!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_JeongParkDo_2018_PdMo__MO_356501945107_001 Supported species : Mo Pd random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TTT (Configuration in file "config-Mo-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)) = 869.3531900628784 2^p V(r_1,...,r_N) = 869.3531900628785 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 2.39768919e+02 -2.41290236e+02 3.99739556e+01 | 2.39768919e+02 -2.41290236e+02 3.99739556e+01 1 -2.56291924e+02 1.94098280e+02 -2.23710057e+01 | -2.56291924e+02 1.94098280e+02 -2.23710057e+01 2 -1.01597126e+02 -2.79412519e+01 -3.22232111e+01 | -1.01597126e+02 -2.79412519e+01 -3.22232111e+01 3 1.18120131e+02 7.51332080e+01 1.46202611e+01 | 1.18120131e+02 7.51332080e+01 1.46202611e+01 4 2.39768919e+02 -2.41290236e+02 3.99739556e+01 | 2.39768919e+02 -2.41290236e+02 3.99739556e+01 5 -2.56291924e+02 1.94098280e+02 -2.23710057e+01 | -2.56291924e+02 1.94098280e+02 -2.23710057e+01 6 -1.01597126e+02 -2.79412519e+01 -3.22232111e+01 | -1.01597126e+02 -2.79412519e+01 -3.22232111e+01 7 1.18120131e+02 7.51332080e+01 1.46202611e+01 | 1.18120131e+02 7.51332080e+01 1.46202611e+01 8 2.39768919e+02 -2.41290236e+02 3.99739556e+01 | 2.39768919e+02 -2.41290236e+02 3.99739556e+01 9 -2.56291924e+02 1.94098280e+02 -2.23710057e+01 | -2.56291924e+02 1.94098280e+02 -2.23710057e+01 10 -1.01597126e+02 -2.79412519e+01 -3.22232111e+01 | -1.01597126e+02 -2.79412519e+01 -3.22232111e+01 11 1.18120131e+02 7.51332080e+01 1.46202611e+01 | 1.18120131e+02 7.51332080e+01 1.46202611e+01 12 2.39768919e+02 -2.41290236e+02 3.99739556e+01 | 2.39768919e+02 -2.41290236e+02 3.99739556e+01 13 -2.56291924e+02 1.94098280e+02 -2.23710057e+01 | -2.56291924e+02 1.94098280e+02 -2.23710057e+01 14 -1.01597126e+02 -2.79412519e+01 -3.22232111e+01 | -1.01597126e+02 -2.79412519e+01 -3.22232111e+01 15 1.18120131e+02 7.51332080e+01 1.46202611e+01 | 1.18120131e+02 7.51332080e+01 1.46202611e+01 16 2.39768919e+02 -2.41290236e+02 3.99739556e+01 | 2.39768919e+02 -2.41290236e+02 3.99739556e+01 17 -2.56291924e+02 1.94098280e+02 -2.23710057e+01 | -2.56291924e+02 1.94098280e+02 -2.23710057e+01 18 -1.01597126e+02 -2.79412519e+01 -3.22232111e+01 | -1.01597126e+02 -2.79412519e+01 -3.22232111e+01 19 1.18120131e+02 7.51332080e+01 1.46202611e+01 | 1.18120131e+02 7.51332080e+01 1.46202611e+01 20 2.39768919e+02 -2.41290236e+02 3.99739556e+01 | 2.39768919e+02 -2.41290236e+02 3.99739556e+01 21 -2.56291924e+02 1.94098280e+02 -2.23710057e+01 | -2.56291924e+02 1.94098280e+02 -2.23710057e+01 22 -1.01597126e+02 -2.79412519e+01 -3.22232111e+01 | -1.01597126e+02 -2.79412519e+01 -3.22232111e+01 23 1.18120131e+02 7.51332080e+01 1.46202611e+01 | 1.18120131e+02 7.51332080e+01 1.46202611e+01 24 2.39768919e+02 -2.41290236e+02 3.99739556e+01 | 2.39768919e+02 -2.41290236e+02 3.99739556e+01 25 -2.56291924e+02 1.94098280e+02 -2.23710057e+01 | -2.56291924e+02 1.94098280e+02 -2.23710057e+01 26 -1.01597126e+02 -2.79412519e+01 -3.22232111e+01 | -1.01597126e+02 -2.79412519e+01 -3.22232111e+01 27 1.18120131e+02 7.51332080e+01 1.46202611e+01 | 1.18120131e+02 7.51332080e+01 1.46202611e+01 28 2.39768919e+02 -2.41290236e+02 3.99739556e+01 | 2.39768919e+02 -2.41290236e+02 3.99739556e+01 29 -2.56291924e+02 1.94098280e+02 -2.23710057e+01 | -2.56291924e+02 1.94098280e+02 -2.23710057e+01 30 -1.01597126e+02 -2.79412519e+01 -3.22232111e+01 | -1.01597126e+02 -2.79412519e+01 -3.22232111e+01 31 1.18120131e+02 7.51332080e+01 1.46202611e+01 | 1.18120131e+02 7.51332080e+01 1.46202611e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TTF (Configuration in file "config-Mo-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)) = 488.1440559824213 2^p V(r_1,...,r_N) = 488.14405598242024 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 5.03612909e+01 5.70695449e+01 -1.25602878e+02 | 5.03612909e+01 5.70695449e+01 -1.25602878e+02 1 -1.16791875e+02 -2.75079868e+01 -1.93540101e+02 | -1.16791875e+02 -2.75079868e+01 -1.93540101e+02 2 -5.01504736e+01 1.58318224e+01 1.24717572e+02 | -5.01504736e+01 1.58318224e+01 1.24717572e+02 3 1.16581058e+02 -4.53933805e+01 1.94425407e+02 | 1.16581058e+02 -4.53933805e+01 1.94425407e+02 4 5.03612909e+01 5.70695449e+01 -1.25602878e+02 | 5.03612909e+01 5.70695449e+01 -1.25602878e+02 5 -1.16791875e+02 -2.75079868e+01 -1.93540101e+02 | -1.16791875e+02 -2.75079868e+01 -1.93540101e+02 6 -5.01504736e+01 1.58318224e+01 1.24717572e+02 | -5.01504736e+01 1.58318224e+01 1.24717572e+02 7 1.16581058e+02 -4.53933805e+01 1.94425407e+02 | 1.16581058e+02 -4.53933805e+01 1.94425407e+02 8 5.03612909e+01 5.70695449e+01 -1.25602878e+02 | 5.03612909e+01 5.70695449e+01 -1.25602878e+02 9 -1.16791875e+02 -2.75079868e+01 -1.93540101e+02 | -1.16791875e+02 -2.75079868e+01 -1.93540101e+02 10 -5.01504736e+01 1.58318224e+01 1.24717572e+02 | -5.01504736e+01 1.58318224e+01 1.24717572e+02 11 1.16581058e+02 -4.53933805e+01 1.94425407e+02 | 1.16581058e+02 -4.53933805e+01 1.94425407e+02 12 5.03612909e+01 5.70695449e+01 -1.25602878e+02 | 5.03612909e+01 5.70695449e+01 -1.25602878e+02 13 -1.16791875e+02 -2.75079868e+01 -1.93540101e+02 | -1.16791875e+02 -2.75079868e+01 -1.93540101e+02 14 -5.01504736e+01 1.58318224e+01 1.24717572e+02 | -5.01504736e+01 1.58318224e+01 1.24717572e+02 15 1.16581058e+02 -4.53933805e+01 1.94425407e+02 | 1.16581058e+02 -4.53933805e+01 1.94425407e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TFT (Configuration in file "config-Mo-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)) = 734.5271009104735 2^p V(r_1,...,r_N) = 734.5271009104738 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 1.13809309e+02 -1.60737471e+02 -9.09306538e+01 | 1.13809309e+02 -1.60737471e+02 -9.09306538e+01 1 -8.60168567e+01 1.69670440e+02 -4.07936668e+01 | -8.60168567e+01 1.69670440e+02 -4.07936668e+01 2 -1.34421065e+02 -1.84437080e+02 4.30368873e+01 | -1.34421065e+02 -1.84437080e+02 4.30368873e+01 3 1.06628613e+02 1.75504112e+02 8.86874333e+01 | 1.06628613e+02 1.75504112e+02 8.86874333e+01 4 1.13809309e+02 -1.60737471e+02 -9.09306538e+01 | 1.13809309e+02 -1.60737471e+02 -9.09306538e+01 5 -8.60168567e+01 1.69670440e+02 -4.07936668e+01 | -8.60168567e+01 1.69670440e+02 -4.07936668e+01 6 -1.34421065e+02 -1.84437080e+02 4.30368873e+01 | -1.34421065e+02 -1.84437080e+02 4.30368873e+01 7 1.06628613e+02 1.75504112e+02 8.86874333e+01 | 1.06628613e+02 1.75504112e+02 8.86874333e+01 8 1.13809309e+02 -1.60737471e+02 -9.09306538e+01 | 1.13809309e+02 -1.60737471e+02 -9.09306538e+01 9 -8.60168567e+01 1.69670440e+02 -4.07936668e+01 | -8.60168567e+01 1.69670440e+02 -4.07936668e+01 10 -1.34421065e+02 -1.84437080e+02 4.30368873e+01 | -1.34421065e+02 -1.84437080e+02 4.30368873e+01 11 1.06628613e+02 1.75504112e+02 8.86874333e+01 | 1.06628613e+02 1.75504112e+02 8.86874333e+01 12 1.13809309e+02 -1.60737471e+02 -9.09306538e+01 | 1.13809309e+02 -1.60737471e+02 -9.09306538e+01 13 -8.60168567e+01 1.69670440e+02 -4.07936668e+01 | -8.60168567e+01 1.69670440e+02 -4.07936668e+01 14 -1.34421065e+02 -1.84437080e+02 4.30368873e+01 | -1.34421065e+02 -1.84437080e+02 4.30368873e+01 15 1.06628613e+02 1.75504112e+02 8.86874333e+01 | 1.06628613e+02 1.75504112e+02 8.86874333e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TFF (Configuration in file "config-Mo-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)) = 213.30593244204942 2^p V(r_1,...,r_N) = 213.30593244204948 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 3.38998933e+01 -1.10450818e+02 -9.38419104e+01 | 3.38998933e+01 -1.10450818e+02 -9.38419104e+01 1 -5.11763528e+01 1.02262196e+02 -8.82432082e+01 | -5.11763528e+01 1.02262196e+02 -8.82432082e+01 2 -4.72311788e+01 -8.76531253e+01 9.94059601e+01 | -4.72311788e+01 -8.76531253e+01 9.94059601e+01 3 6.45076383e+01 9.58417474e+01 8.26791586e+01 | 6.45076383e+01 9.58417474e+01 8.26791586e+01 4 3.38998933e+01 -1.10450818e+02 -9.38419104e+01 | 3.38998933e+01 -1.10450818e+02 -9.38419104e+01 5 -5.11763528e+01 1.02262196e+02 -8.82432082e+01 | -5.11763528e+01 1.02262196e+02 -8.82432082e+01 6 -4.72311788e+01 -8.76531253e+01 9.94059601e+01 | -4.72311788e+01 -8.76531253e+01 9.94059601e+01 7 6.45076383e+01 9.58417474e+01 8.26791586e+01 | 6.45076383e+01 9.58417474e+01 8.26791586e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = FTT (Configuration in file "config-Mo-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)) = 584.5089313610823 2^p V(r_1,...,r_N) = 584.5089313610812 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 -7.34727485e+01 -4.72877708e+01 -1.38276886e+01 | -7.34727485e+01 -4.72877708e+01 -1.38276886e+01 1 5.89624389e+01 -8.23395669e+01 5.32078894e+01 | 5.89624389e+01 -8.23395669e+01 5.32078894e+01 2 1.51900431e+02 1.03326429e+02 -9.64161712e+01 | 1.51900431e+02 1.03326429e+02 -9.64161712e+01 3 -1.37390122e+02 2.63009091e+01 5.70359704e+01 | -1.37390122e+02 2.63009091e+01 5.70359704e+01 4 -7.34727485e+01 -4.72877708e+01 -1.38276886e+01 | -7.34727485e+01 -4.72877708e+01 -1.38276886e+01 5 5.89624389e+01 -8.23395669e+01 5.32078894e+01 | 5.89624389e+01 -8.23395669e+01 5.32078894e+01 6 1.51900431e+02 1.03326429e+02 -9.64161712e+01 | 1.51900431e+02 1.03326429e+02 -9.64161712e+01 7 -1.37390122e+02 2.63009091e+01 5.70359704e+01 | -1.37390122e+02 2.63009091e+01 5.70359704e+01 8 -7.34727485e+01 -4.72877708e+01 -1.38276886e+01 | -7.34727485e+01 -4.72877708e+01 -1.38276886e+01 9 5.89624389e+01 -8.23395669e+01 5.32078894e+01 | 5.89624389e+01 -8.23395669e+01 5.32078894e+01 10 1.51900431e+02 1.03326429e+02 -9.64161712e+01 | 1.51900431e+02 1.03326429e+02 -9.64161712e+01 11 -1.37390122e+02 2.63009091e+01 5.70359704e+01 | -1.37390122e+02 2.63009091e+01 5.70359704e+01 12 -7.34727485e+01 -4.72877708e+01 -1.38276886e+01 | -7.34727485e+01 -4.72877708e+01 -1.38276886e+01 13 5.89624389e+01 -8.23395669e+01 5.32078894e+01 | 5.89624389e+01 -8.23395669e+01 5.32078894e+01 14 1.51900431e+02 1.03326429e+02 -9.64161712e+01 | 1.51900431e+02 1.03326429e+02 -9.64161712e+01 15 -1.37390122e+02 2.63009091e+01 5.70359704e+01 | -1.37390122e+02 2.63009091e+01 5.70359704e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = FTF (Configuration in file "config-Mo-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 334.07936493751896 2^p V(r_1,...,r_N) = 334.07936493751896 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 -1.37377729e+02 -3.17605157e+01 -1.11949315e+02 | -1.37377729e+02 -3.17605157e+01 -1.11949315e+02 1 1.18310943e+02 4.89948559e+01 -1.62409223e+02 | 1.18310943e+02 4.89948559e+01 -1.62409223e+02 2 1.51165649e+02 -5.09247718e+01 1.10680774e+02 | 1.51165649e+02 -5.09247718e+01 1.10680774e+02 3 -1.32098863e+02 3.36904316e+01 1.63677764e+02 | -1.32098863e+02 3.36904316e+01 1.63677764e+02 4 -1.37377729e+02 -3.17605157e+01 -1.11949315e+02 | -1.37377729e+02 -3.17605157e+01 -1.11949315e+02 5 1.18310943e+02 4.89948559e+01 -1.62409223e+02 | 1.18310943e+02 4.89948559e+01 -1.62409223e+02 6 1.51165649e+02 -5.09247718e+01 1.10680774e+02 | 1.51165649e+02 -5.09247718e+01 1.10680774e+02 7 -1.32098863e+02 3.36904316e+01 1.63677764e+02 | -1.32098863e+02 3.36904316e+01 1.63677764e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = FFT (Configuration in file "config-Mo-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)) = 138.23945499377862 2^p V(r_1,...,r_N) = 138.2394549937786 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 -6.41044767e+01 -7.20360078e+01 9.68233777e+00 | -6.41044767e+01 -7.20360078e+01 9.68233777e+00 1 5.62324007e+01 7.92927743e+01 -1.79183002e+01 | 5.62324007e+01 7.92927743e+01 -1.79183002e+01 2 6.85441089e+01 -8.91063827e+01 1.89224338e+01 | 6.85441089e+01 -8.91063827e+01 1.89224338e+01 3 -6.06720329e+01 8.18496161e+01 -1.06864713e+01 | -6.06720329e+01 8.18496161e+01 -1.06864713e+01 4 -6.41044767e+01 -7.20360078e+01 9.68233777e+00 | -6.41044767e+01 -7.20360078e+01 9.68233777e+00 5 5.62324007e+01 7.92927743e+01 -1.79183002e+01 | 5.62324007e+01 7.92927743e+01 -1.79183002e+01 6 6.85441089e+01 -8.91063827e+01 1.89224338e+01 | 6.85441089e+01 -8.91063827e+01 1.89224338e+01 7 -6.06720329e+01 8.18496161e+01 -1.06864713e+01 | -6.06720329e+01 8.18496161e+01 -1.06864713e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TTT (Configuration in file "config-Pd-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)) = 632.7977260658946 2^p V(r_1,...,r_N) = 632.7977260658947 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 -7.03581442e+01 -1.10823642e+01 -7.56200421e+01 | -7.03581442e+01 -1.10823642e+01 -7.56200421e+01 1 3.13930168e+01 -9.08604622e+00 -3.51543497e+01 | 3.13930168e+01 -9.08604622e+00 -3.51543497e+01 2 1.21692654e+02 -6.01853221e+01 7.20972153e+01 | 1.21692654e+02 -6.01853221e+01 7.20972153e+01 3 -8.27275263e+01 8.03537325e+01 3.86771766e+01 | -8.27275263e+01 8.03537325e+01 3.86771766e+01 4 -7.03581442e+01 -1.10823642e+01 -7.56200421e+01 | -7.03581442e+01 -1.10823642e+01 -7.56200421e+01 5 3.13930168e+01 -9.08604622e+00 -3.51543497e+01 | 3.13930168e+01 -9.08604622e+00 -3.51543497e+01 6 1.21692654e+02 -6.01853221e+01 7.20972153e+01 | 1.21692654e+02 -6.01853221e+01 7.20972153e+01 7 -8.27275263e+01 8.03537325e+01 3.86771766e+01 | -8.27275263e+01 8.03537325e+01 3.86771766e+01 8 -7.03581442e+01 -1.10823642e+01 -7.56200421e+01 | -7.03581442e+01 -1.10823642e+01 -7.56200421e+01 9 3.13930168e+01 -9.08604622e+00 -3.51543497e+01 | 3.13930168e+01 -9.08604622e+00 -3.51543497e+01 10 1.21692654e+02 -6.01853221e+01 7.20972153e+01 | 1.21692654e+02 -6.01853221e+01 7.20972153e+01 11 -8.27275263e+01 8.03537325e+01 3.86771766e+01 | -8.27275263e+01 8.03537325e+01 3.86771766e+01 12 -7.03581442e+01 -1.10823642e+01 -7.56200421e+01 | -7.03581442e+01 -1.10823642e+01 -7.56200421e+01 13 3.13930168e+01 -9.08604622e+00 -3.51543497e+01 | 3.13930168e+01 -9.08604622e+00 -3.51543497e+01 14 1.21692654e+02 -6.01853221e+01 7.20972153e+01 | 1.21692654e+02 -6.01853221e+01 7.20972153e+01 15 -8.27275263e+01 8.03537325e+01 3.86771766e+01 | -8.27275263e+01 8.03537325e+01 3.86771766e+01 16 -7.03581442e+01 -1.10823642e+01 -7.56200421e+01 | -7.03581442e+01 -1.10823642e+01 -7.56200421e+01 17 3.13930168e+01 -9.08604622e+00 -3.51543497e+01 | 3.13930168e+01 -9.08604622e+00 -3.51543497e+01 18 1.21692654e+02 -6.01853221e+01 7.20972153e+01 | 1.21692654e+02 -6.01853221e+01 7.20972153e+01 19 -8.27275263e+01 8.03537325e+01 3.86771766e+01 | -8.27275263e+01 8.03537325e+01 3.86771766e+01 20 -7.03581442e+01 -1.10823642e+01 -7.56200421e+01 | -7.03581442e+01 -1.10823642e+01 -7.56200421e+01 21 3.13930168e+01 -9.08604622e+00 -3.51543497e+01 | 3.13930168e+01 -9.08604622e+00 -3.51543497e+01 22 1.21692654e+02 -6.01853221e+01 7.20972153e+01 | 1.21692654e+02 -6.01853221e+01 7.20972153e+01 23 -8.27275263e+01 8.03537325e+01 3.86771766e+01 | -8.27275263e+01 8.03537325e+01 3.86771766e+01 24 -7.03581442e+01 -1.10823642e+01 -7.56200421e+01 | -7.03581442e+01 -1.10823642e+01 -7.56200421e+01 25 3.13930168e+01 -9.08604622e+00 -3.51543497e+01 | 3.13930168e+01 -9.08604622e+00 -3.51543497e+01 26 1.21692654e+02 -6.01853221e+01 7.20972153e+01 | 1.21692654e+02 -6.01853221e+01 7.20972153e+01 27 -8.27275263e+01 8.03537325e+01 3.86771766e+01 | -8.27275263e+01 8.03537325e+01 3.86771766e+01 28 -7.03581442e+01 -1.10823642e+01 -7.56200421e+01 | -7.03581442e+01 -1.10823642e+01 -7.56200421e+01 29 3.13930168e+01 -9.08604622e+00 -3.51543497e+01 | 3.13930168e+01 -9.08604622e+00 -3.51543497e+01 30 1.21692654e+02 -6.01853221e+01 7.20972153e+01 | 1.21692654e+02 -6.01853221e+01 7.20972153e+01 31 -8.27275263e+01 8.03537325e+01 3.86771766e+01 | -8.27275263e+01 8.03537325e+01 3.86771766e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TTF (Configuration in file "config-Pd-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)) = 362.43559166564756 2^p V(r_1,...,r_N) = 362.4355916656477 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 2.35138345e+01 3.73949504e+01 -7.77394188e+01 | 2.35138345e+01 3.73949504e+01 -7.77394188e+01 1 3.09660284e+01 -3.61255680e+01 -7.38724162e+01 | 3.09660284e+01 -3.61255680e+01 -7.38724162e+01 2 -1.60668719e+02 1.04832640e+02 9.49691480e+01 | -1.60668719e+02 1.04832640e+02 9.49691480e+01 3 1.06188857e+02 -1.06102022e+02 5.66426870e+01 | 1.06188857e+02 -1.06102022e+02 5.66426870e+01 4 2.35138345e+01 3.73949504e+01 -7.77394188e+01 | 2.35138345e+01 3.73949504e+01 -7.77394188e+01 5 3.09660284e+01 -3.61255680e+01 -7.38724162e+01 | 3.09660284e+01 -3.61255680e+01 -7.38724162e+01 6 -1.60668719e+02 1.04832640e+02 9.49691480e+01 | -1.60668719e+02 1.04832640e+02 9.49691480e+01 7 1.06188857e+02 -1.06102022e+02 5.66426870e+01 | 1.06188857e+02 -1.06102022e+02 5.66426870e+01 8 2.35138345e+01 3.73949504e+01 -7.77394188e+01 | 2.35138345e+01 3.73949504e+01 -7.77394188e+01 9 3.09660284e+01 -3.61255680e+01 -7.38724162e+01 | 3.09660284e+01 -3.61255680e+01 -7.38724162e+01 10 -1.60668719e+02 1.04832640e+02 9.49691480e+01 | -1.60668719e+02 1.04832640e+02 9.49691480e+01 11 1.06188857e+02 -1.06102022e+02 5.66426870e+01 | 1.06188857e+02 -1.06102022e+02 5.66426870e+01 12 2.35138345e+01 3.73949504e+01 -7.77394188e+01 | 2.35138345e+01 3.73949504e+01 -7.77394188e+01 13 3.09660284e+01 -3.61255680e+01 -7.38724162e+01 | 3.09660284e+01 -3.61255680e+01 -7.38724162e+01 14 -1.60668719e+02 1.04832640e+02 9.49691480e+01 | -1.60668719e+02 1.04832640e+02 9.49691480e+01 15 1.06188857e+02 -1.06102022e+02 5.66426870e+01 | 1.06188857e+02 -1.06102022e+02 5.66426870e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TFT (Configuration in file "config-Pd-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)) = 268.91399678007326 2^p V(r_1,...,r_N) = 268.9139967800733 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 -7.54770831e+01 -7.10118695e+01 -8.81995354e+00 | -7.54770831e+01 -7.10118695e+01 -8.81995354e+00 1 5.50651727e+01 8.11442404e+01 -3.50003157e+01 | 5.50651727e+01 8.11442404e+01 -3.50003157e+01 2 7.91761781e+01 -7.04703811e+01 5.89360370e+01 | 7.91761781e+01 -7.04703811e+01 5.89360370e+01 3 -5.87642677e+01 6.03380101e+01 -1.51157678e+01 | -5.87642677e+01 6.03380101e+01 -1.51157678e+01 4 -7.54770831e+01 -7.10118695e+01 -8.81995354e+00 | -7.54770831e+01 -7.10118695e+01 -8.81995354e+00 5 5.50651727e+01 8.11442404e+01 -3.50003157e+01 | 5.50651727e+01 8.11442404e+01 -3.50003157e+01 6 7.91761781e+01 -7.04703811e+01 5.89360370e+01 | 7.91761781e+01 -7.04703811e+01 5.89360370e+01 7 -5.87642677e+01 6.03380101e+01 -1.51157678e+01 | -5.87642677e+01 6.03380101e+01 -1.51157678e+01 8 -7.54770831e+01 -7.10118695e+01 -8.81995354e+00 | -7.54770831e+01 -7.10118695e+01 -8.81995354e+00 9 5.50651727e+01 8.11442404e+01 -3.50003157e+01 | 5.50651727e+01 8.11442404e+01 -3.50003157e+01 10 7.91761781e+01 -7.04703811e+01 5.89360370e+01 | 7.91761781e+01 -7.04703811e+01 5.89360370e+01 11 -5.87642677e+01 6.03380101e+01 -1.51157678e+01 | -5.87642677e+01 6.03380101e+01 -1.51157678e+01 12 -7.54770831e+01 -7.10118695e+01 -8.81995354e+00 | -7.54770831e+01 -7.10118695e+01 -8.81995354e+00 13 5.50651727e+01 8.11442404e+01 -3.50003157e+01 | 5.50651727e+01 8.11442404e+01 -3.50003157e+01 14 7.91761781e+01 -7.04703811e+01 5.89360370e+01 | 7.91761781e+01 -7.04703811e+01 5.89360370e+01 15 -5.87642677e+01 6.03380101e+01 -1.51157678e+01 | -5.87642677e+01 6.03380101e+01 -1.51157678e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TFF (Configuration in file "config-Pd-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)) = 63.53683739278374 2^p V(r_1,...,r_N) = 63.536837392783745 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 -2.15290664e+01 -3.42365548e+01 -4.46445846e+01 | -2.15290664e+01 -3.42365548e+01 -4.46445846e+01 1 5.21766334e+01 2.73136160e+01 -6.12441287e+01 | 5.21766334e+01 2.73136160e+01 -6.12441287e+01 2 2.33522900e+01 -3.27972361e+01 2.57552036e+01 | 2.33522900e+01 -3.27972361e+01 2.57552036e+01 3 -5.39998570e+01 3.97201748e+01 8.01335098e+01 | -5.39998570e+01 3.97201748e+01 8.01335098e+01 4 -2.15290664e+01 -3.42365548e+01 -4.46445846e+01 | -2.15290664e+01 -3.42365548e+01 -4.46445846e+01 5 5.21766334e+01 2.73136160e+01 -6.12441287e+01 | 5.21766334e+01 2.73136160e+01 -6.12441287e+01 6 2.33522900e+01 -3.27972361e+01 2.57552036e+01 | 2.33522900e+01 -3.27972361e+01 2.57552036e+01 7 -5.39998570e+01 3.97201748e+01 8.01335098e+01 | -5.39998570e+01 3.97201748e+01 8.01335098e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FTT (Configuration in file "config-Pd-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)) = 212.7746106302335 2^p V(r_1,...,r_N) = 212.77461063023347 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 -3.42828800e+01 -9.71095472e+01 -1.04672628e+02 | -3.42828800e+01 -9.71095472e+01 -1.04672628e+02 1 4.17341020e+01 2.60176607e+01 -3.23464327e+01 | 4.17341020e+01 2.60176607e+01 -3.23464327e+01 2 4.55118767e+01 -3.52366930e+01 3.08427430e+01 | 4.55118767e+01 -3.52366930e+01 3.08427430e+01 3 -5.29630987e+01 1.06328579e+02 1.06176318e+02 | -5.29630987e+01 1.06328579e+02 1.06176318e+02 4 -3.42828800e+01 -9.71095472e+01 -1.04672628e+02 | -3.42828800e+01 -9.71095472e+01 -1.04672628e+02 5 4.17341020e+01 2.60176607e+01 -3.23464327e+01 | 4.17341020e+01 2.60176607e+01 -3.23464327e+01 6 4.55118767e+01 -3.52366930e+01 3.08427430e+01 | 4.55118767e+01 -3.52366930e+01 3.08427430e+01 7 -5.29630987e+01 1.06328579e+02 1.06176318e+02 | -5.29630987e+01 1.06328579e+02 1.06176318e+02 8 -3.42828800e+01 -9.71095472e+01 -1.04672628e+02 | -3.42828800e+01 -9.71095472e+01 -1.04672628e+02 9 4.17341020e+01 2.60176607e+01 -3.23464327e+01 | 4.17341020e+01 2.60176607e+01 -3.23464327e+01 10 4.55118767e+01 -3.52366930e+01 3.08427430e+01 | 4.55118767e+01 -3.52366930e+01 3.08427430e+01 11 -5.29630987e+01 1.06328579e+02 1.06176318e+02 | -5.29630987e+01 1.06328579e+02 1.06176318e+02 12 -3.42828800e+01 -9.71095472e+01 -1.04672628e+02 | -3.42828800e+01 -9.71095472e+01 -1.04672628e+02 13 4.17341020e+01 2.60176607e+01 -3.23464327e+01 | 4.17341020e+01 2.60176607e+01 -3.23464327e+01 14 4.55118767e+01 -3.52366930e+01 3.08427430e+01 | 4.55118767e+01 -3.52366930e+01 3.08427430e+01 15 -5.29630987e+01 1.06328579e+02 1.06176318e+02 | -5.29630987e+01 1.06328579e+02 1.06176318e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FTF (Configuration in file "config-Pd-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)) = 117.57859196328408 2^p V(r_1,...,r_N) = 117.57859196328404 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 -6.67771761e+01 -3.86773319e+01 -6.44073280e+01 | -6.67771761e+01 -3.86773319e+01 -6.44073280e+01 1 7.70174735e+01 4.05349706e+01 -6.54238046e+01 | 7.70174735e+01 4.05349706e+01 -6.54238046e+01 2 7.19379610e+01 -5.86801159e+01 8.21043980e+01 | 7.19379610e+01 -5.86801159e+01 8.21043980e+01 3 -8.21782584e+01 5.68224772e+01 4.77267347e+01 | -8.21782584e+01 5.68224772e+01 4.77267347e+01 4 -6.67771761e+01 -3.86773319e+01 -6.44073280e+01 | -6.67771761e+01 -3.86773319e+01 -6.44073280e+01 5 7.70174735e+01 4.05349706e+01 -6.54238046e+01 | 7.70174735e+01 4.05349706e+01 -6.54238046e+01 6 7.19379610e+01 -5.86801159e+01 8.21043980e+01 | 7.19379610e+01 -5.86801159e+01 8.21043980e+01 7 -8.21782584e+01 5.68224772e+01 4.77267347e+01 | -8.21782584e+01 5.68224772e+01 4.77267347e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FFT (Configuration in file "config-Pd-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)) = 76.65122541553914 2^p V(r_1,...,r_N) = 76.65122541553919 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 -4.62920452e+01 -7.33835182e+01 3.20366258e+01 | -4.62920452e+01 -7.33835182e+01 3.20366258e+01 1 6.21980831e+01 6.10778422e+01 3.18307433e+01 | 6.21980831e+01 6.10778422e+01 3.18307433e+01 2 4.31658006e+01 -3.49437931e+01 -8.75690532e+00 | 4.31658006e+01 -3.49437931e+01 -8.75690532e+00 3 -5.90718385e+01 4.72494691e+01 -5.51104638e+01 | -5.90718385e+01 4.72494691e+01 -5.51104638e+01 4 -4.62920452e+01 -7.33835182e+01 3.20366258e+01 | -4.62920452e+01 -7.33835182e+01 3.20366258e+01 5 6.21980831e+01 6.10778422e+01 3.18307433e+01 | 6.21980831e+01 6.10778422e+01 3.18307433e+01 6 4.31658006e+01 -3.49437931e+01 -8.75690532e+00 | 4.31658006e+01 -3.49437931e+01 -8.75690532e+00 7 -5.90718385e+01 4.72494691e+01 -5.51104638e+01 | -5.90718385e+01 4.72494691e+01 -5.51104638e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo Pd, PBC = TTT (Configuration in file "config-MoPd-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)) = 886.4429172195044 2^p V(r_1,...,r_N) = 886.4429172195037 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 -6.23158145e+01 -1.35165711e+02 -9.63460195e+01 | -6.23158145e+01 -1.35165711e+02 -9.63460195e+01 1 9.53010071e+01 5.23357858e+01 -4.88795643e+01 | 9.53010071e+01 5.23357858e+01 -4.88795643e+01 2 2.42355735e+01 -5.54031897e-02 1.64623233e+01 | 2.42355735e+01 -5.54031897e-02 1.64623233e+01 3 -5.72207661e+01 8.28853279e+01 1.28763260e+02 | -5.72207661e+01 8.28853279e+01 1.28763260e+02 4 -6.23158145e+01 -1.35165711e+02 -9.63460195e+01 | -6.23158145e+01 -1.35165711e+02 -9.63460195e+01 5 9.53010071e+01 5.23357858e+01 -4.88795643e+01 | 9.53010071e+01 5.23357858e+01 -4.88795643e+01 6 2.42355735e+01 -5.54031897e-02 1.64623233e+01 | 2.42355735e+01 -5.54031897e-02 1.64623233e+01 7 -5.72207661e+01 8.28853279e+01 1.28763260e+02 | -5.72207661e+01 8.28853279e+01 1.28763260e+02 8 -6.23158145e+01 -1.35165711e+02 -9.63460195e+01 | -6.23158145e+01 -1.35165711e+02 -9.63460195e+01 9 9.53010071e+01 5.23357858e+01 -4.88795643e+01 | 9.53010071e+01 5.23357858e+01 -4.88795643e+01 10 2.42355735e+01 -5.54031897e-02 1.64623233e+01 | 2.42355735e+01 -5.54031897e-02 1.64623233e+01 11 -5.72207661e+01 8.28853279e+01 1.28763260e+02 | -5.72207661e+01 8.28853279e+01 1.28763260e+02 12 -6.23158145e+01 -1.35165711e+02 -9.63460195e+01 | -6.23158145e+01 -1.35165711e+02 -9.63460195e+01 13 9.53010071e+01 5.23357858e+01 -4.88795643e+01 | 9.53010071e+01 5.23357858e+01 -4.88795643e+01 14 2.42355735e+01 -5.54031897e-02 1.64623233e+01 | 2.42355735e+01 -5.54031897e-02 1.64623233e+01 15 -5.72207661e+01 8.28853279e+01 1.28763260e+02 | -5.72207661e+01 8.28853279e+01 1.28763260e+02 16 -6.23158145e+01 -1.35165711e+02 -9.63460195e+01 | -6.23158145e+01 -1.35165711e+02 -9.63460195e+01 17 9.53010071e+01 5.23357858e+01 -4.88795643e+01 | 9.53010071e+01 5.23357858e+01 -4.88795643e+01 18 2.42355735e+01 -5.54031897e-02 1.64623233e+01 | 2.42355735e+01 -5.54031897e-02 1.64623233e+01 19 -5.72207661e+01 8.28853279e+01 1.28763260e+02 | -5.72207661e+01 8.28853279e+01 1.28763260e+02 20 -6.23158145e+01 -1.35165711e+02 -9.63460195e+01 | -6.23158145e+01 -1.35165711e+02 -9.63460195e+01 21 9.53010071e+01 5.23357858e+01 -4.88795643e+01 | 9.53010071e+01 5.23357858e+01 -4.88795643e+01 22 2.42355735e+01 -5.54031897e-02 1.64623233e+01 | 2.42355735e+01 -5.54031897e-02 1.64623233e+01 23 -5.72207661e+01 8.28853279e+01 1.28763260e+02 | -5.72207661e+01 8.28853279e+01 1.28763260e+02 24 -6.23158145e+01 -1.35165711e+02 -9.63460195e+01 | -6.23158145e+01 -1.35165711e+02 -9.63460195e+01 25 9.53010071e+01 5.23357858e+01 -4.88795643e+01 | 9.53010071e+01 5.23357858e+01 -4.88795643e+01 26 2.42355735e+01 -5.54031897e-02 1.64623233e+01 | 2.42355735e+01 -5.54031897e-02 1.64623233e+01 27 -5.72207661e+01 8.28853279e+01 1.28763260e+02 | -5.72207661e+01 8.28853279e+01 1.28763260e+02 28 -6.23158145e+01 -1.35165711e+02 -9.63460195e+01 | -6.23158145e+01 -1.35165711e+02 -9.63460195e+01 29 9.53010071e+01 5.23357858e+01 -4.88795643e+01 | 9.53010071e+01 5.23357858e+01 -4.88795643e+01 30 2.42355735e+01 -5.54031897e-02 1.64623233e+01 | 2.42355735e+01 -5.54031897e-02 1.64623233e+01 31 -5.72207661e+01 8.28853279e+01 1.28763260e+02 | -5.72207661e+01 8.28853279e+01 1.28763260e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo Pd, PBC = TTF (Configuration in file "config-MoPd-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)) = 436.4873467207718 2^p V(r_1,...,r_N) = 436.4873467207724 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 1.35786773e+02 1.52338793e+02 -9.74014275e+01 | 1.35786773e+02 1.52338793e+02 -9.74014275e+01 1 -1.72885154e+02 -1.25692409e+02 -1.03534889e+02 | -1.72885154e+02 -1.25692409e+02 -1.03534889e+02 2 -2.43807144e+01 5.36796725e+00 6.36249772e+01 | -2.43807144e+01 5.36796725e+00 6.36249772e+01 3 6.14790960e+01 -3.20143515e+01 1.37311339e+02 | 6.14790960e+01 -3.20143515e+01 1.37311339e+02 4 1.35786773e+02 1.52338793e+02 -9.74014275e+01 | 1.35786773e+02 1.52338793e+02 -9.74014275e+01 5 -1.72885154e+02 -1.25692409e+02 -1.03534889e+02 | -1.72885154e+02 -1.25692409e+02 -1.03534889e+02 6 -2.43807144e+01 5.36796725e+00 6.36249772e+01 | -2.43807144e+01 5.36796725e+00 6.36249772e+01 7 6.14790960e+01 -3.20143515e+01 1.37311339e+02 | 6.14790960e+01 -3.20143515e+01 1.37311339e+02 8 1.35786773e+02 1.52338793e+02 -9.74014275e+01 | 1.35786773e+02 1.52338793e+02 -9.74014275e+01 9 -1.72885154e+02 -1.25692409e+02 -1.03534889e+02 | -1.72885154e+02 -1.25692409e+02 -1.03534889e+02 10 -2.43807144e+01 5.36796725e+00 6.36249772e+01 | -2.43807144e+01 5.36796725e+00 6.36249772e+01 11 6.14790960e+01 -3.20143515e+01 1.37311339e+02 | 6.14790960e+01 -3.20143515e+01 1.37311339e+02 12 1.35786773e+02 1.52338793e+02 -9.74014275e+01 | 1.35786773e+02 1.52338793e+02 -9.74014275e+01 13 -1.72885154e+02 -1.25692409e+02 -1.03534889e+02 | -1.72885154e+02 -1.25692409e+02 -1.03534889e+02 14 -2.43807144e+01 5.36796725e+00 6.36249772e+01 | -2.43807144e+01 5.36796725e+00 6.36249772e+01 15 6.14790960e+01 -3.20143515e+01 1.37311339e+02 | 6.14790960e+01 -3.20143515e+01 1.37311339e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo Pd, PBC = TFT (Configuration in file "config-MoPd-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)) = 277.40656378483715 2^p V(r_1,...,r_N) = 277.40656378483743 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 6.88544589e+01 -9.54247432e+01 -4.99099049e+01 | 6.88544589e+01 -9.54247432e+01 -4.99099049e+01 1 -1.04374542e+01 1.10951545e+02 -3.29274882e+00 | -1.04374542e+01 1.10951545e+02 -3.29274882e+00 2 -3.58499752e+01 -6.22117979e+01 5.61491820e+01 | -3.58499752e+01 -6.22117979e+01 5.61491820e+01 3 -2.25670294e+01 4.66849957e+01 -2.94652829e+00 | -2.25670294e+01 4.66849957e+01 -2.94652829e+00 4 6.88544589e+01 -9.54247432e+01 -4.99099049e+01 | 6.88544589e+01 -9.54247432e+01 -4.99099049e+01 5 -1.04374542e+01 1.10951545e+02 -3.29274882e+00 | -1.04374542e+01 1.10951545e+02 -3.29274882e+00 6 -3.58499752e+01 -6.22117979e+01 5.61491820e+01 | -3.58499752e+01 -6.22117979e+01 5.61491820e+01 7 -2.25670294e+01 4.66849957e+01 -2.94652829e+00 | -2.25670294e+01 4.66849957e+01 -2.94652829e+00 8 6.88544589e+01 -9.54247432e+01 -4.99099049e+01 | 6.88544589e+01 -9.54247432e+01 -4.99099049e+01 9 -1.04374542e+01 1.10951545e+02 -3.29274882e+00 | -1.04374542e+01 1.10951545e+02 -3.29274882e+00 10 -3.58499752e+01 -6.22117979e+01 5.61491820e+01 | -3.58499752e+01 -6.22117979e+01 5.61491820e+01 11 -2.25670294e+01 4.66849957e+01 -2.94652829e+00 | -2.25670294e+01 4.66849957e+01 -2.94652829e+00 12 6.88544589e+01 -9.54247432e+01 -4.99099049e+01 | 6.88544589e+01 -9.54247432e+01 -4.99099049e+01 13 -1.04374542e+01 1.10951545e+02 -3.29274882e+00 | -1.04374542e+01 1.10951545e+02 -3.29274882e+00 14 -3.58499752e+01 -6.22117979e+01 5.61491820e+01 | -3.58499752e+01 -6.22117979e+01 5.61491820e+01 15 -2.25670294e+01 4.66849957e+01 -2.94652829e+00 | -2.25670294e+01 4.66849957e+01 -2.94652829e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo Pd, PBC = TFF (Configuration in file "config-MoPd-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)) = 252.9351234023757 2^p V(r_1,...,r_N) = 252.93512340237578 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 -9.71909040e+01 -7.21893020e+01 -1.59774546e+02 | -9.71909040e+01 -7.21893020e+01 -1.59774546e+02 1 3.06791380e+01 8.53249448e+01 -6.83100082e+01 | 3.06791380e+01 8.53249448e+01 -6.83100082e+01 2 1.18680441e+02 -8.51115939e+01 1.37090325e+02 | 1.18680441e+02 -8.51115939e+01 1.37090325e+02 3 -5.21686755e+01 7.19759511e+01 9.09942294e+01 | -5.21686755e+01 7.19759511e+01 9.09942294e+01 4 -9.71909040e+01 -7.21893020e+01 -1.59774546e+02 | -9.71909040e+01 -7.21893020e+01 -1.59774546e+02 5 3.06791380e+01 8.53249448e+01 -6.83100082e+01 | 3.06791380e+01 8.53249448e+01 -6.83100082e+01 6 1.18680441e+02 -8.51115939e+01 1.37090325e+02 | 1.18680441e+02 -8.51115939e+01 1.37090325e+02 7 -5.21686755e+01 7.19759511e+01 9.09942294e+01 | -5.21686755e+01 7.19759511e+01 9.09942294e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo Pd, PBC = FTT (Configuration in file "config-MoPd-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)) = 631.9066906889773 2^p V(r_1,...,r_N) = 631.906690688977 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 -1.56812604e+02 -5.66040661e+01 -1.38629264e+02 | -1.56812604e+02 -5.66040661e+01 -1.38629264e+02 1 1.37252598e+02 3.16050909e+01 -1.07683745e+02 | 1.37252598e+02 3.16050909e+01 -1.07683745e+02 2 1.46876127e+02 -6.53442319e+01 1.44330348e+02 | 1.46876127e+02 -6.53442319e+01 1.44330348e+02 3 -1.27316121e+02 9.03432071e+01 1.01982661e+02 | -1.27316121e+02 9.03432071e+01 1.01982661e+02 4 -1.56812604e+02 -5.66040661e+01 -1.38629264e+02 | -1.56812604e+02 -5.66040661e+01 -1.38629264e+02 5 1.37252598e+02 3.16050909e+01 -1.07683745e+02 | 1.37252598e+02 3.16050909e+01 -1.07683745e+02 6 1.46876127e+02 -6.53442319e+01 1.44330348e+02 | 1.46876127e+02 -6.53442319e+01 1.44330348e+02 7 -1.27316121e+02 9.03432071e+01 1.01982661e+02 | -1.27316121e+02 9.03432071e+01 1.01982661e+02 8 -1.56812604e+02 -5.66040661e+01 -1.38629264e+02 | -1.56812604e+02 -5.66040661e+01 -1.38629264e+02 9 1.37252598e+02 3.16050909e+01 -1.07683745e+02 | 1.37252598e+02 3.16050909e+01 -1.07683745e+02 10 1.46876127e+02 -6.53442319e+01 1.44330348e+02 | 1.46876127e+02 -6.53442319e+01 1.44330348e+02 11 -1.27316121e+02 9.03432071e+01 1.01982661e+02 | -1.27316121e+02 9.03432071e+01 1.01982661e+02 12 -1.56812604e+02 -5.66040661e+01 -1.38629264e+02 | -1.56812604e+02 -5.66040661e+01 -1.38629264e+02 13 1.37252598e+02 3.16050909e+01 -1.07683745e+02 | 1.37252598e+02 3.16050909e+01 -1.07683745e+02 14 1.46876127e+02 -6.53442319e+01 1.44330348e+02 | 1.46876127e+02 -6.53442319e+01 1.44330348e+02 15 -1.27316121e+02 9.03432071e+01 1.01982661e+02 | -1.27316121e+02 9.03432071e+01 1.01982661e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo Pd, PBC = FTF (Configuration in file "config-MoPd-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)) = 70.01266381847336 2^p V(r_1,...,r_N) = 70.01266381847331 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 -5.95391233e+01 -1.88542014e+01 -5.14073240e+01 | -5.95391233e+01 -1.88542014e+01 -5.14073240e+01 1 5.50295790e+01 2.99284544e+01 -5.61559700e+01 | 5.50295790e+01 2.99284544e+01 -5.61559700e+01 2 4.35465347e+01 -1.84899843e+01 6.31780184e+01 | 4.35465347e+01 -1.84899843e+01 6.31780184e+01 3 -3.90369905e+01 7.41573130e+00 4.43852755e+01 | -3.90369905e+01 7.41573130e+00 4.43852755e+01 4 -5.95391233e+01 -1.88542014e+01 -5.14073240e+01 | -5.95391233e+01 -1.88542014e+01 -5.14073240e+01 5 5.50295790e+01 2.99284544e+01 -5.61559700e+01 | 5.50295790e+01 2.99284544e+01 -5.61559700e+01 6 4.35465347e+01 -1.84899843e+01 6.31780184e+01 | 4.35465347e+01 -1.84899843e+01 6.31780184e+01 7 -3.90369905e+01 7.41573130e+00 4.43852755e+01 | -3.90369905e+01 7.41573130e+00 4.43852755e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo Pd, PBC = FFT (Configuration in file "config-MoPd-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)) = 365.5799862479344 2^p V(r_1,...,r_N) = 365.57998624793436 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 -1.33430371e+02 -1.36218210e+02 -5.86458395e+01 | -1.33430371e+02 -1.36218210e+02 -5.86458395e+01 1 1.25315830e+02 1.66873276e+02 -6.43721607e+01 | 1.25315830e+02 1.66873276e+02 -6.43721607e+01 2 1.76876869e+02 -2.04236087e+02 8.21928022e+01 | 1.76876869e+02 -2.04236087e+02 8.21928022e+01 3 -1.68762328e+02 1.73581021e+02 4.08251980e+01 | -1.68762328e+02 1.73581021e+02 4.08251980e+01 4 -1.33430371e+02 -1.36218210e+02 -5.86458395e+01 | -1.33430371e+02 -1.36218210e+02 -5.86458395e+01 5 1.25315830e+02 1.66873276e+02 -6.43721607e+01 | 1.25315830e+02 1.66873276e+02 -6.43721607e+01 6 1.76876869e+02 -2.04236087e+02 8.21928022e+01 | 1.76876869e+02 -2.04236087e+02 8.21928022e+01 7 -1.68762328e+02 1.73581021e+02 4.08251980e+01 | -1.68762328e+02 1.73581021e+02 4.08251980e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.