!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001 Supported species : Mo S 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)) = -43.216105790840174 2^p V(r_1,...,r_N) = -43.21610579083981 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 2.63552022e+01 -3.88487286e+01 -1.34074300e+01 | 2.63552022e+01 -3.88487286e+01 -1.34074300e+01 1 -4.51833082e+01 3.21437771e+01 -1.74580471e+01 | -4.51833082e+01 3.21437771e+01 -1.74580471e+01 2 -7.93825433e+00 -1.77793129e+01 -2.58091555e+00 | -7.93825433e+00 -1.77793129e+01 -2.58091555e+00 3 2.67663603e+01 2.44842644e+01 3.34463927e+01 | 2.67663603e+01 2.44842644e+01 3.34463927e+01 4 2.63552022e+01 -3.88487286e+01 -1.34074300e+01 | 2.63552022e+01 -3.88487286e+01 -1.34074300e+01 5 -4.51833082e+01 3.21437771e+01 -1.74580471e+01 | -4.51833082e+01 3.21437771e+01 -1.74580471e+01 6 -7.93825433e+00 -1.77793129e+01 -2.58091555e+00 | -7.93825433e+00 -1.77793129e+01 -2.58091555e+00 7 2.67663603e+01 2.44842644e+01 3.34463927e+01 | 2.67663603e+01 2.44842644e+01 3.34463927e+01 8 2.63552022e+01 -3.88487286e+01 -1.34074300e+01 | 2.63552022e+01 -3.88487286e+01 -1.34074300e+01 9 -4.51833082e+01 3.21437771e+01 -1.74580471e+01 | -4.51833082e+01 3.21437771e+01 -1.74580471e+01 10 -7.93825433e+00 -1.77793129e+01 -2.58091555e+00 | -7.93825433e+00 -1.77793129e+01 -2.58091555e+00 11 2.67663603e+01 2.44842644e+01 3.34463927e+01 | 2.67663603e+01 2.44842644e+01 3.34463927e+01 12 2.63552022e+01 -3.88487286e+01 -1.34074300e+01 | 2.63552022e+01 -3.88487286e+01 -1.34074300e+01 13 -4.51833082e+01 3.21437771e+01 -1.74580471e+01 | -4.51833082e+01 3.21437771e+01 -1.74580471e+01 14 -7.93825433e+00 -1.77793129e+01 -2.58091555e+00 | -7.93825433e+00 -1.77793129e+01 -2.58091555e+00 15 2.67663603e+01 2.44842644e+01 3.34463927e+01 | 2.67663603e+01 2.44842644e+01 3.34463927e+01 16 2.63552022e+01 -3.88487286e+01 -1.34074300e+01 | 2.63552022e+01 -3.88487286e+01 -1.34074300e+01 17 -4.51833082e+01 3.21437771e+01 -1.74580471e+01 | -4.51833082e+01 3.21437771e+01 -1.74580471e+01 18 -7.93825433e+00 -1.77793129e+01 -2.58091555e+00 | -7.93825433e+00 -1.77793129e+01 -2.58091555e+00 19 2.67663603e+01 2.44842644e+01 3.34463927e+01 | 2.67663603e+01 2.44842644e+01 3.34463927e+01 20 2.63552022e+01 -3.88487286e+01 -1.34074300e+01 | 2.63552022e+01 -3.88487286e+01 -1.34074300e+01 21 -4.51833082e+01 3.21437771e+01 -1.74580471e+01 | -4.51833082e+01 3.21437771e+01 -1.74580471e+01 22 -7.93825433e+00 -1.77793129e+01 -2.58091555e+00 | -7.93825433e+00 -1.77793129e+01 -2.58091555e+00 23 2.67663603e+01 2.44842644e+01 3.34463927e+01 | 2.67663603e+01 2.44842644e+01 3.34463927e+01 24 2.63552022e+01 -3.88487286e+01 -1.34074300e+01 | 2.63552022e+01 -3.88487286e+01 -1.34074300e+01 25 -4.51833082e+01 3.21437771e+01 -1.74580471e+01 | -4.51833082e+01 3.21437771e+01 -1.74580471e+01 26 -7.93825433e+00 -1.77793129e+01 -2.58091555e+00 | -7.93825433e+00 -1.77793129e+01 -2.58091555e+00 27 2.67663603e+01 2.44842644e+01 3.34463927e+01 | 2.67663603e+01 2.44842644e+01 3.34463927e+01 28 2.63552022e+01 -3.88487286e+01 -1.34074300e+01 | 2.63552022e+01 -3.88487286e+01 -1.34074300e+01 29 -4.51833082e+01 3.21437771e+01 -1.74580471e+01 | -4.51833082e+01 3.21437771e+01 -1.74580471e+01 30 -7.93825433e+00 -1.77793129e+01 -2.58091555e+00 | -7.93825433e+00 -1.77793129e+01 -2.58091555e+00 31 2.67663603e+01 2.44842644e+01 3.34463927e+01 | 2.67663603e+01 2.44842644e+01 3.34463927e+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)) = 72.91236247507527 2^p V(r_1,...,r_N) = 72.91236247507518 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 -5.91590292e+00 -2.83471128e+00 -3.26289036e+01 | -5.91590292e+00 -2.83471128e+00 -3.26289036e+01 1 6.63812399e+00 1.03236730e+01 -4.01847668e+01 | 6.63812399e+00 1.03236730e+01 -4.01847668e+01 2 -2.75143798e+00 -1.89486272e+01 3.49088536e+01 | -2.75143798e+00 -1.89486272e+01 3.49088536e+01 3 2.02921691e+00 1.14596654e+01 3.79048167e+01 | 2.02921691e+00 1.14596654e+01 3.79048167e+01 4 -5.91590292e+00 -2.83471128e+00 -3.26289036e+01 | -5.91590292e+00 -2.83471128e+00 -3.26289036e+01 5 6.63812399e+00 1.03236730e+01 -4.01847668e+01 | 6.63812399e+00 1.03236730e+01 -4.01847668e+01 6 -2.75143798e+00 -1.89486272e+01 3.49088536e+01 | -2.75143798e+00 -1.89486272e+01 3.49088536e+01 7 2.02921691e+00 1.14596654e+01 3.79048167e+01 | 2.02921691e+00 1.14596654e+01 3.79048167e+01 8 -5.91590292e+00 -2.83471128e+00 -3.26289036e+01 | -5.91590292e+00 -2.83471128e+00 -3.26289036e+01 9 6.63812399e+00 1.03236730e+01 -4.01847668e+01 | 6.63812399e+00 1.03236730e+01 -4.01847668e+01 10 -2.75143798e+00 -1.89486272e+01 3.49088536e+01 | -2.75143798e+00 -1.89486272e+01 3.49088536e+01 11 2.02921691e+00 1.14596654e+01 3.79048167e+01 | 2.02921691e+00 1.14596654e+01 3.79048167e+01 12 -5.91590292e+00 -2.83471128e+00 -3.26289036e+01 | -5.91590292e+00 -2.83471128e+00 -3.26289036e+01 13 6.63812399e+00 1.03236730e+01 -4.01847668e+01 | 6.63812399e+00 1.03236730e+01 -4.01847668e+01 14 -2.75143798e+00 -1.89486272e+01 3.49088536e+01 | -2.75143798e+00 -1.89486272e+01 3.49088536e+01 15 2.02921691e+00 1.14596654e+01 3.79048167e+01 | 2.02921691e+00 1.14596654e+01 3.79048167e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 56.56296622471983 2^p V(r_1,...,r_N) = 56.56296622471976 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 -1.46286646e+01 -2.71621103e+01 2.20781804e+01 | -1.46286646e+01 -2.71621103e+01 2.20781804e+01 1 1.80442035e+01 3.35567894e+01 3.27933607e+01 | 1.80442035e+01 3.35567894e+01 3.27933607e+01 2 1.22095496e+01 -3.25651521e+01 -2.90699748e+01 | 1.22095496e+01 -3.25651521e+01 -2.90699748e+01 3 -1.56250885e+01 2.61704729e+01 -2.58015663e+01 | -1.56250885e+01 2.61704729e+01 -2.58015663e+01 4 -1.46286646e+01 -2.71621103e+01 2.20781804e+01 | -1.46286646e+01 -2.71621103e+01 2.20781804e+01 5 1.80442035e+01 3.35567894e+01 3.27933607e+01 | 1.80442035e+01 3.35567894e+01 3.27933607e+01 6 1.22095496e+01 -3.25651521e+01 -2.90699748e+01 | 1.22095496e+01 -3.25651521e+01 -2.90699748e+01 7 -1.56250885e+01 2.61704729e+01 -2.58015663e+01 | -1.56250885e+01 2.61704729e+01 -2.58015663e+01 8 -1.46286646e+01 -2.71621103e+01 2.20781804e+01 | -1.46286646e+01 -2.71621103e+01 2.20781804e+01 9 1.80442035e+01 3.35567894e+01 3.27933607e+01 | 1.80442035e+01 3.35567894e+01 3.27933607e+01 10 1.22095496e+01 -3.25651521e+01 -2.90699748e+01 | 1.22095496e+01 -3.25651521e+01 -2.90699748e+01 11 -1.56250885e+01 2.61704729e+01 -2.58015663e+01 | -1.56250885e+01 2.61704729e+01 -2.58015663e+01 12 -1.46286646e+01 -2.71621103e+01 2.20781804e+01 | -1.46286646e+01 -2.71621103e+01 2.20781804e+01 13 1.80442035e+01 3.35567894e+01 3.27933607e+01 | 1.80442035e+01 3.35567894e+01 3.27933607e+01 14 1.22095496e+01 -3.25651521e+01 -2.90699748e+01 | 1.22095496e+01 -3.25651521e+01 -2.90699748e+01 15 -1.56250885e+01 2.61704729e+01 -2.58015663e+01 | -1.56250885e+01 2.61704729e+01 -2.58015663e+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)) = 118.02032914495778 2^p V(r_1,...,r_N) = 118.02032914495793 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 7.47846213e+01 -5.02086834e+01 -7.24859716e+01 | 7.47846213e+01 -5.02086834e+01 -7.24859716e+01 1 -3.80723333e+01 7.83404706e+01 -5.26442342e+01 | -3.80723333e+01 7.83404706e+01 -5.26442342e+01 2 -5.20086795e+01 -6.08507399e+01 9.39249016e+01 | -5.20086795e+01 -6.08507399e+01 9.39249016e+01 3 1.52963916e+01 3.27189528e+01 3.12053042e+01 | 1.52963916e+01 3.27189528e+01 3.12053042e+01 4 7.47846213e+01 -5.02086834e+01 -7.24859716e+01 | 7.47846213e+01 -5.02086834e+01 -7.24859716e+01 5 -3.80723333e+01 7.83404706e+01 -5.26442342e+01 | -3.80723333e+01 7.83404706e+01 -5.26442342e+01 6 -5.20086795e+01 -6.08507399e+01 9.39249016e+01 | -5.20086795e+01 -6.08507399e+01 9.39249016e+01 7 1.52963916e+01 3.27189528e+01 3.12053042e+01 | 1.52963916e+01 3.27189528e+01 3.12053042e+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)) = 117.69158436035079 2^p V(r_1,...,r_N) = 117.69158436035065 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 -5.20065593e+01 -4.32981778e+01 -2.96809535e+01 | -5.20065593e+01 -4.32981778e+01 -2.96809535e+01 1 5.24710105e+01 3.49913510e+01 -2.37046220e+01 | 5.24710105e+01 3.49913510e+01 -2.37046220e+01 2 4.14615654e+01 -1.61958757e+01 2.23249355e+01 | 4.14615654e+01 -1.61958757e+01 2.23249355e+01 3 -4.19260166e+01 2.45027024e+01 3.10606400e+01 | -4.19260166e+01 2.45027024e+01 3.10606400e+01 4 -5.20065593e+01 -4.32981778e+01 -2.96809535e+01 | -5.20065593e+01 -4.32981778e+01 -2.96809535e+01 5 5.24710105e+01 3.49913510e+01 -2.37046220e+01 | 5.24710105e+01 3.49913510e+01 -2.37046220e+01 6 4.14615654e+01 -1.61958757e+01 2.23249355e+01 | 4.14615654e+01 -1.61958757e+01 2.23249355e+01 7 -4.19260166e+01 2.45027024e+01 3.10606400e+01 | -4.19260166e+01 2.45027024e+01 3.10606400e+01 8 -5.20065593e+01 -4.32981778e+01 -2.96809535e+01 | -5.20065593e+01 -4.32981778e+01 -2.96809535e+01 9 5.24710105e+01 3.49913510e+01 -2.37046220e+01 | 5.24710105e+01 3.49913510e+01 -2.37046220e+01 10 4.14615654e+01 -1.61958757e+01 2.23249355e+01 | 4.14615654e+01 -1.61958757e+01 2.23249355e+01 11 -4.19260166e+01 2.45027024e+01 3.10606400e+01 | -4.19260166e+01 2.45027024e+01 3.10606400e+01 12 -5.20065593e+01 -4.32981778e+01 -2.96809535e+01 | -5.20065593e+01 -4.32981778e+01 -2.96809535e+01 13 5.24710105e+01 3.49913510e+01 -2.37046220e+01 | 5.24710105e+01 3.49913510e+01 -2.37046220e+01 14 4.14615654e+01 -1.61958757e+01 2.23249355e+01 | 4.14615654e+01 -1.61958757e+01 2.23249355e+01 15 -4.19260166e+01 2.45027024e+01 3.10606400e+01 | -4.19260166e+01 2.45027024e+01 3.10606400e+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)) = 115.791226547275 2^p V(r_1,...,r_N) = 115.79122654727503 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 -5.34366322e+01 3.11662242e+01 -4.99082513e+01 | -5.34366322e+01 3.11662242e+01 -4.99082513e+01 1 6.59079140e+01 -3.12833058e+01 -5.13361720e+01 | 6.59079140e+01 -3.12833058e+01 -5.13361720e+01 2 4.87386424e+01 2.08363463e+01 4.62358697e+01 | 4.87386424e+01 2.08363463e+01 4.62358697e+01 3 -6.12099242e+01 -2.07192647e+01 5.50085536e+01 | -6.12099242e+01 -2.07192647e+01 5.50085536e+01 4 -5.34366322e+01 3.11662242e+01 -4.99082513e+01 | -5.34366322e+01 3.11662242e+01 -4.99082513e+01 5 6.59079140e+01 -3.12833058e+01 -5.13361720e+01 | 6.59079140e+01 -3.12833058e+01 -5.13361720e+01 6 4.87386424e+01 2.08363463e+01 4.62358697e+01 | 4.87386424e+01 2.08363463e+01 4.62358697e+01 7 -6.12099242e+01 -2.07192647e+01 5.50085536e+01 | -6.12099242e+01 -2.07192647e+01 5.50085536e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 32.32467257733571 2^p V(r_1,...,r_N) = 32.32467257733572 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 -2.02418174e+01 -2.64988831e+01 -1.32603330e+01 | -2.02418174e+01 -2.64988831e+01 -1.32603330e+01 1 2.40489352e+01 2.32830942e+01 -1.73075845e+01 | 2.40489352e+01 2.32830942e+01 -1.73075845e+01 2 1.78691030e+01 -2.33871558e+01 1.33666077e+01 | 1.78691030e+01 -2.33871558e+01 1.33666077e+01 3 -2.16762208e+01 2.66029447e+01 1.72013099e+01 | -2.16762208e+01 2.66029447e+01 1.72013099e+01 4 -2.02418174e+01 -2.64988831e+01 -1.32603330e+01 | -2.02418174e+01 -2.64988831e+01 -1.32603330e+01 5 2.40489352e+01 2.32830942e+01 -1.73075845e+01 | 2.40489352e+01 2.32830942e+01 -1.73075845e+01 6 1.78691030e+01 -2.33871558e+01 1.33666077e+01 | 1.78691030e+01 -2.33871558e+01 1.33666077e+01 7 -2.16762208e+01 2.66029447e+01 1.72013099e+01 | -2.16762208e+01 2.66029447e+01 1.72013099e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = TTT (Configuration in file "config-S-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)) = 233.83782887992712 2^p V(r_1,...,r_N) = 233.83782887992896 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 -4.59410893e+00 1.02986445e+01 1.90265093e+00 | -4.59410893e+00 1.02986445e+01 1.90265093e+00 1 -1.59632650e+00 -8.80669135e+00 6.02277948e+00 | -1.59632650e+00 -8.80669135e+00 6.02277948e+00 2 -2.13629326e+00 1.33392504e+01 -9.79702519e+00 | -2.13629326e+00 1.33392504e+01 -9.79702519e+00 3 8.32672869e+00 -1.48312035e+01 1.87159478e+00 | 8.32672869e+00 -1.48312035e+01 1.87159478e+00 4 -4.59410893e+00 1.02986445e+01 1.90265093e+00 | -4.59410893e+00 1.02986445e+01 1.90265093e+00 5 -1.59632650e+00 -8.80669135e+00 6.02277948e+00 | -1.59632650e+00 -8.80669135e+00 6.02277948e+00 6 -2.13629326e+00 1.33392504e+01 -9.79702519e+00 | -2.13629326e+00 1.33392504e+01 -9.79702519e+00 7 8.32672869e+00 -1.48312035e+01 1.87159478e+00 | 8.32672869e+00 -1.48312035e+01 1.87159478e+00 8 -4.59410893e+00 1.02986445e+01 1.90265093e+00 | -4.59410893e+00 1.02986445e+01 1.90265093e+00 9 -1.59632650e+00 -8.80669135e+00 6.02277948e+00 | -1.59632650e+00 -8.80669135e+00 6.02277948e+00 10 -2.13629326e+00 1.33392504e+01 -9.79702519e+00 | -2.13629326e+00 1.33392504e+01 -9.79702519e+00 11 8.32672869e+00 -1.48312035e+01 1.87159478e+00 | 8.32672869e+00 -1.48312035e+01 1.87159478e+00 12 -4.59410893e+00 1.02986445e+01 1.90265093e+00 | -4.59410893e+00 1.02986445e+01 1.90265093e+00 13 -1.59632650e+00 -8.80669135e+00 6.02277948e+00 | -1.59632650e+00 -8.80669135e+00 6.02277948e+00 14 -2.13629326e+00 1.33392504e+01 -9.79702519e+00 | -2.13629326e+00 1.33392504e+01 -9.79702519e+00 15 8.32672869e+00 -1.48312035e+01 1.87159478e+00 | 8.32672869e+00 -1.48312035e+01 1.87159478e+00 16 -4.59410893e+00 1.02986445e+01 1.90265093e+00 | -4.59410893e+00 1.02986445e+01 1.90265093e+00 17 -1.59632650e+00 -8.80669135e+00 6.02277948e+00 | -1.59632650e+00 -8.80669135e+00 6.02277948e+00 18 -2.13629326e+00 1.33392504e+01 -9.79702519e+00 | -2.13629326e+00 1.33392504e+01 -9.79702519e+00 19 8.32672869e+00 -1.48312035e+01 1.87159478e+00 | 8.32672869e+00 -1.48312035e+01 1.87159478e+00 20 -4.59410893e+00 1.02986445e+01 1.90265093e+00 | -4.59410893e+00 1.02986445e+01 1.90265093e+00 21 -1.59632650e+00 -8.80669135e+00 6.02277948e+00 | -1.59632650e+00 -8.80669135e+00 6.02277948e+00 22 -2.13629326e+00 1.33392504e+01 -9.79702519e+00 | -2.13629326e+00 1.33392504e+01 -9.79702519e+00 23 8.32672869e+00 -1.48312035e+01 1.87159478e+00 | 8.32672869e+00 -1.48312035e+01 1.87159478e+00 24 -4.59410893e+00 1.02986445e+01 1.90265093e+00 | -4.59410893e+00 1.02986445e+01 1.90265093e+00 25 -1.59632650e+00 -8.80669135e+00 6.02277948e+00 | -1.59632650e+00 -8.80669135e+00 6.02277948e+00 26 -2.13629326e+00 1.33392504e+01 -9.79702519e+00 | -2.13629326e+00 1.33392504e+01 -9.79702519e+00 27 8.32672869e+00 -1.48312035e+01 1.87159478e+00 | 8.32672869e+00 -1.48312035e+01 1.87159478e+00 28 -4.59410893e+00 1.02986445e+01 1.90265093e+00 | -4.59410893e+00 1.02986445e+01 1.90265093e+00 29 -1.59632650e+00 -8.80669135e+00 6.02277948e+00 | -1.59632650e+00 -8.80669135e+00 6.02277948e+00 30 -2.13629326e+00 1.33392504e+01 -9.79702519e+00 | -2.13629326e+00 1.33392504e+01 -9.79702519e+00 31 8.32672869e+00 -1.48312035e+01 1.87159478e+00 | 8.32672869e+00 -1.48312035e+01 1.87159478e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = TTF (Configuration in file "config-S-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)) = 118.45867564692013 2^p V(r_1,...,r_N) = 118.45867564692033 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 4.35514881e+00 -7.18814390e+00 -1.76931862e+01 | 4.35514881e+00 -7.18814390e+00 -1.76931862e+01 1 -8.70488262e+00 1.26259278e+01 -2.01781998e+01 | -8.70488262e+00 1.26259278e+01 -2.01781998e+01 2 1.09969469e+01 -1.13324071e+01 2.09012103e+01 | 1.09969469e+01 -1.13324071e+01 2.09012103e+01 3 -6.64721306e+00 5.89462317e+00 1.69701758e+01 | -6.64721306e+00 5.89462317e+00 1.69701758e+01 4 4.35514881e+00 -7.18814390e+00 -1.76931862e+01 | 4.35514881e+00 -7.18814390e+00 -1.76931862e+01 5 -8.70488262e+00 1.26259278e+01 -2.01781998e+01 | -8.70488262e+00 1.26259278e+01 -2.01781998e+01 6 1.09969469e+01 -1.13324071e+01 2.09012103e+01 | 1.09969469e+01 -1.13324071e+01 2.09012103e+01 7 -6.64721306e+00 5.89462317e+00 1.69701758e+01 | -6.64721306e+00 5.89462317e+00 1.69701758e+01 8 4.35514881e+00 -7.18814390e+00 -1.76931862e+01 | 4.35514881e+00 -7.18814390e+00 -1.76931862e+01 9 -8.70488262e+00 1.26259278e+01 -2.01781998e+01 | -8.70488262e+00 1.26259278e+01 -2.01781998e+01 10 1.09969469e+01 -1.13324071e+01 2.09012103e+01 | 1.09969469e+01 -1.13324071e+01 2.09012103e+01 11 -6.64721306e+00 5.89462317e+00 1.69701758e+01 | -6.64721306e+00 5.89462317e+00 1.69701758e+01 12 4.35514881e+00 -7.18814390e+00 -1.76931862e+01 | 4.35514881e+00 -7.18814390e+00 -1.76931862e+01 13 -8.70488262e+00 1.26259278e+01 -2.01781998e+01 | -8.70488262e+00 1.26259278e+01 -2.01781998e+01 14 1.09969469e+01 -1.13324071e+01 2.09012103e+01 | 1.09969469e+01 -1.13324071e+01 2.09012103e+01 15 -6.64721306e+00 5.89462317e+00 1.69701758e+01 | -6.64721306e+00 5.89462317e+00 1.69701758e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = TFT (Configuration in file "config-S-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)) = 125.38301915578299 2^p V(r_1,...,r_N) = 125.38301915578324 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 2.05300354e+01 -2.12668504e+01 2.37915733e+01 | 2.05300354e+01 -2.12668504e+01 2.37915733e+01 1 3.13357322e+00 1.93872095e+01 1.73351962e+01 | 3.13357322e+00 1.93872095e+01 1.73351962e+01 2 -1.51031065e+01 -1.73156683e+01 -2.24778740e+01 | -1.51031065e+01 -1.73156683e+01 -2.24778740e+01 3 -8.56050212e+00 1.91953092e+01 -1.86488955e+01 | -8.56050212e+00 1.91953092e+01 -1.86488955e+01 4 2.05300354e+01 -2.12668504e+01 2.37915733e+01 | 2.05300354e+01 -2.12668504e+01 2.37915733e+01 5 3.13357322e+00 1.93872095e+01 1.73351962e+01 | 3.13357322e+00 1.93872095e+01 1.73351962e+01 6 -1.51031065e+01 -1.73156683e+01 -2.24778740e+01 | -1.51031065e+01 -1.73156683e+01 -2.24778740e+01 7 -8.56050212e+00 1.91953092e+01 -1.86488955e+01 | -8.56050212e+00 1.91953092e+01 -1.86488955e+01 8 2.05300354e+01 -2.12668504e+01 2.37915733e+01 | 2.05300354e+01 -2.12668504e+01 2.37915733e+01 9 3.13357322e+00 1.93872095e+01 1.73351962e+01 | 3.13357322e+00 1.93872095e+01 1.73351962e+01 10 -1.51031065e+01 -1.73156683e+01 -2.24778740e+01 | -1.51031065e+01 -1.73156683e+01 -2.24778740e+01 11 -8.56050212e+00 1.91953092e+01 -1.86488955e+01 | -8.56050212e+00 1.91953092e+01 -1.86488955e+01 12 2.05300354e+01 -2.12668504e+01 2.37915733e+01 | 2.05300354e+01 -2.12668504e+01 2.37915733e+01 13 3.13357322e+00 1.93872095e+01 1.73351962e+01 | 3.13357322e+00 1.93872095e+01 1.73351962e+01 14 -1.51031065e+01 -1.73156683e+01 -2.24778740e+01 | -1.51031065e+01 -1.73156683e+01 -2.24778740e+01 15 -8.56050212e+00 1.91953092e+01 -1.86488955e+01 | -8.56050212e+00 1.91953092e+01 -1.86488955e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = TFF (Configuration in file "config-S-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)) = 48.178599615923844 2^p V(r_1,...,r_N) = 48.17859961592385 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 6.74204901e+00 -2.23573146e+01 -1.87472067e+01 | 6.74204901e+00 -2.23573146e+01 -1.87472067e+01 1 -7.28584525e-01 1.64692287e+01 -1.88530304e+01 | -7.28584525e-01 1.64692287e+01 -1.88530304e+01 2 -8.90536436e-01 -1.54653056e+01 1.86792444e+01 | -8.90536436e-01 -1.54653056e+01 1.86792444e+01 3 -5.12292805e+00 2.13533915e+01 1.89209926e+01 | -5.12292805e+00 2.13533915e+01 1.89209926e+01 4 6.74204901e+00 -2.23573146e+01 -1.87472067e+01 | 6.74204901e+00 -2.23573146e+01 -1.87472067e+01 5 -7.28584525e-01 1.64692287e+01 -1.88530304e+01 | -7.28584525e-01 1.64692287e+01 -1.88530304e+01 6 -8.90536436e-01 -1.54653056e+01 1.86792444e+01 | -8.90536436e-01 -1.54653056e+01 1.86792444e+01 7 -5.12292805e+00 2.13533915e+01 1.89209926e+01 | -5.12292805e+00 2.13533915e+01 1.89209926e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = FTT (Configuration in file "config-S-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)) = 96.88313936554027 2^p V(r_1,...,r_N) = 96.88313936554039 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 -1.34186559e+01 -2.55824779e+01 -2.67530768e+01 | -1.34186559e+01 -2.55824779e+01 -2.67530768e+01 1 1.07781537e+01 7.60895139e+00 -7.70649649e+00 | 1.07781537e+01 7.60895139e+00 -7.70649649e+00 2 1.42587376e+01 -8.48712253e+00 8.58335347e+00 | 1.42587376e+01 -8.48712253e+00 8.58335347e+00 3 -1.16182353e+01 2.64606490e+01 2.58762198e+01 | -1.16182353e+01 2.64606490e+01 2.58762198e+01 4 -1.34186559e+01 -2.55824779e+01 -2.67530768e+01 | -1.34186559e+01 -2.55824779e+01 -2.67530768e+01 5 1.07781537e+01 7.60895139e+00 -7.70649649e+00 | 1.07781537e+01 7.60895139e+00 -7.70649649e+00 6 1.42587376e+01 -8.48712253e+00 8.58335347e+00 | 1.42587376e+01 -8.48712253e+00 8.58335347e+00 7 -1.16182353e+01 2.64606490e+01 2.58762198e+01 | -1.16182353e+01 2.64606490e+01 2.58762198e+01 8 -1.34186559e+01 -2.55824779e+01 -2.67530768e+01 | -1.34186559e+01 -2.55824779e+01 -2.67530768e+01 9 1.07781537e+01 7.60895139e+00 -7.70649649e+00 | 1.07781537e+01 7.60895139e+00 -7.70649649e+00 10 1.42587376e+01 -8.48712253e+00 8.58335347e+00 | 1.42587376e+01 -8.48712253e+00 8.58335347e+00 11 -1.16182353e+01 2.64606490e+01 2.58762198e+01 | -1.16182353e+01 2.64606490e+01 2.58762198e+01 12 -1.34186559e+01 -2.55824779e+01 -2.67530768e+01 | -1.34186559e+01 -2.55824779e+01 -2.67530768e+01 13 1.07781537e+01 7.60895139e+00 -7.70649649e+00 | 1.07781537e+01 7.60895139e+00 -7.70649649e+00 14 1.42587376e+01 -8.48712253e+00 8.58335347e+00 | 1.42587376e+01 -8.48712253e+00 8.58335347e+00 15 -1.16182353e+01 2.64606490e+01 2.58762198e+01 | -1.16182353e+01 2.64606490e+01 2.58762198e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = FTF (Configuration in file "config-S-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)) = 51.59402729744758 2^p V(r_1,...,r_N) = 51.594027297447575 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 -1.86639764e+01 -9.61740815e+00 -1.58425621e+01 | -1.86639764e+01 -9.61740815e+00 -1.58425621e+01 1 2.50433987e+01 1.30923294e+01 -2.12654460e+01 | 2.50433987e+01 1.30923294e+01 -2.12654460e+01 2 1.75655252e+01 -1.41325260e+01 2.16291799e+01 | 1.75655252e+01 -1.41325260e+01 2.16291799e+01 3 -2.39449475e+01 1.06576047e+01 1.54788281e+01 | -2.39449475e+01 1.06576047e+01 1.54788281e+01 4 -1.86639764e+01 -9.61740815e+00 -1.58425621e+01 | -1.86639764e+01 -9.61740815e+00 -1.58425621e+01 5 2.50433987e+01 1.30923294e+01 -2.12654460e+01 | 2.50433987e+01 1.30923294e+01 -2.12654460e+01 6 1.75655252e+01 -1.41325260e+01 2.16291799e+01 | 1.75655252e+01 -1.41325260e+01 2.16291799e+01 7 -2.39449475e+01 1.06576047e+01 1.54788281e+01 | -2.39449475e+01 1.06576047e+01 1.54788281e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = FFT (Configuration in file "config-S-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)) = 38.682924153594136 2^p V(r_1,...,r_N) = 38.682924153594136 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 -1.13980791e+01 -1.93500627e+01 6.84707226e+00 | -1.13980791e+01 -1.93500627e+01 6.84707226e+00 1 1.64699481e+01 1.53991164e+01 6.88076441e+00 | 1.64699481e+01 1.53991164e+01 6.88076441e+00 2 1.34834946e+01 -1.09783645e+01 -1.00324795e+00 | 1.34834946e+01 -1.09783645e+01 -1.00324795e+00 3 -1.85553636e+01 1.49293109e+01 -1.27245887e+01 | -1.85553636e+01 1.49293109e+01 -1.27245887e+01 4 -1.13980791e+01 -1.93500627e+01 6.84707226e+00 | -1.13980791e+01 -1.93500627e+01 6.84707226e+00 5 1.64699481e+01 1.53991164e+01 6.88076441e+00 | 1.64699481e+01 1.53991164e+01 6.88076441e+00 6 1.34834946e+01 -1.09783645e+01 -1.00324795e+00 | 1.34834946e+01 -1.09783645e+01 -1.00324795e+00 7 -1.85553636e+01 1.49293109e+01 -1.27245887e+01 | -1.85553636e+01 1.49293109e+01 -1.27245887e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo S, PBC = TTT (Configuration in file "config-MoS-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)) = 442.3976376256229 2^p V(r_1,...,r_N) = 442.39763762562325 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 -4.37068899e+01 5.82522644e+01 3.60403224e+00 | -4.37068899e+01 5.82522644e+01 3.60403224e+00 1 3.99304824e+01 -5.68942760e+01 4.74938258e+00 | 3.99304824e+01 -5.68942760e+01 4.74938258e+00 2 1.53433796e+01 1.29961733e+01 -2.23086150e+01 | 1.53433796e+01 1.29961733e+01 -2.23086150e+01 3 -1.15669722e+01 -1.43541618e+01 1.39552002e+01 | -1.15669722e+01 -1.43541618e+01 1.39552002e+01 4 -4.37068899e+01 5.82522644e+01 3.60403224e+00 | -4.37068899e+01 5.82522644e+01 3.60403224e+00 5 3.99304824e+01 -5.68942760e+01 4.74938258e+00 | 3.99304824e+01 -5.68942760e+01 4.74938258e+00 6 1.53433796e+01 1.29961733e+01 -2.23086150e+01 | 1.53433796e+01 1.29961733e+01 -2.23086150e+01 7 -1.15669722e+01 -1.43541618e+01 1.39552002e+01 | -1.15669722e+01 -1.43541618e+01 1.39552002e+01 8 -4.37068899e+01 5.82522644e+01 3.60403224e+00 | -4.37068899e+01 5.82522644e+01 3.60403224e+00 9 3.99304824e+01 -5.68942760e+01 4.74938258e+00 | 3.99304824e+01 -5.68942760e+01 4.74938258e+00 10 1.53433796e+01 1.29961733e+01 -2.23086150e+01 | 1.53433796e+01 1.29961733e+01 -2.23086150e+01 11 -1.15669722e+01 -1.43541618e+01 1.39552002e+01 | -1.15669722e+01 -1.43541618e+01 1.39552002e+01 12 -4.37068899e+01 5.82522644e+01 3.60403224e+00 | -4.37068899e+01 5.82522644e+01 3.60403224e+00 13 3.99304824e+01 -5.68942760e+01 4.74938258e+00 | 3.99304824e+01 -5.68942760e+01 4.74938258e+00 14 1.53433796e+01 1.29961733e+01 -2.23086150e+01 | 1.53433796e+01 1.29961733e+01 -2.23086150e+01 15 -1.15669722e+01 -1.43541618e+01 1.39552002e+01 | -1.15669722e+01 -1.43541618e+01 1.39552002e+01 16 -4.37068899e+01 5.82522644e+01 3.60403224e+00 | -4.37068899e+01 5.82522644e+01 3.60403224e+00 17 3.99304824e+01 -5.68942760e+01 4.74938258e+00 | 3.99304824e+01 -5.68942760e+01 4.74938258e+00 18 1.53433796e+01 1.29961733e+01 -2.23086150e+01 | 1.53433796e+01 1.29961733e+01 -2.23086150e+01 19 -1.15669722e+01 -1.43541618e+01 1.39552002e+01 | -1.15669722e+01 -1.43541618e+01 1.39552002e+01 20 -4.37068899e+01 5.82522644e+01 3.60403224e+00 | -4.37068899e+01 5.82522644e+01 3.60403224e+00 21 3.99304824e+01 -5.68942760e+01 4.74938258e+00 | 3.99304824e+01 -5.68942760e+01 4.74938258e+00 22 1.53433796e+01 1.29961733e+01 -2.23086150e+01 | 1.53433796e+01 1.29961733e+01 -2.23086150e+01 23 -1.15669722e+01 -1.43541618e+01 1.39552002e+01 | -1.15669722e+01 -1.43541618e+01 1.39552002e+01 24 -4.37068899e+01 5.82522644e+01 3.60403224e+00 | -4.37068899e+01 5.82522644e+01 3.60403224e+00 25 3.99304824e+01 -5.68942760e+01 4.74938258e+00 | 3.99304824e+01 -5.68942760e+01 4.74938258e+00 26 1.53433796e+01 1.29961733e+01 -2.23086150e+01 | 1.53433796e+01 1.29961733e+01 -2.23086150e+01 27 -1.15669722e+01 -1.43541618e+01 1.39552002e+01 | -1.15669722e+01 -1.43541618e+01 1.39552002e+01 28 -4.37068899e+01 5.82522644e+01 3.60403224e+00 | -4.37068899e+01 5.82522644e+01 3.60403224e+00 29 3.99304824e+01 -5.68942760e+01 4.74938258e+00 | 3.99304824e+01 -5.68942760e+01 4.74938258e+00 30 1.53433796e+01 1.29961733e+01 -2.23086150e+01 | 1.53433796e+01 1.29961733e+01 -2.23086150e+01 31 -1.15669722e+01 -1.43541618e+01 1.39552002e+01 | -1.15669722e+01 -1.43541618e+01 1.39552002e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo S, PBC = TTF (Configuration in file "config-MoS-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)) = 143.0663623644357 2^p V(r_1,...,r_N) = 143.06636236443583 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 -9.21679377e+00 -2.01487783e+01 -5.98162959e+01 | -9.21679377e+00 -2.01487783e+01 -5.98162959e+01 1 -1.56830024e+01 1.31365209e+01 -3.22654583e+01 | -1.56830024e+01 1.31365209e+01 -3.22654583e+01 2 3.85810309e+01 -2.21689504e+01 4.87852088e+01 | 3.85810309e+01 -2.21689504e+01 4.87852088e+01 3 -1.36812347e+01 2.91812077e+01 4.32965453e+01 | -1.36812347e+01 2.91812077e+01 4.32965453e+01 4 -9.21679377e+00 -2.01487783e+01 -5.98162959e+01 | -9.21679377e+00 -2.01487783e+01 -5.98162959e+01 5 -1.56830024e+01 1.31365209e+01 -3.22654583e+01 | -1.56830024e+01 1.31365209e+01 -3.22654583e+01 6 3.85810309e+01 -2.21689504e+01 4.87852088e+01 | 3.85810309e+01 -2.21689504e+01 4.87852088e+01 7 -1.36812347e+01 2.91812077e+01 4.32965453e+01 | -1.36812347e+01 2.91812077e+01 4.32965453e+01 8 -9.21679377e+00 -2.01487783e+01 -5.98162959e+01 | -9.21679377e+00 -2.01487783e+01 -5.98162959e+01 9 -1.56830024e+01 1.31365209e+01 -3.22654583e+01 | -1.56830024e+01 1.31365209e+01 -3.22654583e+01 10 3.85810309e+01 -2.21689504e+01 4.87852088e+01 | 3.85810309e+01 -2.21689504e+01 4.87852088e+01 11 -1.36812347e+01 2.91812077e+01 4.32965453e+01 | -1.36812347e+01 2.91812077e+01 4.32965453e+01 12 -9.21679377e+00 -2.01487783e+01 -5.98162959e+01 | -9.21679377e+00 -2.01487783e+01 -5.98162959e+01 13 -1.56830024e+01 1.31365209e+01 -3.22654583e+01 | -1.56830024e+01 1.31365209e+01 -3.22654583e+01 14 3.85810309e+01 -2.21689504e+01 4.87852088e+01 | 3.85810309e+01 -2.21689504e+01 4.87852088e+01 15 -1.36812347e+01 2.91812077e+01 4.32965453e+01 | -1.36812347e+01 2.91812077e+01 4.32965453e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo S, PBC = TFT (Configuration in file "config-MoS-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)) = 105.04225645563855 2^p V(r_1,...,r_N) = 105.04225645563857 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 -1.35001334e+01 -4.43367604e+01 -1.80015894e+01 | -1.35001334e+01 -4.43367604e+01 -1.80015894e+01 1 1.34604947e+01 3.48446367e+01 -3.56047500e-01 | 1.34604947e+01 3.48446367e+01 -3.56047500e-01 2 1.26407544e+01 -3.38878001e+01 1.15670076e+01 | 1.26407544e+01 -3.38878001e+01 1.15670076e+01 3 -1.26011157e+01 4.33799238e+01 6.79062937e+00 | -1.26011157e+01 4.33799238e+01 6.79062937e+00 4 -1.35001334e+01 -4.43367604e+01 -1.80015894e+01 | -1.35001334e+01 -4.43367604e+01 -1.80015894e+01 5 1.34604947e+01 3.48446367e+01 -3.56047500e-01 | 1.34604947e+01 3.48446367e+01 -3.56047500e-01 6 1.26407544e+01 -3.38878001e+01 1.15670076e+01 | 1.26407544e+01 -3.38878001e+01 1.15670076e+01 7 -1.26011157e+01 4.33799238e+01 6.79062937e+00 | -1.26011157e+01 4.33799238e+01 6.79062937e+00 8 -1.35001334e+01 -4.43367604e+01 -1.80015894e+01 | -1.35001334e+01 -4.43367604e+01 -1.80015894e+01 9 1.34604947e+01 3.48446367e+01 -3.56047500e-01 | 1.34604947e+01 3.48446367e+01 -3.56047500e-01 10 1.26407544e+01 -3.38878001e+01 1.15670076e+01 | 1.26407544e+01 -3.38878001e+01 1.15670076e+01 11 -1.26011157e+01 4.33799238e+01 6.79062937e+00 | -1.26011157e+01 4.33799238e+01 6.79062937e+00 12 -1.35001334e+01 -4.43367604e+01 -1.80015894e+01 | -1.35001334e+01 -4.43367604e+01 -1.80015894e+01 13 1.34604947e+01 3.48446367e+01 -3.56047500e-01 | 1.34604947e+01 3.48446367e+01 -3.56047500e-01 14 1.26407544e+01 -3.38878001e+01 1.15670076e+01 | 1.26407544e+01 -3.38878001e+01 1.15670076e+01 15 -1.26011157e+01 4.33799238e+01 6.79062937e+00 | -1.26011157e+01 4.33799238e+01 6.79062937e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo S, PBC = TFF (Configuration in file "config-MoS-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)) = 5.21471131273602 2^p V(r_1,...,r_N) = 5.214711312736026 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.03476678e+00 -2.51317989e+01 -1.01273546e+01 | -8.03476678e+00 -2.51317989e+01 -1.01273546e+01 1 1.44985730e+01 2.37421807e+01 -1.67202206e+01 | 1.44985730e+01 2.37421807e+01 -1.67202206e+01 2 -3.84978857e+00 -8.52430252e+00 1.18348535e+01 | -3.84978857e+00 -8.52430252e+00 1.18348535e+01 3 -2.61401763e+00 9.91392071e+00 1.50127217e+01 | -2.61401763e+00 9.91392071e+00 1.50127217e+01 4 -8.03476678e+00 -2.51317989e+01 -1.01273546e+01 | -8.03476678e+00 -2.51317989e+01 -1.01273546e+01 5 1.44985730e+01 2.37421807e+01 -1.67202206e+01 | 1.44985730e+01 2.37421807e+01 -1.67202206e+01 6 -3.84978857e+00 -8.52430252e+00 1.18348535e+01 | -3.84978857e+00 -8.52430252e+00 1.18348535e+01 7 -2.61401763e+00 9.91392071e+00 1.50127217e+01 | -2.61401763e+00 9.91392071e+00 1.50127217e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo S, PBC = FTT (Configuration in file "config-MoS-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)) = 145.78953015073913 2^p V(r_1,...,r_N) = 145.78953015073924 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 -3.24935988e+01 4.25215262e+00 3.59418082e+00 | -3.24935988e+01 4.25215262e+00 3.59418082e+00 1 5.79521990e+01 -1.91517714e+01 6.71449512e+01 | 5.79521990e+01 -1.91517714e+01 6.71449512e+01 2 3.71908562e+01 2.69850966e+01 -2.98294292e+01 | 3.71908562e+01 2.69850966e+01 -2.98294292e+01 3 -6.26494564e+01 -1.20854779e+01 -4.09097029e+01 | -6.26494564e+01 -1.20854779e+01 -4.09097029e+01 4 -3.24935988e+01 4.25215262e+00 3.59418082e+00 | -3.24935988e+01 4.25215262e+00 3.59418082e+00 5 5.79521990e+01 -1.91517714e+01 6.71449512e+01 | 5.79521990e+01 -1.91517714e+01 6.71449512e+01 6 3.71908562e+01 2.69850966e+01 -2.98294292e+01 | 3.71908562e+01 2.69850966e+01 -2.98294292e+01 7 -6.26494564e+01 -1.20854779e+01 -4.09097029e+01 | -6.26494564e+01 -1.20854779e+01 -4.09097029e+01 8 -3.24935988e+01 4.25215262e+00 3.59418082e+00 | -3.24935988e+01 4.25215262e+00 3.59418082e+00 9 5.79521990e+01 -1.91517714e+01 6.71449512e+01 | 5.79521990e+01 -1.91517714e+01 6.71449512e+01 10 3.71908562e+01 2.69850966e+01 -2.98294292e+01 | 3.71908562e+01 2.69850966e+01 -2.98294292e+01 11 -6.26494564e+01 -1.20854779e+01 -4.09097029e+01 | -6.26494564e+01 -1.20854779e+01 -4.09097029e+01 12 -3.24935988e+01 4.25215262e+00 3.59418082e+00 | -3.24935988e+01 4.25215262e+00 3.59418082e+00 13 5.79521990e+01 -1.91517714e+01 6.71449512e+01 | 5.79521990e+01 -1.91517714e+01 6.71449512e+01 14 3.71908562e+01 2.69850966e+01 -2.98294292e+01 | 3.71908562e+01 2.69850966e+01 -2.98294292e+01 15 -6.26494564e+01 -1.20854779e+01 -4.09097029e+01 | -6.26494564e+01 -1.20854779e+01 -4.09097029e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo S, PBC = FTF (Configuration in file "config-MoS-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)) = 26.919154422401324 2^p V(r_1,...,r_N) = 26.91915442240132 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 -3.36719576e+01 8.10035241e+00 -2.38791617e+01 | -3.36719576e+01 8.10035241e+00 -2.38791617e+01 1 2.97912140e+01 -6.94546002e+00 -2.63691664e+01 | 2.97912140e+01 -6.94546002e+00 -2.63691664e+01 2 2.21560684e+01 3.46611536e-01 1.74017636e+01 | 2.21560684e+01 3.46611536e-01 1.74017636e+01 3 -1.82753249e+01 -1.50150393e+00 3.28465644e+01 | -1.82753249e+01 -1.50150393e+00 3.28465644e+01 4 -3.36719576e+01 8.10035241e+00 -2.38791617e+01 | -3.36719576e+01 8.10035241e+00 -2.38791617e+01 5 2.97912140e+01 -6.94546002e+00 -2.63691664e+01 | 2.97912140e+01 -6.94546002e+00 -2.63691664e+01 6 2.21560684e+01 3.46611536e-01 1.74017636e+01 | 2.21560684e+01 3.46611536e-01 1.74017636e+01 7 -1.82753249e+01 -1.50150393e+00 3.28465644e+01 | -1.82753249e+01 -1.50150393e+00 3.28465644e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo S, PBC = FFT (Configuration in file "config-MoS-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)) = 54.989977958017 2^p V(r_1,...,r_N) = 54.989977958016965 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 -3.58069747e+01 -3.67802720e+01 -9.59737173e+00 | -3.58069747e+01 -3.67802720e+01 -9.59737173e+00 1 3.93443552e+01 3.63144457e+01 -1.41143396e+01 | 3.93443552e+01 3.63144457e+01 -1.41143396e+01 2 4.22100431e+01 -4.29864977e+01 8.41289892e+00 | 4.22100431e+01 -4.29864977e+01 8.41289892e+00 3 -4.57474236e+01 4.34523240e+01 1.52988124e+01 | -4.57474236e+01 4.34523240e+01 1.52988124e+01 4 -3.58069747e+01 -3.67802720e+01 -9.59737173e+00 | -3.58069747e+01 -3.67802720e+01 -9.59737173e+00 5 3.93443552e+01 3.63144457e+01 -1.41143396e+01 | 3.93443552e+01 3.63144457e+01 -1.41143396e+01 6 4.22100431e+01 -4.29864977e+01 8.41289892e+00 | 4.22100431e+01 -4.29864977e+01 8.41289892e+00 7 -4.57474236e+01 4.34523240e+01 1.52988124e+01 | -4.57474236e+01 4.34523240e+01 1.52988124e+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.