Model Extended KIM ID = === Verification check vc-periodicity-support start (2021-02-15 12:52:09) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ShimLeeFleury_2011_VH__MO_072444764353_000 Supported species : H V 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) = -4.773009198796425 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) = -2.803942061289736 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) = -2.700129204752157 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) = -1.1781931110563517 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) = -3.516126085170368 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 = V, PBC = TTT (Configuration in file "config-V-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 19.528799314375302 2^p V(r_1,...,r_N) = 19.528799314375995 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 -1.34206933e+00 6.19342759e-02 5.72226370e-01 | -1.34206933e+00 6.19342759e-02 5.72226370e-01 1 1.17255579e+00 -1.83591183e+00 3.95964211e-01 | 1.17255579e+00 -1.83591183e+00 3.95964211e-01 2 1.05595844e+00 1.14061509e+00 -4.10668625e-01 | 1.05595844e+00 1.14061509e+00 -4.10668625e-01 3 -8.86444905e-01 6.33362472e-01 -5.57521956e-01 | -8.86444905e-01 6.33362472e-01 -5.57521956e-01 4 -1.34206933e+00 6.19342759e-02 5.72226370e-01 | -1.34206933e+00 6.19342759e-02 5.72226370e-01 5 1.17255579e+00 -1.83591183e+00 3.95964211e-01 | 1.17255579e+00 -1.83591183e+00 3.95964211e-01 6 1.05595844e+00 1.14061509e+00 -4.10668625e-01 | 1.05595844e+00 1.14061509e+00 -4.10668625e-01 7 -8.86444905e-01 6.33362472e-01 -5.57521956e-01 | -8.86444905e-01 6.33362472e-01 -5.57521956e-01 8 -1.34206933e+00 6.19342759e-02 5.72226370e-01 | -1.34206933e+00 6.19342759e-02 5.72226370e-01 9 1.17255579e+00 -1.83591183e+00 3.95964211e-01 | 1.17255579e+00 -1.83591183e+00 3.95964211e-01 10 1.05595844e+00 1.14061509e+00 -4.10668625e-01 | 1.05595844e+00 1.14061509e+00 -4.10668625e-01 11 -8.86444905e-01 6.33362472e-01 -5.57521956e-01 | -8.86444905e-01 6.33362472e-01 -5.57521956e-01 12 -1.34206933e+00 6.19342759e-02 5.72226370e-01 | -1.34206933e+00 6.19342759e-02 5.72226370e-01 13 1.17255579e+00 -1.83591183e+00 3.95964211e-01 | 1.17255579e+00 -1.83591183e+00 3.95964211e-01 14 1.05595844e+00 1.14061509e+00 -4.10668625e-01 | 1.05595844e+00 1.14061509e+00 -4.10668625e-01 15 -8.86444905e-01 6.33362472e-01 -5.57521956e-01 | -8.86444905e-01 6.33362472e-01 -5.57521956e-01 16 -1.34206933e+00 6.19342759e-02 5.72226370e-01 | -1.34206933e+00 6.19342759e-02 5.72226370e-01 17 1.17255579e+00 -1.83591183e+00 3.95964211e-01 | 1.17255579e+00 -1.83591183e+00 3.95964211e-01 18 1.05595844e+00 1.14061509e+00 -4.10668625e-01 | 1.05595844e+00 1.14061509e+00 -4.10668625e-01 19 -8.86444905e-01 6.33362472e-01 -5.57521956e-01 | -8.86444905e-01 6.33362472e-01 -5.57521956e-01 20 -1.34206933e+00 6.19342759e-02 5.72226370e-01 | -1.34206933e+00 6.19342759e-02 5.72226370e-01 21 1.17255579e+00 -1.83591183e+00 3.95964211e-01 | 1.17255579e+00 -1.83591183e+00 3.95964211e-01 22 1.05595844e+00 1.14061509e+00 -4.10668625e-01 | 1.05595844e+00 1.14061509e+00 -4.10668625e-01 23 -8.86444905e-01 6.33362472e-01 -5.57521956e-01 | -8.86444905e-01 6.33362472e-01 -5.57521956e-01 24 -1.34206933e+00 6.19342759e-02 5.72226370e-01 | -1.34206933e+00 6.19342759e-02 5.72226370e-01 25 1.17255579e+00 -1.83591183e+00 3.95964211e-01 | 1.17255579e+00 -1.83591183e+00 3.95964211e-01 26 1.05595844e+00 1.14061509e+00 -4.10668625e-01 | 1.05595844e+00 1.14061509e+00 -4.10668625e-01 27 -8.86444905e-01 6.33362472e-01 -5.57521956e-01 | -8.86444905e-01 6.33362472e-01 -5.57521956e-01 28 -1.34206933e+00 6.19342759e-02 5.72226370e-01 | -1.34206933e+00 6.19342759e-02 5.72226370e-01 29 1.17255579e+00 -1.83591183e+00 3.95964211e-01 | 1.17255579e+00 -1.83591183e+00 3.95964211e-01 30 1.05595844e+00 1.14061509e+00 -4.10668625e-01 | 1.05595844e+00 1.14061509e+00 -4.10668625e-01 31 -8.86444905e-01 6.33362472e-01 -5.57521956e-01 | -8.86444905e-01 6.33362472e-01 -5.57521956e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = TTF (Configuration in file "config-V-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 14.256029134330134 2^p V(r_1,...,r_N) = 14.256029134330245 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 -5.68393557e+00 -7.52860231e+00 -1.62735800e+01 | -5.68393557e+00 -7.52860231e+00 -1.62735800e+01 1 7.57394935e+00 7.64920650e+00 -1.62465398e+01 | 7.57394935e+00 7.64920650e+00 -1.62465398e+01 2 6.47310098e+00 -7.64887900e+00 1.62583330e+01 | 6.47310098e+00 -7.64887900e+00 1.62583330e+01 3 -8.36311476e+00 7.52827480e+00 1.62617868e+01 | -8.36311476e+00 7.52827480e+00 1.62617868e+01 4 -5.68393557e+00 -7.52860231e+00 -1.62735800e+01 | -5.68393557e+00 -7.52860231e+00 -1.62735800e+01 5 7.57394935e+00 7.64920650e+00 -1.62465398e+01 | 7.57394935e+00 7.64920650e+00 -1.62465398e+01 6 6.47310098e+00 -7.64887900e+00 1.62583330e+01 | 6.47310098e+00 -7.64887900e+00 1.62583330e+01 7 -8.36311476e+00 7.52827480e+00 1.62617868e+01 | -8.36311476e+00 7.52827480e+00 1.62617868e+01 8 -5.68393557e+00 -7.52860231e+00 -1.62735800e+01 | -5.68393557e+00 -7.52860231e+00 -1.62735800e+01 9 7.57394935e+00 7.64920650e+00 -1.62465398e+01 | 7.57394935e+00 7.64920650e+00 -1.62465398e+01 10 6.47310098e+00 -7.64887900e+00 1.62583330e+01 | 6.47310098e+00 -7.64887900e+00 1.62583330e+01 11 -8.36311476e+00 7.52827480e+00 1.62617868e+01 | -8.36311476e+00 7.52827480e+00 1.62617868e+01 12 -5.68393557e+00 -7.52860231e+00 -1.62735800e+01 | -5.68393557e+00 -7.52860231e+00 -1.62735800e+01 13 7.57394935e+00 7.64920650e+00 -1.62465398e+01 | 7.57394935e+00 7.64920650e+00 -1.62465398e+01 14 6.47310098e+00 -7.64887900e+00 1.62583330e+01 | 6.47310098e+00 -7.64887900e+00 1.62583330e+01 15 -8.36311476e+00 7.52827480e+00 1.62617868e+01 | -8.36311476e+00 7.52827480e+00 1.62617868e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = TFT (Configuration in file "config-V-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -10.559994129540575 2^p V(r_1,...,r_N) = -10.559994129540547 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 -1.89068986e-01 -1.21633807e+01 -2.48687039e+00 | -1.89068986e-01 -1.21633807e+01 -2.48687039e+00 1 -2.45304788e-01 1.20400967e+01 -1.63234058e+00 | -2.45304788e-01 1.20400967e+01 -1.63234058e+00 2 1.43003782e+00 -1.24610992e+01 1.93262066e+00 | 1.43003782e+00 -1.24610992e+01 1.93262066e+00 3 -9.95664046e-01 1.25843831e+01 2.18659031e+00 | -9.95664046e-01 1.25843831e+01 2.18659031e+00 4 -1.89068986e-01 -1.21633807e+01 -2.48687039e+00 | -1.89068986e-01 -1.21633807e+01 -2.48687039e+00 5 -2.45304788e-01 1.20400967e+01 -1.63234058e+00 | -2.45304788e-01 1.20400967e+01 -1.63234058e+00 6 1.43003782e+00 -1.24610992e+01 1.93262066e+00 | 1.43003782e+00 -1.24610992e+01 1.93262066e+00 7 -9.95664046e-01 1.25843831e+01 2.18659031e+00 | -9.95664046e-01 1.25843831e+01 2.18659031e+00 8 -1.89068986e-01 -1.21633807e+01 -2.48687039e+00 | -1.89068986e-01 -1.21633807e+01 -2.48687039e+00 9 -2.45304788e-01 1.20400967e+01 -1.63234058e+00 | -2.45304788e-01 1.20400967e+01 -1.63234058e+00 10 1.43003782e+00 -1.24610992e+01 1.93262066e+00 | 1.43003782e+00 -1.24610992e+01 1.93262066e+00 11 -9.95664046e-01 1.25843831e+01 2.18659031e+00 | -9.95664046e-01 1.25843831e+01 2.18659031e+00 12 -1.89068986e-01 -1.21633807e+01 -2.48687039e+00 | -1.89068986e-01 -1.21633807e+01 -2.48687039e+00 13 -2.45304788e-01 1.20400967e+01 -1.63234058e+00 | -2.45304788e-01 1.20400967e+01 -1.63234058e+00 14 1.43003782e+00 -1.24610992e+01 1.93262066e+00 | 1.43003782e+00 -1.24610992e+01 1.93262066e+00 15 -9.95664046e-01 1.25843831e+01 2.18659031e+00 | -9.95664046e-01 1.25843831e+01 2.18659031e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = TFF (Configuration in file "config-V-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -10.279247344896296 2^p V(r_1,...,r_N) = -10.279247344896302 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 -4.27798680e-01 -1.14865268e+01 -9.26902830e+00 | -4.27798680e-01 -1.14865268e+01 -9.26902830e+00 1 1.77405679e-02 8.94037423e+00 -9.97492886e+00 | 1.77405679e-02 8.94037423e+00 -9.97492886e+00 2 2.30503233e-01 -8.75413382e+00 9.78154053e+00 | 2.30503233e-01 -8.75413382e+00 9.78154053e+00 3 1.79554879e-01 1.13002864e+01 9.46241664e+00 | 1.79554879e-01 1.13002864e+01 9.46241664e+00 4 -4.27798680e-01 -1.14865268e+01 -9.26902830e+00 | -4.27798680e-01 -1.14865268e+01 -9.26902830e+00 5 1.77405679e-02 8.94037423e+00 -9.97492886e+00 | 1.77405679e-02 8.94037423e+00 -9.97492886e+00 6 2.30503233e-01 -8.75413382e+00 9.78154053e+00 | 2.30503233e-01 -8.75413382e+00 9.78154053e+00 7 1.79554879e-01 1.13002864e+01 9.46241664e+00 | 1.79554879e-01 1.13002864e+01 9.46241664e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = FTT (Configuration in file "config-V-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -21.43388388746406 2^p V(r_1,...,r_N) = -21.433883887464066 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 -9.89859597e+00 -7.36985137e+00 -7.29346527e+00 | -9.89859597e+00 -7.36985137e+00 -7.29346527e+00 1 8.97562761e+00 3.19310791e+00 -3.56537980e+00 | 8.97562761e+00 3.19310791e+00 -3.56537980e+00 2 1.06067133e+01 -3.40382373e+00 2.98498217e+00 | 1.06067133e+01 -3.40382373e+00 2.98498217e+00 3 -9.68374493e+00 7.58056719e+00 7.87386291e+00 | -9.68374493e+00 7.58056719e+00 7.87386291e+00 4 -9.89859597e+00 -7.36985137e+00 -7.29346527e+00 | -9.89859597e+00 -7.36985137e+00 -7.29346527e+00 5 8.97562761e+00 3.19310791e+00 -3.56537980e+00 | 8.97562761e+00 3.19310791e+00 -3.56537980e+00 6 1.06067133e+01 -3.40382373e+00 2.98498217e+00 | 1.06067133e+01 -3.40382373e+00 2.98498217e+00 7 -9.68374493e+00 7.58056719e+00 7.87386291e+00 | -9.68374493e+00 7.58056719e+00 7.87386291e+00 8 -9.89859597e+00 -7.36985137e+00 -7.29346527e+00 | -9.89859597e+00 -7.36985137e+00 -7.29346527e+00 9 8.97562761e+00 3.19310791e+00 -3.56537980e+00 | 8.97562761e+00 3.19310791e+00 -3.56537980e+00 10 1.06067133e+01 -3.40382373e+00 2.98498217e+00 | 1.06067133e+01 -3.40382373e+00 2.98498217e+00 11 -9.68374493e+00 7.58056719e+00 7.87386291e+00 | -9.68374493e+00 7.58056719e+00 7.87386291e+00 12 -9.89859597e+00 -7.36985137e+00 -7.29346527e+00 | -9.89859597e+00 -7.36985137e+00 -7.29346527e+00 13 8.97562761e+00 3.19310791e+00 -3.56537980e+00 | 8.97562761e+00 3.19310791e+00 -3.56537980e+00 14 1.06067133e+01 -3.40382373e+00 2.98498217e+00 | 1.06067133e+01 -3.40382373e+00 2.98498217e+00 15 -9.68374493e+00 7.58056719e+00 7.87386291e+00 | -9.68374493e+00 7.58056719e+00 7.87386291e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = FTF (Configuration in file "config-V-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -10.80207769442559 2^p V(r_1,...,r_N) = -10.802077694425613 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 -8.08350876e+00 -2.86652966e+00 -1.03941791e+01 | -8.08350876e+00 -2.86652966e+00 -1.03941791e+01 1 9.19054874e+00 2.46187144e+00 -8.71714871e+00 | 9.19054874e+00 2.46187144e+00 -8.71714871e+00 2 7.72108999e+00 -2.33565763e+00 1.07796533e+01 | 7.72108999e+00 -2.33565763e+00 1.07796533e+01 3 -8.82812997e+00 2.74031585e+00 8.33167456e+00 | -8.82812997e+00 2.74031585e+00 8.33167456e+00 4 -8.08350876e+00 -2.86652966e+00 -1.03941791e+01 | -8.08350876e+00 -2.86652966e+00 -1.03941791e+01 5 9.19054874e+00 2.46187144e+00 -8.71714871e+00 | 9.19054874e+00 2.46187144e+00 -8.71714871e+00 6 7.72108999e+00 -2.33565763e+00 1.07796533e+01 | 7.72108999e+00 -2.33565763e+00 1.07796533e+01 7 -8.82812997e+00 2.74031585e+00 8.33167456e+00 | -8.82812997e+00 2.74031585e+00 8.33167456e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = FFT (Configuration in file "config-V-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -15.555868404924231 2^p V(r_1,...,r_N) = -15.55586840492423 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 -6.41634961e+00 -9.32861736e+00 2.28757243e+00 | -6.41634961e+00 -9.32861736e+00 2.28757243e+00 1 7.78891683e+00 8.30607476e+00 2.28709223e+00 | 7.78891683e+00 8.30607476e+00 2.28709223e+00 2 7.03296357e+00 -5.69866629e+00 -1.32454606e+00 | 7.03296357e+00 -5.69866629e+00 -1.32454606e+00 3 -8.40553079e+00 6.72120889e+00 -3.25011861e+00 | -8.40553079e+00 6.72120889e+00 -3.25011861e+00 4 -6.41634961e+00 -9.32861736e+00 2.28757243e+00 | -6.41634961e+00 -9.32861736e+00 2.28757243e+00 5 7.78891683e+00 8.30607476e+00 2.28709223e+00 | 7.78891683e+00 8.30607476e+00 2.28709223e+00 6 7.03296357e+00 -5.69866629e+00 -1.32454606e+00 | 7.03296357e+00 -5.69866629e+00 -1.32454606e+00 7 -8.40553079e+00 6.72120889e+00 -3.25011861e+00 | -8.40553079e+00 6.72120889e+00 -3.25011861e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H V, PBC = TTT (Configuration in file "config-HV-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)) = -128.1782828484924 2^p V(r_1,...,r_N) = -128.17828284849222 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 -2.19048520e+00 -2.71579703e+00 -9.56083335e-01 | -2.19048520e+00 -2.71579703e+00 -9.56083335e-01 1 2.77158143e+00 1.45463804e+00 -1.89112528e+00 | 2.77158143e+00 1.45463804e+00 -1.89112528e+00 2 1.43051501e+00 6.82534452e-01 6.36606381e-01 | 1.43051501e+00 6.82534452e-01 6.36606381e-01 3 -2.01161124e+00 5.78624544e-01 2.21060224e+00 | -2.01161124e+00 5.78624544e-01 2.21060224e+00 4 -2.19048520e+00 -2.71579703e+00 -9.56083335e-01 | -2.19048520e+00 -2.71579703e+00 -9.56083335e-01 5 2.77158143e+00 1.45463804e+00 -1.89112528e+00 | 2.77158143e+00 1.45463804e+00 -1.89112528e+00 6 1.43051501e+00 6.82534452e-01 6.36606381e-01 | 1.43051501e+00 6.82534452e-01 6.36606381e-01 7 -2.01161124e+00 5.78624544e-01 2.21060224e+00 | -2.01161124e+00 5.78624544e-01 2.21060224e+00 8 -2.19048520e+00 -2.71579703e+00 -9.56083335e-01 | -2.19048520e+00 -2.71579703e+00 -9.56083335e-01 9 2.77158143e+00 1.45463804e+00 -1.89112528e+00 | 2.77158143e+00 1.45463804e+00 -1.89112528e+00 10 1.43051501e+00 6.82534452e-01 6.36606381e-01 | 1.43051501e+00 6.82534452e-01 6.36606381e-01 11 -2.01161124e+00 5.78624544e-01 2.21060224e+00 | -2.01161124e+00 5.78624544e-01 2.21060224e+00 12 -2.19048520e+00 -2.71579703e+00 -9.56083335e-01 | -2.19048520e+00 -2.71579703e+00 -9.56083335e-01 13 2.77158143e+00 1.45463804e+00 -1.89112528e+00 | 2.77158143e+00 1.45463804e+00 -1.89112528e+00 14 1.43051501e+00 6.82534452e-01 6.36606381e-01 | 1.43051501e+00 6.82534452e-01 6.36606381e-01 15 -2.01161124e+00 5.78624544e-01 2.21060224e+00 | -2.01161124e+00 5.78624544e-01 2.21060224e+00 16 -2.19048520e+00 -2.71579703e+00 -9.56083335e-01 | -2.19048520e+00 -2.71579703e+00 -9.56083335e-01 17 2.77158143e+00 1.45463804e+00 -1.89112528e+00 | 2.77158143e+00 1.45463804e+00 -1.89112528e+00 18 1.43051501e+00 6.82534452e-01 6.36606381e-01 | 1.43051501e+00 6.82534452e-01 6.36606381e-01 19 -2.01161124e+00 5.78624544e-01 2.21060224e+00 | -2.01161124e+00 5.78624544e-01 2.21060224e+00 20 -2.19048520e+00 -2.71579703e+00 -9.56083335e-01 | -2.19048520e+00 -2.71579703e+00 -9.56083335e-01 21 2.77158143e+00 1.45463804e+00 -1.89112528e+00 | 2.77158143e+00 1.45463804e+00 -1.89112528e+00 22 1.43051501e+00 6.82534452e-01 6.36606381e-01 | 1.43051501e+00 6.82534452e-01 6.36606381e-01 23 -2.01161124e+00 5.78624544e-01 2.21060224e+00 | -2.01161124e+00 5.78624544e-01 2.21060224e+00 24 -2.19048520e+00 -2.71579703e+00 -9.56083335e-01 | -2.19048520e+00 -2.71579703e+00 -9.56083335e-01 25 2.77158143e+00 1.45463804e+00 -1.89112528e+00 | 2.77158143e+00 1.45463804e+00 -1.89112528e+00 26 1.43051501e+00 6.82534452e-01 6.36606381e-01 | 1.43051501e+00 6.82534452e-01 6.36606381e-01 27 -2.01161124e+00 5.78624544e-01 2.21060224e+00 | -2.01161124e+00 5.78624544e-01 2.21060224e+00 28 -2.19048520e+00 -2.71579703e+00 -9.56083335e-01 | -2.19048520e+00 -2.71579703e+00 -9.56083335e-01 29 2.77158143e+00 1.45463804e+00 -1.89112528e+00 | 2.77158143e+00 1.45463804e+00 -1.89112528e+00 30 1.43051501e+00 6.82534452e-01 6.36606381e-01 | 1.43051501e+00 6.82534452e-01 6.36606381e-01 31 -2.01161124e+00 5.78624544e-01 2.21060224e+00 | -2.01161124e+00 5.78624544e-01 2.21060224e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H V, PBC = TTF (Configuration in file "config-HV-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)) = -59.363778122885044 2^p V(r_1,...,r_N) = -59.36377812288505 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 1.61717659e+00 -8.71156200e-01 -1.60270360e+00 | 1.61717659e+00 -8.71156200e-01 -1.60270360e+00 1 -5.39017760e+00 2.11027123e-01 -3.16591570e+00 | -5.39017760e+00 2.11027123e-01 -3.16591570e+00 2 -1.20343592e+00 -1.53662128e+00 1.23876303e+00 | -1.20343592e+00 -1.53662128e+00 1.23876303e+00 3 4.97643693e+00 2.19675035e+00 3.52985628e+00 | 4.97643693e+00 2.19675035e+00 3.52985628e+00 4 1.61717659e+00 -8.71156200e-01 -1.60270360e+00 | 1.61717659e+00 -8.71156200e-01 -1.60270360e+00 5 -5.39017760e+00 2.11027123e-01 -3.16591570e+00 | -5.39017760e+00 2.11027123e-01 -3.16591570e+00 6 -1.20343592e+00 -1.53662128e+00 1.23876303e+00 | -1.20343592e+00 -1.53662128e+00 1.23876303e+00 7 4.97643693e+00 2.19675035e+00 3.52985628e+00 | 4.97643693e+00 2.19675035e+00 3.52985628e+00 8 1.61717659e+00 -8.71156200e-01 -1.60270360e+00 | 1.61717659e+00 -8.71156200e-01 -1.60270360e+00 9 -5.39017760e+00 2.11027123e-01 -3.16591570e+00 | -5.39017760e+00 2.11027123e-01 -3.16591570e+00 10 -1.20343592e+00 -1.53662128e+00 1.23876303e+00 | -1.20343592e+00 -1.53662128e+00 1.23876303e+00 11 4.97643693e+00 2.19675035e+00 3.52985628e+00 | 4.97643693e+00 2.19675035e+00 3.52985628e+00 12 1.61717659e+00 -8.71156200e-01 -1.60270360e+00 | 1.61717659e+00 -8.71156200e-01 -1.60270360e+00 13 -5.39017760e+00 2.11027123e-01 -3.16591570e+00 | -5.39017760e+00 2.11027123e-01 -3.16591570e+00 14 -1.20343592e+00 -1.53662128e+00 1.23876303e+00 | -1.20343592e+00 -1.53662128e+00 1.23876303e+00 15 4.97643693e+00 2.19675035e+00 3.52985628e+00 | 4.97643693e+00 2.19675035e+00 3.52985628e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H V, PBC = TFT (Configuration in file "config-HV-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)) = -62.93766591679334 2^p V(r_1,...,r_N) = -62.937665916793364 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 -1.28181580e+00 -1.20740771e+00 -6.13159406e-01 | -1.28181580e+00 -1.20740771e+00 -6.13159406e-01 1 8.63820801e-01 3.44555468e+00 -2.61756961e+00 | 8.63820801e-01 3.44555468e+00 -2.61756961e+00 2 8.65327009e-01 -1.47757686e+00 2.77771492e+00 | 8.65327009e-01 -1.47757686e+00 2.77771492e+00 3 -4.47332007e-01 -7.60570120e-01 4.53014096e-01 | -4.47332007e-01 -7.60570120e-01 4.53014096e-01 4 -1.28181580e+00 -1.20740771e+00 -6.13159406e-01 | -1.28181580e+00 -1.20740771e+00 -6.13159406e-01 5 8.63820801e-01 3.44555468e+00 -2.61756961e+00 | 8.63820801e-01 3.44555468e+00 -2.61756961e+00 6 8.65327009e-01 -1.47757686e+00 2.77771492e+00 | 8.65327009e-01 -1.47757686e+00 2.77771492e+00 7 -4.47332007e-01 -7.60570120e-01 4.53014096e-01 | -4.47332007e-01 -7.60570120e-01 4.53014096e-01 8 -1.28181580e+00 -1.20740771e+00 -6.13159406e-01 | -1.28181580e+00 -1.20740771e+00 -6.13159406e-01 9 8.63820801e-01 3.44555468e+00 -2.61756961e+00 | 8.63820801e-01 3.44555468e+00 -2.61756961e+00 10 8.65327009e-01 -1.47757686e+00 2.77771492e+00 | 8.65327009e-01 -1.47757686e+00 2.77771492e+00 11 -4.47332007e-01 -7.60570120e-01 4.53014096e-01 | -4.47332007e-01 -7.60570120e-01 4.53014096e-01 12 -1.28181580e+00 -1.20740771e+00 -6.13159406e-01 | -1.28181580e+00 -1.20740771e+00 -6.13159406e-01 13 8.63820801e-01 3.44555468e+00 -2.61756961e+00 | 8.63820801e-01 3.44555468e+00 -2.61756961e+00 14 8.65327009e-01 -1.47757686e+00 2.77771492e+00 | 8.65327009e-01 -1.47757686e+00 2.77771492e+00 15 -4.47332007e-01 -7.60570120e-01 4.53014096e-01 | -4.47332007e-01 -7.60570120e-01 4.53014096e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H V, PBC = TFF (Configuration in file "config-HV-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)) = -28.029654035371298 2^p V(r_1,...,r_N) = -28.02965403537129 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 -1.25435333e+00 -1.34115599e+00 -1.08165808e+00 | -1.25435333e+00 -1.34115599e+00 -1.08165808e+00 1 2.07735714e+00 -1.46955770e+00 1.40372420e+00 | 2.07735714e+00 -1.46955770e+00 1.40372420e+00 2 8.93304752e-01 1.13637719e+00 -1.76047631e+00 | 8.93304752e-01 1.13637719e+00 -1.76047631e+00 3 -1.71630856e+00 1.67433650e+00 1.43841018e+00 | -1.71630856e+00 1.67433650e+00 1.43841018e+00 4 -1.25435333e+00 -1.34115599e+00 -1.08165808e+00 | -1.25435333e+00 -1.34115599e+00 -1.08165808e+00 5 2.07735714e+00 -1.46955770e+00 1.40372420e+00 | 2.07735714e+00 -1.46955770e+00 1.40372420e+00 6 8.93304752e-01 1.13637719e+00 -1.76047631e+00 | 8.93304752e-01 1.13637719e+00 -1.76047631e+00 7 -1.71630856e+00 1.67433650e+00 1.43841018e+00 | -1.71630856e+00 1.67433650e+00 1.43841018e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H V, PBC = FTT (Configuration in file "config-HV-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)) = -61.54772732385392 2^p V(r_1,...,r_N) = -61.54772732385398 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 8.18786486e-01 -1.82689455e+00 -9.05719971e-01 | 8.18786486e-01 -1.82689455e+00 -9.05719971e-01 1 -4.96992879e-01 -6.33512436e-01 8.84142159e-01 | -4.96992879e-01 -6.33512436e-01 8.84142159e-01 2 -1.98584840e+00 9.25188949e-01 5.79558193e-01 | -1.98584840e+00 9.25188949e-01 5.79558193e-01 3 1.66405480e+00 1.53521804e+00 -5.57980381e-01 | 1.66405480e+00 1.53521804e+00 -5.57980381e-01 4 8.18786486e-01 -1.82689455e+00 -9.05719971e-01 | 8.18786486e-01 -1.82689455e+00 -9.05719971e-01 5 -4.96992879e-01 -6.33512436e-01 8.84142159e-01 | -4.96992879e-01 -6.33512436e-01 8.84142159e-01 6 -1.98584840e+00 9.25188949e-01 5.79558193e-01 | -1.98584840e+00 9.25188949e-01 5.79558193e-01 7 1.66405480e+00 1.53521804e+00 -5.57980381e-01 | 1.66405480e+00 1.53521804e+00 -5.57980381e-01 8 8.18786486e-01 -1.82689455e+00 -9.05719971e-01 | 8.18786486e-01 -1.82689455e+00 -9.05719971e-01 9 -4.96992879e-01 -6.33512436e-01 8.84142159e-01 | -4.96992879e-01 -6.33512436e-01 8.84142159e-01 10 -1.98584840e+00 9.25188949e-01 5.79558193e-01 | -1.98584840e+00 9.25188949e-01 5.79558193e-01 11 1.66405480e+00 1.53521804e+00 -5.57980381e-01 | 1.66405480e+00 1.53521804e+00 -5.57980381e-01 12 8.18786486e-01 -1.82689455e+00 -9.05719971e-01 | 8.18786486e-01 -1.82689455e+00 -9.05719971e-01 13 -4.96992879e-01 -6.33512436e-01 8.84142159e-01 | -4.96992879e-01 -6.33512436e-01 8.84142159e-01 14 -1.98584840e+00 9.25188949e-01 5.79558193e-01 | -1.98584840e+00 9.25188949e-01 5.79558193e-01 15 1.66405480e+00 1.53521804e+00 -5.57980381e-01 | 1.66405480e+00 1.53521804e+00 -5.57980381e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H V, PBC = FTF (Configuration in file "config-HV-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)) = -30.320171452611543 2^p V(r_1,...,r_N) = -30.32017145261154 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 1.97694291e-01 6.32062131e-01 -8.17122656e-01 | 1.97694291e-01 6.32062131e-01 -8.17122656e-01 1 -1.06045105e+00 -1.75708553e-01 4.27500258e-01 | -1.06045105e+00 -1.75708553e-01 4.27500258e-01 2 -5.48226485e-01 -8.76945782e-01 8.00394088e-01 | -5.48226485e-01 -8.76945782e-01 8.00394088e-01 3 1.41098324e+00 4.20592204e-01 -4.10771690e-01 | 1.41098324e+00 4.20592204e-01 -4.10771690e-01 4 1.97694291e-01 6.32062131e-01 -8.17122656e-01 | 1.97694291e-01 6.32062131e-01 -8.17122656e-01 5 -1.06045105e+00 -1.75708553e-01 4.27500258e-01 | -1.06045105e+00 -1.75708553e-01 4.27500258e-01 6 -5.48226485e-01 -8.76945782e-01 8.00394088e-01 | -5.48226485e-01 -8.76945782e-01 8.00394088e-01 7 1.41098324e+00 4.20592204e-01 -4.10771690e-01 | 1.41098324e+00 4.20592204e-01 -4.10771690e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H V, PBC = FFT (Configuration in file "config-HV-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)) = -24.678277566145905 2^p V(r_1,...,r_N) = -24.67827756614591 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 -4.28701241e+00 -6.21556696e+00 -4.01433151e+00 | -4.28701241e+00 -6.21556696e+00 -4.01433151e+00 1 4.54236655e+00 4.57030315e+00 -3.49883403e+00 | 4.54236655e+00 4.57030315e+00 -3.49883403e+00 2 6.72527865e+00 -6.78727228e+00 2.94048645e+00 | 6.72527865e+00 -6.78727228e+00 2.94048645e+00 3 -6.98063279e+00 8.43253609e+00 4.57267909e+00 | -6.98063279e+00 8.43253609e+00 4.57267909e+00 4 -4.28701241e+00 -6.21556696e+00 -4.01433151e+00 | -4.28701241e+00 -6.21556696e+00 -4.01433151e+00 5 4.54236655e+00 4.57030315e+00 -3.49883403e+00 | 4.54236655e+00 4.57030315e+00 -3.49883403e+00 6 6.72527865e+00 -6.78727228e+00 2.94048645e+00 | 6.72527865e+00 -6.78727228e+00 2.94048645e+00 7 -6.98063279e+00 8.43253609e+00 4.57267909e+00 | -6.98063279e+00 8.43253609e+00 4.57267909e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute. === Verification check vc-periodicity-support end (2021-02-15 12:52:10) ===