!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_MaiselKoZhang_2017_VNiTi__MO_744610363128_000 Supported species : Ni Ti V 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)) = -13.707717696594564 2^p V(r_1,...,r_N) = -13.707717696594496 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)) = -16.08345551348736 2^p V(r_1,...,r_N) = -16.083455513487362 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)) = 8.39309335445395 2^p V(r_1,...,r_N) = 8.393093354453903 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)) = -1.160873268451177 2^p V(r_1,...,r_N) = -1.1608732684511738 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)) = 3.4842207018584137 2^p V(r_1,...,r_N) = 3.484220701858397 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)) = 3.4336463834742204 2^p V(r_1,...,r_N) = 3.4336463834742164 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)) = 20.577246854181364 2^p V(r_1,...,r_N) = 20.577246854181375 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)) = 199.6151306814906 2^p V(r_1,...,r_N) = 199.6151306814914 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)) = 85.6985518222477 2^p V(r_1,...,r_N) = 85.69855182224764 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)) = 149.5880833445368 2^p V(r_1,...,r_N) = 149.5880833445367 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)) = 30.430280229303197 2^p V(r_1,...,r_N) = 30.43028022930317 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 -6.42488658e+00 1.56832899e+01 -1.94266363e+01 | -6.42488658e+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 -6.42488658e+00 1.56832899e+01 -1.94266363e+01 | -6.42488658e+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)) = 107.42803422154832 2^p V(r_1,...,r_N) = 107.42803422154826 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)) = 29.903388982790815 2^p V(r_1,...,r_N) = 29.903388982790815 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)) = 40.249560269748045 2^p V(r_1,...,r_N) = 40.249560269748066 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 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = TTT (Configuration in file "config-V-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)) = 22.65237006413209 2^p V(r_1,...,r_N) = 22.65237006413176 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 1.33127785e+00 5.77186063e-01 3.25706151e-02 | 1.33127785e+00 5.77186063e-01 3.25706151e-02 1 -7.21712707e+00 -2.89301255e+00 -5.68399320e+00 | -7.21712707e+00 -2.89301255e+00 -5.68399320e+00 2 -3.16361598e+00 4.06349567e+00 -4.84500465e-01 | -3.16361598e+00 4.06349567e+00 -4.84500465e-01 3 9.04946521e+00 -1.74766918e+00 6.13592305e+00 | 9.04946521e+00 -1.74766918e+00 6.13592305e+00 4 1.33127785e+00 5.77186063e-01 3.25706151e-02 | 1.33127785e+00 5.77186063e-01 3.25706151e-02 5 -7.21712707e+00 -2.89301255e+00 -5.68399320e+00 | -7.21712707e+00 -2.89301255e+00 -5.68399320e+00 6 -3.16361598e+00 4.06349567e+00 -4.84500465e-01 | -3.16361598e+00 4.06349567e+00 -4.84500465e-01 7 9.04946521e+00 -1.74766918e+00 6.13592305e+00 | 9.04946521e+00 -1.74766918e+00 6.13592305e+00 8 1.33127785e+00 5.77186063e-01 3.25706151e-02 | 1.33127785e+00 5.77186063e-01 3.25706151e-02 9 -7.21712707e+00 -2.89301255e+00 -5.68399320e+00 | -7.21712707e+00 -2.89301255e+00 -5.68399320e+00 10 -3.16361598e+00 4.06349567e+00 -4.84500465e-01 | -3.16361598e+00 4.06349567e+00 -4.84500465e-01 11 9.04946521e+00 -1.74766918e+00 6.13592305e+00 | 9.04946521e+00 -1.74766918e+00 6.13592305e+00 12 1.33127785e+00 5.77186063e-01 3.25706151e-02 | 1.33127785e+00 5.77186063e-01 3.25706151e-02 13 -7.21712707e+00 -2.89301255e+00 -5.68399320e+00 | -7.21712707e+00 -2.89301255e+00 -5.68399320e+00 14 -3.16361598e+00 4.06349567e+00 -4.84500465e-01 | -3.16361598e+00 4.06349567e+00 -4.84500465e-01 15 9.04946521e+00 -1.74766918e+00 6.13592305e+00 | 9.04946521e+00 -1.74766918e+00 6.13592305e+00 16 1.33127785e+00 5.77186063e-01 3.25706151e-02 | 1.33127785e+00 5.77186063e-01 3.25706151e-02 17 -7.21712707e+00 -2.89301255e+00 -5.68399320e+00 | -7.21712707e+00 -2.89301255e+00 -5.68399320e+00 18 -3.16361598e+00 4.06349567e+00 -4.84500465e-01 | -3.16361598e+00 4.06349567e+00 -4.84500465e-01 19 9.04946521e+00 -1.74766918e+00 6.13592305e+00 | 9.04946521e+00 -1.74766918e+00 6.13592305e+00 20 1.33127785e+00 5.77186063e-01 3.25706151e-02 | 1.33127785e+00 5.77186063e-01 3.25706151e-02 21 -7.21712707e+00 -2.89301255e+00 -5.68399320e+00 | -7.21712707e+00 -2.89301255e+00 -5.68399320e+00 22 -3.16361598e+00 4.06349567e+00 -4.84500465e-01 | -3.16361598e+00 4.06349567e+00 -4.84500465e-01 23 9.04946521e+00 -1.74766918e+00 6.13592305e+00 | 9.04946521e+00 -1.74766918e+00 6.13592305e+00 24 1.33127785e+00 5.77186063e-01 3.25706151e-02 | 1.33127785e+00 5.77186063e-01 3.25706151e-02 25 -7.21712707e+00 -2.89301255e+00 -5.68399320e+00 | -7.21712707e+00 -2.89301255e+00 -5.68399320e+00 26 -3.16361598e+00 4.06349567e+00 -4.84500465e-01 | -3.16361598e+00 4.06349567e+00 -4.84500465e-01 27 9.04946521e+00 -1.74766918e+00 6.13592305e+00 | 9.04946521e+00 -1.74766918e+00 6.13592305e+00 28 1.33127785e+00 5.77186063e-01 3.25706151e-02 | 1.33127785e+00 5.77186063e-01 3.25706151e-02 29 -7.21712707e+00 -2.89301255e+00 -5.68399320e+00 | -7.21712707e+00 -2.89301255e+00 -5.68399320e+00 30 -3.16361598e+00 4.06349567e+00 -4.84500465e-01 | -3.16361598e+00 4.06349567e+00 -4.84500465e-01 31 9.04946521e+00 -1.74766918e+00 6.13592305e+00 | 9.04946521e+00 -1.74766918e+00 6.13592305e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = TTF (Configuration in file "config-V-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -7.580539721623235 2^p V(r_1,...,r_N) = -7.580539721623259 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 -6.92375539e+00 1.80743747e+00 -1.21196046e+01 | -6.92375539e+00 1.80743747e+00 -1.21196046e+01 1 4.98522821e+00 -3.68814450e+00 -1.33577149e+01 | 4.98522821e+00 -3.68814450e+00 -1.33577149e+01 2 6.95176484e+00 3.86622436e+00 1.20998515e+01 | 6.95176484e+00 3.86622436e+00 1.20998515e+01 3 -5.01323766e+00 -1.98551733e+00 1.33774681e+01 | -5.01323766e+00 -1.98551733e+00 1.33774681e+01 4 -6.92375539e+00 1.80743747e+00 -1.21196046e+01 | -6.92375539e+00 1.80743747e+00 -1.21196046e+01 5 4.98522821e+00 -3.68814450e+00 -1.33577149e+01 | 4.98522821e+00 -3.68814450e+00 -1.33577149e+01 6 6.95176484e+00 3.86622436e+00 1.20998515e+01 | 6.95176484e+00 3.86622436e+00 1.20998515e+01 7 -5.01323766e+00 -1.98551733e+00 1.33774681e+01 | -5.01323766e+00 -1.98551733e+00 1.33774681e+01 8 -6.92375539e+00 1.80743747e+00 -1.21196046e+01 | -6.92375539e+00 1.80743747e+00 -1.21196046e+01 9 4.98522821e+00 -3.68814450e+00 -1.33577149e+01 | 4.98522821e+00 -3.68814450e+00 -1.33577149e+01 10 6.95176484e+00 3.86622436e+00 1.20998515e+01 | 6.95176484e+00 3.86622436e+00 1.20998515e+01 11 -5.01323766e+00 -1.98551733e+00 1.33774681e+01 | -5.01323766e+00 -1.98551733e+00 1.33774681e+01 12 -6.92375539e+00 1.80743747e+00 -1.21196046e+01 | -6.92375539e+00 1.80743747e+00 -1.21196046e+01 13 4.98522821e+00 -3.68814450e+00 -1.33577149e+01 | 4.98522821e+00 -3.68814450e+00 -1.33577149e+01 14 6.95176484e+00 3.86622436e+00 1.20998515e+01 | 6.95176484e+00 3.86622436e+00 1.20998515e+01 15 -5.01323766e+00 -1.98551733e+00 1.33774681e+01 | -5.01323766e+00 -1.98551733e+00 1.33774681e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = TFT (Configuration in file "config-V-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)) = -10.953963605861128 2^p V(r_1,...,r_N) = -10.95396360586112 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 7.44698119e+00 -1.12306050e+01 -5.72418772e+00 | 7.44698119e+00 -1.12306050e+01 -5.72418772e+00 1 -7.30334236e+00 1.20503135e+01 -4.21480872e+00 | -7.30334236e+00 1.20503135e+01 -4.21480872e+00 2 -6.30130950e+00 -1.26173808e+01 5.63287540e+00 | -6.30130950e+00 -1.26173808e+01 5.63287540e+00 3 6.15767068e+00 1.17976724e+01 4.30612104e+00 | 6.15767068e+00 1.17976724e+01 4.30612104e+00 4 7.44698119e+00 -1.12306050e+01 -5.72418772e+00 | 7.44698119e+00 -1.12306050e+01 -5.72418772e+00 5 -7.30334236e+00 1.20503135e+01 -4.21480872e+00 | -7.30334236e+00 1.20503135e+01 -4.21480872e+00 6 -6.30130950e+00 -1.26173808e+01 5.63287540e+00 | -6.30130950e+00 -1.26173808e+01 5.63287540e+00 7 6.15767068e+00 1.17976724e+01 4.30612104e+00 | 6.15767068e+00 1.17976724e+01 4.30612104e+00 8 7.44698119e+00 -1.12306050e+01 -5.72418772e+00 | 7.44698119e+00 -1.12306050e+01 -5.72418772e+00 9 -7.30334236e+00 1.20503135e+01 -4.21480872e+00 | -7.30334236e+00 1.20503135e+01 -4.21480872e+00 10 -6.30130950e+00 -1.26173808e+01 5.63287540e+00 | -6.30130950e+00 -1.26173808e+01 5.63287540e+00 11 6.15767068e+00 1.17976724e+01 4.30612104e+00 | 6.15767068e+00 1.17976724e+01 4.30612104e+00 12 7.44698119e+00 -1.12306050e+01 -5.72418772e+00 | 7.44698119e+00 -1.12306050e+01 -5.72418772e+00 13 -7.30334236e+00 1.20503135e+01 -4.21480872e+00 | -7.30334236e+00 1.20503135e+01 -4.21480872e+00 14 -6.30130950e+00 -1.26173808e+01 5.63287540e+00 | -6.30130950e+00 -1.26173808e+01 5.63287540e+00 15 6.15767068e+00 1.17976724e+01 4.30612104e+00 | 6.15767068e+00 1.17976724e+01 4.30612104e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = TFF (Configuration in file "config-V-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)) = -12.925667019840763 2^p V(r_1,...,r_N) = -12.925667019840763 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 -2.17460024e+00 -6.78587927e+00 -7.87852295e+00 | -2.17460024e+00 -6.78587927e+00 -7.87852295e+00 1 1.42791783e+00 8.78775174e+00 -7.56490585e+00 | 1.42791783e+00 8.78775174e+00 -7.56490585e+00 2 2.82920654e+00 -8.89292982e+00 8.37440764e+00 | 2.82920654e+00 -8.89292982e+00 8.37440764e+00 3 -2.08252413e+00 6.89105735e+00 7.06902115e+00 | -2.08252413e+00 6.89105735e+00 7.06902115e+00 4 -2.17460024e+00 -6.78587927e+00 -7.87852295e+00 | -2.17460024e+00 -6.78587927e+00 -7.87852295e+00 5 1.42791783e+00 8.78775174e+00 -7.56490585e+00 | 1.42791783e+00 8.78775174e+00 -7.56490585e+00 6 2.82920654e+00 -8.89292982e+00 8.37440764e+00 | 2.82920654e+00 -8.89292982e+00 8.37440764e+00 7 -2.08252413e+00 6.89105735e+00 7.06902115e+00 | -2.08252413e+00 6.89105735e+00 7.06902115e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = FTT (Configuration in file "config-V-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)) = 4.262498405980175 2^p V(r_1,...,r_N) = 4.262498405980203 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 -1.66166049e+01 -9.11047824e+00 -7.09188243e+00 | -1.66166049e+01 -9.11047824e+00 -7.09188243e+00 1 1.41978798e+01 7.69657687e+00 -6.13103684e+00 | 1.41978798e+01 7.69657687e+00 -6.13103684e+00 2 1.55252656e+01 -6.65257984e+00 6.11220170e+00 | 1.55252656e+01 -6.65257984e+00 6.11220170e+00 3 -1.31065405e+01 8.06648121e+00 7.11071756e+00 | -1.31065405e+01 8.06648121e+00 7.11071756e+00 4 -1.66166049e+01 -9.11047824e+00 -7.09188243e+00 | -1.66166049e+01 -9.11047824e+00 -7.09188243e+00 5 1.41978798e+01 7.69657687e+00 -6.13103684e+00 | 1.41978798e+01 7.69657687e+00 -6.13103684e+00 6 1.55252656e+01 -6.65257984e+00 6.11220170e+00 | 1.55252656e+01 -6.65257984e+00 6.11220170e+00 7 -1.31065405e+01 8.06648121e+00 7.11071756e+00 | -1.31065405e+01 8.06648121e+00 7.11071756e+00 8 -1.66166049e+01 -9.11047824e+00 -7.09188243e+00 | -1.66166049e+01 -9.11047824e+00 -7.09188243e+00 9 1.41978798e+01 7.69657687e+00 -6.13103684e+00 | 1.41978798e+01 7.69657687e+00 -6.13103684e+00 10 1.55252656e+01 -6.65257984e+00 6.11220170e+00 | 1.55252656e+01 -6.65257984e+00 6.11220170e+00 11 -1.31065405e+01 8.06648121e+00 7.11071756e+00 | -1.31065405e+01 8.06648121e+00 7.11071756e+00 12 -1.66166049e+01 -9.11047824e+00 -7.09188243e+00 | -1.66166049e+01 -9.11047824e+00 -7.09188243e+00 13 1.41978798e+01 7.69657687e+00 -6.13103684e+00 | 1.41978798e+01 7.69657687e+00 -6.13103684e+00 14 1.55252656e+01 -6.65257984e+00 6.11220170e+00 | 1.55252656e+01 -6.65257984e+00 6.11220170e+00 15 -1.31065405e+01 8.06648121e+00 7.11071756e+00 | -1.31065405e+01 8.06648121e+00 7.11071756e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = FTF (Configuration in file "config-V-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)) = -19.273451523670836 2^p V(r_1,...,r_N) = -19.273451523670836 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 -4.81043250e+00 2.10013718e+00 -6.18957929e+00 | -4.81043250e+00 2.10013718e+00 -6.18957929e+00 1 6.27203865e+00 -2.11986676e-01 -5.38345777e+00 | 6.27203865e+00 -2.11986676e-01 -5.38345777e+00 2 4.97360697e+00 -1.64840890e+00 5.54827967e+00 | 4.97360697e+00 -1.64840890e+00 5.54827967e+00 3 -6.43521312e+00 -2.39741610e-01 6.02475739e+00 | -6.43521312e+00 -2.39741610e-01 6.02475739e+00 4 -4.81043250e+00 2.10013718e+00 -6.18957929e+00 | -4.81043250e+00 2.10013718e+00 -6.18957929e+00 5 6.27203865e+00 -2.11986676e-01 -5.38345777e+00 | 6.27203865e+00 -2.11986676e-01 -5.38345777e+00 6 4.97360697e+00 -1.64840890e+00 5.54827967e+00 | 4.97360697e+00 -1.64840890e+00 5.54827967e+00 7 -6.43521312e+00 -2.39741610e-01 6.02475739e+00 | -6.43521312e+00 -2.39741610e-01 6.02475739e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = FFT (Configuration in file "config-V-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)) = -11.905242503813447 2^p V(r_1,...,r_N) = -11.905242503813446 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 -9.61520543e+00 -5.78739230e+00 -4.35751429e+00 | -9.61520543e+00 -5.78739230e+00 -4.35751429e+00 1 9.22682122e+00 6.96654912e+00 -3.75187996e+00 | 9.22682122e+00 6.96654912e+00 -3.75187996e+00 2 6.65102808e+00 -9.14999598e+00 5.91409498e+00 | 6.65102808e+00 -9.14999598e+00 5.91409498e+00 3 -6.26264387e+00 7.97083916e+00 2.19529927e+00 | -6.26264387e+00 7.97083916e+00 2.19529927e+00 4 -9.61520543e+00 -5.78739230e+00 -4.35751429e+00 | -9.61520543e+00 -5.78739230e+00 -4.35751429e+00 5 9.22682122e+00 6.96654912e+00 -3.75187996e+00 | 9.22682122e+00 6.96654912e+00 -3.75187996e+00 6 6.65102808e+00 -9.14999598e+00 5.91409498e+00 | 6.65102808e+00 -9.14999598e+00 5.91409498e+00 7 -6.26264387e+00 7.97083916e+00 2.19529927e+00 | -6.26264387e+00 7.97083916e+00 2.19529927e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Ti V, PBC = TTT (Configuration in file "config-NiTiV-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 91.89172402640223 2^p V(r_1,...,r_N) = 91.89172402640227 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 2.07278261e+01 -5.26110623e+00 1.61178273e+01 | 2.07278261e+01 -5.26110623e+00 1.61178273e+01 1 -1.17609167e+01 -1.35919454e+00 5.59506712e+00 | -1.17609167e+01 -1.35919454e+00 5.59506712e+00 2 -2.25910756e+01 -8.73448582e+00 -1.22826937e+01 | -2.25910756e+01 -8.73448582e+00 -1.22826937e+01 3 1.36241661e+01 1.53547866e+01 -9.43020072e+00 | 1.36241661e+01 1.53547866e+01 -9.43020072e+00 4 2.07278261e+01 -5.26110623e+00 1.61178273e+01 | 2.07278261e+01 -5.26110623e+00 1.61178273e+01 5 -1.17609167e+01 -1.35919454e+00 5.59506712e+00 | -1.17609167e+01 -1.35919454e+00 5.59506712e+00 6 -2.25910756e+01 -8.73448582e+00 -1.22826937e+01 | -2.25910756e+01 -8.73448582e+00 -1.22826937e+01 7 1.36241661e+01 1.53547866e+01 -9.43020072e+00 | 1.36241661e+01 1.53547866e+01 -9.43020072e+00 8 2.07278261e+01 -5.26110623e+00 1.61178273e+01 | 2.07278261e+01 -5.26110623e+00 1.61178273e+01 9 -1.17609167e+01 -1.35919454e+00 5.59506712e+00 | -1.17609167e+01 -1.35919454e+00 5.59506712e+00 10 -2.25910756e+01 -8.73448582e+00 -1.22826937e+01 | -2.25910756e+01 -8.73448582e+00 -1.22826937e+01 11 1.36241661e+01 1.53547866e+01 -9.43020072e+00 | 1.36241661e+01 1.53547866e+01 -9.43020072e+00 12 2.07278261e+01 -5.26110623e+00 1.61178273e+01 | 2.07278261e+01 -5.26110623e+00 1.61178273e+01 13 -1.17609167e+01 -1.35919454e+00 5.59506712e+00 | -1.17609167e+01 -1.35919454e+00 5.59506712e+00 14 -2.25910756e+01 -8.73448582e+00 -1.22826937e+01 | -2.25910756e+01 -8.73448582e+00 -1.22826937e+01 15 1.36241661e+01 1.53547866e+01 -9.43020072e+00 | 1.36241661e+01 1.53547866e+01 -9.43020072e+00 16 2.07278261e+01 -5.26110623e+00 1.61178273e+01 | 2.07278261e+01 -5.26110623e+00 1.61178273e+01 17 -1.17609167e+01 -1.35919454e+00 5.59506712e+00 | -1.17609167e+01 -1.35919454e+00 5.59506712e+00 18 -2.25910756e+01 -8.73448582e+00 -1.22826937e+01 | -2.25910756e+01 -8.73448582e+00 -1.22826937e+01 19 1.36241661e+01 1.53547866e+01 -9.43020072e+00 | 1.36241661e+01 1.53547866e+01 -9.43020072e+00 20 2.07278261e+01 -5.26110623e+00 1.61178273e+01 | 2.07278261e+01 -5.26110623e+00 1.61178273e+01 21 -1.17609167e+01 -1.35919454e+00 5.59506712e+00 | -1.17609167e+01 -1.35919454e+00 5.59506712e+00 22 -2.25910756e+01 -8.73448582e+00 -1.22826937e+01 | -2.25910756e+01 -8.73448582e+00 -1.22826937e+01 23 1.36241661e+01 1.53547866e+01 -9.43020072e+00 | 1.36241661e+01 1.53547866e+01 -9.43020072e+00 24 2.07278261e+01 -5.26110623e+00 1.61178273e+01 | 2.07278261e+01 -5.26110623e+00 1.61178273e+01 25 -1.17609167e+01 -1.35919454e+00 5.59506712e+00 | -1.17609167e+01 -1.35919454e+00 5.59506712e+00 26 -2.25910756e+01 -8.73448582e+00 -1.22826937e+01 | -2.25910756e+01 -8.73448582e+00 -1.22826937e+01 27 1.36241661e+01 1.53547866e+01 -9.43020072e+00 | 1.36241661e+01 1.53547866e+01 -9.43020072e+00 28 2.07278261e+01 -5.26110623e+00 1.61178273e+01 | 2.07278261e+01 -5.26110623e+00 1.61178273e+01 29 -1.17609167e+01 -1.35919454e+00 5.59506712e+00 | -1.17609167e+01 -1.35919454e+00 5.59506712e+00 30 -2.25910756e+01 -8.73448582e+00 -1.22826937e+01 | -2.25910756e+01 -8.73448582e+00 -1.22826937e+01 31 1.36241661e+01 1.53547866e+01 -9.43020072e+00 | 1.36241661e+01 1.53547866e+01 -9.43020072e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Ti V, PBC = TTF (Configuration in file "config-NiTiV-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)) = 29.11161136637638 2^p V(r_1,...,r_N) = 29.111611366376383 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 -2.31278387e+01 -1.24066333e+01 -2.39077948e+01 | -2.31278387e+01 -1.24066333e+01 -2.39077948e+01 1 1.65909461e+01 1.19759312e+01 -1.05843271e+01 | 1.65909461e+01 1.19759312e+01 -1.05843271e+01 2 1.29084107e+01 -6.56996588e+00 2.02174855e+01 | 1.29084107e+01 -6.56996588e+00 2.02174855e+01 3 -6.37151815e+00 7.00066798e+00 1.42746364e+01 | -6.37151815e+00 7.00066798e+00 1.42746364e+01 4 -2.31278387e+01 -1.24066333e+01 -2.39077948e+01 | -2.31278387e+01 -1.24066333e+01 -2.39077948e+01 5 1.65909461e+01 1.19759312e+01 -1.05843271e+01 | 1.65909461e+01 1.19759312e+01 -1.05843271e+01 6 1.29084107e+01 -6.56996588e+00 2.02174855e+01 | 1.29084107e+01 -6.56996588e+00 2.02174855e+01 7 -6.37151815e+00 7.00066798e+00 1.42746364e+01 | -6.37151815e+00 7.00066798e+00 1.42746364e+01 8 -2.31278387e+01 -1.24066333e+01 -2.39077948e+01 | -2.31278387e+01 -1.24066333e+01 -2.39077948e+01 9 1.65909461e+01 1.19759312e+01 -1.05843271e+01 | 1.65909461e+01 1.19759312e+01 -1.05843271e+01 10 1.29084107e+01 -6.56996588e+00 2.02174855e+01 | 1.29084107e+01 -6.56996588e+00 2.02174855e+01 11 -6.37151815e+00 7.00066798e+00 1.42746364e+01 | -6.37151815e+00 7.00066798e+00 1.42746364e+01 12 -2.31278387e+01 -1.24066333e+01 -2.39077948e+01 | -2.31278387e+01 -1.24066333e+01 -2.39077948e+01 13 1.65909461e+01 1.19759312e+01 -1.05843271e+01 | 1.65909461e+01 1.19759312e+01 -1.05843271e+01 14 1.29084107e+01 -6.56996588e+00 2.02174855e+01 | 1.29084107e+01 -6.56996588e+00 2.02174855e+01 15 -6.37151815e+00 7.00066798e+00 1.42746364e+01 | -6.37151815e+00 7.00066798e+00 1.42746364e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Ti V, PBC = TFT (Configuration in file "config-NiTiV-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)) = -9.049419659818897 2^p V(r_1,...,r_N) = -9.049419659818922 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 1.16605729e+00 -1.85739997e+01 2.05678373e-01 | 1.16605729e+00 -1.85739997e+01 2.05678373e-01 1 7.61977268e+00 1.53462378e+01 -1.33166640e+00 | 7.61977268e+00 1.53462378e+01 -1.33166640e+00 2 -2.27164219e+00 -6.87701407e+00 -3.82734970e+00 | -2.27164219e+00 -6.87701407e+00 -3.82734970e+00 3 -6.51418778e+00 1.01047760e+01 4.95333772e+00 | -6.51418778e+00 1.01047760e+01 4.95333772e+00 4 1.16605729e+00 -1.85739997e+01 2.05678373e-01 | 1.16605729e+00 -1.85739997e+01 2.05678373e-01 5 7.61977268e+00 1.53462378e+01 -1.33166640e+00 | 7.61977268e+00 1.53462378e+01 -1.33166640e+00 6 -2.27164219e+00 -6.87701407e+00 -3.82734970e+00 | -2.27164219e+00 -6.87701407e+00 -3.82734970e+00 7 -6.51418778e+00 1.01047760e+01 4.95333772e+00 | -6.51418778e+00 1.01047760e+01 4.95333772e+00 8 1.16605729e+00 -1.85739997e+01 2.05678373e-01 | 1.16605729e+00 -1.85739997e+01 2.05678373e-01 9 7.61977268e+00 1.53462378e+01 -1.33166640e+00 | 7.61977268e+00 1.53462378e+01 -1.33166640e+00 10 -2.27164219e+00 -6.87701407e+00 -3.82734970e+00 | -2.27164219e+00 -6.87701407e+00 -3.82734970e+00 11 -6.51418778e+00 1.01047760e+01 4.95333772e+00 | -6.51418778e+00 1.01047760e+01 4.95333772e+00 12 1.16605729e+00 -1.85739997e+01 2.05678373e-01 | 1.16605729e+00 -1.85739997e+01 2.05678373e-01 13 7.61977268e+00 1.53462378e+01 -1.33166640e+00 | 7.61977268e+00 1.53462378e+01 -1.33166640e+00 14 -2.27164219e+00 -6.87701407e+00 -3.82734970e+00 | -2.27164219e+00 -6.87701407e+00 -3.82734970e+00 15 -6.51418778e+00 1.01047760e+01 4.95333772e+00 | -6.51418778e+00 1.01047760e+01 4.95333772e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Ti V, PBC = TFF (Configuration in file "config-NiTiV-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)) = 16.827044795878223 2^p V(r_1,...,r_N) = 16.82704479587822 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 -1.06207191e+01 -1.69026385e+01 -2.35210194e+01 | -1.06207191e+01 -1.69026385e+01 -2.35210194e+01 1 1.15454801e+01 1.18659437e+01 -1.44956727e+01 | 1.15454801e+01 1.18659437e+01 -1.44956727e+01 2 1.85414700e+01 -1.69489476e+01 2.49565516e+01 | 1.85414700e+01 -1.69489476e+01 2.49565516e+01 3 -1.94662309e+01 2.19856425e+01 1.30601406e+01 | -1.94662309e+01 2.19856425e+01 1.30601406e+01 4 -1.06207191e+01 -1.69026385e+01 -2.35210194e+01 | -1.06207191e+01 -1.69026385e+01 -2.35210194e+01 5 1.15454801e+01 1.18659437e+01 -1.44956727e+01 | 1.15454801e+01 1.18659437e+01 -1.44956727e+01 6 1.85414700e+01 -1.69489476e+01 2.49565516e+01 | 1.85414700e+01 -1.69489476e+01 2.49565516e+01 7 -1.94662309e+01 2.19856425e+01 1.30601406e+01 | -1.94662309e+01 2.19856425e+01 1.30601406e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Ti V, PBC = FTT (Configuration in file "config-NiTiV-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 17.48301092237039 2^p V(r_1,...,r_N) = 17.4830109223704 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 -1.07513315e+01 -1.37643317e+01 -1.63202364e+01 | -1.07513315e+01 -1.37643317e+01 -1.63202364e+01 1 1.58989362e+01 -2.50788135e+00 -3.36749399e+00 | 1.58989362e+01 -2.50788135e+00 -3.36749399e+00 2 1.84302408e+01 2.78946317e+00 3.20103991e+00 | 1.84302408e+01 2.78946317e+00 3.20103991e+00 3 -2.35778456e+01 1.34827499e+01 1.64866905e+01 | -2.35778456e+01 1.34827499e+01 1.64866905e+01 4 -1.07513315e+01 -1.37643317e+01 -1.63202364e+01 | -1.07513315e+01 -1.37643317e+01 -1.63202364e+01 5 1.58989362e+01 -2.50788135e+00 -3.36749399e+00 | 1.58989362e+01 -2.50788135e+00 -3.36749399e+00 6 1.84302408e+01 2.78946317e+00 3.20103991e+00 | 1.84302408e+01 2.78946317e+00 3.20103991e+00 7 -2.35778456e+01 1.34827499e+01 1.64866905e+01 | -2.35778456e+01 1.34827499e+01 1.64866905e+01 8 -1.07513315e+01 -1.37643317e+01 -1.63202364e+01 | -1.07513315e+01 -1.37643317e+01 -1.63202364e+01 9 1.58989362e+01 -2.50788135e+00 -3.36749399e+00 | 1.58989362e+01 -2.50788135e+00 -3.36749399e+00 10 1.84302408e+01 2.78946317e+00 3.20103991e+00 | 1.84302408e+01 2.78946317e+00 3.20103991e+00 11 -2.35778456e+01 1.34827499e+01 1.64866905e+01 | -2.35778456e+01 1.34827499e+01 1.64866905e+01 12 -1.07513315e+01 -1.37643317e+01 -1.63202364e+01 | -1.07513315e+01 -1.37643317e+01 -1.63202364e+01 13 1.58989362e+01 -2.50788135e+00 -3.36749399e+00 | 1.58989362e+01 -2.50788135e+00 -3.36749399e+00 14 1.84302408e+01 2.78946317e+00 3.20103991e+00 | 1.84302408e+01 2.78946317e+00 3.20103991e+00 15 -2.35778456e+01 1.34827499e+01 1.64866905e+01 | -2.35778456e+01 1.34827499e+01 1.64866905e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Ti V, PBC = FTF (Configuration in file "config-NiTiV-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)) = 15.443423556409684 2^p V(r_1,...,r_N) = 15.44342355640969 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 -1.25568914e+01 1.66625577e+01 -1.98020574e+01 | -1.25568914e+01 1.66625577e+01 -1.98020574e+01 1 1.69440087e+01 -1.32927209e+01 -1.84304330e+01 | 1.69440087e+01 -1.32927209e+01 -1.84304330e+01 2 2.10061290e+01 1.65916967e+01 1.32182077e+01 | 2.10061290e+01 1.65916967e+01 1.32182077e+01 3 -2.53932463e+01 -1.99615335e+01 2.50142826e+01 | -2.53932463e+01 -1.99615335e+01 2.50142826e+01 4 -1.25568914e+01 1.66625577e+01 -1.98020574e+01 | -1.25568914e+01 1.66625577e+01 -1.98020574e+01 5 1.69440087e+01 -1.32927209e+01 -1.84304330e+01 | 1.69440087e+01 -1.32927209e+01 -1.84304330e+01 6 2.10061290e+01 1.65916967e+01 1.32182077e+01 | 2.10061290e+01 1.65916967e+01 1.32182077e+01 7 -2.53932463e+01 -1.99615335e+01 2.50142826e+01 | -2.53932463e+01 -1.99615335e+01 2.50142826e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Ti V, PBC = FFT (Configuration in file "config-NiTiV-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)) = 22.486753278997757 2^p V(r_1,...,r_N) = 22.486753278997774 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 -1.79018398e+01 -1.25417538e+01 5.23548322e+00 | -1.79018398e+01 -1.25417538e+01 5.23548322e+00 1 1.71254161e+01 4.59918622e+01 3.60207581e+01 | 1.71254161e+01 4.59918622e+01 3.60207581e+01 2 8.81556346e+00 -3.94669245e+01 -3.76502551e+01 | 8.81556346e+00 -3.94669245e+01 -3.76502551e+01 3 -8.03913972e+00 6.01681608e+00 -3.60598619e+00 | -8.03913972e+00 6.01681608e+00 -3.60598619e+00 4 -1.79018398e+01 -1.25417538e+01 5.23548322e+00 | -1.79018398e+01 -1.25417538e+01 5.23548322e+00 5 1.71254161e+01 4.59918622e+01 3.60207581e+01 | 1.71254161e+01 4.59918622e+01 3.60207581e+01 6 8.81556346e+00 -3.94669245e+01 -3.76502551e+01 | 8.81556346e+00 -3.94669245e+01 -3.76502551e+01 7 -8.03913972e+00 6.01681608e+00 -3.60598619e+00 | -8.03913972e+00 6.01681608e+00 -3.60598619e+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.