!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : MEAM_LAMMPS_KoShimLee_2011_NiH__MO_091278480940_001 Supported species : H Ni random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTT (Configuration in file "config-H-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)) = -4.773009198796463 2^p V(r_1,...,r_N) = -4.773009198796428 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 -7.97350977e-02 5.02651382e-01 1.66214430e-01 | -7.97350977e-02 5.02651382e-01 1.66214430e-01 1 6.77831158e-01 -6.64841622e-01 -2.27555575e-02 | 6.77831158e-01 -6.64841622e-01 -2.27555575e-02 2 -2.27655256e-01 -1.65184087e-01 3.96968701e-01 | -2.27655256e-01 -1.65184087e-01 3.96968701e-01 3 -3.70440804e-01 3.27374328e-01 -5.40427573e-01 | -3.70440804e-01 3.27374328e-01 -5.40427573e-01 4 -7.97350977e-02 5.02651382e-01 1.66214430e-01 | -7.97350977e-02 5.02651382e-01 1.66214430e-01 5 6.77831158e-01 -6.64841622e-01 -2.27555575e-02 | 6.77831158e-01 -6.64841622e-01 -2.27555575e-02 6 -2.27655256e-01 -1.65184087e-01 3.96968701e-01 | -2.27655256e-01 -1.65184087e-01 3.96968701e-01 7 -3.70440804e-01 3.27374328e-01 -5.40427573e-01 | -3.70440804e-01 3.27374328e-01 -5.40427573e-01 8 -7.97350977e-02 5.02651382e-01 1.66214430e-01 | -7.97350977e-02 5.02651382e-01 1.66214430e-01 9 6.77831158e-01 -6.64841622e-01 -2.27555575e-02 | 6.77831158e-01 -6.64841622e-01 -2.27555575e-02 10 -2.27655256e-01 -1.65184087e-01 3.96968701e-01 | -2.27655256e-01 -1.65184087e-01 3.96968701e-01 11 -3.70440804e-01 3.27374328e-01 -5.40427573e-01 | -3.70440804e-01 3.27374328e-01 -5.40427573e-01 12 -7.97350977e-02 5.02651382e-01 1.66214430e-01 | -7.97350977e-02 5.02651382e-01 1.66214430e-01 13 6.77831158e-01 -6.64841622e-01 -2.27555575e-02 | 6.77831158e-01 -6.64841622e-01 -2.27555575e-02 14 -2.27655256e-01 -1.65184087e-01 3.96968701e-01 | -2.27655256e-01 -1.65184087e-01 3.96968701e-01 15 -3.70440804e-01 3.27374328e-01 -5.40427573e-01 | -3.70440804e-01 3.27374328e-01 -5.40427573e-01 16 -7.97350977e-02 5.02651382e-01 1.66214430e-01 | -7.97350977e-02 5.02651382e-01 1.66214430e-01 17 6.77831158e-01 -6.64841622e-01 -2.27555575e-02 | 6.77831158e-01 -6.64841622e-01 -2.27555575e-02 18 -2.27655256e-01 -1.65184087e-01 3.96968701e-01 | -2.27655256e-01 -1.65184087e-01 3.96968701e-01 19 -3.70440804e-01 3.27374328e-01 -5.40427573e-01 | -3.70440804e-01 3.27374328e-01 -5.40427573e-01 20 -7.97350977e-02 5.02651382e-01 1.66214430e-01 | -7.97350977e-02 5.02651382e-01 1.66214430e-01 21 6.77831158e-01 -6.64841622e-01 -2.27555575e-02 | 6.77831158e-01 -6.64841622e-01 -2.27555575e-02 22 -2.27655256e-01 -1.65184087e-01 3.96968701e-01 | -2.27655256e-01 -1.65184087e-01 3.96968701e-01 23 -3.70440804e-01 3.27374328e-01 -5.40427573e-01 | -3.70440804e-01 3.27374328e-01 -5.40427573e-01 24 -7.97350977e-02 5.02651382e-01 1.66214430e-01 | -7.97350977e-02 5.02651382e-01 1.66214430e-01 25 6.77831158e-01 -6.64841622e-01 -2.27555575e-02 | 6.77831158e-01 -6.64841622e-01 -2.27555575e-02 26 -2.27655256e-01 -1.65184087e-01 3.96968701e-01 | -2.27655256e-01 -1.65184087e-01 3.96968701e-01 27 -3.70440804e-01 3.27374328e-01 -5.40427573e-01 | -3.70440804e-01 3.27374328e-01 -5.40427573e-01 28 -7.97350977e-02 5.02651382e-01 1.66214430e-01 | -7.97350977e-02 5.02651382e-01 1.66214430e-01 29 6.77831158e-01 -6.64841622e-01 -2.27555575e-02 | 6.77831158e-01 -6.64841622e-01 -2.27555575e-02 30 -2.27655256e-01 -1.65184087e-01 3.96968701e-01 | -2.27655256e-01 -1.65184087e-01 3.96968701e-01 31 -3.70440804e-01 3.27374328e-01 -5.40427573e-01 | -3.70440804e-01 3.27374328e-01 -5.40427573e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTF (Configuration in file "config-H-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)) = -2.8039420612897312 2^p V(r_1,...,r_N) = -2.8039420612897348 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 5.87748640e-01 7.38516076e-01 5.17720742e-02 | 5.87748640e-01 7.38516076e-01 5.17720742e-02 1 -5.56235272e-01 -1.02820038e+00 6.99021427e-01 | -5.56235272e-01 -1.02820038e+00 6.99021427e-01 2 -3.23815243e-01 4.14774679e-01 -3.01381439e-01 | -3.23815243e-01 4.14774679e-01 -3.01381439e-01 3 2.92301875e-01 -1.25090372e-01 -4.49412062e-01 | 2.92301875e-01 -1.25090372e-01 -4.49412062e-01 4 5.87748640e-01 7.38516076e-01 5.17720742e-02 | 5.87748640e-01 7.38516076e-01 5.17720742e-02 5 -5.56235272e-01 -1.02820038e+00 6.99021427e-01 | -5.56235272e-01 -1.02820038e+00 6.99021427e-01 6 -3.23815243e-01 4.14774679e-01 -3.01381439e-01 | -3.23815243e-01 4.14774679e-01 -3.01381439e-01 7 2.92301875e-01 -1.25090372e-01 -4.49412062e-01 | 2.92301875e-01 -1.25090372e-01 -4.49412062e-01 8 5.87748640e-01 7.38516076e-01 5.17720742e-02 | 5.87748640e-01 7.38516076e-01 5.17720742e-02 9 -5.56235272e-01 -1.02820038e+00 6.99021427e-01 | -5.56235272e-01 -1.02820038e+00 6.99021427e-01 10 -3.23815243e-01 4.14774679e-01 -3.01381439e-01 | -3.23815243e-01 4.14774679e-01 -3.01381439e-01 11 2.92301875e-01 -1.25090372e-01 -4.49412062e-01 | 2.92301875e-01 -1.25090372e-01 -4.49412062e-01 12 5.87748640e-01 7.38516076e-01 5.17720742e-02 | 5.87748640e-01 7.38516076e-01 5.17720742e-02 13 -5.56235272e-01 -1.02820038e+00 6.99021427e-01 | -5.56235272e-01 -1.02820038e+00 6.99021427e-01 14 -3.23815243e-01 4.14774679e-01 -3.01381439e-01 | -3.23815243e-01 4.14774679e-01 -3.01381439e-01 15 2.92301875e-01 -1.25090372e-01 -4.49412062e-01 | 2.92301875e-01 -1.25090372e-01 -4.49412062e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFT (Configuration in file "config-H-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)) = -2.700129204752155 2^p V(r_1,...,r_N) = -2.7001292047521543 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 2.23711413e-01 4.53155875e-01 -3.19948807e-01 | 2.23711413e-01 4.53155875e-01 -3.19948807e-01 1 -3.42183246e-01 -6.20804845e-01 -3.87535133e-01 | -3.42183246e-01 -6.20804845e-01 -3.87535133e-01 2 -9.90499075e-01 6.73380158e-01 8.64362634e-01 | -9.90499075e-01 6.73380158e-01 8.64362634e-01 3 1.10897091e+00 -5.05731187e-01 -1.56878694e-01 | 1.10897091e+00 -5.05731187e-01 -1.56878694e-01 4 2.23711413e-01 4.53155875e-01 -3.19948807e-01 | 2.23711413e-01 4.53155875e-01 -3.19948807e-01 5 -3.42183246e-01 -6.20804845e-01 -3.87535133e-01 | -3.42183246e-01 -6.20804845e-01 -3.87535133e-01 6 -9.90499075e-01 6.73380158e-01 8.64362634e-01 | -9.90499075e-01 6.73380158e-01 8.64362634e-01 7 1.10897091e+00 -5.05731187e-01 -1.56878694e-01 | 1.10897091e+00 -5.05731187e-01 -1.56878694e-01 8 2.23711413e-01 4.53155875e-01 -3.19948807e-01 | 2.23711413e-01 4.53155875e-01 -3.19948807e-01 9 -3.42183246e-01 -6.20804845e-01 -3.87535133e-01 | -3.42183246e-01 -6.20804845e-01 -3.87535133e-01 10 -9.90499075e-01 6.73380158e-01 8.64362634e-01 | -9.90499075e-01 6.73380158e-01 8.64362634e-01 11 1.10897091e+00 -5.05731187e-01 -1.56878694e-01 | 1.10897091e+00 -5.05731187e-01 -1.56878694e-01 12 2.23711413e-01 4.53155875e-01 -3.19948807e-01 | 2.23711413e-01 4.53155875e-01 -3.19948807e-01 13 -3.42183246e-01 -6.20804845e-01 -3.87535133e-01 | -3.42183246e-01 -6.20804845e-01 -3.87535133e-01 14 -9.90499075e-01 6.73380158e-01 8.64362634e-01 | -9.90499075e-01 6.73380158e-01 8.64362634e-01 15 1.10897091e+00 -5.05731187e-01 -1.56878694e-01 | 1.10897091e+00 -5.05731187e-01 -1.56878694e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFF (Configuration in file "config-H-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.178193111056351 2^p V(r_1,...,r_N) = -1.178193111056352 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 5.64770181e-01 5.92491199e-01 2.14273696e-01 | 5.64770181e-01 5.92491199e-01 2.14273696e-01 1 -6.79809541e-01 -4.37249271e-01 2.58179207e-01 | -6.79809541e-01 -4.37249271e-01 2.58179207e-01 2 -3.00771996e-01 1.80262129e-01 -1.64707228e-01 | -3.00771996e-01 1.80262129e-01 -1.64707228e-01 3 4.15811356e-01 -3.35504057e-01 -3.07745675e-01 | 4.15811356e-01 -3.35504057e-01 -3.07745675e-01 4 5.64770181e-01 5.92491199e-01 2.14273696e-01 | 5.64770181e-01 5.92491199e-01 2.14273696e-01 5 -6.79809541e-01 -4.37249271e-01 2.58179207e-01 | -6.79809541e-01 -4.37249271e-01 2.58179207e-01 6 -3.00771996e-01 1.80262129e-01 -1.64707228e-01 | -3.00771996e-01 1.80262129e-01 -1.64707228e-01 7 4.15811356e-01 -3.35504057e-01 -3.07745675e-01 | 4.15811356e-01 -3.35504057e-01 -3.07745675e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTT (Configuration in file "config-H-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.5161260851703657 2^p V(r_1,...,r_N) = -3.516126085170367 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 7.53579168e-02 3.20812074e-01 -2.01697748e-02 | 7.53579168e-02 3.20812074e-01 -2.01697748e-02 1 2.06143181e-01 8.71367298e-01 -6.47674711e-01 | 2.06143181e-01 8.71367298e-01 -6.47674711e-01 2 -7.29590511e-01 -1.36809860e+00 1.36555198e+00 | -7.29590511e-01 -1.36809860e+00 1.36555198e+00 3 4.48089413e-01 1.75919230e-01 -6.97707495e-01 | 4.48089413e-01 1.75919230e-01 -6.97707495e-01 4 7.53579168e-02 3.20812074e-01 -2.01697748e-02 | 7.53579168e-02 3.20812074e-01 -2.01697748e-02 5 2.06143181e-01 8.71367298e-01 -6.47674711e-01 | 2.06143181e-01 8.71367298e-01 -6.47674711e-01 6 -7.29590511e-01 -1.36809860e+00 1.36555198e+00 | -7.29590511e-01 -1.36809860e+00 1.36555198e+00 7 4.48089413e-01 1.75919230e-01 -6.97707495e-01 | 4.48089413e-01 1.75919230e-01 -6.97707495e-01 8 7.53579168e-02 3.20812074e-01 -2.01697748e-02 | 7.53579168e-02 3.20812074e-01 -2.01697748e-02 9 2.06143181e-01 8.71367298e-01 -6.47674711e-01 | 2.06143181e-01 8.71367298e-01 -6.47674711e-01 10 -7.29590511e-01 -1.36809860e+00 1.36555198e+00 | -7.29590511e-01 -1.36809860e+00 1.36555198e+00 11 4.48089413e-01 1.75919230e-01 -6.97707495e-01 | 4.48089413e-01 1.75919230e-01 -6.97707495e-01 12 7.53579168e-02 3.20812074e-01 -2.01697748e-02 | 7.53579168e-02 3.20812074e-01 -2.01697748e-02 13 2.06143181e-01 8.71367298e-01 -6.47674711e-01 | 2.06143181e-01 8.71367298e-01 -6.47674711e-01 14 -7.29590511e-01 -1.36809860e+00 1.36555198e+00 | -7.29590511e-01 -1.36809860e+00 1.36555198e+00 15 4.48089413e-01 1.75919230e-01 -6.97707495e-01 | 4.48089413e-01 1.75919230e-01 -6.97707495e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTF (Configuration in file "config-H-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)) = -2.082507128035528 2^p V(r_1,...,r_N) = -2.0825071280355285 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 1.12516077e+00 2.91907562e-01 5.47005227e-01 | 1.12516077e+00 2.91907562e-01 5.47005227e-01 1 -9.59209739e-01 -1.07164050e+00 6.08312809e-01 | -9.59209739e-01 -1.07164050e+00 6.08312809e-01 2 -7.04152770e-01 1.68814629e-01 -6.66008090e-01 | -7.04152770e-01 1.68814629e-01 -6.66008090e-01 3 5.38201739e-01 6.10918305e-01 -4.89309947e-01 | 5.38201739e-01 6.10918305e-01 -4.89309947e-01 4 1.12516077e+00 2.91907562e-01 5.47005227e-01 | 1.12516077e+00 2.91907562e-01 5.47005227e-01 5 -9.59209739e-01 -1.07164050e+00 6.08312809e-01 | -9.59209739e-01 -1.07164050e+00 6.08312809e-01 6 -7.04152770e-01 1.68814629e-01 -6.66008090e-01 | -7.04152770e-01 1.68814629e-01 -6.66008090e-01 7 5.38201739e-01 6.10918305e-01 -4.89309947e-01 | 5.38201739e-01 6.10918305e-01 -4.89309947e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FFT (Configuration in file "config-H-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)) = -2.6317792501824635 2^p V(r_1,...,r_N) = -2.6317792501824626 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.83479166e-01 3.59227925e-01 -1.82348889e+00 | 8.83479166e-01 3.59227925e-01 -1.82348889e+00 1 -1.25926460e+00 -8.35147225e-01 5.50214439e-01 | -1.25926460e+00 -8.35147225e-01 5.50214439e-01 2 -1.00796662e+00 8.78519728e-01 1.20566130e+00 | -1.00796662e+00 8.78519728e-01 1.20566130e+00 3 1.38375205e+00 -4.02600429e-01 6.76131555e-02 | 1.38375205e+00 -4.02600429e-01 6.76131555e-02 4 8.83479166e-01 3.59227925e-01 -1.82348889e+00 | 8.83479166e-01 3.59227925e-01 -1.82348889e+00 5 -1.25926460e+00 -8.35147225e-01 5.50214439e-01 | -1.25926460e+00 -8.35147225e-01 5.50214439e-01 6 -1.00796662e+00 8.78519728e-01 1.20566130e+00 | -1.00796662e+00 8.78519728e-01 1.20566130e+00 7 1.38375205e+00 -4.02600429e-01 6.76131555e-02 | 1.38375205e+00 -4.02600429e-01 6.76131555e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTT (Configuration in file "config-Ni-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -26.967620808793136 2^p V(r_1,...,r_N) = -26.967620808793022 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 -1.39160838e+01 -2.35177481e+00 -2.35031005e+00 | -1.39160838e+01 -2.35177481e+00 -2.35031005e+00 1 8.13877535e-01 -7.47997437e+00 -8.37629629e-01 | 8.13877535e-01 -7.47997437e+00 -8.37629629e-01 2 1.33811255e+01 1.82648857e+00 6.18056646e+00 | 1.33811255e+01 1.82648857e+00 6.18056646e+00 3 -2.78919275e-01 8.00526060e+00 -2.99262678e+00 | -2.78919275e-01 8.00526060e+00 -2.99262678e+00 4 -1.39160838e+01 -2.35177481e+00 -2.35031005e+00 | -1.39160838e+01 -2.35177481e+00 -2.35031005e+00 5 8.13877535e-01 -7.47997437e+00 -8.37629629e-01 | 8.13877535e-01 -7.47997437e+00 -8.37629629e-01 6 1.33811255e+01 1.82648857e+00 6.18056646e+00 | 1.33811255e+01 1.82648857e+00 6.18056646e+00 7 -2.78919275e-01 8.00526060e+00 -2.99262678e+00 | -2.78919275e-01 8.00526060e+00 -2.99262678e+00 8 -1.39160838e+01 -2.35177481e+00 -2.35031005e+00 | -1.39160838e+01 -2.35177481e+00 -2.35031005e+00 9 8.13877535e-01 -7.47997437e+00 -8.37629629e-01 | 8.13877535e-01 -7.47997437e+00 -8.37629629e-01 10 1.33811255e+01 1.82648857e+00 6.18056646e+00 | 1.33811255e+01 1.82648857e+00 6.18056646e+00 11 -2.78919275e-01 8.00526060e+00 -2.99262678e+00 | -2.78919275e-01 8.00526060e+00 -2.99262678e+00 12 -1.39160838e+01 -2.35177481e+00 -2.35031005e+00 | -1.39160838e+01 -2.35177481e+00 -2.35031005e+00 13 8.13877535e-01 -7.47997437e+00 -8.37629629e-01 | 8.13877535e-01 -7.47997437e+00 -8.37629629e-01 14 1.33811255e+01 1.82648857e+00 6.18056646e+00 | 1.33811255e+01 1.82648857e+00 6.18056646e+00 15 -2.78919275e-01 8.00526060e+00 -2.99262678e+00 | -2.78919275e-01 8.00526060e+00 -2.99262678e+00 16 -1.39160838e+01 -2.35177481e+00 -2.35031005e+00 | -1.39160838e+01 -2.35177481e+00 -2.35031005e+00 17 8.13877535e-01 -7.47997437e+00 -8.37629629e-01 | 8.13877535e-01 -7.47997437e+00 -8.37629629e-01 18 1.33811255e+01 1.82648857e+00 6.18056646e+00 | 1.33811255e+01 1.82648857e+00 6.18056646e+00 19 -2.78919275e-01 8.00526060e+00 -2.99262678e+00 | -2.78919275e-01 8.00526060e+00 -2.99262678e+00 20 -1.39160838e+01 -2.35177481e+00 -2.35031005e+00 | -1.39160838e+01 -2.35177481e+00 -2.35031005e+00 21 8.13877535e-01 -7.47997437e+00 -8.37629629e-01 | 8.13877535e-01 -7.47997437e+00 -8.37629629e-01 22 1.33811255e+01 1.82648857e+00 6.18056646e+00 | 1.33811255e+01 1.82648857e+00 6.18056646e+00 23 -2.78919275e-01 8.00526060e+00 -2.99262678e+00 | -2.78919275e-01 8.00526060e+00 -2.99262678e+00 24 -1.39160838e+01 -2.35177481e+00 -2.35031005e+00 | -1.39160838e+01 -2.35177481e+00 -2.35031005e+00 25 8.13877535e-01 -7.47997437e+00 -8.37629629e-01 | 8.13877535e-01 -7.47997437e+00 -8.37629629e-01 26 1.33811255e+01 1.82648857e+00 6.18056646e+00 | 1.33811255e+01 1.82648857e+00 6.18056646e+00 27 -2.78919275e-01 8.00526060e+00 -2.99262678e+00 | -2.78919275e-01 8.00526060e+00 -2.99262678e+00 28 -1.39160838e+01 -2.35177481e+00 -2.35031005e+00 | -1.39160838e+01 -2.35177481e+00 -2.35031005e+00 29 8.13877535e-01 -7.47997437e+00 -8.37629629e-01 | 8.13877535e-01 -7.47997437e+00 -8.37629629e-01 30 1.33811255e+01 1.82648857e+00 6.18056646e+00 | 1.33811255e+01 1.82648857e+00 6.18056646e+00 31 -2.78919275e-01 8.00526060e+00 -2.99262678e+00 | -2.78919275e-01 8.00526060e+00 -2.99262678e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTF (Configuration in file "config-Ni-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -7.845819687394664 2^p V(r_1,...,r_N) = -7.845819687394652 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 -6.70841815e+00 3.57630377e+00 -1.34027943e+01 | -6.70841815e+00 3.57630377e+00 -1.34027943e+01 1 9.19339585e+00 -5.38211115e+00 -1.61278981e+01 | 9.19339585e+00 -5.38211115e+00 -1.61278981e+01 2 -4.01228879e+00 1.48118216e+01 1.30564156e+01 | -4.01228879e+00 1.48118216e+01 1.30564156e+01 3 1.52731109e+00 -1.30060143e+01 1.64742768e+01 | 1.52731109e+00 -1.30060143e+01 1.64742768e+01 4 -6.70841815e+00 3.57630377e+00 -1.34027943e+01 | -6.70841815e+00 3.57630377e+00 -1.34027943e+01 5 9.19339585e+00 -5.38211115e+00 -1.61278981e+01 | 9.19339585e+00 -5.38211115e+00 -1.61278981e+01 6 -4.01228879e+00 1.48118216e+01 1.30564156e+01 | -4.01228879e+00 1.48118216e+01 1.30564156e+01 7 1.52731109e+00 -1.30060143e+01 1.64742768e+01 | 1.52731109e+00 -1.30060143e+01 1.64742768e+01 8 -6.70841815e+00 3.57630377e+00 -1.34027943e+01 | -6.70841815e+00 3.57630377e+00 -1.34027943e+01 9 9.19339585e+00 -5.38211115e+00 -1.61278981e+01 | 9.19339585e+00 -5.38211115e+00 -1.61278981e+01 10 -4.01228879e+00 1.48118216e+01 1.30564156e+01 | -4.01228879e+00 1.48118216e+01 1.30564156e+01 11 1.52731109e+00 -1.30060143e+01 1.64742768e+01 | 1.52731109e+00 -1.30060143e+01 1.64742768e+01 12 -6.70841815e+00 3.57630377e+00 -1.34027943e+01 | -6.70841815e+00 3.57630377e+00 -1.34027943e+01 13 9.19339585e+00 -5.38211115e+00 -1.61278981e+01 | 9.19339585e+00 -5.38211115e+00 -1.61278981e+01 14 -4.01228879e+00 1.48118216e+01 1.30564156e+01 | -4.01228879e+00 1.48118216e+01 1.30564156e+01 15 1.52731109e+00 -1.30060143e+01 1.64742768e+01 | 1.52731109e+00 -1.30060143e+01 1.64742768e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFT (Configuration in file "config-Ni-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 81.53972319805432 2^p V(r_1,...,r_N) = 81.53972319805433 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 2.63005906e+01 -4.43476213e+01 -5.50522039e+01 | 2.63005906e+01 -4.43476213e+01 -5.50522039e+01 1 -8.29184516e+00 1.24386643e+01 -3.81394239e+00 | -8.29184516e+00 1.24386643e+01 -3.81394239e+00 2 -5.13560826e+01 -3.84610043e+01 2.62087345e+01 | -5.13560826e+01 -3.84610043e+01 2.62087345e+01 3 3.33473371e+01 7.03699613e+01 3.26574118e+01 | 3.33473371e+01 7.03699613e+01 3.26574118e+01 4 2.63005906e+01 -4.43476213e+01 -5.50522039e+01 | 2.63005906e+01 -4.43476213e+01 -5.50522039e+01 5 -8.29184516e+00 1.24386643e+01 -3.81394239e+00 | -8.29184516e+00 1.24386643e+01 -3.81394239e+00 6 -5.13560826e+01 -3.84610043e+01 2.62087345e+01 | -5.13560826e+01 -3.84610043e+01 2.62087345e+01 7 3.33473371e+01 7.03699613e+01 3.26574118e+01 | 3.33473371e+01 7.03699613e+01 3.26574118e+01 8 2.63005906e+01 -4.43476213e+01 -5.50522039e+01 | 2.63005906e+01 -4.43476213e+01 -5.50522039e+01 9 -8.29184516e+00 1.24386643e+01 -3.81394239e+00 | -8.29184516e+00 1.24386643e+01 -3.81394239e+00 10 -5.13560826e+01 -3.84610043e+01 2.62087345e+01 | -5.13560826e+01 -3.84610043e+01 2.62087345e+01 11 3.33473371e+01 7.03699613e+01 3.26574118e+01 | 3.33473371e+01 7.03699613e+01 3.26574118e+01 12 2.63005906e+01 -4.43476213e+01 -5.50522039e+01 | 2.63005906e+01 -4.43476213e+01 -5.50522039e+01 13 -8.29184516e+00 1.24386643e+01 -3.81394239e+00 | -8.29184516e+00 1.24386643e+01 -3.81394239e+00 14 -5.13560826e+01 -3.84610043e+01 2.62087345e+01 | -5.13560826e+01 -3.84610043e+01 2.62087345e+01 15 3.33473371e+01 7.03699613e+01 3.26574118e+01 | 3.33473371e+01 7.03699613e+01 3.26574118e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFF (Configuration in file "config-Ni-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.027259141774212 2^p V(r_1,...,r_N) = -4.02725914177421 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 1.04157992e+01 -1.72701665e+01 -8.45513444e+00 | 1.04157992e+01 -1.72701665e+01 -8.45513444e+00 1 -1.14705334e+01 1.38519621e+01 -1.57725194e+01 | -1.14705334e+01 1.38519621e+01 -1.57725194e+01 2 -1.74104872e+00 -5.87303709e+00 7.57690626e+00 | -1.74104872e+00 -5.87303709e+00 7.57690626e+00 3 2.79578289e+00 9.29124147e+00 1.66507476e+01 | 2.79578289e+00 9.29124147e+00 1.66507476e+01 4 1.04157992e+01 -1.72701665e+01 -8.45513444e+00 | 1.04157992e+01 -1.72701665e+01 -8.45513444e+00 5 -1.14705334e+01 1.38519621e+01 -1.57725194e+01 | -1.14705334e+01 1.38519621e+01 -1.57725194e+01 6 -1.74104872e+00 -5.87303709e+00 7.57690626e+00 | -1.74104872e+00 -5.87303709e+00 7.57690626e+00 7 2.79578289e+00 9.29124147e+00 1.66507476e+01 | 2.79578289e+00 9.29124147e+00 1.66507476e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTT (Configuration in file "config-Ni-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 29.578889003636885 2^p V(r_1,...,r_N) = 29.57888900363689 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 -2.60006351e+01 -5.13555209e+00 -1.92843027e+01 | -2.60006351e+01 -5.13555209e+00 -1.92843027e+01 1 1.79541503e+01 -1.98058966e+01 -7.81804331e+00 | 1.79541503e+01 -1.98058966e+01 -7.81804331e+00 2 2.54624755e+01 1.32287857e+01 2.32845412e+01 | 2.54624755e+01 1.32287857e+01 2.32845412e+01 3 -1.74159907e+01 1.17126630e+01 3.81780483e+00 | -1.74159907e+01 1.17126630e+01 3.81780483e+00 4 -2.60006351e+01 -5.13555209e+00 -1.92843027e+01 | -2.60006351e+01 -5.13555209e+00 -1.92843027e+01 5 1.79541503e+01 -1.98058966e+01 -7.81804331e+00 | 1.79541503e+01 -1.98058966e+01 -7.81804331e+00 6 2.54624755e+01 1.32287857e+01 2.32845412e+01 | 2.54624755e+01 1.32287857e+01 2.32845412e+01 7 -1.74159907e+01 1.17126630e+01 3.81780483e+00 | -1.74159907e+01 1.17126630e+01 3.81780483e+00 8 -2.60006351e+01 -5.13555209e+00 -1.92843027e+01 | -2.60006351e+01 -5.13555209e+00 -1.92843027e+01 9 1.79541503e+01 -1.98058966e+01 -7.81804331e+00 | 1.79541503e+01 -1.98058966e+01 -7.81804331e+00 10 2.54624755e+01 1.32287857e+01 2.32845412e+01 | 2.54624755e+01 1.32287857e+01 2.32845412e+01 11 -1.74159907e+01 1.17126630e+01 3.81780483e+00 | -1.74159907e+01 1.17126630e+01 3.81780483e+00 12 -2.60006351e+01 -5.13555209e+00 -1.92843027e+01 | -2.60006351e+01 -5.13555209e+00 -1.92843027e+01 13 1.79541503e+01 -1.98058966e+01 -7.81804331e+00 | 1.79541503e+01 -1.98058966e+01 -7.81804331e+00 14 2.54624755e+01 1.32287857e+01 2.32845412e+01 | 2.54624755e+01 1.32287857e+01 2.32845412e+01 15 -1.74159907e+01 1.17126630e+01 3.81780483e+00 | -1.74159907e+01 1.17126630e+01 3.81780483e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTF (Configuration in file "config-Ni-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.7870695379987331 2^p V(r_1,...,r_N) = -0.7870695379987301 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.74787851e+00 -1.78414582e+01 -2.06390573e+01 | -9.74787851e+00 -1.78414582e+01 -2.06390573e+01 1 1.79038465e+01 6.81102833e+00 -6.75370194e+00 | 1.79038465e+01 6.81102833e+00 -6.75370194e+00 2 9.88253881e+00 1.71414101e+00 1.01999000e+01 | 9.88253881e+00 1.71414101e+00 1.01999000e+01 3 -1.80385068e+01 9.31628889e+00 1.71928592e+01 | -1.80385068e+01 9.31628889e+00 1.71928592e+01 4 -9.74787851e+00 -1.78414582e+01 -2.06390573e+01 | -9.74787851e+00 -1.78414582e+01 -2.06390573e+01 5 1.79038465e+01 6.81102833e+00 -6.75370194e+00 | 1.79038465e+01 6.81102833e+00 -6.75370194e+00 6 9.88253881e+00 1.71414101e+00 1.01999000e+01 | 9.88253881e+00 1.71414101e+00 1.01999000e+01 7 -1.80385068e+01 9.31628889e+00 1.71928592e+01 | -1.80385068e+01 9.31628889e+00 1.71928592e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FFT (Configuration in file "config-Ni-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1.4867852252405118 2^p V(r_1,...,r_N) = 1.486785225240514 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 -1.25289737e+01 -1.97225242e+01 -8.92148557e+00 | -1.25289737e+01 -1.97225242e+01 -8.92148557e+00 1 6.73104873e+00 9.37395618e+00 -2.75194707e+00 | 6.73104873e+00 9.37395618e+00 -2.75194707e+00 2 2.48638717e+01 -1.15323335e+01 7.50855559e+00 | 2.48638717e+01 -1.15323335e+01 7.50855559e+00 3 -1.90659467e+01 2.18809015e+01 4.16487706e+00 | -1.90659467e+01 2.18809015e+01 4.16487706e+00 4 -1.25289737e+01 -1.97225242e+01 -8.92148557e+00 | -1.25289737e+01 -1.97225242e+01 -8.92148557e+00 5 6.73104873e+00 9.37395618e+00 -2.75194707e+00 | 6.73104873e+00 9.37395618e+00 -2.75194707e+00 6 2.48638717e+01 -1.15323335e+01 7.50855559e+00 | 2.48638717e+01 -1.15323335e+01 7.50855559e+00 7 -1.90659467e+01 2.18809015e+01 4.16487706e+00 | -1.90659467e+01 2.18809015e+01 4.16487706e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H Ni, PBC = TTT (Configuration in file "config-HNi-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)) = -79.1022185559718 2^p V(r_1,...,r_N) = -79.10221855597156 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 3.99644879e+00 3.29678416e+00 1.99099868e+00 | 3.99644879e+00 3.29678416e+00 1.99099868e+00 1 -3.92741772e+00 -4.51493534e+00 -1.43718179e+00 | -3.92741772e+00 -4.51493534e+00 -1.43718179e+00 2 -8.90235935e-01 5.47385795e-01 -1.05905591e+00 | -8.90235935e-01 5.47385795e-01 -1.05905591e+00 3 8.21204861e-01 6.70765385e-01 5.05239020e-01 | 8.21204861e-01 6.70765385e-01 5.05239020e-01 4 3.99644879e+00 3.29678416e+00 1.99099868e+00 | 3.99644879e+00 3.29678416e+00 1.99099868e+00 5 -3.92741772e+00 -4.51493534e+00 -1.43718179e+00 | -3.92741772e+00 -4.51493534e+00 -1.43718179e+00 6 -8.90235935e-01 5.47385795e-01 -1.05905591e+00 | -8.90235935e-01 5.47385795e-01 -1.05905591e+00 7 8.21204861e-01 6.70765385e-01 5.05239020e-01 | 8.21204861e-01 6.70765385e-01 5.05239020e-01 8 3.99644879e+00 3.29678416e+00 1.99099868e+00 | 3.99644879e+00 3.29678416e+00 1.99099868e+00 9 -3.92741772e+00 -4.51493534e+00 -1.43718179e+00 | -3.92741772e+00 -4.51493534e+00 -1.43718179e+00 10 -8.90235935e-01 5.47385795e-01 -1.05905591e+00 | -8.90235935e-01 5.47385795e-01 -1.05905591e+00 11 8.21204861e-01 6.70765385e-01 5.05239020e-01 | 8.21204861e-01 6.70765385e-01 5.05239020e-01 12 3.99644879e+00 3.29678416e+00 1.99099868e+00 | 3.99644879e+00 3.29678416e+00 1.99099868e+00 13 -3.92741772e+00 -4.51493534e+00 -1.43718179e+00 | -3.92741772e+00 -4.51493534e+00 -1.43718179e+00 14 -8.90235935e-01 5.47385795e-01 -1.05905591e+00 | -8.90235935e-01 5.47385795e-01 -1.05905591e+00 15 8.21204861e-01 6.70765385e-01 5.05239020e-01 | 8.21204861e-01 6.70765385e-01 5.05239020e-01 16 3.99644879e+00 3.29678416e+00 1.99099868e+00 | 3.99644879e+00 3.29678416e+00 1.99099868e+00 17 -3.92741772e+00 -4.51493534e+00 -1.43718179e+00 | -3.92741772e+00 -4.51493534e+00 -1.43718179e+00 18 -8.90235935e-01 5.47385795e-01 -1.05905591e+00 | -8.90235935e-01 5.47385795e-01 -1.05905591e+00 19 8.21204861e-01 6.70765385e-01 5.05239020e-01 | 8.21204861e-01 6.70765385e-01 5.05239020e-01 20 3.99644879e+00 3.29678416e+00 1.99099868e+00 | 3.99644879e+00 3.29678416e+00 1.99099868e+00 21 -3.92741772e+00 -4.51493534e+00 -1.43718179e+00 | -3.92741772e+00 -4.51493534e+00 -1.43718179e+00 22 -8.90235935e-01 5.47385795e-01 -1.05905591e+00 | -8.90235935e-01 5.47385795e-01 -1.05905591e+00 23 8.21204861e-01 6.70765385e-01 5.05239020e-01 | 8.21204861e-01 6.70765385e-01 5.05239020e-01 24 3.99644879e+00 3.29678416e+00 1.99099868e+00 | 3.99644879e+00 3.29678416e+00 1.99099868e+00 25 -3.92741772e+00 -4.51493534e+00 -1.43718179e+00 | -3.92741772e+00 -4.51493534e+00 -1.43718179e+00 26 -8.90235935e-01 5.47385795e-01 -1.05905591e+00 | -8.90235935e-01 5.47385795e-01 -1.05905591e+00 27 8.21204861e-01 6.70765385e-01 5.05239020e-01 | 8.21204861e-01 6.70765385e-01 5.05239020e-01 28 3.99644879e+00 3.29678416e+00 1.99099868e+00 | 3.99644879e+00 3.29678416e+00 1.99099868e+00 29 -3.92741772e+00 -4.51493534e+00 -1.43718179e+00 | -3.92741772e+00 -4.51493534e+00 -1.43718179e+00 30 -8.90235935e-01 5.47385795e-01 -1.05905591e+00 | -8.90235935e-01 5.47385795e-01 -1.05905591e+00 31 8.21204861e-01 6.70765385e-01 5.05239020e-01 | 8.21204861e-01 6.70765385e-01 5.05239020e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H Ni, PBC = TTF (Configuration in file "config-HNi-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)) = -39.36956933802016 2^p V(r_1,...,r_N) = -39.36956933802016 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 1.73442331e+00 -4.66356118e-02 -2.04466303e+00 | 1.73442331e+00 -4.66356118e-02 -2.04466303e+00 1 -1.69576854e+00 -1.68830003e-01 -1.20745483e+00 | -1.69576854e+00 -1.68830003e-01 -1.20745483e+00 2 -1.38745856e+00 -7.09599763e-01 9.77718982e-01 | -1.38745856e+00 -7.09599763e-01 9.77718982e-01 3 1.34880379e+00 9.25065378e-01 2.27439887e+00 | 1.34880379e+00 9.25065378e-01 2.27439887e+00 4 1.73442331e+00 -4.66356118e-02 -2.04466303e+00 | 1.73442331e+00 -4.66356118e-02 -2.04466303e+00 5 -1.69576854e+00 -1.68830003e-01 -1.20745483e+00 | -1.69576854e+00 -1.68830003e-01 -1.20745483e+00 6 -1.38745856e+00 -7.09599763e-01 9.77718982e-01 | -1.38745856e+00 -7.09599763e-01 9.77718982e-01 7 1.34880379e+00 9.25065378e-01 2.27439887e+00 | 1.34880379e+00 9.25065378e-01 2.27439887e+00 8 1.73442331e+00 -4.66356118e-02 -2.04466303e+00 | 1.73442331e+00 -4.66356118e-02 -2.04466303e+00 9 -1.69576854e+00 -1.68830003e-01 -1.20745483e+00 | -1.69576854e+00 -1.68830003e-01 -1.20745483e+00 10 -1.38745856e+00 -7.09599763e-01 9.77718982e-01 | -1.38745856e+00 -7.09599763e-01 9.77718982e-01 11 1.34880379e+00 9.25065378e-01 2.27439887e+00 | 1.34880379e+00 9.25065378e-01 2.27439887e+00 12 1.73442331e+00 -4.66356118e-02 -2.04466303e+00 | 1.73442331e+00 -4.66356118e-02 -2.04466303e+00 13 -1.69576854e+00 -1.68830003e-01 -1.20745483e+00 | -1.69576854e+00 -1.68830003e-01 -1.20745483e+00 14 -1.38745856e+00 -7.09599763e-01 9.77718982e-01 | -1.38745856e+00 -7.09599763e-01 9.77718982e-01 15 1.34880379e+00 9.25065378e-01 2.27439887e+00 | 1.34880379e+00 9.25065378e-01 2.27439887e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H Ni, PBC = TFT (Configuration in file "config-HNi-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)) = -37.94773378047721 2^p V(r_1,...,r_N) = -37.94773378047723 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 3.12982076e-01 -5.67531352e-01 -3.08794103e-01 | 3.12982076e-01 -5.67531352e-01 -3.08794103e-01 1 -3.73880310e-02 1.97363448e+00 -8.79118764e-01 | -3.73880310e-02 1.97363448e+00 -8.79118764e-01 2 -4.31329306e+00 -6.08376699e+00 -1.18432554e-01 | -4.31329306e+00 -6.08376699e+00 -1.18432554e-01 3 4.03769901e+00 4.67766387e+00 1.30634542e+00 | 4.03769901e+00 4.67766387e+00 1.30634542e+00 4 3.12982076e-01 -5.67531352e-01 -3.08794103e-01 | 3.12982076e-01 -5.67531352e-01 -3.08794103e-01 5 -3.73880310e-02 1.97363448e+00 -8.79118764e-01 | -3.73880310e-02 1.97363448e+00 -8.79118764e-01 6 -4.31329306e+00 -6.08376699e+00 -1.18432554e-01 | -4.31329306e+00 -6.08376699e+00 -1.18432554e-01 7 4.03769901e+00 4.67766387e+00 1.30634542e+00 | 4.03769901e+00 4.67766387e+00 1.30634542e+00 8 3.12982076e-01 -5.67531352e-01 -3.08794103e-01 | 3.12982076e-01 -5.67531352e-01 -3.08794103e-01 9 -3.73880310e-02 1.97363448e+00 -8.79118764e-01 | -3.73880310e-02 1.97363448e+00 -8.79118764e-01 10 -4.31329306e+00 -6.08376699e+00 -1.18432554e-01 | -4.31329306e+00 -6.08376699e+00 -1.18432554e-01 11 4.03769901e+00 4.67766387e+00 1.30634542e+00 | 4.03769901e+00 4.67766387e+00 1.30634542e+00 12 3.12982076e-01 -5.67531352e-01 -3.08794103e-01 | 3.12982076e-01 -5.67531352e-01 -3.08794103e-01 13 -3.73880310e-02 1.97363448e+00 -8.79118764e-01 | -3.73880310e-02 1.97363448e+00 -8.79118764e-01 14 -4.31329306e+00 -6.08376699e+00 -1.18432554e-01 | -4.31329306e+00 -6.08376699e+00 -1.18432554e-01 15 4.03769901e+00 4.67766387e+00 1.30634542e+00 | 4.03769901e+00 4.67766387e+00 1.30634542e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H Ni, PBC = TFF (Configuration in file "config-HNi-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)) = -18.470417330244736 2^p V(r_1,...,r_N) = -18.47041733024472 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 3.98378982e-01 -9.09883288e-01 -8.02708671e-01 | 3.98378982e-01 -9.09883288e-01 -8.02708671e-01 1 -3.99798778e-01 7.68367490e-01 9.23933197e-02 | -3.99798778e-01 7.68367490e-01 9.23933197e-02 2 4.16656082e-01 -7.35868967e-01 7.83622750e-01 | 4.16656082e-01 -7.35868967e-01 7.83622750e-01 3 -4.15236286e-01 8.77384765e-01 -7.33073996e-02 | -4.15236286e-01 8.77384765e-01 -7.33073996e-02 4 3.98378982e-01 -9.09883288e-01 -8.02708671e-01 | 3.98378982e-01 -9.09883288e-01 -8.02708671e-01 5 -3.99798778e-01 7.68367490e-01 9.23933197e-02 | -3.99798778e-01 7.68367490e-01 9.23933197e-02 6 4.16656082e-01 -7.35868967e-01 7.83622750e-01 | 4.16656082e-01 -7.35868967e-01 7.83622750e-01 7 -4.15236286e-01 8.77384765e-01 -7.33073996e-02 | -4.15236286e-01 8.77384765e-01 -7.33073996e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H Ni, PBC = FTT (Configuration in file "config-HNi-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)) = -23.552783090241995 2^p V(r_1,...,r_N) = -23.55278309024197 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 -2.81928649e+00 1.71035500e+01 -1.56177673e+01 | -2.81928649e+00 1.71035500e+01 -1.56177673e+01 1 1.21180751e+00 -6.69640267e-01 -1.77152948e+00 | 1.21180751e+00 -6.69640267e-01 -1.77152948e+00 2 6.41074153e-01 7.33910664e-01 1.56832731e+00 | 6.41074153e-01 7.33910664e-01 1.56832731e+00 3 9.66404832e-01 -1.71678204e+01 1.58209695e+01 | 9.66404832e-01 -1.71678204e+01 1.58209695e+01 4 -2.81928649e+00 1.71035500e+01 -1.56177673e+01 | -2.81928649e+00 1.71035500e+01 -1.56177673e+01 5 1.21180751e+00 -6.69640267e-01 -1.77152948e+00 | 1.21180751e+00 -6.69640267e-01 -1.77152948e+00 6 6.41074153e-01 7.33910664e-01 1.56832731e+00 | 6.41074153e-01 7.33910664e-01 1.56832731e+00 7 9.66404832e-01 -1.71678204e+01 1.58209695e+01 | 9.66404832e-01 -1.71678204e+01 1.58209695e+01 8 -2.81928649e+00 1.71035500e+01 -1.56177673e+01 | -2.81928649e+00 1.71035500e+01 -1.56177673e+01 9 1.21180751e+00 -6.69640267e-01 -1.77152948e+00 | 1.21180751e+00 -6.69640267e-01 -1.77152948e+00 10 6.41074153e-01 7.33910664e-01 1.56832731e+00 | 6.41074153e-01 7.33910664e-01 1.56832731e+00 11 9.66404832e-01 -1.71678204e+01 1.58209695e+01 | 9.66404832e-01 -1.71678204e+01 1.58209695e+01 12 -2.81928649e+00 1.71035500e+01 -1.56177673e+01 | -2.81928649e+00 1.71035500e+01 -1.56177673e+01 13 1.21180751e+00 -6.69640267e-01 -1.77152948e+00 | 1.21180751e+00 -6.69640267e-01 -1.77152948e+00 14 6.41074153e-01 7.33910664e-01 1.56832731e+00 | 6.41074153e-01 7.33910664e-01 1.56832731e+00 15 9.66404832e-01 -1.71678204e+01 1.58209695e+01 | 9.66404832e-01 -1.71678204e+01 1.58209695e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H Ni, PBC = FTF (Configuration in file "config-HNi-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)) = -16.078778057656567 2^p V(r_1,...,r_N) = -16.078778057656574 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 1.13430477e+00 -1.21985587e+00 -1.89727115e+00 | 1.13430477e+00 -1.21985587e+00 -1.89727115e+00 1 -3.12085799e-02 -2.86496176e+00 -7.86485569e+00 | -3.12085799e-02 -2.86496176e+00 -7.86485569e+00 2 -4.64954589e-01 3.02733437e+00 7.79676915e+00 | -4.64954589e-01 3.02733437e+00 7.79676915e+00 3 -6.38141606e-01 1.05748326e+00 1.96535770e+00 | -6.38141606e-01 1.05748326e+00 1.96535770e+00 4 1.13430477e+00 -1.21985587e+00 -1.89727115e+00 | 1.13430477e+00 -1.21985587e+00 -1.89727115e+00 5 -3.12085799e-02 -2.86496176e+00 -7.86485569e+00 | -3.12085799e-02 -2.86496176e+00 -7.86485569e+00 6 -4.64954589e-01 3.02733437e+00 7.79676915e+00 | -4.64954589e-01 3.02733437e+00 7.79676915e+00 7 -6.38141606e-01 1.05748326e+00 1.96535770e+00 | -6.38141606e-01 1.05748326e+00 1.96535770e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H Ni, PBC = FFT (Configuration in file "config-HNi-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)) = -18.655219408089412 2^p V(r_1,...,r_N) = -18.655219408089405 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.76858540e-01 -3.09494732e-01 -2.97798992e-01 | -8.76858540e-01 -3.09494732e-01 -2.97798992e-01 1 1.33755431e+00 8.07036108e-01 4.56702604e-01 | 1.33755431e+00 8.07036108e-01 4.56702604e-01 2 1.69632234e+00 -1.32227278e+00 -1.75783586e-01 | 1.69632234e+00 -1.32227278e+00 -1.75783586e-01 3 -2.15701812e+00 8.24731399e-01 1.68799749e-02 | -2.15701812e+00 8.24731399e-01 1.68799749e-02 4 -8.76858540e-01 -3.09494732e-01 -2.97798992e-01 | -8.76858540e-01 -3.09494732e-01 -2.97798992e-01 5 1.33755431e+00 8.07036108e-01 4.56702604e-01 | 1.33755431e+00 8.07036108e-01 4.56702604e-01 6 1.69632234e+00 -1.32227278e+00 -1.75783586e-01 | 1.69632234e+00 -1.32227278e+00 -1.75783586e-01 7 -2.15701812e+00 8.24731399e-01 1.68799749e-02 | -2.15701812e+00 8.24731399e-01 1.68799749e-02 ------------------------------------------------------------------------------------------------------------------------ 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.