF (Configuration in file "config-Ti-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)) = 85.69855182547018 2^p V(r_1,...,r_N) = 85.69855182547025 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 -1.25093099e+00 -1.05504407e+01 -2.56517926e+01 | -1.25093099e+00 -1.05504407e+01 -2.56517926e+01 1 -1.51714147e+00 1.09323496e+01 -2.28476873e+01 | -1.51714147e+00 1.09323496e+01 -2.28476873e+01 2 1.64934102e+01 -9.70688031e+00 2.53081785e+01 | 1.64934102e+01 -9.70688031e+00 2.53081785e+01 3 -1.37253377e+01 9.32497143e+00 2.31913015e+01 | -1.37253377e+01 9.32497143e+00 2.31913015e+01 4 -1.25093099e+00 -1.05504407e+01 -2.56517926e+01 | -1.25093099e+00 -1.05504407e+01 -2.56517926e+01 5 -1.51714147e+00 1.09323496e+01 -2.28476873e+01 | -1.51714147e+00 1.09323496e+01 -2.28476873e+01 6 1.64934102e+01 -9.70688031e+00 2.53081785e+01 | 1.64934102e+01 -9.70688031e+00 2.53081785e+01 7 -1.37253377e+01 9.32497143e+00 2.31913015e+01 | -1.37253377e+01 9.32497143e+00 2.31913015e+01 8 -1.25093099e+00 -1.05504407e+01 -2.56517926e+01 | -1.25093099e+00 -1.05504407e+01 -2.56517926e+01 9 -1.51714147e+00 1.09323496e+01 -2.28476873e+01 | -1.51714147e+00 1.09323496e+01 -2.28476873e+01 10 1.64934102e+01 -9.70688031e+00 2.53081785e+01 | 1.64934102e+01 -9.70688031e+00 2.53081785e+01 11 -1.37253377e+01 9.32497143e+00 2.31913015e+01 | -1.37253377e+01 9.32497143e+00 2.31913015e+01 12 -1.25093099e+00 -1.05504407e+01 -2.56517926e+01 | -1.25093099e+00 -1.05504407e+01 -2.56517926e+01 13 -1.51714147e+00 1.09323496e+01 -2.28476873e+01 | -1.51714147e+00 1.09323496e+01 -2.28476873e+01 14 1.64934102e+01 -9.70688031e+00 2.53081785e+01 | 1.64934102e+01 -9.70688031e+00 2.53081785e+01 15 -1.37253377e+01 9.32497143e+00 2.31913015e+01 | -1.37253377e+01 9.32497143e+00 2.31913015e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TFT (Configuration in file "config-Ti-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)) = 149.58808334937896 2^p V(r_1,...,r_N) = 149.58808334937893 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 1.56716225e+01 -3.72368152e+01 -2.57894986e+01 | 1.56716225e+01 -3.72368152e+01 -2.57894986e+01 1 -9.53804859e+00 2.77979149e+01 -5.05298816e+00 | -9.53804859e+00 2.77979149e+01 -5.05298816e+00 2 -2.63855593e+01 -3.56839311e+01 1.36080491e+01 | -2.63855593e+01 -3.56839311e+01 1.36080491e+01 3 2.02519854e+01 4.51228314e+01 1.72344377e+01 | 2.02519854e+01 4.51228314e+01 1.72344377e+01 4 1.56716225e+01 -3.72368152e+01 -2.57894986e+01 | 1.56716225e+01 -3.72368152e+01 -2.57894986e+01 5 -9.53804859e+00 2.77979149e+01 -5.05298816e+00 | -9.53804859e+00 2.77979149e+01 -5.05298816e+00 6 -2.63855593e+01 -3.56839311e+01 1.36080491e+01 | -2.63855593e+01 -3.56839311e+01 1.36080491e+01 7 2.02519854e+01 4.51228314e+01 1.72344377e+01 | 2.02519854e+01 4.51228314e+01 1.72344377e+01 8 1.56716225e+01 -3.72368152e+01 -2.57894986e+01 | 1.56716225e+01 -3.72368152e+01 -2.57894986e+01 9 -9.53804859e+00 2.77979149e+01 -5.05298816e+00 | -9.53804859e+00 2.77979149e+01 -5.05298816e+00 10 -2.63855593e+01 -3.56839311e+01 1.36080491e+01 | -2.63855593e+01 -3.56839311e+01 1.36080491e+01 11 2.02519854e+01 4.51228314e+01 1.72344377e+01 | 2.02519854e+01 4.51228314e+01 1.72344377e+01 12 1.56716225e+01 -3.72368152e+01 -2.57894986e+01 | 1.56716225e+01 -3.72368152e+01 -2.57894986e+01 13 -9.53804859e+00 2.77979149e+01 -5.05298816e+00 | -9.53804859e+00 2.77979149e+01 -5.05298816e+00 14 -2.63855593e+01 -3.56839311e+01 1.36080491e+01 | -2.63855593e+01 -3.56839311e+01 1.36080491e+01 15 2.02519854e+01 4.51228314e+01 1.72344377e+01 | 2.02519854e+01 4.51228314e+01 1.72344377e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TFF (Configuration in file "config-Ti-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)) = 30.430280230376404 2^p V(r_1,...,r_N) = 30.43028023037639 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 4.30129195e+00 -1.96071485e+01 -1.55492677e+01 | 4.30129195e+00 -1.96071485e+01 -1.55492677e+01 1 -6.42488659e+00 1.56832899e+01 -1.94266363e+01 | -6.42488659e+00 1.56832899e+01 -1.94266363e+01 2 2.66905218e+00 -1.30236648e+01 1.55608725e+01 | 2.66905218e+00 -1.30236648e+01 1.55608725e+01 3 -5.45457551e-01 1.69475235e+01 1.94150315e+01 | -5.45457551e-01 1.69475235e+01 1.94150315e+01 4 4.30129195e+00 -1.96071485e+01 -1.55492677e+01 | 4.30129195e+00 -1.96071485e+01 -1.55492677e+01 5 -6.42488659e+00 1.56832899e+01 -1.94266363e+01 | -6.42488659e+00 1.56832899e+01 -1.94266363e+01 6 2.66905218e+00 -1.30236648e+01 1.55608725e+01 | 2.66905218e+00 -1.30236648e+01 1.55608725e+01 7 -5.45457551e-01 1.69475235e+01 1.94150315e+01 | -5.45457551e-01 1.69475235e+01 1.94150315e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FTT (Configuration in file "config-Ti-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)) = 107.42803422542292 2^p V(r_1,...,r_N) = 107.4280342254229 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 -2.43378734e+01 1.37966660e+01 2.27952797e+01 | -2.43378734e+01 1.37966660e+01 2.27952797e+01 1 2.39073641e+01 -5.39177682e+00 1.30580399e+01 | 2.39073641e+01 -5.39177682e+00 1.30580399e+01 2 3.43164099e+01 1.42081229e+01 -2.23323029e+01 | 3.43164099e+01 1.42081229e+01 -2.23323029e+01 3 -3.38859006e+01 -2.26130121e+01 -1.35210168e+01 | -3.38859006e+01 -2.26130121e+01 -1.35210168e+01 4 -2.43378734e+01 1.37966660e+01 2.27952797e+01 | -2.43378734e+01 1.37966660e+01 2.27952797e+01 5 2.39073641e+01 -5.39177682e+00 1.30580399e+01 | 2.39073641e+01 -5.39177682e+00 1.30580399e+01 6 3.43164099e+01 1.42081229e+01 -2.23323029e+01 | 3.43164099e+01 1.42081229e+01 -2.23323029e+01 7 -3.38859006e+01 -2.26130121e+01 -1.35210168e+01 | -3.38859006e+01 -2.26130121e+01 -1.35210168e+01 8 -2.43378734e+01 1.37966660e+01 2.27952797e+01 | -2.43378734e+01 1.37966660e+01 2.27952797e+01 9 2.39073641e+01 -5.39177682e+00 1.30580399e+01 | 2.39073641e+01 -5.39177682e+00 1.30580399e+01 10 3.43164099e+01 1.42081229e+01 -2.23323029e+01 | 3.43164099e+01 1.42081229e+01 -2.23323029e+01 11 -3.38859006e+01 -2.26130121e+01 -1.35210168e+01 | -3.38859006e+01 -2.26130121e+01 -1.35210168e+01 12 -2.43378734e+01 1.37966660e+01 2.27952797e+01 | -2.43378734e+01 1.37966660e+01 2.27952797e+01 13 2.39073641e+01 -5.39177682e+00 1.30580399e+01 | 2.39073641e+01 -5.39177682e+00 1.30580399e+01 14 3.43164099e+01 1.42081229e+01 -2.23323029e+01 | 3.43164099e+01 1.42081229e+01 -2.23323029e+01 15 -3.38859006e+01 -2.26130121e+01 -1.35210168e+01 | -3.38859006e+01 -2.26130121e+01 -1.35210168e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FTF (Configuration in file "config-Ti-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)) = 29.90338898383855 2^p V(r_1,...,r_N) = 29.90338898383855 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 -1.26698242e+01 2.90461274e+00 -2.20378514e+01 | -1.26698242e+01 2.90461274e+00 -2.20378514e+01 1 2.00615689e+01 -3.13646876e+00 -1.20708944e+01 | 2.00615689e+01 -3.13646876e+00 -1.20708944e+01 2 1.41446899e+01 3.73642927e+00 1.87610720e+01 | 1.41446899e+01 3.73642927e+00 1.87610720e+01 3 -2.15364346e+01 -3.50457325e+00 1.53476738e+01 | -2.15364346e+01 -3.50457325e+00 1.53476738e+01 4 -1.26698242e+01 2.90461274e+00 -2.20378514e+01 | -1.26698242e+01 2.90461274e+00 -2.20378514e+01 5 2.00615689e+01 -3.13646876e+00 -1.20708944e+01 | 2.00615689e+01 -3.13646876e+00 -1.20708944e+01 6 1.41446899e+01 3.73642927e+00 1.87610720e+01 | 1.41446899e+01 3.73642927e+00 1.87610720e+01 7 -2.15364346e+01 -3.50457325e+00 1.53476738e+01 | -2.15364346e+01 -3.50457325e+00 1.53476738e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FFT (Configuration in file "config-Ti-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)) = 40.24956027104473 2^p V(r_1,...,r_N) = 40.24956027104475 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 -1.58653536e+01 -2.37431642e+01 -9.70930382e+00 | -1.58653536e+01 -2.37431642e+01 -9.70930382e+00 1 1.28159030e+01 1.83573801e+01 -3.84182298e+00 | 1.28159030e+01 1.83573801e+01 -3.84182298e+00 2 2.72424196e+01 -1.65146294e+01 6.32512552e+00 | 2.72424196e+01 -1.65146294e+01 6.32512552e+00 3 -2.41929690e+01 2.19004135e+01 7.22600128e+00 | -2.41929690e+01 2.19004135e+01 7.22600128e+00 4 -1.58653536e+01 -2.37431642e+01 -9.70930382e+00 | -1.58653536e+01 -2.37431642e+01 -9.70930382e+00 5 1.28159030e+01 1.83573801e+01 -3.84182298e+00 | 1.28159030e+01 1.83573801e+01 -3.84182298e+00 6 2.72424196e+01 -1.65146294e+01 6.32512552e+00 | 2.72424196e+01 -1.65146294e+01 6.32512552e+00 7 -2.41929690e+01 2.19004135e+01 7.22600128e+00 | -2.41929690e+01 2.19004135e+01 7.22600128e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Ti, PBC = TTT (Configuration in file "config-NiTi-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 15.743922076745875 2^p V(r_1,...,r_N) = 15.743922076745896 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 -8.22948891e+00 -1.10792049e+01 -5.97733454e+00 | -8.22948891e+00 -1.10792049e+01 -5.97733454e+00 1 1.33115412e+01 3.97239756e+00 -6.95232146e+00 | 1.33115412e+01 3.97239756e+00 -6.95232146e+00 2 2.50671006e+00 2.72328616e+00 3.67686359e+00 | 2.50671006e+00 2.72328616e+00 3.67686359e+00 3 -7.58876234e+00 4.38352117e+00 9.25279241e+00 | -7.58876234e+00 4.38352117e+00 9.25279241e+00 4 -8.22948891e+00 -1.10792049e+01 -5.97733454e+00 | -8.22948891e+00 -1.10792049e+01 -5.97733454e+00 5 1.33115412e+01 3.97239756e+00 -6.95232146e+00 | 1.33115412e+01 3.97239756e+00 -6.95232146e+00 6 2.50671006e+00 2.72328616e+00 3.67686359e+00 | 2.50671006e+00 2.72328616e+00 3.67686359e+00 7 -7.58876234e+00 4.38352117e+00 9.25279241e+00 | -7.58876234e+00 4.38352117e+00 9.25279241e+00 8 -8.22948891e+00 -1.10792049e+01 -5.97733454e+00 | -8.22948891e+00 -1.10792049e+01 -5.97733454e+00 9 1.33115412e+01 3.97239756e+00 -6.95232146e+00 | 1.33115412e+01 3.97239756e+00 -6.95232146e+00 10 2.50671006e+00 2.72328616e+00 3.67686359e+00 | 2.50671006e+00 2.72328616e+00 3.67686359e+00 11 -7.58876234e+00 4.38352117e+00 9.25279241e+00 | -7.58876234e+00 4.38352117e+00 9.25279241e+00 12 -8.22948891e+00 -1.10792049e+01 -5.97733454e+00 | -8.22948891e+00 -1.10792049e+01 -5.97733454e+00 13 1.33115412e+01 3.97239756e+00 -6.95232146e+00 | 1.33115412e+01 3.97239756e+00 -6.95232146e+00 14 2.50671006e+00 2.72328616e+00 3.67686359e+00 | 2.50671006e+00 2.72328616e+00 3.67686359e+00 15 -7.58876234e+00 4.38352117e+00 9.25279241e+00 | -7.58876234e+00 4.38352117e+00 9.25279241e+00 16 -8.22948891e+00 -1.10792049e+01 -5.97733454e+00 | -8.22948891e+00 -1.10792049e+01 -5.97733454e+00 17 1.33115412e+01 3.97239756e+00 -6.95232146e+00 | 1.33115412e+01 3.97239756e+00 -6.95232146e+00 18 2.50671006e+00 2.72328616e+00 3.67686359e+00 | 2.50671006e+00 2.72328616e+00 3.67686359e+00 19 -7.58876234e+00 4.38352117e+00 9.25279241e+00 | -7.58876234e+00 4.38352117e+00 9.25279241e+00 20 -8.22948891e+00 -1.10792049e+01 -5.97733454e+00 | -8.22948891e+00 -1.10792049e+01 -5.97733454e+00 21 1.33115412e+01 3.97239756e+00 -6.95232146e+00 | 1.33115412e+01 3.97239756e+00 -6.95232146e+00 22 2.50671006e+00 2.72328616e+00 3.67686359e+00 | 2.50671006e+00 2.72328616e+00 3.67686359e+00 23 -7.58876234e+00 4.38352117e+00 9.25279241e+00 | -7.58876234e+00 4.38352117e+00 9.25279241e+00 24 -8.22948891e+00 -1.10792049e+01 -5.97733454e+00 | -8.22948891e+00 -1.10792049e+01 -5.97733454e+00 25 1.33115412e+01 3.97239756e+00 -6.95232146e+00 | 1.33115412e+01 3.97239756e+00 -6.95232146e+00 26 2.50671006e+00 2.72328616e+00 3.67686359e+00 | 2.50671006e+00 2.72328616e+00 3.67686359e+00 27 -7.58876234e+00 4.38352117e+00 9.25279241e+00 | -7.58876234e+00 4.38352117e+00 9.25279241e+00 28 -8.22948891e+00 -1.10792049e+01 -5.97733454e+00 | -8.22948891e+00 -1.10792049e+01 -5.97733454e+00 29 1.33115412e+01 3.97239756e+00 -6.95232146e+00 | 1.33115412e+01 3.97239756e+00 -6.95232146e+00 30 2.50671006e+00 2.72328616e+00 3.67686359e+00 | 2.50671006e+00 2.72328616e+00 3.67686359e+00 31 -7.58876234e+00 4.38352117e+00 9.25279241e+00 | -7.58876234e+00 4.38352117e+00 9.25279241e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Ti, PBC = TTF (Configuration in file "config-NiTi-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)) = 14.355658367642087 2^p V(r_1,...,r_N) = 14.3556583676421 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 1.24260430e+01 9.65926632e+00 -1.14901908e+01 | 1.24260430e+01 9.65926632e+00 -1.14901908e+01 1 -2.00589883e+01 -8.93973260e+00 -1.49287002e+01 | -2.00589883e+01 -8.93973260e+00 -1.49287002e+01 2 -6.97638996e+00 2.10319316e+00 1.20921687e+01 | -6.97638996e+00 2.10319316e+00 1.20921687e+01 3 1.46093352e+01 -2.82272688e+00 1.43267223e+01 | 1.46093352e+01 -2.82272688e+00 1.43267223e+01 4 1.24260430e+01 9.65926632e+00 -1.14901908e+01 | 1.24260430e+01 9.65926632e+00 -1.14901908e+01 5 -2.00589883e+01 -8.93973260e+00 -1.49287002e+01 | -2.00589883e+01 -8.93973260e+00 -1.49287002e+01 6 -6.97638996e+00 2.10319316e+00 1.20921687e+01 | -6.97638996e+00 2.10319316e+00 1.20921687e+01 7 1.46093352e+01 -2.82272688e+00 1.43267223e+01 | 1.46093352e+01 -2.82272688e+00 1.43267223e+01 8 1.24260430e+01 9.65926632e+00 -1.14901908e+01 | 1.24260430e+01 9.65926632e+00 -1.14901908e+01 9 -2.00589883e+01 -8.93973260e+00 -1.49287002e+01 | -2.00589883e+01 -8.93973260e+00 -1.49287002e+01 10 -6.97638996e+00 2.10319316e+00 1.20921687e+01 | -6.97638996e+00 2.10319316e+00 1.20921687e+01 11 1.46093352e+01 -2.82272688e+00 1.43267223e+01 | 1.46093352e+01 -2.82272688e+00 1.43267223e+01 12 1.24260430e+01 9.65926632e+00 -1.14901908e+01 | 1.24260430e+01 9.65926632e+00 -1.14901908e+01 13 -2.00589883e+01 -8.93973260e+00 -1.49287002e+01 | -2.00589883e+01 -8.93973260e+00 -1.49287002e+01 14 -6.97638996e+00 2.10319316e+00 1.20921687e+01 | -6.97638996e+00 2.10319316e+00 1.20921687e+01 15 1.46093352e+01 -2.82272688e+00 1.43267223e+01 | 1.46093352e+01 -2.82272688e+00 1.43267223e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Ti, PBC = TFT (Configuration in file "config-NiTi-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)) = -4.859217570783001 2^p V(r_1,...,r_N) = -4.859217570783009 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 -9.57345506e+00 -1.80179864e+01 -4.61266906e+00 | -9.57345506e+00 -1.80179864e+01 -4.61266906e+00 1 -6.57449748e+00 1.74941334e+01 7.65286255e+00 | -6.57449748e+00 1.74941334e+01 7.65286255e+00 2 6.80312392e+00 -7.87916444e+00 3.09554217e+00 | 6.80312392e+00 -7.87916444e+00 3.09554217e+00 3 9.34482862e+00 8.40301744e+00 -6.13573566e+00 | 9.34482862e+00 8.40301744e+00 -6.13573566e+00 4 -9.57345506e+00 -1.80179864e+01 -4.61266906e+00 | -9.57345506e+00 -1.80179864e+01 -4.61266906e+00 5 -6.57449748e+00 1.74941334e+01 7.65286255e+00 | -6.57449748e+00 1.74941334e+01 7.65286255e+00 6 6.80312392e+00 -7.87916444e+00 3.09554217e+00 | 6.80312392e+00 -7.87916444e+00 3.09554217e+00 7 9.34482862e+00 8.40301744e+00 -6.13573566e+00 | 9.34482862e+00 8.40301744e+00 -6.13573566e+00 8 -9.57345506e+00 -1.80179864e+01 -4.61266906e+00 | -9.57345506e+00 -1.80179864e+01 -4.61266906e+00 9 -6.57449748e+00 1.74941334e+01 7.65286255e+00 | -6.57449748e+00 1.74941334e+01 7.65286255e+00 10 6.80312392e+00 -7.87916444e+00 3.09554217e+00 | 6.80312392e+00 -7.87916444e+00 3.09554217e+00 11 9.34482862e+00 8.40301744e+00 -6.13573566e+00 | 9.34482862e+00 8.40301744e+00 -6.13573566e+00 12 -9.57345506e+00 -1.80179864e+01 -4.61266906e+00 | -9.57345506e+00 -1.80179864e+01 -4.61266906e+00 13 -6.57449748e+00 1.74941334e+01 7.65286255e+00 | -6.57449748e+00 1.74941334e+01 7.65286255e+00 14 6.80312392e+00 -7.87916444e+00 3.09554217e+00 | 6.80312392e+00 -7.87916444e+00 3.09554217e+00 15 9.34482862e+00 8.40301744e+00 -6.13573566e+00 | 9.34482862e+00 8.40301744e+00 -6.13573566e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Ti, PBC = TFF (Configuration in file "config-NiTi-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)) = 8.867380975379445 2^p V(r_1,...,r_N) = 8.867380975379458 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 6.50136400e+00 -1.10254913e+01 -1.68598273e+01 | 6.50136400e+00 -1.10254913e+01 -1.68598273e+01 1 -7.28111230e+00 1.37710646e+01 -1.11243548e+01 | -7.28111230e+00 1.37710646e+01 -1.11243548e+01 2 -7.13969107e+00 -1.41740791e+01 1.69004599e+01 | -7.13969107e+00 -1.41740791e+01 1.69004599e+01 3 7.91943938e+00 1.14285057e+01 1.10837222e+01 | 7.91943938e+00 1.14285057e+01 1.10837222e+01 4 6.50136400e+00 -1.10254913e+01 -1.68598273e+01 | 6.50136400e+00 -1.10254913e+01 -1.68598273e+01 5 -7.28111230e+00 1.37710646e+01 -1.11243548e+01 | -7.28111230e+00 1.37710646e+01 -1.11243548e+01 6 -7.13969107e+00 -1.41740791e+01 1.69004599e+01 | -7.13969107e+00 -1.41740791e+01 1.69004599e+01 7 7.91943938e+00 1.14285057e+01 1.10837222e+01 | 7.91943938e+00 1.14285057e+01 1.10837222e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Ti, PBC = FTT (Configuration in file "config-NiTi-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)) = 24.335396943268414 2^p V(r_1,...,r_N) = 24.33539694326838 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 -1.42933058e+01 -9.10919749e+00 5.55976429e+00 | -1.42933058e+01 -9.10919749e+00 5.55976429e+00 1 1.63922728e+01 1.37132556e+01 1.42914782e+01 | 1.63922728e+01 1.37132556e+01 1.42914782e+01 2 1.45298749e+01 -1.05110502e+01 -1.41811652e+01 | 1.45298749e+01 -1.05110502e+01 -1.41811652e+01 3 -1.66288419e+01 5.90699209e+00 -5.67007725e+00 | -1.66288419e+01 5.90699209e+00 -5.67007725e+00 4 -1.42933058e+01 -9.10919749e+00 5.55976429e+00 | -1.42933058e+01 -9.10919749e+00 5.55976429e+00 5 1.63922728e+01 1.37132556e+01 1.42914782e+01 | 1.63922728e+01 1.37132556e+01 1.42914782e+01 6 1.45298749e+01 -1.05110502e+01 -1.41811652e+01 | 1.45298749e+01 -1.05110502e+01 -1.41811652e+01 7 -1.66288419e+01 5.90699209e+00 -5.67007725e+00 | -1.66288419e+01 5.90699209e+00 -5.67007725e+00 8 -1.42933058e+01 -9.10919749e+00 5.55976429e+00 | -1.42933058e+01 -9.10919749e+00 5.55976429e+00 9 1.63922728e+01 1.37132556e+01 1.42914782e+01 | 1.63922728e+01 1.37132556e+01 1.42914782e+01 10 1.45298749e+01 -1.05110502e+01 -1.41811652e+01 | 1.45298749e+01 -1.05110502e+01 -1.41811652e+01 11 -1.66288419e+01 5.90699209e+00 -5.67007725e+00 | -1.66288419e+01 5.90699209e+00 -5.67007725e+00 12 -1.42933058e+01 -9.10919749e+00 5.55976429e+00 | -1.42933058e+01 -9.10919749e+00 5.55976429e+00 13 1.63922728e+01 1.37132556e+01 1.42914782e+01 | 1.63922728e+01 1.37132556e+01 1.42914782e+01 14 1.45298749e+01 -1.05110502e+01 -1.41811652e+01 | 1.45298749e+01 -1.05110502e+01 -1.41811652e+01 15 -1.66288419e+01 5.90699209e+00 -5.67007725e+00 | -1.66288419e+01 5.90699209e+00 -5.67007725e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Ti, PBC = FTF (Configuration in file "config-NiTi-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)) = 27.365970788105447 2^p V(r_1,...,r_N) = 27.36597078810545 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 -3.68984320e+01 -3.70120757e+00 -3.22561102e+01 | -3.68984320e+01 -3.70120757e+00 -3.22561102e+01 1 1.66459681e+01 1.08947681e+01 -1.49276425e+01 | 1.66459681e+01 1.08947681e+01 -1.49276425e+01 2 3.31787057e+01 -1.11836948e+00 3.31118311e+01 | 3.31787057e+01 -1.11836948e+00 3.31118311e+01 3 -1.29262419e+01 -6.07519109e+00 1.40719217e+01 | -1.29262419e+01 -6.07519109e+00 1.40719217e+01 4 -3.68984320e+01 -3.70120757e+00 -3.22561102e+01 | -3.68984320e+01 -3.70120757e+00 -3.22561102e+01 5 1.66459681e+01 1.08947681e+01 -1.49276425e+01 | 1.66459681e+01 1.08947681e+01 -1.49276425e+01 6 3.31787057e+01 -1.11836948e+00 3.31118311e+01 | 3.31787057e+01 -1.11836948e+00 3.31118311e+01 7 -1.29262419e+01 -6.07519109e+00 1.40719217e+01 | -1.29262419e+01 -6.07519109e+00 1.40719217e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Ti, PBC = FFT (Configuration in file "config-NiTi-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)) = 1.7194724669015167 2^p V(r_1,...,r_N) = 1.7194724669015138 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 -1.21674674e+01 -1.35461676e+01 -3.09082483e+00 | -1.21674674e+01 -1.35461676e+01 -3.09082483e+00 1 1.44361769e+01 1.36830510e+01 -2.87146040e+00 | 1.44361769e+01 1.36830510e+01 -2.87146040e+00 2 9.10533765e+00 -7.51105346e+00 1.93514311e+00 | 9.10533765e+00 -7.51105346e+00 1.93514311e+00 3 -1.13740472e+01 7.37417013e+00 4.02714212e+00 | -1.13740472e+01 7.37417013e+00 4.02714212e+00 4 -1.21674674e+01 -1.35461676e+01 -3.09082483e+00 | -1.21674674e+01 -1.35461676e+01 -3.09082483e+00 5 1.44361769e+01 1.36830510e+01 -2.87146040e+00 | 1.44361769e+01 1.36830510e+01 -2.87146040e+00 6 9.10533765e+00 -7.51105346e+00 1.93514311e+00 | 9.10533765e+00 -7.51105346e+00 1.93514311e+00 7 -1.13740472e+01 7.37417013e+00 4.02714212e+00 | -1.13740472e+01 7.37417013e+00 4.02714212e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.