!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : SNAP_LiChenZheng_2019_NbTaWMo__MO_560387080449_000 Supported species : Mo Nb Ta W 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)) = 982.175539342618 2^p V(r_1,...,r_N) = 982.1755393426187 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 4.73512945e+00 6.58610188e-01 2.25555696e+00 | 4.73512945e+00 6.58610188e-01 2.25555696e+00 1 -6.89216788e-01 -1.28330894e+00 -2.22501783e+00 | -6.89216788e-01 -1.28330894e+00 -2.22501783e+00 2 -4.79986687e+00 -2.40255562e+00 2.15623322e+00 | -4.79986687e+00 -2.40255562e+00 2.15623322e+00 3 7.53954204e-01 3.02725437e+00 -2.18677236e+00 | 7.53954204e-01 3.02725437e+00 -2.18677236e+00 4 4.73512945e+00 6.58610188e-01 2.25555696e+00 | 4.73512945e+00 6.58610188e-01 2.25555696e+00 5 -6.89216788e-01 -1.28330894e+00 -2.22501783e+00 | -6.89216788e-01 -1.28330894e+00 -2.22501783e+00 6 -4.79986687e+00 -2.40255562e+00 2.15623322e+00 | -4.79986687e+00 -2.40255562e+00 2.15623322e+00 7 7.53954204e-01 3.02725437e+00 -2.18677236e+00 | 7.53954204e-01 3.02725437e+00 -2.18677236e+00 8 4.73512945e+00 6.58610188e-01 2.25555696e+00 | 4.73512945e+00 6.58610188e-01 2.25555696e+00 9 -6.89216788e-01 -1.28330894e+00 -2.22501783e+00 | -6.89216788e-01 -1.28330894e+00 -2.22501783e+00 10 -4.79986687e+00 -2.40255562e+00 2.15623322e+00 | -4.79986687e+00 -2.40255562e+00 2.15623322e+00 11 7.53954204e-01 3.02725437e+00 -2.18677236e+00 | 7.53954204e-01 3.02725437e+00 -2.18677236e+00 12 4.73512945e+00 6.58610188e-01 2.25555696e+00 | 4.73512945e+00 6.58610188e-01 2.25555696e+00 13 -6.89216788e-01 -1.28330894e+00 -2.22501783e+00 | -6.89216788e-01 -1.28330894e+00 -2.22501783e+00 14 -4.79986687e+00 -2.40255562e+00 2.15623322e+00 | -4.79986687e+00 -2.40255562e+00 2.15623322e+00 15 7.53954204e-01 3.02725437e+00 -2.18677236e+00 | 7.53954204e-01 3.02725437e+00 -2.18677236e+00 16 4.73512945e+00 6.58610188e-01 2.25555696e+00 | 4.73512945e+00 6.58610188e-01 2.25555696e+00 17 -6.89216788e-01 -1.28330894e+00 -2.22501783e+00 | -6.89216788e-01 -1.28330894e+00 -2.22501783e+00 18 -4.79986687e+00 -2.40255562e+00 2.15623322e+00 | -4.79986687e+00 -2.40255562e+00 2.15623322e+00 19 7.53954204e-01 3.02725437e+00 -2.18677236e+00 | 7.53954204e-01 3.02725437e+00 -2.18677236e+00 20 4.73512945e+00 6.58610188e-01 2.25555696e+00 | 4.73512945e+00 6.58610188e-01 2.25555696e+00 21 -6.89216788e-01 -1.28330894e+00 -2.22501783e+00 | -6.89216788e-01 -1.28330894e+00 -2.22501783e+00 22 -4.79986687e+00 -2.40255562e+00 2.15623322e+00 | -4.79986687e+00 -2.40255562e+00 2.15623322e+00 23 7.53954204e-01 3.02725437e+00 -2.18677236e+00 | 7.53954204e-01 3.02725437e+00 -2.18677236e+00 24 4.73512945e+00 6.58610188e-01 2.25555696e+00 | 4.73512945e+00 6.58610188e-01 2.25555696e+00 25 -6.89216788e-01 -1.28330894e+00 -2.22501783e+00 | -6.89216788e-01 -1.28330894e+00 -2.22501783e+00 26 -4.79986687e+00 -2.40255562e+00 2.15623322e+00 | -4.79986687e+00 -2.40255562e+00 2.15623322e+00 27 7.53954204e-01 3.02725437e+00 -2.18677236e+00 | 7.53954204e-01 3.02725437e+00 -2.18677236e+00 28 4.73512945e+00 6.58610188e-01 2.25555696e+00 | 4.73512945e+00 6.58610188e-01 2.25555696e+00 29 -6.89216788e-01 -1.28330894e+00 -2.22501783e+00 | -6.89216788e-01 -1.28330894e+00 -2.22501783e+00 30 -4.79986687e+00 -2.40255562e+00 2.15623322e+00 | -4.79986687e+00 -2.40255562e+00 2.15623322e+00 31 7.53954204e-01 3.02725437e+00 -2.18677236e+00 | 7.53954204e-01 3.02725437e+00 -2.18677236e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 140.92785581463406 2^p V(r_1,...,r_N) = 140.92785581463414 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 3.73450356e+00 -1.71351949e+00 -1.96264840e+01 | 3.73450356e+00 -1.71351949e+00 -1.96264840e+01 1 -5.12053442e+00 1.35169821e+00 -2.23770215e+01 | -5.12053442e+00 1.35169821e+00 -2.23770215e+01 2 -4.66704285e+00 -1.21237037e+00 2.07887433e+01 | -4.66704285e+00 -1.21237037e+00 2.07887433e+01 3 6.05307370e+00 1.57419166e+00 2.12147622e+01 | 6.05307370e+00 1.57419166e+00 2.12147622e+01 4 3.73450356e+00 -1.71351949e+00 -1.96264840e+01 | 3.73450356e+00 -1.71351949e+00 -1.96264840e+01 5 -5.12053442e+00 1.35169821e+00 -2.23770215e+01 | -5.12053442e+00 1.35169821e+00 -2.23770215e+01 6 -4.66704285e+00 -1.21237037e+00 2.07887433e+01 | -4.66704285e+00 -1.21237037e+00 2.07887433e+01 7 6.05307370e+00 1.57419166e+00 2.12147622e+01 | 6.05307370e+00 1.57419166e+00 2.12147622e+01 8 3.73450356e+00 -1.71351949e+00 -1.96264840e+01 | 3.73450356e+00 -1.71351949e+00 -1.96264840e+01 9 -5.12053442e+00 1.35169821e+00 -2.23770215e+01 | -5.12053442e+00 1.35169821e+00 -2.23770215e+01 10 -4.66704285e+00 -1.21237037e+00 2.07887433e+01 | -4.66704285e+00 -1.21237037e+00 2.07887433e+01 11 6.05307370e+00 1.57419166e+00 2.12147622e+01 | 6.05307370e+00 1.57419166e+00 2.12147622e+01 12 3.73450356e+00 -1.71351949e+00 -1.96264840e+01 | 3.73450356e+00 -1.71351949e+00 -1.96264840e+01 13 -5.12053442e+00 1.35169821e+00 -2.23770215e+01 | -5.12053442e+00 1.35169821e+00 -2.23770215e+01 14 -4.66704285e+00 -1.21237037e+00 2.07887433e+01 | -4.66704285e+00 -1.21237037e+00 2.07887433e+01 15 6.05307370e+00 1.57419166e+00 2.12147622e+01 | 6.05307370e+00 1.57419166e+00 2.12147622e+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)) = 167.03477030390306 2^p V(r_1,...,r_N) = 167.03477030390303 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 1.10414133e+01 -2.46076852e+01 -5.39874759e+00 | 1.10414133e+01 -2.46076852e+01 -5.39874759e+00 1 -1.12005242e+01 2.56573930e+01 -2.87578595e+00 | -1.12005242e+01 2.56573930e+01 -2.87578595e+00 2 -1.36127587e+01 -2.47450282e+01 3.68549878e+00 | -1.36127587e+01 -2.47450282e+01 3.68549878e+00 3 1.37718697e+01 2.36953204e+01 4.58903476e+00 | 1.37718697e+01 2.36953204e+01 4.58903476e+00 4 1.10414133e+01 -2.46076852e+01 -5.39874759e+00 | 1.10414133e+01 -2.46076852e+01 -5.39874759e+00 5 -1.12005242e+01 2.56573930e+01 -2.87578595e+00 | -1.12005242e+01 2.56573930e+01 -2.87578595e+00 6 -1.36127587e+01 -2.47450282e+01 3.68549878e+00 | -1.36127587e+01 -2.47450282e+01 3.68549878e+00 7 1.37718697e+01 2.36953204e+01 4.58903476e+00 | 1.37718697e+01 2.36953204e+01 4.58903476e+00 8 1.10414133e+01 -2.46076852e+01 -5.39874759e+00 | 1.10414133e+01 -2.46076852e+01 -5.39874759e+00 9 -1.12005242e+01 2.56573930e+01 -2.87578595e+00 | -1.12005242e+01 2.56573930e+01 -2.87578595e+00 10 -1.36127587e+01 -2.47450282e+01 3.68549878e+00 | -1.36127587e+01 -2.47450282e+01 3.68549878e+00 11 1.37718697e+01 2.36953204e+01 4.58903476e+00 | 1.37718697e+01 2.36953204e+01 4.58903476e+00 12 1.10414133e+01 -2.46076852e+01 -5.39874759e+00 | 1.10414133e+01 -2.46076852e+01 -5.39874759e+00 13 -1.12005242e+01 2.56573930e+01 -2.87578595e+00 | -1.12005242e+01 2.56573930e+01 -2.87578595e+00 14 -1.36127587e+01 -2.47450282e+01 3.68549878e+00 | -1.36127587e+01 -2.47450282e+01 3.68549878e+00 15 1.37718697e+01 2.36953204e+01 4.58903476e+00 | 1.37718697e+01 2.36953204e+01 4.58903476e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 60.570393821515125 2^p V(r_1,...,r_N) = 60.57039382151513 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 7.25027699e+00 -1.96971834e+01 -1.62857405e+01 | 7.25027699e+00 -1.96971834e+01 -1.62857405e+01 1 -8.81471652e+00 1.75618664e+01 -1.60199774e+01 | -8.81471652e+00 1.75618664e+01 -1.60199774e+01 2 -7.32163002e+00 -1.65445162e+01 1.66042209e+01 | -7.32163002e+00 -1.65445162e+01 1.66042209e+01 3 8.88606954e+00 1.86798332e+01 1.57014970e+01 | 8.88606954e+00 1.86798332e+01 1.57014970e+01 4 7.25027699e+00 -1.96971834e+01 -1.62857405e+01 | 7.25027699e+00 -1.96971834e+01 -1.62857405e+01 5 -8.81471652e+00 1.75618664e+01 -1.60199774e+01 | -8.81471652e+00 1.75618664e+01 -1.60199774e+01 6 -7.32163002e+00 -1.65445162e+01 1.66042209e+01 | -7.32163002e+00 -1.65445162e+01 1.66042209e+01 7 8.88606954e+00 1.86798332e+01 1.57014970e+01 | 8.88606954e+00 1.86798332e+01 1.57014970e+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)) = 152.21487155214345 2^p V(r_1,...,r_N) = 152.2148715521434 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 -2.03332396e+01 1.62657079e-02 -2.60858019e+00 | -2.03332396e+01 1.62657079e-02 -2.60858019e+00 1 2.13320607e+01 -5.15675775e+00 2.48066277e+00 | 2.13320607e+01 -5.15675775e+00 2.48066277e+00 2 2.03653912e+01 6.46334369e+00 -4.76375969e+00 | 2.03653912e+01 6.46334369e+00 -4.76375969e+00 3 -2.13642122e+01 -1.32285165e+00 4.89167711e+00 | -2.13642122e+01 -1.32285165e+00 4.89167711e+00 4 -2.03332396e+01 1.62657079e-02 -2.60858019e+00 | -2.03332396e+01 1.62657079e-02 -2.60858019e+00 5 2.13320607e+01 -5.15675775e+00 2.48066277e+00 | 2.13320607e+01 -5.15675775e+00 2.48066277e+00 6 2.03653912e+01 6.46334369e+00 -4.76375969e+00 | 2.03653912e+01 6.46334369e+00 -4.76375969e+00 7 -2.13642122e+01 -1.32285165e+00 4.89167711e+00 | -2.13642122e+01 -1.32285165e+00 4.89167711e+00 8 -2.03332396e+01 1.62657079e-02 -2.60858019e+00 | -2.03332396e+01 1.62657079e-02 -2.60858019e+00 9 2.13320607e+01 -5.15675775e+00 2.48066277e+00 | 2.13320607e+01 -5.15675775e+00 2.48066277e+00 10 2.03653912e+01 6.46334369e+00 -4.76375969e+00 | 2.03653912e+01 6.46334369e+00 -4.76375969e+00 11 -2.13642122e+01 -1.32285165e+00 4.89167711e+00 | -2.13642122e+01 -1.32285165e+00 4.89167711e+00 12 -2.03332396e+01 1.62657079e-02 -2.60858019e+00 | -2.03332396e+01 1.62657079e-02 -2.60858019e+00 13 2.13320607e+01 -5.15675775e+00 2.48066277e+00 | 2.13320607e+01 -5.15675775e+00 2.48066277e+00 14 2.03653912e+01 6.46334369e+00 -4.76375969e+00 | 2.03653912e+01 6.46334369e+00 -4.76375969e+00 15 -2.13642122e+01 -1.32285165e+00 4.89167711e+00 | -2.13642122e+01 -1.32285165e+00 4.89167711e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 70.28938812052827 2^p V(r_1,...,r_N) = 70.28938812052827 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 -2.48604356e+01 1.33719819e+00 -2.28575413e+01 | -2.48604356e+01 1.33719819e+00 -2.28575413e+01 1 1.80653852e+01 8.80509941e-01 -1.95960970e+01 | 1.80653852e+01 8.80509941e-01 -1.95960970e+01 2 2.51916244e+01 1.81285150e+00 2.27932273e+01 | 2.51916244e+01 1.81285150e+00 2.27932273e+01 3 -1.83965740e+01 -4.03055963e+00 1.96604110e+01 | -1.83965740e+01 -4.03055963e+00 1.96604110e+01 4 -2.48604356e+01 1.33719819e+00 -2.28575413e+01 | -2.48604356e+01 1.33719819e+00 -2.28575413e+01 5 1.80653852e+01 8.80509941e-01 -1.95960970e+01 | 1.80653852e+01 8.80509941e-01 -1.95960970e+01 6 2.51916244e+01 1.81285150e+00 2.27932273e+01 | 2.51916244e+01 1.81285150e+00 2.27932273e+01 7 -1.83965740e+01 -4.03055963e+00 1.96604110e+01 | -1.83965740e+01 -4.03055963e+00 1.96604110e+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)) = 86.30779908279212 2^p V(r_1,...,r_N) = 86.30779908279214 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 -2.05587572e+01 -2.26686146e+01 8.09103508e-01 | -2.05587572e+01 -2.26686146e+01 8.09103508e-01 1 2.26683032e+01 2.35342180e+01 -7.14075977e+00 | 2.26683032e+01 2.35342180e+01 -7.14075977e+00 2 2.81564453e+01 -2.79508334e+01 3.30068130e+00 | 2.81564453e+01 -2.79508334e+01 3.30068130e+00 3 -3.02659913e+01 2.70852300e+01 3.03097496e+00 | -3.02659913e+01 2.70852300e+01 3.03097496e+00 4 -2.05587572e+01 -2.26686146e+01 8.09103508e-01 | -2.05587572e+01 -2.26686146e+01 8.09103508e-01 5 2.26683032e+01 2.35342180e+01 -7.14075977e+00 | 2.26683032e+01 2.35342180e+01 -7.14075977e+00 6 2.81564453e+01 -2.79508334e+01 3.30068130e+00 | 2.81564453e+01 -2.79508334e+01 3.30068130e+00 7 -3.02659913e+01 2.70852300e+01 3.03097496e+00 | -3.02659913e+01 2.70852300e+01 3.03097496e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = TTT (Configuration in file "config-Nb-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)) = 1402.90564014842 2^p V(r_1,...,r_N) = 1402.9056401484204 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 -5.73892510e+00 -8.25052552e+00 -2.28792669e+00 | -5.73892510e+00 -8.25052552e+00 -2.28792669e+00 1 4.07750070e+00 9.62664812e+00 -3.20077780e-01 | 4.07750070e+00 9.62664812e+00 -3.20077780e-01 2 5.63357643e+00 -6.82706188e+00 -4.69053502e-02 | 5.63357643e+00 -6.82706188e+00 -4.69053502e-02 3 -3.97215202e+00 5.45093928e+00 2.65490982e+00 | -3.97215202e+00 5.45093928e+00 2.65490982e+00 4 -5.73892510e+00 -8.25052552e+00 -2.28792669e+00 | -5.73892510e+00 -8.25052552e+00 -2.28792669e+00 5 4.07750070e+00 9.62664812e+00 -3.20077780e-01 | 4.07750070e+00 9.62664812e+00 -3.20077780e-01 6 5.63357643e+00 -6.82706188e+00 -4.69053502e-02 | 5.63357643e+00 -6.82706188e+00 -4.69053502e-02 7 -3.97215202e+00 5.45093928e+00 2.65490982e+00 | -3.97215202e+00 5.45093928e+00 2.65490982e+00 8 -5.73892510e+00 -8.25052552e+00 -2.28792669e+00 | -5.73892510e+00 -8.25052552e+00 -2.28792669e+00 9 4.07750070e+00 9.62664812e+00 -3.20077780e-01 | 4.07750070e+00 9.62664812e+00 -3.20077780e-01 10 5.63357643e+00 -6.82706188e+00 -4.69053502e-02 | 5.63357643e+00 -6.82706188e+00 -4.69053502e-02 11 -3.97215202e+00 5.45093928e+00 2.65490982e+00 | -3.97215202e+00 5.45093928e+00 2.65490982e+00 12 -5.73892510e+00 -8.25052552e+00 -2.28792669e+00 | -5.73892510e+00 -8.25052552e+00 -2.28792669e+00 13 4.07750070e+00 9.62664812e+00 -3.20077780e-01 | 4.07750070e+00 9.62664812e+00 -3.20077780e-01 14 5.63357643e+00 -6.82706188e+00 -4.69053502e-02 | 5.63357643e+00 -6.82706188e+00 -4.69053502e-02 15 -3.97215202e+00 5.45093928e+00 2.65490982e+00 | -3.97215202e+00 5.45093928e+00 2.65490982e+00 16 -5.73892510e+00 -8.25052552e+00 -2.28792669e+00 | -5.73892510e+00 -8.25052552e+00 -2.28792669e+00 17 4.07750070e+00 9.62664812e+00 -3.20077780e-01 | 4.07750070e+00 9.62664812e+00 -3.20077780e-01 18 5.63357643e+00 -6.82706188e+00 -4.69053502e-02 | 5.63357643e+00 -6.82706188e+00 -4.69053502e-02 19 -3.97215202e+00 5.45093928e+00 2.65490982e+00 | -3.97215202e+00 5.45093928e+00 2.65490982e+00 20 -5.73892510e+00 -8.25052552e+00 -2.28792669e+00 | -5.73892510e+00 -8.25052552e+00 -2.28792669e+00 21 4.07750070e+00 9.62664812e+00 -3.20077780e-01 | 4.07750070e+00 9.62664812e+00 -3.20077780e-01 22 5.63357643e+00 -6.82706188e+00 -4.69053502e-02 | 5.63357643e+00 -6.82706188e+00 -4.69053502e-02 23 -3.97215202e+00 5.45093928e+00 2.65490982e+00 | -3.97215202e+00 5.45093928e+00 2.65490982e+00 24 -5.73892510e+00 -8.25052552e+00 -2.28792669e+00 | -5.73892510e+00 -8.25052552e+00 -2.28792669e+00 25 4.07750070e+00 9.62664812e+00 -3.20077780e-01 | 4.07750070e+00 9.62664812e+00 -3.20077780e-01 26 5.63357643e+00 -6.82706188e+00 -4.69053502e-02 | 5.63357643e+00 -6.82706188e+00 -4.69053502e-02 27 -3.97215202e+00 5.45093928e+00 2.65490982e+00 | -3.97215202e+00 5.45093928e+00 2.65490982e+00 28 -5.73892510e+00 -8.25052552e+00 -2.28792669e+00 | -5.73892510e+00 -8.25052552e+00 -2.28792669e+00 29 4.07750070e+00 9.62664812e+00 -3.20077780e-01 | 4.07750070e+00 9.62664812e+00 -3.20077780e-01 30 5.63357643e+00 -6.82706188e+00 -4.69053502e-02 | 5.63357643e+00 -6.82706188e+00 -4.69053502e-02 31 -3.97215202e+00 5.45093928e+00 2.65490982e+00 | -3.97215202e+00 5.45093928e+00 2.65490982e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = TTF (Configuration in file "config-Nb-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)) = 300.563277239148 2^p V(r_1,...,r_N) = 300.5632772391482 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 7.20702903e+00 1.98037885e+01 -4.97521442e+01 | 7.20702903e+00 1.98037885e+01 -4.97521442e+01 1 -7.68183372e+00 -1.51533347e+01 -4.95303672e+01 | -7.68183372e+00 -1.51533347e+01 -4.95303672e+01 2 -1.12794609e+01 1.72276998e+01 5.13820381e+01 | -1.12794609e+01 1.72276998e+01 5.13820381e+01 3 1.17542655e+01 -2.18781536e+01 4.79004733e+01 | 1.17542655e+01 -2.18781536e+01 4.79004733e+01 4 7.20702903e+00 1.98037885e+01 -4.97521442e+01 | 7.20702903e+00 1.98037885e+01 -4.97521442e+01 5 -7.68183372e+00 -1.51533347e+01 -4.95303672e+01 | -7.68183372e+00 -1.51533347e+01 -4.95303672e+01 6 -1.12794609e+01 1.72276998e+01 5.13820381e+01 | -1.12794609e+01 1.72276998e+01 5.13820381e+01 7 1.17542655e+01 -2.18781536e+01 4.79004733e+01 | 1.17542655e+01 -2.18781536e+01 4.79004733e+01 8 7.20702903e+00 1.98037885e+01 -4.97521442e+01 | 7.20702903e+00 1.98037885e+01 -4.97521442e+01 9 -7.68183372e+00 -1.51533347e+01 -4.95303672e+01 | -7.68183372e+00 -1.51533347e+01 -4.95303672e+01 10 -1.12794609e+01 1.72276998e+01 5.13820381e+01 | -1.12794609e+01 1.72276998e+01 5.13820381e+01 11 1.17542655e+01 -2.18781536e+01 4.79004733e+01 | 1.17542655e+01 -2.18781536e+01 4.79004733e+01 12 7.20702903e+00 1.98037885e+01 -4.97521442e+01 | 7.20702903e+00 1.98037885e+01 -4.97521442e+01 13 -7.68183372e+00 -1.51533347e+01 -4.95303672e+01 | -7.68183372e+00 -1.51533347e+01 -4.95303672e+01 14 -1.12794609e+01 1.72276998e+01 5.13820381e+01 | -1.12794609e+01 1.72276998e+01 5.13820381e+01 15 1.17542655e+01 -2.18781536e+01 4.79004733e+01 | 1.17542655e+01 -2.18781536e+01 4.79004733e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = TFT (Configuration in file "config-Nb-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)) = 279.3501356091331 2^p V(r_1,...,r_N) = 279.3501356091331 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 -1.83821250e+01 -4.13030339e+01 -1.30412760e+01 | -1.83821250e+01 -4.13030339e+01 -1.30412760e+01 1 1.96544102e+01 4.90061319e+01 -1.51936808e+01 | 1.96544102e+01 4.90061319e+01 -1.51936808e+01 2 2.27349995e+01 -5.10501176e+01 1.21221168e+01 | 2.27349995e+01 -5.10501176e+01 1.21221168e+01 3 -2.40072847e+01 4.33470195e+01 1.61128400e+01 | -2.40072847e+01 4.33470195e+01 1.61128400e+01 4 -1.83821250e+01 -4.13030339e+01 -1.30412760e+01 | -1.83821250e+01 -4.13030339e+01 -1.30412760e+01 5 1.96544102e+01 4.90061319e+01 -1.51936808e+01 | 1.96544102e+01 4.90061319e+01 -1.51936808e+01 6 2.27349995e+01 -5.10501176e+01 1.21221168e+01 | 2.27349995e+01 -5.10501176e+01 1.21221168e+01 7 -2.40072847e+01 4.33470195e+01 1.61128400e+01 | -2.40072847e+01 4.33470195e+01 1.61128400e+01 8 -1.83821250e+01 -4.13030339e+01 -1.30412760e+01 | -1.83821250e+01 -4.13030339e+01 -1.30412760e+01 9 1.96544102e+01 4.90061319e+01 -1.51936808e+01 | 1.96544102e+01 4.90061319e+01 -1.51936808e+01 10 2.27349995e+01 -5.10501176e+01 1.21221168e+01 | 2.27349995e+01 -5.10501176e+01 1.21221168e+01 11 -2.40072847e+01 4.33470195e+01 1.61128400e+01 | -2.40072847e+01 4.33470195e+01 1.61128400e+01 12 -1.83821250e+01 -4.13030339e+01 -1.30412760e+01 | -1.83821250e+01 -4.13030339e+01 -1.30412760e+01 13 1.96544102e+01 4.90061319e+01 -1.51936808e+01 | 1.96544102e+01 4.90061319e+01 -1.51936808e+01 14 2.27349995e+01 -5.10501176e+01 1.21221168e+01 | 2.27349995e+01 -5.10501176e+01 1.21221168e+01 15 -2.40072847e+01 4.33470195e+01 1.61128400e+01 | -2.40072847e+01 4.33470195e+01 1.61128400e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = TFF (Configuration in file "config-Nb-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)) = 111.4135500093033 2^p V(r_1,...,r_N) = 111.41355000930338 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 7.43745593e+00 -3.39667668e+01 -3.49526927e+01 | 7.43745593e+00 -3.39667668e+01 -3.49526927e+01 1 1.03362975e+00 4.94507276e+01 -3.71517218e+01 | 1.03362975e+00 4.94507276e+01 -3.71517218e+01 2 -3.12149834e+00 -4.13368708e+01 4.44753904e+01 | -3.12149834e+00 -4.13368708e+01 4.44753904e+01 3 -5.34958734e+00 2.58529101e+01 2.76290242e+01 | -5.34958734e+00 2.58529101e+01 2.76290242e+01 4 7.43745593e+00 -3.39667668e+01 -3.49526927e+01 | 7.43745593e+00 -3.39667668e+01 -3.49526927e+01 5 1.03362975e+00 4.94507276e+01 -3.71517218e+01 | 1.03362975e+00 4.94507276e+01 -3.71517218e+01 6 -3.12149834e+00 -4.13368708e+01 4.44753904e+01 | -3.12149834e+00 -4.13368708e+01 4.44753904e+01 7 -5.34958734e+00 2.58529101e+01 2.76290242e+01 | -5.34958734e+00 2.58529101e+01 2.76290242e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = FTT (Configuration in file "config-Nb-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)) = 190.41209905468347 2^p V(r_1,...,r_N) = 190.41209905468347 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 -3.07796322e+01 -7.42706103e+00 -4.36523152e+00 | -3.07796322e+01 -7.42706103e+00 -4.36523152e+00 1 3.26524627e+01 6.91878572e+00 -3.43366644e+00 | 3.26524627e+01 6.91878572e+00 -3.43366644e+00 2 2.62730471e+01 -7.00519635e+00 3.30071063e+00 | 2.62730471e+01 -7.00519635e+00 3.30071063e+00 3 -2.81458776e+01 7.51347165e+00 4.49818732e+00 | -2.81458776e+01 7.51347165e+00 4.49818732e+00 4 -3.07796322e+01 -7.42706103e+00 -4.36523152e+00 | -3.07796322e+01 -7.42706103e+00 -4.36523152e+00 5 3.26524627e+01 6.91878572e+00 -3.43366644e+00 | 3.26524627e+01 6.91878572e+00 -3.43366644e+00 6 2.62730471e+01 -7.00519635e+00 3.30071063e+00 | 2.62730471e+01 -7.00519635e+00 3.30071063e+00 7 -2.81458776e+01 7.51347165e+00 4.49818732e+00 | -2.81458776e+01 7.51347165e+00 4.49818732e+00 8 -3.07796322e+01 -7.42706103e+00 -4.36523152e+00 | -3.07796322e+01 -7.42706103e+00 -4.36523152e+00 9 3.26524627e+01 6.91878572e+00 -3.43366644e+00 | 3.26524627e+01 6.91878572e+00 -3.43366644e+00 10 2.62730471e+01 -7.00519635e+00 3.30071063e+00 | 2.62730471e+01 -7.00519635e+00 3.30071063e+00 11 -2.81458776e+01 7.51347165e+00 4.49818732e+00 | -2.81458776e+01 7.51347165e+00 4.49818732e+00 12 -3.07796322e+01 -7.42706103e+00 -4.36523152e+00 | -3.07796322e+01 -7.42706103e+00 -4.36523152e+00 13 3.26524627e+01 6.91878572e+00 -3.43366644e+00 | 3.26524627e+01 6.91878572e+00 -3.43366644e+00 14 2.62730471e+01 -7.00519635e+00 3.30071063e+00 | 2.62730471e+01 -7.00519635e+00 3.30071063e+00 15 -2.81458776e+01 7.51347165e+00 4.49818732e+00 | -2.81458776e+01 7.51347165e+00 4.49818732e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = FTF (Configuration in file "config-Nb-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)) = 142.49663349818312 2^p V(r_1,...,r_N) = 142.4966334981831 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 -4.75407960e+01 4.89454379e+00 -4.86371615e+01 | -4.75407960e+01 4.89454379e+00 -4.86371615e+01 1 5.15158718e+01 -1.01770763e+00 -4.45323843e+01 | 5.15158718e+01 -1.01770763e+00 -4.45323843e+01 2 4.77811245e+01 1.03613178e+00 4.83752718e+01 | 4.77811245e+01 1.03613178e+00 4.83752718e+01 3 -5.17562004e+01 -4.91296794e+00 4.47942740e+01 | -5.17562004e+01 -4.91296794e+00 4.47942740e+01 4 -4.75407960e+01 4.89454379e+00 -4.86371615e+01 | -4.75407960e+01 4.89454379e+00 -4.86371615e+01 5 5.15158718e+01 -1.01770763e+00 -4.45323843e+01 | 5.15158718e+01 -1.01770763e+00 -4.45323843e+01 6 4.77811245e+01 1.03613178e+00 4.83752718e+01 | 4.77811245e+01 1.03613178e+00 4.83752718e+01 7 -5.17562004e+01 -4.91296794e+00 4.47942740e+01 | -5.17562004e+01 -4.91296794e+00 4.47942740e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = FFT (Configuration in file "config-Nb-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)) = 95.75338605232346 2^p V(r_1,...,r_N) = 95.75338605232344 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 -3.23578612e+01 -3.82058651e+01 7.60150189e+00 | -3.23578612e+01 -3.82058651e+01 7.60150189e+00 1 3.74097783e+01 3.42860026e+01 9.97870955e+00 | 3.74097783e+01 3.42860026e+01 9.97870955e+00 2 2.75741807e+01 -2.63872256e+01 -7.31166919e+00 | 2.75741807e+01 -2.63872256e+01 -7.31166919e+00 3 -3.26260978e+01 3.03070882e+01 -1.02685422e+01 | -3.26260978e+01 3.03070882e+01 -1.02685422e+01 4 -3.23578612e+01 -3.82058651e+01 7.60150189e+00 | -3.23578612e+01 -3.82058651e+01 7.60150189e+00 5 3.74097783e+01 3.42860026e+01 9.97870955e+00 | 3.74097783e+01 3.42860026e+01 9.97870955e+00 6 2.75741807e+01 -2.63872256e+01 -7.31166919e+00 | 2.75741807e+01 -2.63872256e+01 -7.31166919e+00 7 -3.26260978e+01 3.03070882e+01 -1.02685422e+01 | -3.26260978e+01 3.03070882e+01 -1.02685422e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = TTT (Configuration in file "config-Ta-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)) = 1258.406211748753 2^p V(r_1,...,r_N) = 1258.4062117487526 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 -1.28952657e+01 7.89567730e+00 4.58398395e+00 | -1.28952657e+01 7.89567730e+00 4.58398395e+00 1 1.13073672e+01 -9.31300002e+00 8.52971411e+00 | 1.13073672e+01 -9.31300002e+00 8.52971411e+00 2 1.11016312e+01 7.37778342e+00 -1.01807134e+01 | 1.11016312e+01 7.37778342e+00 -1.01807134e+01 3 -9.51373268e+00 -5.96046071e+00 -2.93298469e+00 | -9.51373268e+00 -5.96046071e+00 -2.93298469e+00 4 -1.28952657e+01 7.89567730e+00 4.58398395e+00 | -1.28952657e+01 7.89567730e+00 4.58398395e+00 5 1.13073672e+01 -9.31300002e+00 8.52971411e+00 | 1.13073672e+01 -9.31300002e+00 8.52971411e+00 6 1.11016312e+01 7.37778342e+00 -1.01807134e+01 | 1.11016312e+01 7.37778342e+00 -1.01807134e+01 7 -9.51373268e+00 -5.96046071e+00 -2.93298469e+00 | -9.51373268e+00 -5.96046071e+00 -2.93298469e+00 8 -1.28952657e+01 7.89567730e+00 4.58398395e+00 | -1.28952657e+01 7.89567730e+00 4.58398395e+00 9 1.13073672e+01 -9.31300002e+00 8.52971411e+00 | 1.13073672e+01 -9.31300002e+00 8.52971411e+00 10 1.11016312e+01 7.37778342e+00 -1.01807134e+01 | 1.11016312e+01 7.37778342e+00 -1.01807134e+01 11 -9.51373268e+00 -5.96046071e+00 -2.93298469e+00 | -9.51373268e+00 -5.96046071e+00 -2.93298469e+00 12 -1.28952657e+01 7.89567730e+00 4.58398395e+00 | -1.28952657e+01 7.89567730e+00 4.58398395e+00 13 1.13073672e+01 -9.31300002e+00 8.52971411e+00 | 1.13073672e+01 -9.31300002e+00 8.52971411e+00 14 1.11016312e+01 7.37778342e+00 -1.01807134e+01 | 1.11016312e+01 7.37778342e+00 -1.01807134e+01 15 -9.51373268e+00 -5.96046071e+00 -2.93298469e+00 | -9.51373268e+00 -5.96046071e+00 -2.93298469e+00 16 -1.28952657e+01 7.89567730e+00 4.58398395e+00 | -1.28952657e+01 7.89567730e+00 4.58398395e+00 17 1.13073672e+01 -9.31300002e+00 8.52971411e+00 | 1.13073672e+01 -9.31300002e+00 8.52971411e+00 18 1.11016312e+01 7.37778342e+00 -1.01807134e+01 | 1.11016312e+01 7.37778342e+00 -1.01807134e+01 19 -9.51373268e+00 -5.96046071e+00 -2.93298469e+00 | -9.51373268e+00 -5.96046071e+00 -2.93298469e+00 20 -1.28952657e+01 7.89567730e+00 4.58398395e+00 | -1.28952657e+01 7.89567730e+00 4.58398395e+00 21 1.13073672e+01 -9.31300002e+00 8.52971411e+00 | 1.13073672e+01 -9.31300002e+00 8.52971411e+00 22 1.11016312e+01 7.37778342e+00 -1.01807134e+01 | 1.11016312e+01 7.37778342e+00 -1.01807134e+01 23 -9.51373268e+00 -5.96046071e+00 -2.93298469e+00 | -9.51373268e+00 -5.96046071e+00 -2.93298469e+00 24 -1.28952657e+01 7.89567730e+00 4.58398395e+00 | -1.28952657e+01 7.89567730e+00 4.58398395e+00 25 1.13073672e+01 -9.31300002e+00 8.52971411e+00 | 1.13073672e+01 -9.31300002e+00 8.52971411e+00 26 1.11016312e+01 7.37778342e+00 -1.01807134e+01 | 1.11016312e+01 7.37778342e+00 -1.01807134e+01 27 -9.51373268e+00 -5.96046071e+00 -2.93298469e+00 | -9.51373268e+00 -5.96046071e+00 -2.93298469e+00 28 -1.28952657e+01 7.89567730e+00 4.58398395e+00 | -1.28952657e+01 7.89567730e+00 4.58398395e+00 29 1.13073672e+01 -9.31300002e+00 8.52971411e+00 | 1.13073672e+01 -9.31300002e+00 8.52971411e+00 30 1.11016312e+01 7.37778342e+00 -1.01807134e+01 | 1.11016312e+01 7.37778342e+00 -1.01807134e+01 31 -9.51373268e+00 -5.96046071e+00 -2.93298469e+00 | -9.51373268e+00 -5.96046071e+00 -2.93298469e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = TTF (Configuration in file "config-Ta-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)) = 194.28908337845945 2^p V(r_1,...,r_N) = 194.2890833784595 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 5.40512251e+00 -1.11987041e+01 -2.84186716e+01 | 5.40512251e+00 -1.11987041e+01 -2.84186716e+01 1 -4.99589227e+00 7.94481236e+00 -3.17322295e+01 | -4.99589227e+00 7.94481236e+00 -3.17322295e+01 2 -7.29827919e+00 -6.65806484e+00 3.37179361e+01 | -7.29827919e+00 -6.65806484e+00 3.37179361e+01 3 6.88904895e+00 9.91195658e+00 2.64329650e+01 | 6.88904895e+00 9.91195658e+00 2.64329650e+01 4 5.40512251e+00 -1.11987041e+01 -2.84186716e+01 | 5.40512251e+00 -1.11987041e+01 -2.84186716e+01 5 -4.99589227e+00 7.94481236e+00 -3.17322295e+01 | -4.99589227e+00 7.94481236e+00 -3.17322295e+01 6 -7.29827919e+00 -6.65806484e+00 3.37179361e+01 | -7.29827919e+00 -6.65806484e+00 3.37179361e+01 7 6.88904895e+00 9.91195658e+00 2.64329650e+01 | 6.88904895e+00 9.91195658e+00 2.64329650e+01 8 5.40512251e+00 -1.11987041e+01 -2.84186716e+01 | 5.40512251e+00 -1.11987041e+01 -2.84186716e+01 9 -4.99589227e+00 7.94481236e+00 -3.17322295e+01 | -4.99589227e+00 7.94481236e+00 -3.17322295e+01 10 -7.29827919e+00 -6.65806484e+00 3.37179361e+01 | -7.29827919e+00 -6.65806484e+00 3.37179361e+01 11 6.88904895e+00 9.91195658e+00 2.64329650e+01 | 6.88904895e+00 9.91195658e+00 2.64329650e+01 12 5.40512251e+00 -1.11987041e+01 -2.84186716e+01 | 5.40512251e+00 -1.11987041e+01 -2.84186716e+01 13 -4.99589227e+00 7.94481236e+00 -3.17322295e+01 | -4.99589227e+00 7.94481236e+00 -3.17322295e+01 14 -7.29827919e+00 -6.65806484e+00 3.37179361e+01 | -7.29827919e+00 -6.65806484e+00 3.37179361e+01 15 6.88904895e+00 9.91195658e+00 2.64329650e+01 | 6.88904895e+00 9.91195658e+00 2.64329650e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = TFT (Configuration in file "config-Ta-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)) = 223.7224396323571 2^p V(r_1,...,r_N) = 223.72243963235715 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 -6.89134131e+00 -3.31581939e+01 2.24067419e+00 | -6.89134131e+00 -3.31581939e+01 2.24067419e+00 1 1.05095334e+00 3.61146436e+01 5.27569518e+00 | 1.05095334e+00 3.61146436e+01 5.27569518e+00 2 6.29881105e+00 -3.61410768e+01 -2.07088729e+00 | 6.29881105e+00 -3.61410768e+01 -2.07088729e+00 3 -4.58423078e-01 3.31846271e+01 -5.44548208e+00 | -4.58423078e-01 3.31846271e+01 -5.44548208e+00 4 -6.89134131e+00 -3.31581939e+01 2.24067419e+00 | -6.89134131e+00 -3.31581939e+01 2.24067419e+00 5 1.05095334e+00 3.61146436e+01 5.27569518e+00 | 1.05095334e+00 3.61146436e+01 5.27569518e+00 6 6.29881105e+00 -3.61410768e+01 -2.07088729e+00 | 6.29881105e+00 -3.61410768e+01 -2.07088729e+00 7 -4.58423078e-01 3.31846271e+01 -5.44548208e+00 | -4.58423078e-01 3.31846271e+01 -5.44548208e+00 8 -6.89134131e+00 -3.31581939e+01 2.24067419e+00 | -6.89134131e+00 -3.31581939e+01 2.24067419e+00 9 1.05095334e+00 3.61146436e+01 5.27569518e+00 | 1.05095334e+00 3.61146436e+01 5.27569518e+00 10 6.29881105e+00 -3.61410768e+01 -2.07088729e+00 | 6.29881105e+00 -3.61410768e+01 -2.07088729e+00 11 -4.58423078e-01 3.31846271e+01 -5.44548208e+00 | -4.58423078e-01 3.31846271e+01 -5.44548208e+00 12 -6.89134131e+00 -3.31581939e+01 2.24067419e+00 | -6.89134131e+00 -3.31581939e+01 2.24067419e+00 13 1.05095334e+00 3.61146436e+01 5.27569518e+00 | 1.05095334e+00 3.61146436e+01 5.27569518e+00 14 6.29881105e+00 -3.61410768e+01 -2.07088729e+00 | 6.29881105e+00 -3.61410768e+01 -2.07088729e+00 15 -4.58423078e-01 3.31846271e+01 -5.44548208e+00 | -4.58423078e-01 3.31846271e+01 -5.44548208e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = TFF (Configuration in file "config-Ta-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)) = 137.2567298405056 2^p V(r_1,...,r_N) = 137.2567298405056 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 -7.34591241e+00 -4.70868322e+01 -4.55007645e+01 | -7.34591241e+00 -4.70868322e+01 -4.55007645e+01 1 1.14950625e+01 4.16324415e+01 -4.46648749e+01 | 1.14950625e+01 4.16324415e+01 -4.46648749e+01 2 6.32927839e+00 -4.07043942e+01 4.11642665e+01 | 6.32927839e+00 -4.07043942e+01 4.11642665e+01 3 -1.04784285e+01 4.61587849e+01 4.90013729e+01 | -1.04784285e+01 4.61587849e+01 4.90013729e+01 4 -7.34591241e+00 -4.70868322e+01 -4.55007645e+01 | -7.34591241e+00 -4.70868322e+01 -4.55007645e+01 5 1.14950625e+01 4.16324415e+01 -4.46648749e+01 | 1.14950625e+01 4.16324415e+01 -4.46648749e+01 6 6.32927839e+00 -4.07043942e+01 4.11642665e+01 | 6.32927839e+00 -4.07043942e+01 4.11642665e+01 7 -1.04784285e+01 4.61587849e+01 4.90013729e+01 | -1.04784285e+01 4.61587849e+01 4.90013729e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = FTT (Configuration in file "config-Ta-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)) = 368.14859073464856 2^p V(r_1,...,r_N) = 368.14859073464845 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 -6.01832509e+01 -2.61672534e+01 -1.79957313e+01 | -6.01832509e+01 -2.61672534e+01 -1.79957313e+01 1 5.92238763e+01 2.51091175e+01 -2.31364837e+01 | 5.92238763e+01 2.51091175e+01 -2.31364837e+01 2 6.24406937e+01 -2.85733127e+01 1.87484020e+01 | 6.24406937e+01 -2.85733127e+01 1.87484020e+01 3 -6.14813190e+01 2.96314485e+01 2.23838129e+01 | -6.14813190e+01 2.96314485e+01 2.23838129e+01 4 -6.01832509e+01 -2.61672534e+01 -1.79957313e+01 | -6.01832509e+01 -2.61672534e+01 -1.79957313e+01 5 5.92238763e+01 2.51091175e+01 -2.31364837e+01 | 5.92238763e+01 2.51091175e+01 -2.31364837e+01 6 6.24406937e+01 -2.85733127e+01 1.87484020e+01 | 6.24406937e+01 -2.85733127e+01 1.87484020e+01 7 -6.14813190e+01 2.96314485e+01 2.23838129e+01 | -6.14813190e+01 2.96314485e+01 2.23838129e+01 8 -6.01832509e+01 -2.61672534e+01 -1.79957313e+01 | -6.01832509e+01 -2.61672534e+01 -1.79957313e+01 9 5.92238763e+01 2.51091175e+01 -2.31364837e+01 | 5.92238763e+01 2.51091175e+01 -2.31364837e+01 10 6.24406937e+01 -2.85733127e+01 1.87484020e+01 | 6.24406937e+01 -2.85733127e+01 1.87484020e+01 11 -6.14813190e+01 2.96314485e+01 2.23838129e+01 | -6.14813190e+01 2.96314485e+01 2.23838129e+01 12 -6.01832509e+01 -2.61672534e+01 -1.79957313e+01 | -6.01832509e+01 -2.61672534e+01 -1.79957313e+01 13 5.92238763e+01 2.51091175e+01 -2.31364837e+01 | 5.92238763e+01 2.51091175e+01 -2.31364837e+01 14 6.24406937e+01 -2.85733127e+01 1.87484020e+01 | 6.24406937e+01 -2.85733127e+01 1.87484020e+01 15 -6.14813190e+01 2.96314485e+01 2.23838129e+01 | -6.14813190e+01 2.96314485e+01 2.23838129e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = FTF (Configuration in file "config-Ta-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)) = 71.86358464354448 2^p V(r_1,...,r_N) = 71.86358464354447 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 -1.96206318e+01 6.20304599e+00 -2.38248484e+01 | -1.96206318e+01 6.20304599e+00 -2.38248484e+01 1 2.52773418e+01 -2.60170443e-01 -2.12396585e+01 | 2.52773418e+01 -2.60170443e-01 -2.12396585e+01 2 1.99435143e+01 -4.78645482e+00 2.20475294e+01 | 1.99435143e+01 -4.78645482e+00 2.20475294e+01 3 -2.56002244e+01 -1.15642073e+00 2.30169775e+01 | -2.56002244e+01 -1.15642073e+00 2.30169775e+01 4 -1.96206318e+01 6.20304599e+00 -2.38248484e+01 | -1.96206318e+01 6.20304599e+00 -2.38248484e+01 5 2.52773418e+01 -2.60170443e-01 -2.12396585e+01 | 2.52773418e+01 -2.60170443e-01 -2.12396585e+01 6 1.99435143e+01 -4.78645482e+00 2.20475294e+01 | 1.99435143e+01 -4.78645482e+00 2.20475294e+01 7 -2.56002244e+01 -1.15642073e+00 2.30169775e+01 | -2.56002244e+01 -1.15642073e+00 2.30169775e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = FFT (Configuration in file "config-Ta-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)) = 102.83961886214797 2^p V(r_1,...,r_N) = 102.83961886214794 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 -3.89380895e+01 -2.40880327e+01 -1.37122157e+01 | -3.89380895e+01 -2.40880327e+01 -1.37122157e+01 1 3.64302791e+01 2.81288537e+01 -1.32528852e+01 | 3.64302791e+01 2.81288537e+01 -1.32528852e+01 2 2.73985165e+01 -3.73716923e+01 1.72673576e+01 | 2.73985165e+01 -3.73716923e+01 1.72673576e+01 3 -2.48907060e+01 3.33308713e+01 9.69774328e+00 | -2.48907060e+01 3.33308713e+01 9.69774328e+00 4 -3.89380895e+01 -2.40880327e+01 -1.37122157e+01 | -3.89380895e+01 -2.40880327e+01 -1.37122157e+01 5 3.64302791e+01 2.81288537e+01 -1.32528852e+01 | 3.64302791e+01 2.81288537e+01 -1.32528852e+01 6 2.73985165e+01 -3.73716923e+01 1.72673576e+01 | 2.73985165e+01 -3.73716923e+01 1.72673576e+01 7 -2.48907060e+01 3.33308713e+01 9.69774328e+00 | -2.48907060e+01 3.33308713e+01 9.69774328e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = TTT (Configuration in file "config-W-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)) = 1244.0366453128659 2^p V(r_1,...,r_N) = 1244.0366453128654 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 -4.15960667e+00 -9.64207945e+00 -1.79373051e-01 | -4.15960667e+00 -9.64207945e+00 -1.79373051e-01 1 -2.35790336e-01 6.43623989e+00 6.68264869e-01 | -2.35790336e-01 6.43623989e+00 6.68264869e-01 2 9.69668650e+00 8.17004750e-01 1.17255029e-02 | 9.69668650e+00 8.17004750e-01 1.17255029e-02 3 -5.30128949e+00 2.38883480e+00 -5.00617321e-01 | -5.30128949e+00 2.38883480e+00 -5.00617321e-01 4 -4.15960667e+00 -9.64207945e+00 -1.79373051e-01 | -4.15960667e+00 -9.64207945e+00 -1.79373051e-01 5 -2.35790336e-01 6.43623989e+00 6.68264869e-01 | -2.35790336e-01 6.43623989e+00 6.68264869e-01 6 9.69668650e+00 8.17004750e-01 1.17255029e-02 | 9.69668650e+00 8.17004750e-01 1.17255029e-02 7 -5.30128949e+00 2.38883480e+00 -5.00617321e-01 | -5.30128949e+00 2.38883480e+00 -5.00617321e-01 8 -4.15960667e+00 -9.64207945e+00 -1.79373051e-01 | -4.15960667e+00 -9.64207945e+00 -1.79373051e-01 9 -2.35790336e-01 6.43623989e+00 6.68264869e-01 | -2.35790336e-01 6.43623989e+00 6.68264869e-01 10 9.69668650e+00 8.17004750e-01 1.17255029e-02 | 9.69668650e+00 8.17004750e-01 1.17255029e-02 11 -5.30128949e+00 2.38883480e+00 -5.00617321e-01 | -5.30128949e+00 2.38883480e+00 -5.00617321e-01 12 -4.15960667e+00 -9.64207945e+00 -1.79373051e-01 | -4.15960667e+00 -9.64207945e+00 -1.79373051e-01 13 -2.35790336e-01 6.43623989e+00 6.68264869e-01 | -2.35790336e-01 6.43623989e+00 6.68264869e-01 14 9.69668650e+00 8.17004750e-01 1.17255029e-02 | 9.69668650e+00 8.17004750e-01 1.17255029e-02 15 -5.30128949e+00 2.38883480e+00 -5.00617321e-01 | -5.30128949e+00 2.38883480e+00 -5.00617321e-01 16 -4.15960667e+00 -9.64207945e+00 -1.79373051e-01 | -4.15960667e+00 -9.64207945e+00 -1.79373051e-01 17 -2.35790336e-01 6.43623989e+00 6.68264869e-01 | -2.35790336e-01 6.43623989e+00 6.68264869e-01 18 9.69668650e+00 8.17004750e-01 1.17255029e-02 | 9.69668650e+00 8.17004750e-01 1.17255029e-02 19 -5.30128949e+00 2.38883480e+00 -5.00617321e-01 | -5.30128949e+00 2.38883480e+00 -5.00617321e-01 20 -4.15960667e+00 -9.64207945e+00 -1.79373051e-01 | -4.15960667e+00 -9.64207945e+00 -1.79373051e-01 21 -2.35790336e-01 6.43623989e+00 6.68264869e-01 | -2.35790336e-01 6.43623989e+00 6.68264869e-01 22 9.69668650e+00 8.17004750e-01 1.17255029e-02 | 9.69668650e+00 8.17004750e-01 1.17255029e-02 23 -5.30128949e+00 2.38883480e+00 -5.00617321e-01 | -5.30128949e+00 2.38883480e+00 -5.00617321e-01 24 -4.15960667e+00 -9.64207945e+00 -1.79373051e-01 | -4.15960667e+00 -9.64207945e+00 -1.79373051e-01 25 -2.35790336e-01 6.43623989e+00 6.68264869e-01 | -2.35790336e-01 6.43623989e+00 6.68264869e-01 26 9.69668650e+00 8.17004750e-01 1.17255029e-02 | 9.69668650e+00 8.17004750e-01 1.17255029e-02 27 -5.30128949e+00 2.38883480e+00 -5.00617321e-01 | -5.30128949e+00 2.38883480e+00 -5.00617321e-01 28 -4.15960667e+00 -9.64207945e+00 -1.79373051e-01 | -4.15960667e+00 -9.64207945e+00 -1.79373051e-01 29 -2.35790336e-01 6.43623989e+00 6.68264869e-01 | -2.35790336e-01 6.43623989e+00 6.68264869e-01 30 9.69668650e+00 8.17004750e-01 1.17255029e-02 | 9.69668650e+00 8.17004750e-01 1.17255029e-02 31 -5.30128949e+00 2.38883480e+00 -5.00617321e-01 | -5.30128949e+00 2.38883480e+00 -5.00617321e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = TTF (Configuration in file "config-W-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)) = 218.25384389814928 2^p V(r_1,...,r_N) = 218.25384389814928 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 -1.20600936e+01 -5.99850019e+00 -3.13975923e+01 | -1.20600936e+01 -5.99850019e+00 -3.13975923e+01 1 1.30527515e+01 6.75542321e+00 -3.34284162e+01 | 1.30527515e+01 6.75542321e+00 -3.34284162e+01 2 1.03665751e+01 -4.60751233e+00 3.28308952e+01 | 1.03665751e+01 -4.60751233e+00 3.28308952e+01 3 -1.13592330e+01 3.85058931e+00 3.19951133e+01 | -1.13592330e+01 3.85058931e+00 3.19951133e+01 4 -1.20600936e+01 -5.99850019e+00 -3.13975923e+01 | -1.20600936e+01 -5.99850019e+00 -3.13975923e+01 5 1.30527515e+01 6.75542321e+00 -3.34284162e+01 | 1.30527515e+01 6.75542321e+00 -3.34284162e+01 6 1.03665751e+01 -4.60751233e+00 3.28308952e+01 | 1.03665751e+01 -4.60751233e+00 3.28308952e+01 7 -1.13592330e+01 3.85058931e+00 3.19951133e+01 | -1.13592330e+01 3.85058931e+00 3.19951133e+01 8 -1.20600936e+01 -5.99850019e+00 -3.13975923e+01 | -1.20600936e+01 -5.99850019e+00 -3.13975923e+01 9 1.30527515e+01 6.75542321e+00 -3.34284162e+01 | 1.30527515e+01 6.75542321e+00 -3.34284162e+01 10 1.03665751e+01 -4.60751233e+00 3.28308952e+01 | 1.03665751e+01 -4.60751233e+00 3.28308952e+01 11 -1.13592330e+01 3.85058931e+00 3.19951133e+01 | -1.13592330e+01 3.85058931e+00 3.19951133e+01 12 -1.20600936e+01 -5.99850019e+00 -3.13975923e+01 | -1.20600936e+01 -5.99850019e+00 -3.13975923e+01 13 1.30527515e+01 6.75542321e+00 -3.34284162e+01 | 1.30527515e+01 6.75542321e+00 -3.34284162e+01 14 1.03665751e+01 -4.60751233e+00 3.28308952e+01 | 1.03665751e+01 -4.60751233e+00 3.28308952e+01 15 -1.13592330e+01 3.85058931e+00 3.19951133e+01 | -1.13592330e+01 3.85058931e+00 3.19951133e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = TFT (Configuration in file "config-W-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)) = 256.2298583020361 2^p V(r_1,...,r_N) = 256.2298583020361 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 3.90075743e+00 -3.72907048e+01 -6.56865304e-01 | 3.90075743e+00 -3.72907048e+01 -6.56865304e-01 1 1.87745296e+00 3.64598996e+01 -6.23827091e+00 | 1.87745296e+00 3.64598996e+01 -6.23827091e+00 2 -3.26515371e+00 -3.67732719e+01 1.61231986e+00 | -3.26515371e+00 -3.67732719e+01 1.61231986e+00 3 -2.51305668e+00 3.76040771e+01 5.28281636e+00 | -2.51305668e+00 3.76040771e+01 5.28281636e+00 4 3.90075743e+00 -3.72907048e+01 -6.56865304e-01 | 3.90075743e+00 -3.72907048e+01 -6.56865304e-01 5 1.87745296e+00 3.64598996e+01 -6.23827091e+00 | 1.87745296e+00 3.64598996e+01 -6.23827091e+00 6 -3.26515371e+00 -3.67732719e+01 1.61231986e+00 | -3.26515371e+00 -3.67732719e+01 1.61231986e+00 7 -2.51305668e+00 3.76040771e+01 5.28281636e+00 | -2.51305668e+00 3.76040771e+01 5.28281636e+00 8 3.90075743e+00 -3.72907048e+01 -6.56865304e-01 | 3.90075743e+00 -3.72907048e+01 -6.56865304e-01 9 1.87745296e+00 3.64598996e+01 -6.23827091e+00 | 1.87745296e+00 3.64598996e+01 -6.23827091e+00 10 -3.26515371e+00 -3.67732719e+01 1.61231986e+00 | -3.26515371e+00 -3.67732719e+01 1.61231986e+00 11 -2.51305668e+00 3.76040771e+01 5.28281636e+00 | -2.51305668e+00 3.76040771e+01 5.28281636e+00 12 3.90075743e+00 -3.72907048e+01 -6.56865304e-01 | 3.90075743e+00 -3.72907048e+01 -6.56865304e-01 13 1.87745296e+00 3.64598996e+01 -6.23827091e+00 | 1.87745296e+00 3.64598996e+01 -6.23827091e+00 14 -3.26515371e+00 -3.67732719e+01 1.61231986e+00 | -3.26515371e+00 -3.67732719e+01 1.61231986e+00 15 -2.51305668e+00 3.76040771e+01 5.28281636e+00 | -2.51305668e+00 3.76040771e+01 5.28281636e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = TFF (Configuration in file "config-W-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)) = 108.23895144411165 2^p V(r_1,...,r_N) = 108.23895144411159 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 -1.02151876e+01 -3.66750230e+01 -3.16887145e+01 | -1.02151876e+01 -3.66750230e+01 -3.16887145e+01 1 9.39331158e+00 3.14343377e+01 -3.31786821e+01 | 9.39331158e+00 3.14343377e+01 -3.31786821e+01 2 1.12658670e+01 -2.85470541e+01 3.65353434e+01 | 1.12658670e+01 -2.85470541e+01 3.65353434e+01 3 -1.04439910e+01 3.37877393e+01 2.83320532e+01 | -1.04439910e+01 3.37877393e+01 2.83320532e+01 4 -1.02151876e+01 -3.66750230e+01 -3.16887145e+01 | -1.02151876e+01 -3.66750230e+01 -3.16887145e+01 5 9.39331158e+00 3.14343377e+01 -3.31786821e+01 | 9.39331158e+00 3.14343377e+01 -3.31786821e+01 6 1.12658670e+01 -2.85470541e+01 3.65353434e+01 | 1.12658670e+01 -2.85470541e+01 3.65353434e+01 7 -1.04439910e+01 3.37877393e+01 2.83320532e+01 | -1.04439910e+01 3.37877393e+01 2.83320532e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = FTT (Configuration in file "config-W-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)) = 311.5388326886913 2^p V(r_1,...,r_N) = 311.53883268869123 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 -4.14762926e+01 -1.67128924e+01 -1.50660585e+01 | -4.14762926e+01 -1.67128924e+01 -1.50660585e+01 1 4.65267274e+01 9.59832747e+00 -1.32260090e+01 | 4.65267274e+01 9.59832747e+00 -1.32260090e+01 2 3.02621490e+01 1.66960136e-02 1.06826152e+01 | 3.02621490e+01 1.66960136e-02 1.06826152e+01 3 -3.53125838e+01 7.09786888e+00 1.76094523e+01 | -3.53125838e+01 7.09786888e+00 1.76094523e+01 4 -4.14762926e+01 -1.67128924e+01 -1.50660585e+01 | -4.14762926e+01 -1.67128924e+01 -1.50660585e+01 5 4.65267274e+01 9.59832747e+00 -1.32260090e+01 | 4.65267274e+01 9.59832747e+00 -1.32260090e+01 6 3.02621490e+01 1.66960136e-02 1.06826152e+01 | 3.02621490e+01 1.66960136e-02 1.06826152e+01 7 -3.53125838e+01 7.09786888e+00 1.76094523e+01 | -3.53125838e+01 7.09786888e+00 1.76094523e+01 8 -4.14762926e+01 -1.67128924e+01 -1.50660585e+01 | -4.14762926e+01 -1.67128924e+01 -1.50660585e+01 9 4.65267274e+01 9.59832747e+00 -1.32260090e+01 | 4.65267274e+01 9.59832747e+00 -1.32260090e+01 10 3.02621490e+01 1.66960136e-02 1.06826152e+01 | 3.02621490e+01 1.66960136e-02 1.06826152e+01 11 -3.53125838e+01 7.09786888e+00 1.76094523e+01 | -3.53125838e+01 7.09786888e+00 1.76094523e+01 12 -4.14762926e+01 -1.67128924e+01 -1.50660585e+01 | -4.14762926e+01 -1.67128924e+01 -1.50660585e+01 13 4.65267274e+01 9.59832747e+00 -1.32260090e+01 | 4.65267274e+01 9.59832747e+00 -1.32260090e+01 14 3.02621490e+01 1.66960136e-02 1.06826152e+01 | 3.02621490e+01 1.66960136e-02 1.06826152e+01 15 -3.53125838e+01 7.09786888e+00 1.76094523e+01 | -3.53125838e+01 7.09786888e+00 1.76094523e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = FTF (Configuration in file "config-W-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)) = 116.48248399089942 2^p V(r_1,...,r_N) = 116.4824839908994 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 -3.53724709e+01 -1.10728014e+01 -3.76911786e+01 | -3.53724709e+01 -1.10728014e+01 -3.76911786e+01 1 3.58381942e+01 9.24558996e+00 -3.27836814e+01 | 3.58381942e+01 9.24558996e+00 -3.27836814e+01 2 3.02886703e+01 -9.30619040e+00 3.38396777e+01 | 3.02886703e+01 -9.30619040e+00 3.38396777e+01 3 -3.07543936e+01 1.11334019e+01 3.66351823e+01 | -3.07543936e+01 1.11334019e+01 3.66351823e+01 4 -3.53724709e+01 -1.10728014e+01 -3.76911786e+01 | -3.53724709e+01 -1.10728014e+01 -3.76911786e+01 5 3.58381942e+01 9.24558996e+00 -3.27836814e+01 | 3.58381942e+01 9.24558996e+00 -3.27836814e+01 6 3.02886703e+01 -9.30619040e+00 3.38396777e+01 | 3.02886703e+01 -9.30619040e+00 3.38396777e+01 7 -3.07543936e+01 1.11334019e+01 3.66351823e+01 | -3.07543936e+01 1.11334019e+01 3.66351823e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = FFT (Configuration in file "config-W-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)) = 93.81277946042454 2^p V(r_1,...,r_N) = 93.81277946042452 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 -2.63542004e+01 -2.86459003e+01 -1.41305676e+01 | -2.63542004e+01 -2.86459003e+01 -1.41305676e+01 1 2.25090020e+01 2.82346041e+01 -1.24319899e+01 | 2.25090020e+01 2.82346041e+01 -1.24319899e+01 2 3.37976977e+01 -2.78511811e+01 1.23038696e+01 | 3.37976977e+01 -2.78511811e+01 1.23038696e+01 3 -2.99524993e+01 2.82624773e+01 1.42586879e+01 | -2.99524993e+01 2.82624773e+01 1.42586879e+01 4 -2.63542004e+01 -2.86459003e+01 -1.41305676e+01 | -2.63542004e+01 -2.86459003e+01 -1.41305676e+01 5 2.25090020e+01 2.82346041e+01 -1.24319899e+01 | 2.25090020e+01 2.82346041e+01 -1.24319899e+01 6 3.37976977e+01 -2.78511811e+01 1.23038696e+01 | 3.37976977e+01 -2.78511811e+01 1.23038696e+01 7 -2.99524993e+01 2.82624773e+01 1.42586879e+01 | -2.99524993e+01 2.82624773e+01 1.42586879e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo Nb Ta W, PBC = TTT (Configuration in file "config-MoNbTaW-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)) = 1395.7115345715688 2^p V(r_1,...,r_N) = 1395.711534571569 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 -2.16754486e+00 -1.47436135e+00 5.21748737e+00 | -2.16754486e+00 -1.47436135e+00 5.21748737e+00 1 1.26900546e+00 1.85944758e+00 -1.67452358e-01 | 1.26900546e+00 1.85944758e+00 -1.67452358e-01 2 1.70601708e+00 -9.09969091e+00 -3.32213717e+00 | 1.70601708e+00 -9.09969091e+00 -3.32213717e+00 3 -8.07477677e-01 8.71460468e+00 -1.72789785e+00 | -8.07477677e-01 8.71460468e+00 -1.72789785e+00 4 -2.16754486e+00 -1.47436135e+00 5.21748737e+00 | -2.16754486e+00 -1.47436135e+00 5.21748737e+00 5 1.26900546e+00 1.85944758e+00 -1.67452358e-01 | 1.26900546e+00 1.85944758e+00 -1.67452358e-01 6 1.70601708e+00 -9.09969091e+00 -3.32213717e+00 | 1.70601708e+00 -9.09969091e+00 -3.32213717e+00 7 -8.07477677e-01 8.71460468e+00 -1.72789785e+00 | -8.07477677e-01 8.71460468e+00 -1.72789785e+00 8 -2.16754486e+00 -1.47436135e+00 5.21748737e+00 | -2.16754486e+00 -1.47436135e+00 5.21748737e+00 9 1.26900546e+00 1.85944758e+00 -1.67452358e-01 | 1.26900546e+00 1.85944758e+00 -1.67452358e-01 10 1.70601708e+00 -9.09969091e+00 -3.32213717e+00 | 1.70601708e+00 -9.09969091e+00 -3.32213717e+00 11 -8.07477677e-01 8.71460468e+00 -1.72789785e+00 | -8.07477677e-01 8.71460468e+00 -1.72789785e+00 12 -2.16754486e+00 -1.47436135e+00 5.21748737e+00 | -2.16754486e+00 -1.47436135e+00 5.21748737e+00 13 1.26900546e+00 1.85944758e+00 -1.67452358e-01 | 1.26900546e+00 1.85944758e+00 -1.67452358e-01 14 1.70601708e+00 -9.09969091e+00 -3.32213717e+00 | 1.70601708e+00 -9.09969091e+00 -3.32213717e+00 15 -8.07477677e-01 8.71460468e+00 -1.72789785e+00 | -8.07477677e-01 8.71460468e+00 -1.72789785e+00 16 -2.16754486e+00 -1.47436135e+00 5.21748737e+00 | -2.16754486e+00 -1.47436135e+00 5.21748737e+00 17 1.26900546e+00 1.85944758e+00 -1.67452358e-01 | 1.26900546e+00 1.85944758e+00 -1.67452358e-01 18 1.70601708e+00 -9.09969091e+00 -3.32213717e+00 | 1.70601708e+00 -9.09969091e+00 -3.32213717e+00 19 -8.07477677e-01 8.71460468e+00 -1.72789785e+00 | -8.07477677e-01 8.71460468e+00 -1.72789785e+00 20 -2.16754486e+00 -1.47436135e+00 5.21748737e+00 | -2.16754486e+00 -1.47436135e+00 5.21748737e+00 21 1.26900546e+00 1.85944758e+00 -1.67452358e-01 | 1.26900546e+00 1.85944758e+00 -1.67452358e-01 22 1.70601708e+00 -9.09969091e+00 -3.32213717e+00 | 1.70601708e+00 -9.09969091e+00 -3.32213717e+00 23 -8.07477677e-01 8.71460468e+00 -1.72789785e+00 | -8.07477677e-01 8.71460468e+00 -1.72789785e+00 24 -2.16754486e+00 -1.47436135e+00 5.21748737e+00 | -2.16754486e+00 -1.47436135e+00 5.21748737e+00 25 1.26900546e+00 1.85944758e+00 -1.67452358e-01 | 1.26900546e+00 1.85944758e+00 -1.67452358e-01 26 1.70601708e+00 -9.09969091e+00 -3.32213717e+00 | 1.70601708e+00 -9.09969091e+00 -3.32213717e+00 27 -8.07477677e-01 8.71460468e+00 -1.72789785e+00 | -8.07477677e-01 8.71460468e+00 -1.72789785e+00 28 -2.16754486e+00 -1.47436135e+00 5.21748737e+00 | -2.16754486e+00 -1.47436135e+00 5.21748737e+00 29 1.26900546e+00 1.85944758e+00 -1.67452358e-01 | 1.26900546e+00 1.85944758e+00 -1.67452358e-01 30 1.70601708e+00 -9.09969091e+00 -3.32213717e+00 | 1.70601708e+00 -9.09969091e+00 -3.32213717e+00 31 -8.07477677e-01 8.71460468e+00 -1.72789785e+00 | -8.07477677e-01 8.71460468e+00 -1.72789785e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo Nb Ta W, PBC = TTF (Configuration in file "config-MoNbTaW-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)) = 237.09438242068717 2^p V(r_1,...,r_N) = 237.09438242068714 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 1.31325490e+00 -4.71416832e+00 -3.54978504e+01 | 1.31325490e+00 -4.71416832e+00 -3.54978504e+01 1 -9.88391197e-01 4.20013458e+00 -3.45181351e+01 | -9.88391197e-01 4.20013458e+00 -3.45181351e+01 2 1.55681599e+00 5.00028706e-01 3.90495668e+01 | 1.55681599e+00 5.00028706e-01 3.90495668e+01 3 -1.88167969e+00 1.40050331e-02 3.09664187e+01 | -1.88167969e+00 1.40050331e-02 3.09664187e+01 4 1.31325490e+00 -4.71416832e+00 -3.54978504e+01 | 1.31325490e+00 -4.71416832e+00 -3.54978504e+01 5 -9.88391197e-01 4.20013458e+00 -3.45181351e+01 | -9.88391197e-01 4.20013458e+00 -3.45181351e+01 6 1.55681599e+00 5.00028706e-01 3.90495668e+01 | 1.55681599e+00 5.00028706e-01 3.90495668e+01 7 -1.88167969e+00 1.40050331e-02 3.09664187e+01 | -1.88167969e+00 1.40050331e-02 3.09664187e+01 8 1.31325490e+00 -4.71416832e+00 -3.54978504e+01 | 1.31325490e+00 -4.71416832e+00 -3.54978504e+01 9 -9.88391197e-01 4.20013458e+00 -3.45181351e+01 | -9.88391197e-01 4.20013458e+00 -3.45181351e+01 10 1.55681599e+00 5.00028706e-01 3.90495668e+01 | 1.55681599e+00 5.00028706e-01 3.90495668e+01 11 -1.88167969e+00 1.40050331e-02 3.09664187e+01 | -1.88167969e+00 1.40050331e-02 3.09664187e+01 12 1.31325490e+00 -4.71416832e+00 -3.54978504e+01 | 1.31325490e+00 -4.71416832e+00 -3.54978504e+01 13 -9.88391197e-01 4.20013458e+00 -3.45181351e+01 | -9.88391197e-01 4.20013458e+00 -3.45181351e+01 14 1.55681599e+00 5.00028706e-01 3.90495668e+01 | 1.55681599e+00 5.00028706e-01 3.90495668e+01 15 -1.88167969e+00 1.40050331e-02 3.09664187e+01 | -1.88167969e+00 1.40050331e-02 3.09664187e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo Nb Ta W, PBC = TFT (Configuration in file "config-MoNbTaW-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)) = 250.59565455042684 2^p V(r_1,...,r_N) = 250.59565455042684 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 7.81342232e+00 -3.32407865e+01 -9.16679772e+00 | 7.81342232e+00 -3.32407865e+01 -9.16679772e+00 1 -9.17776106e+00 3.99876833e+01 -4.61836401e+00 | -9.17776106e+00 3.99876833e+01 -4.61836401e+00 2 -1.40135455e+01 -3.92271651e+01 4.95687675e+00 | -1.40135455e+01 -3.92271651e+01 4.95687675e+00 3 1.53778843e+01 3.24802683e+01 8.82828498e+00 | 1.53778843e+01 3.24802683e+01 8.82828498e+00 4 7.81342232e+00 -3.32407865e+01 -9.16679772e+00 | 7.81342232e+00 -3.32407865e+01 -9.16679772e+00 5 -9.17776106e+00 3.99876833e+01 -4.61836401e+00 | -9.17776106e+00 3.99876833e+01 -4.61836401e+00 6 -1.40135455e+01 -3.92271651e+01 4.95687675e+00 | -1.40135455e+01 -3.92271651e+01 4.95687675e+00 7 1.53778843e+01 3.24802683e+01 8.82828498e+00 | 1.53778843e+01 3.24802683e+01 8.82828498e+00 8 7.81342232e+00 -3.32407865e+01 -9.16679772e+00 | 7.81342232e+00 -3.32407865e+01 -9.16679772e+00 9 -9.17776106e+00 3.99876833e+01 -4.61836401e+00 | -9.17776106e+00 3.99876833e+01 -4.61836401e+00 10 -1.40135455e+01 -3.92271651e+01 4.95687675e+00 | -1.40135455e+01 -3.92271651e+01 4.95687675e+00 11 1.53778843e+01 3.24802683e+01 8.82828498e+00 | 1.53778843e+01 3.24802683e+01 8.82828498e+00 12 7.81342232e+00 -3.32407865e+01 -9.16679772e+00 | 7.81342232e+00 -3.32407865e+01 -9.16679772e+00 13 -9.17776106e+00 3.99876833e+01 -4.61836401e+00 | -9.17776106e+00 3.99876833e+01 -4.61836401e+00 14 -1.40135455e+01 -3.92271651e+01 4.95687675e+00 | -1.40135455e+01 -3.92271651e+01 4.95687675e+00 15 1.53778843e+01 3.24802683e+01 8.82828498e+00 | 1.53778843e+01 3.24802683e+01 8.82828498e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo Nb Ta W, PBC = TFF (Configuration in file "config-MoNbTaW-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)) = 88.14230213461481 2^p V(r_1,...,r_N) = 88.1423021346148 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 4.01697645e+00 -3.60236822e+01 -2.62523010e+01 | 4.01697645e+00 -3.60236822e+01 -2.62523010e+01 1 -1.13760612e+01 2.24115844e+01 -2.60563316e+01 | -1.13760612e+01 2.24115844e+01 -2.60563316e+01 2 3.01407396e+00 -1.66247474e+01 1.99623667e+01 | 3.01407396e+00 -1.66247474e+01 1.99623667e+01 3 4.34501082e+00 3.02368452e+01 3.23462659e+01 | 4.34501082e+00 3.02368452e+01 3.23462659e+01 4 4.01697645e+00 -3.60236822e+01 -2.62523010e+01 | 4.01697645e+00 -3.60236822e+01 -2.62523010e+01 5 -1.13760612e+01 2.24115844e+01 -2.60563316e+01 | -1.13760612e+01 2.24115844e+01 -2.60563316e+01 6 3.01407396e+00 -1.66247474e+01 1.99623667e+01 | 3.01407396e+00 -1.66247474e+01 1.99623667e+01 7 4.34501082e+00 3.02368452e+01 3.23462659e+01 | 4.34501082e+00 3.02368452e+01 3.23462659e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo Nb Ta W, PBC = FTT (Configuration in file "config-MoNbTaW-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)) = 285.797281227595 2^p V(r_1,...,r_N) = 285.79728122759497 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 -4.48235376e+01 -6.94454331e+00 -1.72574253e+00 | -4.48235376e+01 -6.94454331e+00 -1.72574253e+00 1 4.22829879e+01 9.95348979e+00 -2.06220553e+00 | 4.22829879e+01 9.95348979e+00 -2.06220553e+00 2 4.03529166e+01 -1.01077139e+01 2.12811414e+00 | 4.03529166e+01 -1.01077139e+01 2.12811414e+00 3 -3.78123669e+01 7.09876737e+00 1.65983392e+00 | -3.78123669e+01 7.09876737e+00 1.65983392e+00 4 -4.48235376e+01 -6.94454331e+00 -1.72574253e+00 | -4.48235376e+01 -6.94454331e+00 -1.72574253e+00 5 4.22829879e+01 9.95348979e+00 -2.06220553e+00 | 4.22829879e+01 9.95348979e+00 -2.06220553e+00 6 4.03529166e+01 -1.01077139e+01 2.12811414e+00 | 4.03529166e+01 -1.01077139e+01 2.12811414e+00 7 -3.78123669e+01 7.09876737e+00 1.65983392e+00 | -3.78123669e+01 7.09876737e+00 1.65983392e+00 8 -4.48235376e+01 -6.94454331e+00 -1.72574253e+00 | -4.48235376e+01 -6.94454331e+00 -1.72574253e+00 9 4.22829879e+01 9.95348979e+00 -2.06220553e+00 | 4.22829879e+01 9.95348979e+00 -2.06220553e+00 10 4.03529166e+01 -1.01077139e+01 2.12811414e+00 | 4.03529166e+01 -1.01077139e+01 2.12811414e+00 11 -3.78123669e+01 7.09876737e+00 1.65983392e+00 | -3.78123669e+01 7.09876737e+00 1.65983392e+00 12 -4.48235376e+01 -6.94454331e+00 -1.72574253e+00 | -4.48235376e+01 -6.94454331e+00 -1.72574253e+00 13 4.22829879e+01 9.95348979e+00 -2.06220553e+00 | 4.22829879e+01 9.95348979e+00 -2.06220553e+00 14 4.03529166e+01 -1.01077139e+01 2.12811414e+00 | 4.03529166e+01 -1.01077139e+01 2.12811414e+00 15 -3.78123669e+01 7.09876737e+00 1.65983392e+00 | -3.78123669e+01 7.09876737e+00 1.65983392e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo Nb Ta W, PBC = FTF (Configuration in file "config-MoNbTaW-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)) = 120.86688732135235 2^p V(r_1,...,r_N) = 120.86688732135232 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 -4.42585036e+01 -1.44385812e+01 -3.81636458e+01 | -4.42585036e+01 -1.44385812e+01 -3.81636458e+01 1 3.93958789e+01 1.78726761e+01 -3.83642014e+01 | 3.93958789e+01 1.78726761e+01 -3.83642014e+01 2 3.64966219e+01 -1.45238732e+01 4.61302767e+01 | 3.64966219e+01 -1.45238732e+01 4.61302767e+01 3 -3.16339972e+01 1.10897782e+01 3.03975705e+01 | -3.16339972e+01 1.10897782e+01 3.03975705e+01 4 -4.42585036e+01 -1.44385812e+01 -3.81636458e+01 | -4.42585036e+01 -1.44385812e+01 -3.81636458e+01 5 3.93958789e+01 1.78726761e+01 -3.83642014e+01 | 3.93958789e+01 1.78726761e+01 -3.83642014e+01 6 3.64966219e+01 -1.45238732e+01 4.61302767e+01 | 3.64966219e+01 -1.45238732e+01 4.61302767e+01 7 -3.16339972e+01 1.10897782e+01 3.03975705e+01 | -3.16339972e+01 1.10897782e+01 3.03975705e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo Nb Ta W, PBC = FFT (Configuration in file "config-MoNbTaW-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)) = 116.36785583224217 2^p V(r_1,...,r_N) = 116.36785583224214 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 -4.49619842e+01 -3.30493356e+01 -1.36481055e+01 | -4.49619842e+01 -3.30493356e+01 -1.36481055e+01 1 3.45777846e+01 4.48481227e+01 -1.38317198e+01 | 3.45777846e+01 4.48481227e+01 -1.38317198e+01 2 3.72370229e+01 -3.93834057e+01 1.80675693e+01 | 3.72370229e+01 -3.93834057e+01 1.80675693e+01 3 -2.68528233e+01 2.75846187e+01 9.41225605e+00 | -2.68528233e+01 2.75846187e+01 9.41225605e+00 4 -4.49619842e+01 -3.30493356e+01 -1.36481055e+01 | -4.49619842e+01 -3.30493356e+01 -1.36481055e+01 5 3.45777846e+01 4.48481227e+01 -1.38317198e+01 | 3.45777846e+01 4.48481227e+01 -1.38317198e+01 6 3.72370229e+01 -3.93834057e+01 1.80675693e+01 | 3.72370229e+01 -3.93834057e+01 1.80675693e+01 7 -2.68528233e+01 2.75846187e+01 9.41225605e+00 | -2.68528233e+01 2.75846187e+01 9.41225605e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.