Model Extended KIM ID = === Verification check vc-periodicity-support start (2022-11-30 10:16:13) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : Sim_LAMMPS_MEAM_MaiselKoZhang_2017_VNiTi__SM_971529344487_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)) = -13.707717696594516 2^p V(r_1,...,r_N) = -13.707717696594493 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)) = -16.083455513487387 2^p V(r_1,...,r_N) = -16.083455513487387 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)) = 8.39309335445384 2^p V(r_1,...,r_N) = 8.393093354453807 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)) = -1.1608732684511802 2^p V(r_1,...,r_N) = -1.1608732684511875 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)) = 3.484220701858394 2^p V(r_1,...,r_N) = 3.4842207018583675 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)) = 3.4336463834742066 2^p V(r_1,...,r_N) = 3.433646383474208 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)) = 20.577246854181343 2^p V(r_1,...,r_N) = 20.57724685418133 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)) = 199.61513068149125 2^p V(r_1,...,r_N) = 199.61513068149085 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)) = 85.69855182224762 2^p V(r_1,...,r_N) = 85.69855182224765 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)) = 149.58808334453673 2^p V(r_1,...,r_N) = 149.5880833445366 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)) = 30.430280229303193 2^p V(r_1,...,r_N) = 30.430280229303186 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)) = 107.42803422154813 2^p V(r_1,...,r_N) = 107.42803422154822 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)) = 29.903388982790812 2^p V(r_1,...,r_N) = 29.903388982790823 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)) = 40.249560269748066 2^p V(r_1,...,r_N) = 40.24956026974808 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)) = 22.652370064131695 2^p V(r_1,...,r_N) = 22.652370064131762 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)) = -7.5805397216231905 2^p V(r_1,...,r_N) = -7.580539721623251 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)) = -10.953963605861102 2^p V(r_1,...,r_N) = -10.953963605861107 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) = -12.925667019840771 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)) = 4.262498405980184 2^p V(r_1,...,r_N) = 4.262498405980185 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)) = -19.273451523670825 2^p V(r_1,...,r_N) = -19.273451523670825 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)) = -11.905242503813431 2^p V(r_1,...,r_N) = -11.905242503813433 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)) = 91.89172402640182 2^p V(r_1,...,r_N) = 91.89172402640193 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)) = 29.11161136637636 2^p V(r_1,...,r_N) = 29.111611366376373 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)) = -9.049419659818954 2^p V(r_1,...,r_N) = -9.049419659818994 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)) = 16.827044795878205 2^p V(r_1,...,r_N) = 16.827044795878216 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)) = 17.483010922370333 2^p V(r_1,...,r_N) = 17.48301092237038 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)) = 15.443423556409654 2^p V(r_1,...,r_N) = 15.443423556409668 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)) = 22.486753278997714 2^p V(r_1,...,r_N) = 22.48675327899777 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. === Verification check vc-periodicity-support end (2022-11-30 10:16:21) ===