Model Extended KIM ID = === Verification check vc-periodicity-support start (2021-02-15 12:49:46) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ShimKoKim_2013_NiVH__MO_612225165948_000 Supported species : H Ni 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)) = -4.77300919856243 2^p V(r_1,...,r_N) = -4.773009198562445 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 -7.97350458e-02 5.02651327e-01 1.66214446e-01 | -7.97350458e-02 5.02651327e-01 1.66214446e-01 1 6.77831108e-01 -6.64841580e-01 -2.27555719e-02 | 6.77831108e-01 -6.64841580e-01 -2.27555719e-02 2 -2.27655250e-01 -1.65184086e-01 3.96968694e-01 | -2.27655250e-01 -1.65184086e-01 3.96968694e-01 3 -3.70440812e-01 3.27374339e-01 -5.40427568e-01 | -3.70440812e-01 3.27374339e-01 -5.40427568e-01 4 -7.97350458e-02 5.02651327e-01 1.66214446e-01 | -7.97350458e-02 5.02651327e-01 1.66214446e-01 5 6.77831108e-01 -6.64841580e-01 -2.27555719e-02 | 6.77831108e-01 -6.64841580e-01 -2.27555719e-02 6 -2.27655250e-01 -1.65184086e-01 3.96968694e-01 | -2.27655250e-01 -1.65184086e-01 3.96968694e-01 7 -3.70440812e-01 3.27374339e-01 -5.40427568e-01 | -3.70440812e-01 3.27374339e-01 -5.40427568e-01 8 -7.97350458e-02 5.02651327e-01 1.66214446e-01 | -7.97350458e-02 5.02651327e-01 1.66214446e-01 9 6.77831108e-01 -6.64841580e-01 -2.27555719e-02 | 6.77831108e-01 -6.64841580e-01 -2.27555719e-02 10 -2.27655250e-01 -1.65184086e-01 3.96968694e-01 | -2.27655250e-01 -1.65184086e-01 3.96968694e-01 11 -3.70440812e-01 3.27374339e-01 -5.40427568e-01 | -3.70440812e-01 3.27374339e-01 -5.40427568e-01 12 -7.97350458e-02 5.02651327e-01 1.66214446e-01 | -7.97350458e-02 5.02651327e-01 1.66214446e-01 13 6.77831108e-01 -6.64841580e-01 -2.27555719e-02 | 6.77831108e-01 -6.64841580e-01 -2.27555719e-02 14 -2.27655250e-01 -1.65184086e-01 3.96968694e-01 | -2.27655250e-01 -1.65184086e-01 3.96968694e-01 15 -3.70440812e-01 3.27374339e-01 -5.40427568e-01 | -3.70440812e-01 3.27374339e-01 -5.40427568e-01 16 -7.97350458e-02 5.02651327e-01 1.66214446e-01 | -7.97350458e-02 5.02651327e-01 1.66214446e-01 17 6.77831108e-01 -6.64841580e-01 -2.27555719e-02 | 6.77831108e-01 -6.64841580e-01 -2.27555719e-02 18 -2.27655250e-01 -1.65184086e-01 3.96968694e-01 | -2.27655250e-01 -1.65184086e-01 3.96968694e-01 19 -3.70440812e-01 3.27374339e-01 -5.40427568e-01 | -3.70440812e-01 3.27374339e-01 -5.40427568e-01 20 -7.97350458e-02 5.02651327e-01 1.66214446e-01 | -7.97350458e-02 5.02651327e-01 1.66214446e-01 21 6.77831108e-01 -6.64841580e-01 -2.27555719e-02 | 6.77831108e-01 -6.64841580e-01 -2.27555719e-02 22 -2.27655250e-01 -1.65184086e-01 3.96968694e-01 | -2.27655250e-01 -1.65184086e-01 3.96968694e-01 23 -3.70440812e-01 3.27374339e-01 -5.40427568e-01 | -3.70440812e-01 3.27374339e-01 -5.40427568e-01 24 -7.97350458e-02 5.02651327e-01 1.66214446e-01 | -7.97350458e-02 5.02651327e-01 1.66214446e-01 25 6.77831108e-01 -6.64841580e-01 -2.27555719e-02 | 6.77831108e-01 -6.64841580e-01 -2.27555719e-02 26 -2.27655250e-01 -1.65184086e-01 3.96968694e-01 | -2.27655250e-01 -1.65184086e-01 3.96968694e-01 27 -3.70440812e-01 3.27374339e-01 -5.40427568e-01 | -3.70440812e-01 3.27374339e-01 -5.40427568e-01 28 -7.97350458e-02 5.02651327e-01 1.66214446e-01 | -7.97350458e-02 5.02651327e-01 1.66214446e-01 29 6.77831108e-01 -6.64841580e-01 -2.27555719e-02 | 6.77831108e-01 -6.64841580e-01 -2.27555719e-02 30 -2.27655250e-01 -1.65184086e-01 3.96968694e-01 | -2.27655250e-01 -1.65184086e-01 3.96968694e-01 31 -3.70440812e-01 3.27374339e-01 -5.40427568e-01 | -3.70440812e-01 3.27374339e-01 -5.40427568e-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)) = -2.803942061208924 2^p V(r_1,...,r_N) = -2.803942061208923 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 5.87748635e-01 7.38516059e-01 5.17720752e-02 | 5.87748635e-01 7.38516059e-01 5.17720752e-02 1 -5.56235272e-01 -1.02820036e+00 6.99021430e-01 | -5.56235272e-01 -1.02820036e+00 6.99021430e-01 2 -3.23815237e-01 4.14774678e-01 -3.01381443e-01 | -3.23815237e-01 4.14774678e-01 -3.01381443e-01 3 2.92301874e-01 -1.25090373e-01 -4.49412062e-01 | 2.92301874e-01 -1.25090373e-01 -4.49412062e-01 4 5.87748635e-01 7.38516059e-01 5.17720752e-02 | 5.87748635e-01 7.38516059e-01 5.17720752e-02 5 -5.56235272e-01 -1.02820036e+00 6.99021430e-01 | -5.56235272e-01 -1.02820036e+00 6.99021430e-01 6 -3.23815237e-01 4.14774678e-01 -3.01381443e-01 | -3.23815237e-01 4.14774678e-01 -3.01381443e-01 7 2.92301874e-01 -1.25090373e-01 -4.49412062e-01 | 2.92301874e-01 -1.25090373e-01 -4.49412062e-01 8 5.87748635e-01 7.38516059e-01 5.17720752e-02 | 5.87748635e-01 7.38516059e-01 5.17720752e-02 9 -5.56235272e-01 -1.02820036e+00 6.99021430e-01 | -5.56235272e-01 -1.02820036e+00 6.99021430e-01 10 -3.23815237e-01 4.14774678e-01 -3.01381443e-01 | -3.23815237e-01 4.14774678e-01 -3.01381443e-01 11 2.92301874e-01 -1.25090373e-01 -4.49412062e-01 | 2.92301874e-01 -1.25090373e-01 -4.49412062e-01 12 5.87748635e-01 7.38516059e-01 5.17720752e-02 | 5.87748635e-01 7.38516059e-01 5.17720752e-02 13 -5.56235272e-01 -1.02820036e+00 6.99021430e-01 | -5.56235272e-01 -1.02820036e+00 6.99021430e-01 14 -3.23815237e-01 4.14774678e-01 -3.01381443e-01 | -3.23815237e-01 4.14774678e-01 -3.01381443e-01 15 2.92301874e-01 -1.25090373e-01 -4.49412062e-01 | 2.92301874e-01 -1.25090373e-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)) = -2.7001292046310037 2^p V(r_1,...,r_N) = -2.700129204630999 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 2.23711417e-01 4.53155878e-01 -3.19948800e-01 | 2.23711417e-01 4.53155878e-01 -3.19948800e-01 1 -3.42183236e-01 -6.20804849e-01 -3.87535137e-01 | -3.42183236e-01 -6.20804849e-01 -3.87535137e-01 2 -9.90499077e-01 6.73380153e-01 8.64362632e-01 | -9.90499077e-01 6.73380153e-01 8.64362632e-01 3 1.10897090e+00 -5.05731182e-01 -1.56878696e-01 | 1.10897090e+00 -5.05731182e-01 -1.56878696e-01 4 2.23711417e-01 4.53155878e-01 -3.19948800e-01 | 2.23711417e-01 4.53155878e-01 -3.19948800e-01 5 -3.42183236e-01 -6.20804849e-01 -3.87535137e-01 | -3.42183236e-01 -6.20804849e-01 -3.87535137e-01 6 -9.90499077e-01 6.73380153e-01 8.64362632e-01 | -9.90499077e-01 6.73380153e-01 8.64362632e-01 7 1.10897090e+00 -5.05731182e-01 -1.56878696e-01 | 1.10897090e+00 -5.05731182e-01 -1.56878696e-01 8 2.23711417e-01 4.53155878e-01 -3.19948800e-01 | 2.23711417e-01 4.53155878e-01 -3.19948800e-01 9 -3.42183236e-01 -6.20804849e-01 -3.87535137e-01 | -3.42183236e-01 -6.20804849e-01 -3.87535137e-01 10 -9.90499077e-01 6.73380153e-01 8.64362632e-01 | -9.90499077e-01 6.73380153e-01 8.64362632e-01 11 1.10897090e+00 -5.05731182e-01 -1.56878696e-01 | 1.10897090e+00 -5.05731182e-01 -1.56878696e-01 12 2.23711417e-01 4.53155878e-01 -3.19948800e-01 | 2.23711417e-01 4.53155878e-01 -3.19948800e-01 13 -3.42183236e-01 -6.20804849e-01 -3.87535137e-01 | -3.42183236e-01 -6.20804849e-01 -3.87535137e-01 14 -9.90499077e-01 6.73380153e-01 8.64362632e-01 | -9.90499077e-01 6.73380153e-01 8.64362632e-01 15 1.10897090e+00 -5.05731182e-01 -1.56878696e-01 | 1.10897090e+00 -5.05731182e-01 -1.56878696e-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)) = -1.1781931110746535 2^p V(r_1,...,r_N) = -1.178193111074653 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 5.92491204e-01 2.14273698e-01 | 5.64770181e-01 5.92491204e-01 2.14273698e-01 1 -6.79809539e-01 -4.37249277e-01 2.58179206e-01 | -6.79809539e-01 -4.37249277e-01 2.58179206e-01 2 -3.00771994e-01 1.80262135e-01 -1.64707232e-01 | -3.00771994e-01 1.80262135e-01 -1.64707232e-01 3 4.15811352e-01 -3.35504062e-01 -3.07745673e-01 | 4.15811352e-01 -3.35504062e-01 -3.07745673e-01 4 5.64770181e-01 5.92491204e-01 2.14273698e-01 | 5.64770181e-01 5.92491204e-01 2.14273698e-01 5 -6.79809539e-01 -4.37249277e-01 2.58179206e-01 | -6.79809539e-01 -4.37249277e-01 2.58179206e-01 6 -3.00771994e-01 1.80262135e-01 -1.64707232e-01 | -3.00771994e-01 1.80262135e-01 -1.64707232e-01 7 4.15811352e-01 -3.35504062e-01 -3.07745673e-01 | 4.15811352e-01 -3.35504062e-01 -3.07745673e-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)) = -3.51612608531888 2^p V(r_1,...,r_N) = -3.5161260853188856 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 7.53579167e-02 3.20812071e-01 -2.01697766e-02 | 7.53579167e-02 3.20812071e-01 -2.01697766e-02 1 2.06143185e-01 8.71367297e-01 -6.47674694e-01 | 2.06143185e-01 8.71367297e-01 -6.47674694e-01 2 -7.29590509e-01 -1.36809860e+00 1.36555197e+00 | -7.29590509e-01 -1.36809860e+00 1.36555197e+00 3 4.48089407e-01 1.75919230e-01 -6.97707500e-01 | 4.48089407e-01 1.75919230e-01 -6.97707500e-01 4 7.53579167e-02 3.20812071e-01 -2.01697766e-02 | 7.53579167e-02 3.20812071e-01 -2.01697766e-02 5 2.06143185e-01 8.71367297e-01 -6.47674694e-01 | 2.06143185e-01 8.71367297e-01 -6.47674694e-01 6 -7.29590509e-01 -1.36809860e+00 1.36555197e+00 | -7.29590509e-01 -1.36809860e+00 1.36555197e+00 7 4.48089407e-01 1.75919230e-01 -6.97707500e-01 | 4.48089407e-01 1.75919230e-01 -6.97707500e-01 8 7.53579167e-02 3.20812071e-01 -2.01697766e-02 | 7.53579167e-02 3.20812071e-01 -2.01697766e-02 9 2.06143185e-01 8.71367297e-01 -6.47674694e-01 | 2.06143185e-01 8.71367297e-01 -6.47674694e-01 10 -7.29590509e-01 -1.36809860e+00 1.36555197e+00 | -7.29590509e-01 -1.36809860e+00 1.36555197e+00 11 4.48089407e-01 1.75919230e-01 -6.97707500e-01 | 4.48089407e-01 1.75919230e-01 -6.97707500e-01 12 7.53579167e-02 3.20812071e-01 -2.01697766e-02 | 7.53579167e-02 3.20812071e-01 -2.01697766e-02 13 2.06143185e-01 8.71367297e-01 -6.47674694e-01 | 2.06143185e-01 8.71367297e-01 -6.47674694e-01 14 -7.29590509e-01 -1.36809860e+00 1.36555197e+00 | -7.29590509e-01 -1.36809860e+00 1.36555197e+00 15 4.48089407e-01 1.75919230e-01 -6.97707500e-01 | 4.48089407e-01 1.75919230e-01 -6.97707500e-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)) = -2.0825071276948597 2^p V(r_1,...,r_N) = -2.0825071276948606 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 1.12516070e+00 2.91907575e-01 5.47005169e-01 | 1.12516070e+00 2.91907575e-01 5.47005169e-01 1 -9.59209737e-01 -1.07164050e+00 6.08312806e-01 | -9.59209737e-01 -1.07164050e+00 6.08312806e-01 2 -7.04152699e-01 1.68814634e-01 -6.66008030e-01 | -7.04152699e-01 1.68814634e-01 -6.66008030e-01 3 5.38201732e-01 6.10918296e-01 -4.89309945e-01 | 5.38201732e-01 6.10918296e-01 -4.89309945e-01 4 1.12516070e+00 2.91907575e-01 5.47005169e-01 | 1.12516070e+00 2.91907575e-01 5.47005169e-01 5 -9.59209737e-01 -1.07164050e+00 6.08312806e-01 | -9.59209737e-01 -1.07164050e+00 6.08312806e-01 6 -7.04152699e-01 1.68814634e-01 -6.66008030e-01 | -7.04152699e-01 1.68814634e-01 -6.66008030e-01 7 5.38201732e-01 6.10918296e-01 -4.89309945e-01 | 5.38201732e-01 6.10918296e-01 -4.89309945e-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)) = -2.631779249420381 2^p V(r_1,...,r_N) = -2.631779249420383 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 8.83479212e-01 3.59227939e-01 -1.82348894e+00 | 8.83479212e-01 3.59227939e-01 -1.82348894e+00 1 -1.25926460e+00 -8.35147229e-01 5.50214436e-01 | -1.25926460e+00 -8.35147229e-01 5.50214436e-01 2 -1.00796666e+00 8.78519710e-01 1.20566135e+00 | -1.00796666e+00 8.78519710e-01 1.20566135e+00 3 1.38375205e+00 -4.02600420e-01 6.76131547e-02 | 1.38375205e+00 -4.02600420e-01 6.76131547e-02 4 8.83479212e-01 3.59227939e-01 -1.82348894e+00 | 8.83479212e-01 3.59227939e-01 -1.82348894e+00 5 -1.25926460e+00 -8.35147229e-01 5.50214436e-01 | -1.25926460e+00 -8.35147229e-01 5.50214436e-01 6 -1.00796666e+00 8.78519710e-01 1.20566135e+00 | -1.00796666e+00 8.78519710e-01 1.20566135e+00 7 1.38375205e+00 -4.02600420e-01 6.76131547e-02 | 1.38375205e+00 -4.02600420e-01 6.76131547e-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)) = -26.967620832341748 2^p V(r_1,...,r_N) = -26.967620832341726 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 -1.39160840e+01 -2.35177443e+00 -2.35031172e+00 | -1.39160840e+01 -2.35177443e+00 -2.35031172e+00 1 8.13877297e-01 -7.47997485e+00 -8.37630348e-01 | 8.13877297e-01 -7.47997485e+00 -8.37630348e-01 2 1.33811264e+01 1.82648855e+00 6.18056787e+00 | 1.33811264e+01 1.82648855e+00 6.18056787e+00 3 -2.78919766e-01 8.00526072e+00 -2.99262581e+00 | -2.78919766e-01 8.00526072e+00 -2.99262581e+00 4 -1.39160840e+01 -2.35177443e+00 -2.35031172e+00 | -1.39160840e+01 -2.35177443e+00 -2.35031172e+00 5 8.13877297e-01 -7.47997485e+00 -8.37630348e-01 | 8.13877297e-01 -7.47997485e+00 -8.37630348e-01 6 1.33811264e+01 1.82648855e+00 6.18056787e+00 | 1.33811264e+01 1.82648855e+00 6.18056787e+00 7 -2.78919766e-01 8.00526072e+00 -2.99262581e+00 | -2.78919766e-01 8.00526072e+00 -2.99262581e+00 8 -1.39160840e+01 -2.35177443e+00 -2.35031172e+00 | -1.39160840e+01 -2.35177443e+00 -2.35031172e+00 9 8.13877297e-01 -7.47997485e+00 -8.37630348e-01 | 8.13877297e-01 -7.47997485e+00 -8.37630348e-01 10 1.33811264e+01 1.82648855e+00 6.18056787e+00 | 1.33811264e+01 1.82648855e+00 6.18056787e+00 11 -2.78919766e-01 8.00526072e+00 -2.99262581e+00 | -2.78919766e-01 8.00526072e+00 -2.99262581e+00 12 -1.39160840e+01 -2.35177443e+00 -2.35031172e+00 | -1.39160840e+01 -2.35177443e+00 -2.35031172e+00 13 8.13877297e-01 -7.47997485e+00 -8.37630348e-01 | 8.13877297e-01 -7.47997485e+00 -8.37630348e-01 14 1.33811264e+01 1.82648855e+00 6.18056787e+00 | 1.33811264e+01 1.82648855e+00 6.18056787e+00 15 -2.78919766e-01 8.00526072e+00 -2.99262581e+00 | -2.78919766e-01 8.00526072e+00 -2.99262581e+00 16 -1.39160840e+01 -2.35177443e+00 -2.35031172e+00 | -1.39160840e+01 -2.35177443e+00 -2.35031172e+00 17 8.13877297e-01 -7.47997485e+00 -8.37630348e-01 | 8.13877297e-01 -7.47997485e+00 -8.37630348e-01 18 1.33811264e+01 1.82648855e+00 6.18056787e+00 | 1.33811264e+01 1.82648855e+00 6.18056787e+00 19 -2.78919766e-01 8.00526072e+00 -2.99262581e+00 | -2.78919766e-01 8.00526072e+00 -2.99262581e+00 20 -1.39160840e+01 -2.35177443e+00 -2.35031172e+00 | -1.39160840e+01 -2.35177443e+00 -2.35031172e+00 21 8.13877297e-01 -7.47997485e+00 -8.37630348e-01 | 8.13877297e-01 -7.47997485e+00 -8.37630348e-01 22 1.33811264e+01 1.82648855e+00 6.18056787e+00 | 1.33811264e+01 1.82648855e+00 6.18056787e+00 23 -2.78919766e-01 8.00526072e+00 -2.99262581e+00 | -2.78919766e-01 8.00526072e+00 -2.99262581e+00 24 -1.39160840e+01 -2.35177443e+00 -2.35031172e+00 | -1.39160840e+01 -2.35177443e+00 -2.35031172e+00 25 8.13877297e-01 -7.47997485e+00 -8.37630348e-01 | 8.13877297e-01 -7.47997485e+00 -8.37630348e-01 26 1.33811264e+01 1.82648855e+00 6.18056787e+00 | 1.33811264e+01 1.82648855e+00 6.18056787e+00 27 -2.78919766e-01 8.00526072e+00 -2.99262581e+00 | -2.78919766e-01 8.00526072e+00 -2.99262581e+00 28 -1.39160840e+01 -2.35177443e+00 -2.35031172e+00 | -1.39160840e+01 -2.35177443e+00 -2.35031172e+00 29 8.13877297e-01 -7.47997485e+00 -8.37630348e-01 | 8.13877297e-01 -7.47997485e+00 -8.37630348e-01 30 1.33811264e+01 1.82648855e+00 6.18056787e+00 | 1.33811264e+01 1.82648855e+00 6.18056787e+00 31 -2.78919766e-01 8.00526072e+00 -2.99262581e+00 | -2.78919766e-01 8.00526072e+00 -2.99262581e+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)) = -7.8458197038105 2^p V(r_1,...,r_N) = -7.845819703810526 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 -6.70841806e+00 3.57630324e+00 -1.34027939e+01 | -6.70841806e+00 3.57630324e+00 -1.34027939e+01 1 9.19339636e+00 -5.38211150e+00 -1.61278991e+01 | 9.19339636e+00 -5.38211150e+00 -1.61278991e+01 2 -4.01228873e+00 1.48118226e+01 1.30564158e+01 | -4.01228873e+00 1.48118226e+01 1.30564158e+01 3 1.52731043e+00 -1.30060144e+01 1.64742772e+01 | 1.52731043e+00 -1.30060144e+01 1.64742772e+01 4 -6.70841806e+00 3.57630324e+00 -1.34027939e+01 | -6.70841806e+00 3.57630324e+00 -1.34027939e+01 5 9.19339636e+00 -5.38211150e+00 -1.61278991e+01 | 9.19339636e+00 -5.38211150e+00 -1.61278991e+01 6 -4.01228873e+00 1.48118226e+01 1.30564158e+01 | -4.01228873e+00 1.48118226e+01 1.30564158e+01 7 1.52731043e+00 -1.30060144e+01 1.64742772e+01 | 1.52731043e+00 -1.30060144e+01 1.64742772e+01 8 -6.70841806e+00 3.57630324e+00 -1.34027939e+01 | -6.70841806e+00 3.57630324e+00 -1.34027939e+01 9 9.19339636e+00 -5.38211150e+00 -1.61278991e+01 | 9.19339636e+00 -5.38211150e+00 -1.61278991e+01 10 -4.01228873e+00 1.48118226e+01 1.30564158e+01 | -4.01228873e+00 1.48118226e+01 1.30564158e+01 11 1.52731043e+00 -1.30060144e+01 1.64742772e+01 | 1.52731043e+00 -1.30060144e+01 1.64742772e+01 12 -6.70841806e+00 3.57630324e+00 -1.34027939e+01 | -6.70841806e+00 3.57630324e+00 -1.34027939e+01 13 9.19339636e+00 -5.38211150e+00 -1.61278991e+01 | 9.19339636e+00 -5.38211150e+00 -1.61278991e+01 14 -4.01228873e+00 1.48118226e+01 1.30564158e+01 | -4.01228873e+00 1.48118226e+01 1.30564158e+01 15 1.52731043e+00 -1.30060144e+01 1.64742772e+01 | 1.52731043e+00 -1.30060144e+01 1.64742772e+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)) = 81.53972316517878 2^p V(r_1,...,r_N) = 81.53972316517881 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 2.63005904e+01 -4.43476202e+01 -5.50522025e+01 | 2.63005904e+01 -4.43476202e+01 -5.50522025e+01 1 -8.29184530e+00 1.24386647e+01 -3.81394288e+00 | -8.29184530e+00 1.24386647e+01 -3.81394288e+00 2 -5.13560826e+01 -3.84610050e+01 2.62087345e+01 | -5.13560826e+01 -3.84610050e+01 2.62087345e+01 3 3.33473376e+01 7.03699604e+01 3.26574110e+01 | 3.33473376e+01 7.03699604e+01 3.26574110e+01 4 2.63005904e+01 -4.43476202e+01 -5.50522025e+01 | 2.63005904e+01 -4.43476202e+01 -5.50522025e+01 5 -8.29184530e+00 1.24386647e+01 -3.81394288e+00 | -8.29184530e+00 1.24386647e+01 -3.81394288e+00 6 -5.13560826e+01 -3.84610050e+01 2.62087345e+01 | -5.13560826e+01 -3.84610050e+01 2.62087345e+01 7 3.33473376e+01 7.03699604e+01 3.26574110e+01 | 3.33473376e+01 7.03699604e+01 3.26574110e+01 8 2.63005904e+01 -4.43476202e+01 -5.50522025e+01 | 2.63005904e+01 -4.43476202e+01 -5.50522025e+01 9 -8.29184530e+00 1.24386647e+01 -3.81394288e+00 | -8.29184530e+00 1.24386647e+01 -3.81394288e+00 10 -5.13560826e+01 -3.84610050e+01 2.62087345e+01 | -5.13560826e+01 -3.84610050e+01 2.62087345e+01 11 3.33473376e+01 7.03699604e+01 3.26574110e+01 | 3.33473376e+01 7.03699604e+01 3.26574110e+01 12 2.63005904e+01 -4.43476202e+01 -5.50522025e+01 | 2.63005904e+01 -4.43476202e+01 -5.50522025e+01 13 -8.29184530e+00 1.24386647e+01 -3.81394288e+00 | -8.29184530e+00 1.24386647e+01 -3.81394288e+00 14 -5.13560826e+01 -3.84610050e+01 2.62087345e+01 | -5.13560826e+01 -3.84610050e+01 2.62087345e+01 15 3.33473376e+01 7.03699604e+01 3.26574110e+01 | 3.33473376e+01 7.03699604e+01 3.26574110e+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)) = -4.027259147653721 2^p V(r_1,...,r_N) = -4.027259147653725 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 1.04157993e+01 -1.72701660e+01 -8.45513465e+00 | 1.04157993e+01 -1.72701660e+01 -8.45513465e+00 1 -1.14705332e+01 1.38519619e+01 -1.57725193e+01 | -1.14705332e+01 1.38519619e+01 -1.57725193e+01 2 -1.74104897e+00 -5.87303711e+00 7.57690664e+00 | -1.74104897e+00 -5.87303711e+00 7.57690664e+00 3 2.79578280e+00 9.29124122e+00 1.66507473e+01 | 2.79578280e+00 9.29124122e+00 1.66507473e+01 4 1.04157993e+01 -1.72701660e+01 -8.45513465e+00 | 1.04157993e+01 -1.72701660e+01 -8.45513465e+00 5 -1.14705332e+01 1.38519619e+01 -1.57725193e+01 | -1.14705332e+01 1.38519619e+01 -1.57725193e+01 6 -1.74104897e+00 -5.87303711e+00 7.57690664e+00 | -1.74104897e+00 -5.87303711e+00 7.57690664e+00 7 2.79578280e+00 9.29124122e+00 1.66507473e+01 | 2.79578280e+00 9.29124122e+00 1.66507473e+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)) = 29.57888899237303 2^p V(r_1,...,r_N) = 29.578888992373027 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 -2.60006340e+01 -5.13555208e+00 -1.92843024e+01 | -2.60006340e+01 -5.13555208e+00 -1.92843024e+01 1 1.79541499e+01 -1.98058968e+01 -7.81804414e+00 | 1.79541499e+01 -1.98058968e+01 -7.81804414e+00 2 2.54624741e+01 1.32287861e+01 2.32845404e+01 | 2.54624741e+01 1.32287861e+01 2.32845404e+01 3 -1.74159900e+01 1.17126629e+01 3.81780615e+00 | -1.74159900e+01 1.17126629e+01 3.81780615e+00 4 -2.60006340e+01 -5.13555208e+00 -1.92843024e+01 | -2.60006340e+01 -5.13555208e+00 -1.92843024e+01 5 1.79541499e+01 -1.98058968e+01 -7.81804414e+00 | 1.79541499e+01 -1.98058968e+01 -7.81804414e+00 6 2.54624741e+01 1.32287861e+01 2.32845404e+01 | 2.54624741e+01 1.32287861e+01 2.32845404e+01 7 -1.74159900e+01 1.17126629e+01 3.81780615e+00 | -1.74159900e+01 1.17126629e+01 3.81780615e+00 8 -2.60006340e+01 -5.13555208e+00 -1.92843024e+01 | -2.60006340e+01 -5.13555208e+00 -1.92843024e+01 9 1.79541499e+01 -1.98058968e+01 -7.81804414e+00 | 1.79541499e+01 -1.98058968e+01 -7.81804414e+00 10 2.54624741e+01 1.32287861e+01 2.32845404e+01 | 2.54624741e+01 1.32287861e+01 2.32845404e+01 11 -1.74159900e+01 1.17126629e+01 3.81780615e+00 | -1.74159900e+01 1.17126629e+01 3.81780615e+00 12 -2.60006340e+01 -5.13555208e+00 -1.92843024e+01 | -2.60006340e+01 -5.13555208e+00 -1.92843024e+01 13 1.79541499e+01 -1.98058968e+01 -7.81804414e+00 | 1.79541499e+01 -1.98058968e+01 -7.81804414e+00 14 2.54624741e+01 1.32287861e+01 2.32845404e+01 | 2.54624741e+01 1.32287861e+01 2.32845404e+01 15 -1.74159900e+01 1.17126629e+01 3.81780615e+00 | -1.74159900e+01 1.17126629e+01 3.81780615e+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)) = -0.7870695425108135 2^p V(r_1,...,r_N) = -0.7870695425108105 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 -9.74787909e+00 -1.78414581e+01 -2.06390571e+01 | -9.74787909e+00 -1.78414581e+01 -2.06390571e+01 1 1.79038475e+01 6.81102875e+00 -6.75370223e+00 | 1.79038475e+01 6.81102875e+00 -6.75370223e+00 2 9.88253830e+00 1.71414090e+00 1.01998998e+01 | 9.88253830e+00 1.71414090e+00 1.01998998e+01 3 -1.80385067e+01 9.31628847e+00 1.71928595e+01 | -1.80385067e+01 9.31628847e+00 1.71928595e+01 4 -9.74787909e+00 -1.78414581e+01 -2.06390571e+01 | -9.74787909e+00 -1.78414581e+01 -2.06390571e+01 5 1.79038475e+01 6.81102875e+00 -6.75370223e+00 | 1.79038475e+01 6.81102875e+00 -6.75370223e+00 6 9.88253830e+00 1.71414090e+00 1.01998998e+01 | 9.88253830e+00 1.71414090e+00 1.01998998e+01 7 -1.80385067e+01 9.31628847e+00 1.71928595e+01 | -1.80385067e+01 9.31628847e+00 1.71928595e+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)) = 1.4867852211302668 2^p V(r_1,...,r_N) = 1.486785221130264 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 -1.25289734e+01 -1.97225250e+01 -8.92148510e+00 | -1.25289734e+01 -1.97225250e+01 -8.92148510e+00 1 6.73104872e+00 9.37395611e+00 -2.75194655e+00 | 6.73104872e+00 9.37395611e+00 -2.75194655e+00 2 2.48638722e+01 -1.15323339e+01 7.50855502e+00 | 2.48638722e+01 -1.15323339e+01 7.50855502e+00 3 -1.90659475e+01 2.18809027e+01 4.16487663e+00 | -1.90659475e+01 2.18809027e+01 4.16487663e+00 4 -1.25289734e+01 -1.97225250e+01 -8.92148510e+00 | -1.25289734e+01 -1.97225250e+01 -8.92148510e+00 5 6.73104872e+00 9.37395611e+00 -2.75194655e+00 | 6.73104872e+00 9.37395611e+00 -2.75194655e+00 6 2.48638722e+01 -1.15323339e+01 7.50855502e+00 | 2.48638722e+01 -1.15323339e+01 7.50855502e+00 7 -1.90659475e+01 2.18809027e+01 4.16487663e+00 | -1.90659475e+01 2.18809027e+01 4.16487663e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 29.40042733403391 2^p V(r_1,...,r_N) = 29.40042733403348 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 -3.26383331e+00 -4.02899922e+00 3.26579444e+00 | -3.26383331e+00 -4.02899922e+00 3.26579444e+00 1 2.74736786e+00 6.89817565e+00 3.90560947e+00 | 2.74736786e+00 6.89817565e+00 3.90560947e+00 2 4.87729174e-01 -4.07476724e+00 -2.67294815e+00 | 4.87729174e-01 -4.07476724e+00 -2.67294815e+00 3 2.87362740e-02 1.20559081e+00 -4.49845575e+00 | 2.87362740e-02 1.20559081e+00 -4.49845575e+00 4 -3.26383331e+00 -4.02899922e+00 3.26579444e+00 | -3.26383331e+00 -4.02899922e+00 3.26579444e+00 5 2.74736786e+00 6.89817565e+00 3.90560947e+00 | 2.74736786e+00 6.89817565e+00 3.90560947e+00 6 4.87729174e-01 -4.07476724e+00 -2.67294815e+00 | 4.87729174e-01 -4.07476724e+00 -2.67294815e+00 7 2.87362740e-02 1.20559081e+00 -4.49845575e+00 | 2.87362740e-02 1.20559081e+00 -4.49845575e+00 8 -3.26383331e+00 -4.02899922e+00 3.26579444e+00 | -3.26383331e+00 -4.02899922e+00 3.26579444e+00 9 2.74736786e+00 6.89817565e+00 3.90560947e+00 | 2.74736786e+00 6.89817565e+00 3.90560947e+00 10 4.87729174e-01 -4.07476724e+00 -2.67294815e+00 | 4.87729174e-01 -4.07476724e+00 -2.67294815e+00 11 2.87362740e-02 1.20559081e+00 -4.49845575e+00 | 2.87362740e-02 1.20559081e+00 -4.49845575e+00 12 -3.26383331e+00 -4.02899922e+00 3.26579444e+00 | -3.26383331e+00 -4.02899922e+00 3.26579444e+00 13 2.74736786e+00 6.89817565e+00 3.90560947e+00 | 2.74736786e+00 6.89817565e+00 3.90560947e+00 14 4.87729174e-01 -4.07476724e+00 -2.67294815e+00 | 4.87729174e-01 -4.07476724e+00 -2.67294815e+00 15 2.87362740e-02 1.20559081e+00 -4.49845575e+00 | 2.87362740e-02 1.20559081e+00 -4.49845575e+00 16 -3.26383331e+00 -4.02899922e+00 3.26579444e+00 | -3.26383331e+00 -4.02899922e+00 3.26579444e+00 17 2.74736786e+00 6.89817565e+00 3.90560947e+00 | 2.74736786e+00 6.89817565e+00 3.90560947e+00 18 4.87729174e-01 -4.07476724e+00 -2.67294815e+00 | 4.87729174e-01 -4.07476724e+00 -2.67294815e+00 19 2.87362740e-02 1.20559081e+00 -4.49845575e+00 | 2.87362740e-02 1.20559081e+00 -4.49845575e+00 20 -3.26383331e+00 -4.02899922e+00 3.26579444e+00 | -3.26383331e+00 -4.02899922e+00 3.26579444e+00 21 2.74736786e+00 6.89817565e+00 3.90560947e+00 | 2.74736786e+00 6.89817565e+00 3.90560947e+00 22 4.87729174e-01 -4.07476724e+00 -2.67294815e+00 | 4.87729174e-01 -4.07476724e+00 -2.67294815e+00 23 2.87362740e-02 1.20559081e+00 -4.49845575e+00 | 2.87362740e-02 1.20559081e+00 -4.49845575e+00 24 -3.26383331e+00 -4.02899922e+00 3.26579444e+00 | -3.26383331e+00 -4.02899922e+00 3.26579444e+00 25 2.74736786e+00 6.89817565e+00 3.90560947e+00 | 2.74736786e+00 6.89817565e+00 3.90560947e+00 26 4.87729174e-01 -4.07476724e+00 -2.67294815e+00 | 4.87729174e-01 -4.07476724e+00 -2.67294815e+00 27 2.87362740e-02 1.20559081e+00 -4.49845575e+00 | 2.87362740e-02 1.20559081e+00 -4.49845575e+00 28 -3.26383331e+00 -4.02899922e+00 3.26579444e+00 | -3.26383331e+00 -4.02899922e+00 3.26579444e+00 29 2.74736786e+00 6.89817565e+00 3.90560947e+00 | 2.74736786e+00 6.89817565e+00 3.90560947e+00 30 4.87729174e-01 -4.07476724e+00 -2.67294815e+00 | 4.87729174e-01 -4.07476724e+00 -2.67294815e+00 31 2.87362740e-02 1.20559081e+00 -4.49845575e+00 | 2.87362740e-02 1.20559081e+00 -4.49845575e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -11.463356145444518 2^p V(r_1,...,r_N) = -11.463356145444548 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 -3.42983391e-01 -4.93364023e-01 -1.26781000e+01 | -3.42983391e-01 -4.93364023e-01 -1.26781000e+01 1 6.01428680e-01 1.93877430e+00 -1.12073956e+01 | 6.01428680e-01 1.93877430e+00 -1.12073956e+01 2 -4.31144475e-01 -4.21787525e-01 1.23446329e+01 | -4.31144475e-01 -4.21787525e-01 1.23446329e+01 3 1.72699186e-01 -1.02362275e+00 1.15408628e+01 | 1.72699186e-01 -1.02362275e+00 1.15408628e+01 4 -3.42983391e-01 -4.93364023e-01 -1.26781000e+01 | -3.42983391e-01 -4.93364023e-01 -1.26781000e+01 5 6.01428680e-01 1.93877430e+00 -1.12073956e+01 | 6.01428680e-01 1.93877430e+00 -1.12073956e+01 6 -4.31144475e-01 -4.21787525e-01 1.23446329e+01 | -4.31144475e-01 -4.21787525e-01 1.23446329e+01 7 1.72699186e-01 -1.02362275e+00 1.15408628e+01 | 1.72699186e-01 -1.02362275e+00 1.15408628e+01 8 -3.42983391e-01 -4.93364023e-01 -1.26781000e+01 | -3.42983391e-01 -4.93364023e-01 -1.26781000e+01 9 6.01428680e-01 1.93877430e+00 -1.12073956e+01 | 6.01428680e-01 1.93877430e+00 -1.12073956e+01 10 -4.31144475e-01 -4.21787525e-01 1.23446329e+01 | -4.31144475e-01 -4.21787525e-01 1.23446329e+01 11 1.72699186e-01 -1.02362275e+00 1.15408628e+01 | 1.72699186e-01 -1.02362275e+00 1.15408628e+01 12 -3.42983391e-01 -4.93364023e-01 -1.26781000e+01 | -3.42983391e-01 -4.93364023e-01 -1.26781000e+01 13 6.01428680e-01 1.93877430e+00 -1.12073956e+01 | 6.01428680e-01 1.93877430e+00 -1.12073956e+01 14 -4.31144475e-01 -4.21787525e-01 1.23446329e+01 | -4.31144475e-01 -4.21787525e-01 1.23446329e+01 15 1.72699186e-01 -1.02362275e+00 1.15408628e+01 | 1.72699186e-01 -1.02362275e+00 1.15408628e+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)) = -6.628006696212065 2^p V(r_1,...,r_N) = -6.628006696212072 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 4.58379412e+00 -1.26687787e+01 -4.68946657e+00 | 4.58379412e+00 -1.26687787e+01 -4.68946657e+00 1 -3.95456794e+00 1.39149021e+01 -1.65228669e+00 | -3.95456794e+00 1.39149021e+01 -1.65228669e+00 2 -7.17584350e+00 -1.43912642e+01 2.80646523e+00 | -7.17584350e+00 -1.43912642e+01 2.80646523e+00 3 6.54661732e+00 1.31451408e+01 3.53528803e+00 | 6.54661732e+00 1.31451408e+01 3.53528803e+00 4 4.58379412e+00 -1.26687787e+01 -4.68946657e+00 | 4.58379412e+00 -1.26687787e+01 -4.68946657e+00 5 -3.95456794e+00 1.39149021e+01 -1.65228669e+00 | -3.95456794e+00 1.39149021e+01 -1.65228669e+00 6 -7.17584350e+00 -1.43912642e+01 2.80646523e+00 | -7.17584350e+00 -1.43912642e+01 2.80646523e+00 7 6.54661732e+00 1.31451408e+01 3.53528803e+00 | 6.54661732e+00 1.31451408e+01 3.53528803e+00 8 4.58379412e+00 -1.26687787e+01 -4.68946657e+00 | 4.58379412e+00 -1.26687787e+01 -4.68946657e+00 9 -3.95456794e+00 1.39149021e+01 -1.65228669e+00 | -3.95456794e+00 1.39149021e+01 -1.65228669e+00 10 -7.17584350e+00 -1.43912642e+01 2.80646523e+00 | -7.17584350e+00 -1.43912642e+01 2.80646523e+00 11 6.54661732e+00 1.31451408e+01 3.53528803e+00 | 6.54661732e+00 1.31451408e+01 3.53528803e+00 12 4.58379412e+00 -1.26687787e+01 -4.68946657e+00 | 4.58379412e+00 -1.26687787e+01 -4.68946657e+00 13 -3.95456794e+00 1.39149021e+01 -1.65228669e+00 | -3.95456794e+00 1.39149021e+01 -1.65228669e+00 14 -7.17584350e+00 -1.43912642e+01 2.80646523e+00 | -7.17584350e+00 -1.43912642e+01 2.80646523e+00 15 6.54661732e+00 1.31451408e+01 3.53528803e+00 | 6.54661732e+00 1.31451408e+01 3.53528803e+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)) = -21.214676202014186 2^p V(r_1,...,r_N) = -21.2146762020142 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 6.72835503e-01 -3.37708606e+00 -4.48766090e+00 | 6.72835503e-01 -3.37708606e+00 -4.48766090e+00 1 3.61557353e-01 4.86920523e+00 -4.34182845e+00 | 3.61557353e-01 4.86920523e+00 -4.34182845e+00 2 1.04150039e+00 -6.80104339e+00 4.09420894e+00 | 1.04150039e+00 -6.80104339e+00 4.09420894e+00 3 -2.07589324e+00 5.30892423e+00 4.73528040e+00 | -2.07589324e+00 5.30892423e+00 4.73528040e+00 4 6.72835503e-01 -3.37708606e+00 -4.48766090e+00 | 6.72835503e-01 -3.37708606e+00 -4.48766090e+00 5 3.61557353e-01 4.86920523e+00 -4.34182845e+00 | 3.61557353e-01 4.86920523e+00 -4.34182845e+00 6 1.04150039e+00 -6.80104339e+00 4.09420894e+00 | 1.04150039e+00 -6.80104339e+00 4.09420894e+00 7 -2.07589324e+00 5.30892423e+00 4.73528040e+00 | -2.07589324e+00 5.30892423e+00 4.73528040e+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)) = -8.282106264194214 2^p V(r_1,...,r_N) = -8.28210626419418 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 -1.12776500e+01 -2.07624102e+00 -3.90227892e+00 | -1.12776500e+01 -2.07624102e+00 -3.90227892e+00 1 1.48835904e+01 1.07669365e+00 -2.99119718e+00 | 1.48835904e+01 1.07669365e+00 -2.99119718e+00 2 1.02910844e+01 -1.07356531e+00 -1.08548223e+00 | 1.02910844e+01 -1.07356531e+00 -1.08548223e+00 3 -1.38970249e+01 2.07311269e+00 7.97895832e+00 | -1.38970249e+01 2.07311269e+00 7.97895832e+00 4 -1.12776500e+01 -2.07624102e+00 -3.90227892e+00 | -1.12776500e+01 -2.07624102e+00 -3.90227892e+00 5 1.48835904e+01 1.07669365e+00 -2.99119718e+00 | 1.48835904e+01 1.07669365e+00 -2.99119718e+00 6 1.02910844e+01 -1.07356531e+00 -1.08548223e+00 | 1.02910844e+01 -1.07356531e+00 -1.08548223e+00 7 -1.38970249e+01 2.07311269e+00 7.97895832e+00 | -1.38970249e+01 2.07311269e+00 7.97895832e+00 8 -1.12776500e+01 -2.07624102e+00 -3.90227892e+00 | -1.12776500e+01 -2.07624102e+00 -3.90227892e+00 9 1.48835904e+01 1.07669365e+00 -2.99119718e+00 | 1.48835904e+01 1.07669365e+00 -2.99119718e+00 10 1.02910844e+01 -1.07356531e+00 -1.08548223e+00 | 1.02910844e+01 -1.07356531e+00 -1.08548223e+00 11 -1.38970249e+01 2.07311269e+00 7.97895832e+00 | -1.38970249e+01 2.07311269e+00 7.97895832e+00 12 -1.12776500e+01 -2.07624102e+00 -3.90227892e+00 | -1.12776500e+01 -2.07624102e+00 -3.90227892e+00 13 1.48835904e+01 1.07669365e+00 -2.99119718e+00 | 1.48835904e+01 1.07669365e+00 -2.99119718e+00 14 1.02910844e+01 -1.07356531e+00 -1.08548223e+00 | 1.02910844e+01 -1.07356531e+00 -1.08548223e+00 15 -1.38970249e+01 2.07311269e+00 7.97895832e+00 | -1.38970249e+01 2.07311269e+00 7.97895832e+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)) = -19.953021259802107 2^p V(r_1,...,r_N) = -19.9530212598021 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 -7.21723532e+00 1.40321139e+00 -3.89904013e+00 | -7.21723532e+00 1.40321139e+00 -3.89904013e+00 1 6.78668372e+00 -1.49747865e+00 -5.09411709e+00 | 6.78668372e+00 -1.49747865e+00 -5.09411709e+00 2 3.33610839e+00 3.08623113e-01 3.81888200e+00 | 3.33610839e+00 3.08623113e-01 3.81888200e+00 3 -2.90555680e+00 -2.14355850e-01 5.17427522e+00 | -2.90555680e+00 -2.14355850e-01 5.17427522e+00 4 -7.21723532e+00 1.40321139e+00 -3.89904013e+00 | -7.21723532e+00 1.40321139e+00 -3.89904013e+00 5 6.78668372e+00 -1.49747865e+00 -5.09411709e+00 | 6.78668372e+00 -1.49747865e+00 -5.09411709e+00 6 3.33610839e+00 3.08623113e-01 3.81888200e+00 | 3.33610839e+00 3.08623113e-01 3.81888200e+00 7 -2.90555680e+00 -2.14355850e-01 5.17427522e+00 | -2.90555680e+00 -2.14355850e-01 5.17427522e+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)) = -15.332468955100097 2^p V(r_1,...,r_N) = -15.332468955100103 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 -7.25179970e+00 -6.06991953e+00 -2.18785452e+00 | -7.25179970e+00 -6.06991953e+00 -2.18785452e+00 1 8.55666800e+00 8.21736398e+00 -4.29894000e+00 | 8.55666800e+00 8.21736398e+00 -4.29894000e+00 2 6.66373696e+00 -1.01142523e+01 3.54532285e+00 | 6.66373696e+00 -1.01142523e+01 3.54532285e+00 3 -7.96860526e+00 7.96680785e+00 2.94147167e+00 | -7.96860526e+00 7.96680785e+00 2.94147167e+00 4 -7.25179970e+00 -6.06991953e+00 -2.18785452e+00 | -7.25179970e+00 -6.06991953e+00 -2.18785452e+00 5 8.55666800e+00 8.21736398e+00 -4.29894000e+00 | 8.55666800e+00 8.21736398e+00 -4.29894000e+00 6 6.66373696e+00 -1.01142523e+01 3.54532285e+00 | 6.66373696e+00 -1.01142523e+01 3.54532285e+00 7 -7.96860526e+00 7.96680785e+00 2.94147167e+00 | -7.96860526e+00 7.96680785e+00 2.94147167e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H Ni V, PBC = TTT (Configuration in file "config-HNiV-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)) = -87.74162505326838 2^p V(r_1,...,r_N) = -87.74162505326836 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 4.75177973e+00 7.81975096e+00 -1.55633893e+00 | 4.75177973e+00 7.81975096e+00 -1.55633893e+00 1 -5.72129388e+00 -8.40247554e+00 -2.26340784e+00 | -5.72129388e+00 -8.40247554e+00 -2.26340784e+00 2 4.16433120e-01 9.34692556e-01 1.49054340e+00 | 4.16433120e-01 9.34692556e-01 1.49054340e+00 3 5.53081032e-01 -3.51967973e-01 2.32920338e+00 | 5.53081032e-01 -3.51967973e-01 2.32920338e+00 4 4.75177973e+00 7.81975096e+00 -1.55633893e+00 | 4.75177973e+00 7.81975096e+00 -1.55633893e+00 5 -5.72129388e+00 -8.40247554e+00 -2.26340784e+00 | -5.72129388e+00 -8.40247554e+00 -2.26340784e+00 6 4.16433120e-01 9.34692556e-01 1.49054340e+00 | 4.16433120e-01 9.34692556e-01 1.49054340e+00 7 5.53081032e-01 -3.51967973e-01 2.32920338e+00 | 5.53081032e-01 -3.51967973e-01 2.32920338e+00 8 4.75177973e+00 7.81975096e+00 -1.55633893e+00 | 4.75177973e+00 7.81975096e+00 -1.55633893e+00 9 -5.72129388e+00 -8.40247554e+00 -2.26340784e+00 | -5.72129388e+00 -8.40247554e+00 -2.26340784e+00 10 4.16433120e-01 9.34692556e-01 1.49054340e+00 | 4.16433120e-01 9.34692556e-01 1.49054340e+00 11 5.53081032e-01 -3.51967973e-01 2.32920338e+00 | 5.53081032e-01 -3.51967973e-01 2.32920338e+00 12 4.75177973e+00 7.81975096e+00 -1.55633893e+00 | 4.75177973e+00 7.81975096e+00 -1.55633893e+00 13 -5.72129388e+00 -8.40247554e+00 -2.26340784e+00 | -5.72129388e+00 -8.40247554e+00 -2.26340784e+00 14 4.16433120e-01 9.34692556e-01 1.49054340e+00 | 4.16433120e-01 9.34692556e-01 1.49054340e+00 15 5.53081032e-01 -3.51967973e-01 2.32920338e+00 | 5.53081032e-01 -3.51967973e-01 2.32920338e+00 16 4.75177973e+00 7.81975096e+00 -1.55633893e+00 | 4.75177973e+00 7.81975096e+00 -1.55633893e+00 17 -5.72129388e+00 -8.40247554e+00 -2.26340784e+00 | -5.72129388e+00 -8.40247554e+00 -2.26340784e+00 18 4.16433120e-01 9.34692556e-01 1.49054340e+00 | 4.16433120e-01 9.34692556e-01 1.49054340e+00 19 5.53081032e-01 -3.51967973e-01 2.32920338e+00 | 5.53081032e-01 -3.51967973e-01 2.32920338e+00 20 4.75177973e+00 7.81975096e+00 -1.55633893e+00 | 4.75177973e+00 7.81975096e+00 -1.55633893e+00 21 -5.72129388e+00 -8.40247554e+00 -2.26340784e+00 | -5.72129388e+00 -8.40247554e+00 -2.26340784e+00 22 4.16433120e-01 9.34692556e-01 1.49054340e+00 | 4.16433120e-01 9.34692556e-01 1.49054340e+00 23 5.53081032e-01 -3.51967973e-01 2.32920338e+00 | 5.53081032e-01 -3.51967973e-01 2.32920338e+00 24 4.75177973e+00 7.81975096e+00 -1.55633893e+00 | 4.75177973e+00 7.81975096e+00 -1.55633893e+00 25 -5.72129388e+00 -8.40247554e+00 -2.26340784e+00 | -5.72129388e+00 -8.40247554e+00 -2.26340784e+00 26 4.16433120e-01 9.34692556e-01 1.49054340e+00 | 4.16433120e-01 9.34692556e-01 1.49054340e+00 27 5.53081032e-01 -3.51967973e-01 2.32920338e+00 | 5.53081032e-01 -3.51967973e-01 2.32920338e+00 28 4.75177973e+00 7.81975096e+00 -1.55633893e+00 | 4.75177973e+00 7.81975096e+00 -1.55633893e+00 29 -5.72129388e+00 -8.40247554e+00 -2.26340784e+00 | -5.72129388e+00 -8.40247554e+00 -2.26340784e+00 30 4.16433120e-01 9.34692556e-01 1.49054340e+00 | 4.16433120e-01 9.34692556e-01 1.49054340e+00 31 5.53081032e-01 -3.51967973e-01 2.32920338e+00 | 5.53081032e-01 -3.51967973e-01 2.32920338e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H Ni V, PBC = TTF (Configuration in file "config-HNiV-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)) = -42.17974915553679 2^p V(r_1,...,r_N) = -42.17974915553679 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 -4.88582001e+00 5.84115292e+00 1.02337538e+00 | -4.88582001e+00 5.84115292e+00 1.02337538e+00 1 5.78221394e+00 -5.26877823e+00 1.96541797e+00 | 5.78221394e+00 -5.26877823e+00 1.96541797e+00 2 -6.49946022e-01 7.63467466e-01 -1.54841834e+00 | -6.49946022e-01 7.63467466e-01 -1.54841834e+00 3 -2.46447904e-01 -1.33584215e+00 -1.44037502e+00 | -2.46447904e-01 -1.33584215e+00 -1.44037502e+00 4 -4.88582001e+00 5.84115292e+00 1.02337538e+00 | -4.88582001e+00 5.84115292e+00 1.02337538e+00 5 5.78221394e+00 -5.26877823e+00 1.96541797e+00 | 5.78221394e+00 -5.26877823e+00 1.96541797e+00 6 -6.49946022e-01 7.63467466e-01 -1.54841834e+00 | -6.49946022e-01 7.63467466e-01 -1.54841834e+00 7 -2.46447904e-01 -1.33584215e+00 -1.44037502e+00 | -2.46447904e-01 -1.33584215e+00 -1.44037502e+00 8 -4.88582001e+00 5.84115292e+00 1.02337538e+00 | -4.88582001e+00 5.84115292e+00 1.02337538e+00 9 5.78221394e+00 -5.26877823e+00 1.96541797e+00 | 5.78221394e+00 -5.26877823e+00 1.96541797e+00 10 -6.49946022e-01 7.63467466e-01 -1.54841834e+00 | -6.49946022e-01 7.63467466e-01 -1.54841834e+00 11 -2.46447904e-01 -1.33584215e+00 -1.44037502e+00 | -2.46447904e-01 -1.33584215e+00 -1.44037502e+00 12 -4.88582001e+00 5.84115292e+00 1.02337538e+00 | -4.88582001e+00 5.84115292e+00 1.02337538e+00 13 5.78221394e+00 -5.26877823e+00 1.96541797e+00 | 5.78221394e+00 -5.26877823e+00 1.96541797e+00 14 -6.49946022e-01 7.63467466e-01 -1.54841834e+00 | -6.49946022e-01 7.63467466e-01 -1.54841834e+00 15 -2.46447904e-01 -1.33584215e+00 -1.44037502e+00 | -2.46447904e-01 -1.33584215e+00 -1.44037502e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H Ni V, PBC = TFT (Configuration in file "config-HNiV-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)) = -44.77528100697289 2^p V(r_1,...,r_N) = -44.77528100697292 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 -5.43456543e+00 1.17961117e+00 -5.74374545e+00 | -5.43456543e+00 1.17961117e+00 -5.74374545e+00 1 1.10126902e+00 6.68704567e-01 -1.50901407e+00 | 1.10126902e+00 6.68704567e-01 -1.50901407e+00 2 5.29494394e+00 -6.87406240e-01 6.52529327e+00 | 5.29494394e+00 -6.87406240e-01 6.52529327e+00 3 -9.61647531e-01 -1.16090949e+00 7.27466247e-01 | -9.61647531e-01 -1.16090949e+00 7.27466247e-01 4 -5.43456543e+00 1.17961117e+00 -5.74374545e+00 | -5.43456543e+00 1.17961117e+00 -5.74374545e+00 5 1.10126902e+00 6.68704567e-01 -1.50901407e+00 | 1.10126902e+00 6.68704567e-01 -1.50901407e+00 6 5.29494394e+00 -6.87406240e-01 6.52529327e+00 | 5.29494394e+00 -6.87406240e-01 6.52529327e+00 7 -9.61647531e-01 -1.16090949e+00 7.27466247e-01 | -9.61647531e-01 -1.16090949e+00 7.27466247e-01 8 -5.43456543e+00 1.17961117e+00 -5.74374545e+00 | -5.43456543e+00 1.17961117e+00 -5.74374545e+00 9 1.10126902e+00 6.68704567e-01 -1.50901407e+00 | 1.10126902e+00 6.68704567e-01 -1.50901407e+00 10 5.29494394e+00 -6.87406240e-01 6.52529327e+00 | 5.29494394e+00 -6.87406240e-01 6.52529327e+00 11 -9.61647531e-01 -1.16090949e+00 7.27466247e-01 | -9.61647531e-01 -1.16090949e+00 7.27466247e-01 12 -5.43456543e+00 1.17961117e+00 -5.74374545e+00 | -5.43456543e+00 1.17961117e+00 -5.74374545e+00 13 1.10126902e+00 6.68704567e-01 -1.50901407e+00 | 1.10126902e+00 6.68704567e-01 -1.50901407e+00 14 5.29494394e+00 -6.87406240e-01 6.52529327e+00 | 5.29494394e+00 -6.87406240e-01 6.52529327e+00 15 -9.61647531e-01 -1.16090949e+00 7.27466247e-01 | -9.61647531e-01 -1.16090949e+00 7.27466247e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H Ni V, PBC = TFF (Configuration in file "config-HNiV-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)) = -15.00571783809336 2^p V(r_1,...,r_N) = -15.005717838093359 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 -4.30557698e+00 5.74372456e+00 -1.32110859e+01 | -4.30557698e+00 5.74372456e+00 -1.32110859e+01 1 5.06688556e-01 -1.35652799e+00 -1.75047663e+00 | 5.06688556e-01 -1.35652799e+00 -1.75047663e+00 2 4.06397743e+00 -2.00703287e+00 1.51128063e+01 | 4.06397743e+00 -2.00703287e+00 1.51128063e+01 3 -2.65089006e-01 -2.38016371e+00 -1.51243855e-01 | -2.65089006e-01 -2.38016371e+00 -1.51243855e-01 4 -4.30557698e+00 5.74372456e+00 -1.32110859e+01 | -4.30557698e+00 5.74372456e+00 -1.32110859e+01 5 5.06688556e-01 -1.35652799e+00 -1.75047663e+00 | 5.06688556e-01 -1.35652799e+00 -1.75047663e+00 6 4.06397743e+00 -2.00703287e+00 1.51128063e+01 | 4.06397743e+00 -2.00703287e+00 1.51128063e+01 7 -2.65089006e-01 -2.38016371e+00 -1.51243855e-01 | -2.65089006e-01 -2.38016371e+00 -1.51243855e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H Ni V, PBC = FTT (Configuration in file "config-HNiV-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)) = -20.190472591135737 2^p V(r_1,...,r_N) = -20.190472591135794 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 -1.92987802e+01 -5.87111114e-02 9.47450484e+00 | -1.92987802e+01 -5.87111114e-02 9.47450484e+00 1 1.20002653e+00 4.02690610e-01 -1.46200702e+00 | 1.20002653e+00 4.02690610e-01 -1.46200702e+00 2 2.07718105e+01 -2.30914066e+00 -9.16162458e+00 | 2.07718105e+01 -2.30914066e+00 -9.16162458e+00 3 -2.67305680e+00 1.96516116e+00 1.14912677e+00 | -2.67305680e+00 1.96516116e+00 1.14912677e+00 4 -1.92987802e+01 -5.87111114e-02 9.47450484e+00 | -1.92987802e+01 -5.87111114e-02 9.47450484e+00 5 1.20002653e+00 4.02690610e-01 -1.46200702e+00 | 1.20002653e+00 4.02690610e-01 -1.46200702e+00 6 2.07718105e+01 -2.30914066e+00 -9.16162458e+00 | 2.07718105e+01 -2.30914066e+00 -9.16162458e+00 7 -2.67305680e+00 1.96516116e+00 1.14912677e+00 | -2.67305680e+00 1.96516116e+00 1.14912677e+00 8 -1.92987802e+01 -5.87111114e-02 9.47450484e+00 | -1.92987802e+01 -5.87111114e-02 9.47450484e+00 9 1.20002653e+00 4.02690610e-01 -1.46200702e+00 | 1.20002653e+00 4.02690610e-01 -1.46200702e+00 10 2.07718105e+01 -2.30914066e+00 -9.16162458e+00 | 2.07718105e+01 -2.30914066e+00 -9.16162458e+00 11 -2.67305680e+00 1.96516116e+00 1.14912677e+00 | -2.67305680e+00 1.96516116e+00 1.14912677e+00 12 -1.92987802e+01 -5.87111114e-02 9.47450484e+00 | -1.92987802e+01 -5.87111114e-02 9.47450484e+00 13 1.20002653e+00 4.02690610e-01 -1.46200702e+00 | 1.20002653e+00 4.02690610e-01 -1.46200702e+00 14 2.07718105e+01 -2.30914066e+00 -9.16162458e+00 | 2.07718105e+01 -2.30914066e+00 -9.16162458e+00 15 -2.67305680e+00 1.96516116e+00 1.14912677e+00 | -2.67305680e+00 1.96516116e+00 1.14912677e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H Ni V, PBC = FTF (Configuration in file "config-HNiV-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)) = -16.35293880464369 2^p V(r_1,...,r_N) = -16.35293880464368 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 -1.55639695e+00 -2.18586696e+00 -3.01256299e+00 | -1.55639695e+00 -2.18586696e+00 -3.01256299e+00 1 3.24769195e+00 4.24821344e+00 -1.57498040e+01 | 3.24769195e+00 4.24821344e+00 -1.57498040e+01 2 1.61622667e+00 -3.17341216e+00 1.42902482e+01 | 1.61622667e+00 -3.17341216e+00 1.42902482e+01 3 -3.30752167e+00 1.11106569e+00 4.47211883e+00 | -3.30752167e+00 1.11106569e+00 4.47211883e+00 4 -1.55639695e+00 -2.18586696e+00 -3.01256299e+00 | -1.55639695e+00 -2.18586696e+00 -3.01256299e+00 5 3.24769195e+00 4.24821344e+00 -1.57498040e+01 | 3.24769195e+00 4.24821344e+00 -1.57498040e+01 6 1.61622667e+00 -3.17341216e+00 1.42902482e+01 | 1.61622667e+00 -3.17341216e+00 1.42902482e+01 7 -3.30752167e+00 1.11106569e+00 4.47211883e+00 | -3.30752167e+00 1.11106569e+00 4.47211883e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H Ni V, PBC = FFT (Configuration in file "config-HNiV-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)) = -15.794056868822526 2^p V(r_1,...,r_N) = -15.794056868822526 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 -1.28649478e+01 1.59263101e+00 -1.02963442e+01 | -1.28649478e+01 1.59263101e+00 -1.02963442e+01 1 7.14940239e-01 -1.53040560e+00 -9.33190432e-01 | 7.14940239e-01 -1.53040560e+00 -9.33190432e-01 2 1.41478141e+01 1.23297161e+00 1.02247349e+01 | 1.41478141e+01 1.23297161e+00 1.02247349e+01 3 -1.99780658e+00 -1.29519702e+00 1.00479970e+00 | -1.99780658e+00 -1.29519702e+00 1.00479970e+00 4 -1.28649478e+01 1.59263101e+00 -1.02963442e+01 | -1.28649478e+01 1.59263101e+00 -1.02963442e+01 5 7.14940239e-01 -1.53040560e+00 -9.33190432e-01 | 7.14940239e-01 -1.53040560e+00 -9.33190432e-01 6 1.41478141e+01 1.23297161e+00 1.02247349e+01 | 1.41478141e+01 1.23297161e+00 1.02247349e+01 7 -1.99780658e+00 -1.29519702e+00 1.00479970e+00 | -1.99780658e+00 -1.29519702e+00 1.00479970e+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 12:49:48) ===