!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_ADP_TseplyaevStarikova_2016_UN__SM_474015477315_000 Supported species : N U random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TTT (Configuration in file "config-N-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)) = -42.75179888539759 2^p V(r_1,...,r_N) = -42.751798885397434 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 2.03346433e+01 -2.01620290e+01 -3.06413261e+00 | 2.03346433e+01 -2.01620290e+01 -3.06413261e+00 1 -2.56784255e+01 -8.76375905e+00 2.60964003e+01 | -2.56784255e+01 -8.76375905e+00 2.60964003e+01 2 -2.76098359e+01 3.79346863e+01 -1.52119383e+01 | -2.76098359e+01 3.79346863e+01 -1.52119383e+01 3 3.29536181e+01 -9.00889832e+00 -7.82032932e+00 | 3.29536181e+01 -9.00889832e+00 -7.82032932e+00 4 2.03346433e+01 -2.01620290e+01 -3.06413261e+00 | 2.03346433e+01 -2.01620290e+01 -3.06413261e+00 5 -2.56784255e+01 -8.76375905e+00 2.60964003e+01 | -2.56784255e+01 -8.76375905e+00 2.60964003e+01 6 -2.76098359e+01 3.79346863e+01 -1.52119383e+01 | -2.76098359e+01 3.79346863e+01 -1.52119383e+01 7 3.29536181e+01 -9.00889832e+00 -7.82032932e+00 | 3.29536181e+01 -9.00889832e+00 -7.82032932e+00 8 2.03346433e+01 -2.01620290e+01 -3.06413261e+00 | 2.03346433e+01 -2.01620290e+01 -3.06413261e+00 9 -2.56784255e+01 -8.76375905e+00 2.60964003e+01 | -2.56784255e+01 -8.76375905e+00 2.60964003e+01 10 -2.76098359e+01 3.79346863e+01 -1.52119383e+01 | -2.76098359e+01 3.79346863e+01 -1.52119383e+01 11 3.29536181e+01 -9.00889832e+00 -7.82032932e+00 | 3.29536181e+01 -9.00889832e+00 -7.82032932e+00 12 2.03346433e+01 -2.01620290e+01 -3.06413261e+00 | 2.03346433e+01 -2.01620290e+01 -3.06413261e+00 13 -2.56784255e+01 -8.76375905e+00 2.60964003e+01 | -2.56784255e+01 -8.76375905e+00 2.60964003e+01 14 -2.76098359e+01 3.79346863e+01 -1.52119383e+01 | -2.76098359e+01 3.79346863e+01 -1.52119383e+01 15 3.29536181e+01 -9.00889832e+00 -7.82032932e+00 | 3.29536181e+01 -9.00889832e+00 -7.82032932e+00 16 2.03346433e+01 -2.01620290e+01 -3.06413261e+00 | 2.03346433e+01 -2.01620290e+01 -3.06413261e+00 17 -2.56784255e+01 -8.76375905e+00 2.60964003e+01 | -2.56784255e+01 -8.76375905e+00 2.60964003e+01 18 -2.76098359e+01 3.79346863e+01 -1.52119383e+01 | -2.76098359e+01 3.79346863e+01 -1.52119383e+01 19 3.29536181e+01 -9.00889832e+00 -7.82032932e+00 | 3.29536181e+01 -9.00889832e+00 -7.82032932e+00 20 2.03346433e+01 -2.01620290e+01 -3.06413261e+00 | 2.03346433e+01 -2.01620290e+01 -3.06413261e+00 21 -2.56784255e+01 -8.76375905e+00 2.60964003e+01 | -2.56784255e+01 -8.76375905e+00 2.60964003e+01 22 -2.76098359e+01 3.79346863e+01 -1.52119383e+01 | -2.76098359e+01 3.79346863e+01 -1.52119383e+01 23 3.29536181e+01 -9.00889832e+00 -7.82032932e+00 | 3.29536181e+01 -9.00889832e+00 -7.82032932e+00 24 2.03346433e+01 -2.01620290e+01 -3.06413261e+00 | 2.03346433e+01 -2.01620290e+01 -3.06413261e+00 25 -2.56784255e+01 -8.76375905e+00 2.60964003e+01 | -2.56784255e+01 -8.76375905e+00 2.60964003e+01 26 -2.76098359e+01 3.79346863e+01 -1.52119383e+01 | -2.76098359e+01 3.79346863e+01 -1.52119383e+01 27 3.29536181e+01 -9.00889832e+00 -7.82032932e+00 | 3.29536181e+01 -9.00889832e+00 -7.82032932e+00 28 2.03346433e+01 -2.01620290e+01 -3.06413261e+00 | 2.03346433e+01 -2.01620290e+01 -3.06413261e+00 29 -2.56784255e+01 -8.76375905e+00 2.60964003e+01 | -2.56784255e+01 -8.76375905e+00 2.60964003e+01 30 -2.76098359e+01 3.79346863e+01 -1.52119383e+01 | -2.76098359e+01 3.79346863e+01 -1.52119383e+01 31 3.29536181e+01 -9.00889832e+00 -7.82032932e+00 | 3.29536181e+01 -9.00889832e+00 -7.82032932e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TTF (Configuration in file "config-N-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)) = -22.9512230762291 2^p V(r_1,...,r_N) = -22.95122307622905 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 2.35298275e+01 3.09764280e+01 -2.61546059e+01 | 2.35298275e+01 3.09764280e+01 -2.61546059e+01 1 -3.35287975e+01 -1.51465157e+01 -1.97811444e+01 | -3.35287975e+01 -1.51465157e+01 -1.97811444e+01 2 -7.44543658e+00 -6.82146386e+00 9.35390622e+00 | -7.44543658e+00 -6.82146386e+00 9.35390622e+00 3 1.74444065e+01 -9.00844847e+00 3.65818441e+01 | 1.74444065e+01 -9.00844847e+00 3.65818441e+01 4 2.35298275e+01 3.09764280e+01 -2.61546059e+01 | 2.35298275e+01 3.09764280e+01 -2.61546059e+01 5 -3.35287975e+01 -1.51465157e+01 -1.97811444e+01 | -3.35287975e+01 -1.51465157e+01 -1.97811444e+01 6 -7.44543658e+00 -6.82146386e+00 9.35390622e+00 | -7.44543658e+00 -6.82146386e+00 9.35390622e+00 7 1.74444065e+01 -9.00844847e+00 3.65818441e+01 | 1.74444065e+01 -9.00844847e+00 3.65818441e+01 8 2.35298275e+01 3.09764280e+01 -2.61546059e+01 | 2.35298275e+01 3.09764280e+01 -2.61546059e+01 9 -3.35287975e+01 -1.51465157e+01 -1.97811444e+01 | -3.35287975e+01 -1.51465157e+01 -1.97811444e+01 10 -7.44543658e+00 -6.82146386e+00 9.35390622e+00 | -7.44543658e+00 -6.82146386e+00 9.35390622e+00 11 1.74444065e+01 -9.00844847e+00 3.65818441e+01 | 1.74444065e+01 -9.00844847e+00 3.65818441e+01 12 2.35298275e+01 3.09764280e+01 -2.61546059e+01 | 2.35298275e+01 3.09764280e+01 -2.61546059e+01 13 -3.35287975e+01 -1.51465157e+01 -1.97811444e+01 | -3.35287975e+01 -1.51465157e+01 -1.97811444e+01 14 -7.44543658e+00 -6.82146386e+00 9.35390622e+00 | -7.44543658e+00 -6.82146386e+00 9.35390622e+00 15 1.74444065e+01 -9.00844847e+00 3.65818441e+01 | 1.74444065e+01 -9.00844847e+00 3.65818441e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TFT (Configuration in file "config-N-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)) = -40.8403043712025 2^p V(r_1,...,r_N) = -40.84030437120252 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 1.47288987e+01 -1.85934184e+01 -1.37026748e+01 | 1.47288987e+01 -1.85934184e+01 -1.37026748e+01 1 -1.03428232e+01 1.60313704e+01 -1.24916504e+01 | -1.03428232e+01 1.60313704e+01 -1.24916504e+01 2 -2.32353039e+01 -2.44710688e+01 4.10144901e+00 | -2.32353039e+01 -2.44710688e+01 4.10144901e+00 3 1.88492284e+01 2.70331168e+01 2.20928762e+01 | 1.88492284e+01 2.70331168e+01 2.20928762e+01 4 1.47288987e+01 -1.85934184e+01 -1.37026748e+01 | 1.47288987e+01 -1.85934184e+01 -1.37026748e+01 5 -1.03428232e+01 1.60313704e+01 -1.24916504e+01 | -1.03428232e+01 1.60313704e+01 -1.24916504e+01 6 -2.32353039e+01 -2.44710688e+01 4.10144901e+00 | -2.32353039e+01 -2.44710688e+01 4.10144901e+00 7 1.88492284e+01 2.70331168e+01 2.20928762e+01 | 1.88492284e+01 2.70331168e+01 2.20928762e+01 8 1.47288987e+01 -1.85934184e+01 -1.37026748e+01 | 1.47288987e+01 -1.85934184e+01 -1.37026748e+01 9 -1.03428232e+01 1.60313704e+01 -1.24916504e+01 | -1.03428232e+01 1.60313704e+01 -1.24916504e+01 10 -2.32353039e+01 -2.44710688e+01 4.10144901e+00 | -2.32353039e+01 -2.44710688e+01 4.10144901e+00 11 1.88492284e+01 2.70331168e+01 2.20928762e+01 | 1.88492284e+01 2.70331168e+01 2.20928762e+01 12 1.47288987e+01 -1.85934184e+01 -1.37026748e+01 | 1.47288987e+01 -1.85934184e+01 -1.37026748e+01 13 -1.03428232e+01 1.60313704e+01 -1.24916504e+01 | -1.03428232e+01 1.60313704e+01 -1.24916504e+01 14 -2.32353039e+01 -2.44710688e+01 4.10144901e+00 | -2.32353039e+01 -2.44710688e+01 4.10144901e+00 15 1.88492284e+01 2.70331168e+01 2.20928762e+01 | 1.88492284e+01 2.70331168e+01 2.20928762e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TFF (Configuration in file "config-N-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)) = -20.211381626284993 2^p V(r_1,...,r_N) = -20.21138162628498 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 -2.71669594e+00 -1.19101917e+01 -1.02301654e+01 | -2.71669594e+00 -1.19101917e+01 -1.02301654e+01 1 1.40893338e+01 1.36246009e+01 -1.72033549e+01 | 1.40893338e+01 1.36246009e+01 -1.72033549e+01 2 1.63668959e+01 -2.51847465e+01 1.37864085e+01 | 1.63668959e+01 -2.51847465e+01 1.37864085e+01 3 -2.77395337e+01 2.34703372e+01 1.36471118e+01 | -2.77395337e+01 2.34703372e+01 1.36471118e+01 4 -2.71669594e+00 -1.19101917e+01 -1.02301654e+01 | -2.71669594e+00 -1.19101917e+01 -1.02301654e+01 5 1.40893338e+01 1.36246009e+01 -1.72033549e+01 | 1.40893338e+01 1.36246009e+01 -1.72033549e+01 6 1.63668959e+01 -2.51847465e+01 1.37864085e+01 | 1.63668959e+01 -2.51847465e+01 1.37864085e+01 7 -2.77395337e+01 2.34703372e+01 1.36471118e+01 | -2.77395337e+01 2.34703372e+01 1.36471118e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FTT (Configuration in file "config-N-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)) = -63.06303010806853 2^p V(r_1,...,r_N) = -63.06303010806851 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 -5.25940620e+00 1.36503556e+01 -7.57523902e+00 | -5.25940620e+00 1.36503556e+01 -7.57523902e+00 1 7.85340681e+00 1.91552303e+00 8.41402245e+00 | 7.85340681e+00 1.91552303e+00 8.41402245e+00 2 1.04791037e+01 -7.32431137e+00 -2.83444899e+00 | 1.04791037e+01 -7.32431137e+00 -2.83444899e+00 3 -1.30731043e+01 -8.24156721e+00 1.99566556e+00 | -1.30731043e+01 -8.24156721e+00 1.99566556e+00 4 -5.25940620e+00 1.36503556e+01 -7.57523902e+00 | -5.25940620e+00 1.36503556e+01 -7.57523902e+00 5 7.85340681e+00 1.91552303e+00 8.41402245e+00 | 7.85340681e+00 1.91552303e+00 8.41402245e+00 6 1.04791037e+01 -7.32431137e+00 -2.83444899e+00 | 1.04791037e+01 -7.32431137e+00 -2.83444899e+00 7 -1.30731043e+01 -8.24156721e+00 1.99566556e+00 | -1.30731043e+01 -8.24156721e+00 1.99566556e+00 8 -5.25940620e+00 1.36503556e+01 -7.57523902e+00 | -5.25940620e+00 1.36503556e+01 -7.57523902e+00 9 7.85340681e+00 1.91552303e+00 8.41402245e+00 | 7.85340681e+00 1.91552303e+00 8.41402245e+00 10 1.04791037e+01 -7.32431137e+00 -2.83444899e+00 | 1.04791037e+01 -7.32431137e+00 -2.83444899e+00 11 -1.30731043e+01 -8.24156721e+00 1.99566556e+00 | -1.30731043e+01 -8.24156721e+00 1.99566556e+00 12 -5.25940620e+00 1.36503556e+01 -7.57523902e+00 | -5.25940620e+00 1.36503556e+01 -7.57523902e+00 13 7.85340681e+00 1.91552303e+00 8.41402245e+00 | 7.85340681e+00 1.91552303e+00 8.41402245e+00 14 1.04791037e+01 -7.32431137e+00 -2.83444899e+00 | 1.04791037e+01 -7.32431137e+00 -2.83444899e+00 15 -1.30731043e+01 -8.24156721e+00 1.99566556e+00 | -1.30731043e+01 -8.24156721e+00 1.99566556e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FTF (Configuration in file "config-N-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)) = -18.707287578850053 2^p V(r_1,...,r_N) = -18.70728757885006 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 -7.56385724e+00 -1.13911665e+01 -6.99756273e+00 | -7.56385724e+00 -1.13911665e+01 -6.99756273e+00 1 2.16911924e+01 -8.54029927e+00 -3.11812660e+01 | 2.16911924e+01 -8.54029927e+00 -3.11812660e+01 2 7.18786547e+00 2.79923160e+01 1.72901411e+01 | 7.18786547e+00 2.79923160e+01 1.72901411e+01 3 -2.13152007e+01 -8.06085022e+00 2.08886876e+01 | -2.13152007e+01 -8.06085022e+00 2.08886876e+01 4 -7.56385724e+00 -1.13911665e+01 -6.99756273e+00 | -7.56385724e+00 -1.13911665e+01 -6.99756273e+00 5 2.16911924e+01 -8.54029927e+00 -3.11812660e+01 | 2.16911924e+01 -8.54029927e+00 -3.11812660e+01 6 7.18786547e+00 2.79923160e+01 1.72901411e+01 | 7.18786547e+00 2.79923160e+01 1.72901411e+01 7 -2.13152007e+01 -8.06085022e+00 2.08886876e+01 | -2.13152007e+01 -8.06085022e+00 2.08886876e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FFT (Configuration in file "config-N-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)) = -21.809893758549354 2^p V(r_1,...,r_N) = -21.80989375854937 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 -1.27348740e+01 -6.90357408e+00 1.29423797e+01 | -1.27348740e+01 -6.90357408e+00 1.29423797e+01 1 1.02269142e+01 2.62129360e+01 1.89370228e+01 | 1.02269142e+01 2.62129360e+01 1.89370228e+01 2 3.25365336e+00 -1.84461090e+01 -3.09529513e+01 | 3.25365336e+00 -1.84461090e+01 -3.09529513e+01 3 -7.45693618e-01 -8.63252933e-01 -9.26451243e-01 | -7.45693618e-01 -8.63252933e-01 -9.26451243e-01 4 -1.27348740e+01 -6.90357408e+00 1.29423797e+01 | -1.27348740e+01 -6.90357408e+00 1.29423797e+01 5 1.02269142e+01 2.62129360e+01 1.89370228e+01 | 1.02269142e+01 2.62129360e+01 1.89370228e+01 6 3.25365336e+00 -1.84461090e+01 -3.09529513e+01 | 3.25365336e+00 -1.84461090e+01 -3.09529513e+01 7 -7.45693618e-01 -8.63252933e-01 -9.26451243e-01 | -7.45693618e-01 -8.63252933e-01 -9.26451243e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = TTT (Configuration in file "config-U-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)) = 5360.049671913245 2^p V(r_1,...,r_N) = 5360.0496719132525 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 -2.84262872e+02 1.82896211e+03 -1.51642290e+03 | -2.84262872e+02 1.82896211e+03 -1.51642290e+03 1 4.93764287e+02 -1.12234186e+03 -4.65721006e+02 | 4.93764287e+02 -1.12234186e+03 -4.65721006e+02 2 -6.19829263e+02 1.26054302e+03 4.76522829e+02 | -6.19829263e+02 1.26054302e+03 4.76522829e+02 3 4.10327848e+02 -1.96716327e+03 1.50562107e+03 | 4.10327848e+02 -1.96716327e+03 1.50562107e+03 4 -2.84262872e+02 1.82896211e+03 -1.51642290e+03 | -2.84262872e+02 1.82896211e+03 -1.51642290e+03 5 4.93764287e+02 -1.12234186e+03 -4.65721006e+02 | 4.93764287e+02 -1.12234186e+03 -4.65721006e+02 6 -6.19829263e+02 1.26054302e+03 4.76522829e+02 | -6.19829263e+02 1.26054302e+03 4.76522829e+02 7 4.10327848e+02 -1.96716327e+03 1.50562107e+03 | 4.10327848e+02 -1.96716327e+03 1.50562107e+03 8 -2.84262872e+02 1.82896211e+03 -1.51642290e+03 | -2.84262872e+02 1.82896211e+03 -1.51642290e+03 9 4.93764287e+02 -1.12234186e+03 -4.65721006e+02 | 4.93764287e+02 -1.12234186e+03 -4.65721006e+02 10 -6.19829263e+02 1.26054302e+03 4.76522829e+02 | -6.19829263e+02 1.26054302e+03 4.76522829e+02 11 4.10327848e+02 -1.96716327e+03 1.50562107e+03 | 4.10327848e+02 -1.96716327e+03 1.50562107e+03 12 -2.84262872e+02 1.82896211e+03 -1.51642290e+03 | -2.84262872e+02 1.82896211e+03 -1.51642290e+03 13 4.93764287e+02 -1.12234186e+03 -4.65721006e+02 | 4.93764287e+02 -1.12234186e+03 -4.65721006e+02 14 -6.19829263e+02 1.26054302e+03 4.76522829e+02 | -6.19829263e+02 1.26054302e+03 4.76522829e+02 15 4.10327848e+02 -1.96716327e+03 1.50562107e+03 | 4.10327848e+02 -1.96716327e+03 1.50562107e+03 16 -2.84262872e+02 1.82896211e+03 -1.51642290e+03 | -2.84262872e+02 1.82896211e+03 -1.51642290e+03 17 4.93764287e+02 -1.12234186e+03 -4.65721006e+02 | 4.93764287e+02 -1.12234186e+03 -4.65721006e+02 18 -6.19829263e+02 1.26054302e+03 4.76522829e+02 | -6.19829263e+02 1.26054302e+03 4.76522829e+02 19 4.10327848e+02 -1.96716327e+03 1.50562107e+03 | 4.10327848e+02 -1.96716327e+03 1.50562107e+03 20 -2.84262872e+02 1.82896211e+03 -1.51642290e+03 | -2.84262872e+02 1.82896211e+03 -1.51642290e+03 21 4.93764287e+02 -1.12234186e+03 -4.65721006e+02 | 4.93764287e+02 -1.12234186e+03 -4.65721006e+02 22 -6.19829263e+02 1.26054302e+03 4.76522829e+02 | -6.19829263e+02 1.26054302e+03 4.76522829e+02 23 4.10327848e+02 -1.96716327e+03 1.50562107e+03 | 4.10327848e+02 -1.96716327e+03 1.50562107e+03 24 -2.84262872e+02 1.82896211e+03 -1.51642290e+03 | -2.84262872e+02 1.82896211e+03 -1.51642290e+03 25 4.93764287e+02 -1.12234186e+03 -4.65721006e+02 | 4.93764287e+02 -1.12234186e+03 -4.65721006e+02 26 -6.19829263e+02 1.26054302e+03 4.76522829e+02 | -6.19829263e+02 1.26054302e+03 4.76522829e+02 27 4.10327848e+02 -1.96716327e+03 1.50562107e+03 | 4.10327848e+02 -1.96716327e+03 1.50562107e+03 28 -2.84262872e+02 1.82896211e+03 -1.51642290e+03 | -2.84262872e+02 1.82896211e+03 -1.51642290e+03 29 4.93764287e+02 -1.12234186e+03 -4.65721006e+02 | 4.93764287e+02 -1.12234186e+03 -4.65721006e+02 30 -6.19829263e+02 1.26054302e+03 4.76522829e+02 | -6.19829263e+02 1.26054302e+03 4.76522829e+02 31 4.10327848e+02 -1.96716327e+03 1.50562107e+03 | 4.10327848e+02 -1.96716327e+03 1.50562107e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = TTF (Configuration in file "config-U-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)) = 1202.618625857771 2^p V(r_1,...,r_N) = 1202.6186258577718 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 -5.97046827e+02 3.01710103e+02 -3.54011892e+02 | -5.97046827e+02 3.01710103e+02 -3.54011892e+02 1 3.71000811e+02 -7.50045551e+02 -7.92152811e+02 | 3.71000811e+02 -7.50045551e+02 -7.92152811e+02 2 4.90968429e+02 6.29792254e+02 9.74228930e+02 | 4.90968429e+02 6.29792254e+02 9.74228930e+02 3 -2.64922412e+02 -1.81456806e+02 1.71935772e+02 | -2.64922412e+02 -1.81456806e+02 1.71935772e+02 4 -5.97046827e+02 3.01710103e+02 -3.54011892e+02 | -5.97046827e+02 3.01710103e+02 -3.54011892e+02 5 3.71000811e+02 -7.50045551e+02 -7.92152811e+02 | 3.71000811e+02 -7.50045551e+02 -7.92152811e+02 6 4.90968429e+02 6.29792254e+02 9.74228930e+02 | 4.90968429e+02 6.29792254e+02 9.74228930e+02 7 -2.64922412e+02 -1.81456806e+02 1.71935772e+02 | -2.64922412e+02 -1.81456806e+02 1.71935772e+02 8 -5.97046827e+02 3.01710103e+02 -3.54011892e+02 | -5.97046827e+02 3.01710103e+02 -3.54011892e+02 9 3.71000811e+02 -7.50045551e+02 -7.92152811e+02 | 3.71000811e+02 -7.50045551e+02 -7.92152811e+02 10 4.90968429e+02 6.29792254e+02 9.74228930e+02 | 4.90968429e+02 6.29792254e+02 9.74228930e+02 11 -2.64922412e+02 -1.81456806e+02 1.71935772e+02 | -2.64922412e+02 -1.81456806e+02 1.71935772e+02 12 -5.97046827e+02 3.01710103e+02 -3.54011892e+02 | -5.97046827e+02 3.01710103e+02 -3.54011892e+02 13 3.71000811e+02 -7.50045551e+02 -7.92152811e+02 | 3.71000811e+02 -7.50045551e+02 -7.92152811e+02 14 4.90968429e+02 6.29792254e+02 9.74228930e+02 | 4.90968429e+02 6.29792254e+02 9.74228930e+02 15 -2.64922412e+02 -1.81456806e+02 1.71935772e+02 | -2.64922412e+02 -1.81456806e+02 1.71935772e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = TFT (Configuration in file "config-U-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)) = 476.8161102816164 2^p V(r_1,...,r_N) = 476.81611028161575 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 3.37177190e+01 -2.09706416e+02 1.40839134e+02 | 3.37177190e+01 -2.09706416e+02 1.40839134e+02 1 1.66355512e+01 2.22496247e+02 -1.52186540e+02 | 1.66355512e+01 2.22496247e+02 -1.52186540e+02 2 7.87037189e+01 -3.17563016e+02 7.24227932e+01 | 7.87037189e+01 -3.17563016e+02 7.24227932e+01 3 -1.29056989e+02 3.04773186e+02 -6.10753873e+01 | -1.29056989e+02 3.04773186e+02 -6.10753873e+01 4 3.37177190e+01 -2.09706416e+02 1.40839134e+02 | 3.37177190e+01 -2.09706416e+02 1.40839134e+02 5 1.66355512e+01 2.22496247e+02 -1.52186540e+02 | 1.66355512e+01 2.22496247e+02 -1.52186540e+02 6 7.87037189e+01 -3.17563016e+02 7.24227932e+01 | 7.87037189e+01 -3.17563016e+02 7.24227932e+01 7 -1.29056989e+02 3.04773186e+02 -6.10753873e+01 | -1.29056989e+02 3.04773186e+02 -6.10753873e+01 8 3.37177190e+01 -2.09706416e+02 1.40839134e+02 | 3.37177190e+01 -2.09706416e+02 1.40839134e+02 9 1.66355512e+01 2.22496247e+02 -1.52186540e+02 | 1.66355512e+01 2.22496247e+02 -1.52186540e+02 10 7.87037189e+01 -3.17563016e+02 7.24227932e+01 | 7.87037189e+01 -3.17563016e+02 7.24227932e+01 11 -1.29056989e+02 3.04773186e+02 -6.10753873e+01 | -1.29056989e+02 3.04773186e+02 -6.10753873e+01 12 3.37177190e+01 -2.09706416e+02 1.40839134e+02 | 3.37177190e+01 -2.09706416e+02 1.40839134e+02 13 1.66355512e+01 2.22496247e+02 -1.52186540e+02 | 1.66355512e+01 2.22496247e+02 -1.52186540e+02 14 7.87037189e+01 -3.17563016e+02 7.24227932e+01 | 7.87037189e+01 -3.17563016e+02 7.24227932e+01 15 -1.29056989e+02 3.04773186e+02 -6.10753873e+01 | -1.29056989e+02 3.04773186e+02 -6.10753873e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = TFF (Configuration in file "config-U-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)) = 495.9404823153899 2^p V(r_1,...,r_N) = 495.94048231538954 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 4.35233178e+02 -3.66750850e+02 -2.67541507e+02 | 4.35233178e+02 -3.66750850e+02 -2.67541507e+02 1 -5.55071220e+01 1.07935346e+03 -6.49089065e+02 | -5.55071220e+01 1.07935346e+03 -6.49089065e+02 2 -3.20581725e+02 -8.20432711e+02 8.21927789e+02 | -3.20581725e+02 -8.20432711e+02 8.21927789e+02 3 -5.91443309e+01 1.07830100e+02 9.47027834e+01 | -5.91443309e+01 1.07830100e+02 9.47027834e+01 4 4.35233178e+02 -3.66750850e+02 -2.67541507e+02 | 4.35233178e+02 -3.66750850e+02 -2.67541507e+02 5 -5.55071220e+01 1.07935346e+03 -6.49089065e+02 | -5.55071220e+01 1.07935346e+03 -6.49089065e+02 6 -3.20581725e+02 -8.20432711e+02 8.21927789e+02 | -3.20581725e+02 -8.20432711e+02 8.21927789e+02 7 -5.91443309e+01 1.07830100e+02 9.47027834e+01 | -5.91443309e+01 1.07830100e+02 9.47027834e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = FTT (Configuration in file "config-U-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)) = 1102.7188932189895 2^p V(r_1,...,r_N) = 1102.718893218991 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 -4.11002302e+02 -4.38983810e+01 3.21554474e+02 | -4.11002302e+02 -4.38983810e+01 3.21554474e+02 1 4.41717546e+02 -1.78883033e+02 3.69425501e+02 | 4.41717546e+02 -1.78883033e+02 3.69425501e+02 2 5.04078104e+02 2.21915127e+02 -3.98726710e+02 | 5.04078104e+02 2.21915127e+02 -3.98726710e+02 3 -5.34793348e+02 8.66287643e-01 -2.92253264e+02 | -5.34793348e+02 8.66287643e-01 -2.92253264e+02 4 -4.11002302e+02 -4.38983810e+01 3.21554474e+02 | -4.11002302e+02 -4.38983810e+01 3.21554474e+02 5 4.41717546e+02 -1.78883033e+02 3.69425501e+02 | 4.41717546e+02 -1.78883033e+02 3.69425501e+02 6 5.04078104e+02 2.21915127e+02 -3.98726710e+02 | 5.04078104e+02 2.21915127e+02 -3.98726710e+02 7 -5.34793348e+02 8.66287643e-01 -2.92253264e+02 | -5.34793348e+02 8.66287643e-01 -2.92253264e+02 8 -4.11002302e+02 -4.38983810e+01 3.21554474e+02 | -4.11002302e+02 -4.38983810e+01 3.21554474e+02 9 4.41717546e+02 -1.78883033e+02 3.69425501e+02 | 4.41717546e+02 -1.78883033e+02 3.69425501e+02 10 5.04078104e+02 2.21915127e+02 -3.98726710e+02 | 5.04078104e+02 2.21915127e+02 -3.98726710e+02 11 -5.34793348e+02 8.66287643e-01 -2.92253264e+02 | -5.34793348e+02 8.66287643e-01 -2.92253264e+02 12 -4.11002302e+02 -4.38983810e+01 3.21554474e+02 | -4.11002302e+02 -4.38983810e+01 3.21554474e+02 13 4.41717546e+02 -1.78883033e+02 3.69425501e+02 | 4.41717546e+02 -1.78883033e+02 3.69425501e+02 14 5.04078104e+02 2.21915127e+02 -3.98726710e+02 | 5.04078104e+02 2.21915127e+02 -3.98726710e+02 15 -5.34793348e+02 8.66287643e-01 -2.92253264e+02 | -5.34793348e+02 8.66287643e-01 -2.92253264e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = FTF (Configuration in file "config-U-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)) = 2580.6256433166036 2^p V(r_1,...,r_N) = 2580.6256433166054 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 -3.90703961e+03 -6.34318622e+02 -4.20451309e+03 | -3.90703961e+03 -6.34318622e+02 -4.20451309e+03 1 4.91249178e+02 6.71462836e+02 -4.37299345e+02 | 4.91249178e+02 6.71462836e+02 -4.37299345e+02 2 5.92742450e+03 -2.79747287e+03 3.43974885e+03 | 5.92742450e+03 -2.79747287e+03 3.43974885e+03 3 -2.51163407e+03 2.76032866e+03 1.20206359e+03 | -2.51163407e+03 2.76032866e+03 1.20206359e+03 4 -3.90703961e+03 -6.34318622e+02 -4.20451309e+03 | -3.90703961e+03 -6.34318622e+02 -4.20451309e+03 5 4.91249178e+02 6.71462836e+02 -4.37299345e+02 | 4.91249178e+02 6.71462836e+02 -4.37299345e+02 6 5.92742450e+03 -2.79747287e+03 3.43974885e+03 | 5.92742450e+03 -2.79747287e+03 3.43974885e+03 7 -2.51163407e+03 2.76032866e+03 1.20206359e+03 | -2.51163407e+03 2.76032866e+03 1.20206359e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = FFT (Configuration in file "config-U-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)) = 400.65892934595024 2^p V(r_1,...,r_N) = 400.65892934594984 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 -2.52982001e+02 -4.85808038e+02 3.97564219e+02 | -2.52982001e+02 -4.85808038e+02 3.97564219e+02 1 2.82792976e+02 4.30062101e+02 2.49668893e+02 | 2.82792976e+02 4.30062101e+02 2.49668893e+02 2 2.25554051e+02 -4.02745444e+02 -3.12312923e+02 | 2.25554051e+02 -4.02745444e+02 -3.12312923e+02 3 -2.55365026e+02 4.58491381e+02 -3.34920189e+02 | -2.55365026e+02 4.58491381e+02 -3.34920189e+02 4 -2.52982001e+02 -4.85808038e+02 3.97564219e+02 | -2.52982001e+02 -4.85808038e+02 3.97564219e+02 5 2.82792976e+02 4.30062101e+02 2.49668893e+02 | 2.82792976e+02 4.30062101e+02 2.49668893e+02 6 2.25554051e+02 -4.02745444e+02 -3.12312923e+02 | 2.25554051e+02 -4.02745444e+02 -3.12312923e+02 7 -2.55365026e+02 4.58491381e+02 -3.34920189e+02 | -2.55365026e+02 4.58491381e+02 -3.34920189e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = N U, PBC = TTT (Configuration in file "config-NU-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)) = 339.7522698135247 2^p V(r_1,...,r_N) = 339.75226981352387 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 -1.39842309e+00 -2.67714331e+01 -2.82449456e+01 | -1.39842309e+00 -2.67714331e+01 -2.82449456e+01 1 -2.41036784e+02 -2.12017126e+01 -2.48678841e+02 | -2.41036784e+02 -2.12017126e+01 -2.48678841e+02 2 1.44495344e+01 -1.24528668e+00 2.20344610e+01 | 1.44495344e+01 -1.24528668e+00 2.20344610e+01 3 2.27985673e+02 4.92184324e+01 2.54889326e+02 | 2.27985673e+02 4.92184324e+01 2.54889326e+02 4 -1.39842309e+00 -2.67714331e+01 -2.82449456e+01 | -1.39842309e+00 -2.67714331e+01 -2.82449456e+01 5 -2.41036784e+02 -2.12017126e+01 -2.48678841e+02 | -2.41036784e+02 -2.12017126e+01 -2.48678841e+02 6 1.44495344e+01 -1.24528668e+00 2.20344610e+01 | 1.44495344e+01 -1.24528668e+00 2.20344610e+01 7 2.27985673e+02 4.92184324e+01 2.54889326e+02 | 2.27985673e+02 4.92184324e+01 2.54889326e+02 8 -1.39842309e+00 -2.67714331e+01 -2.82449456e+01 | -1.39842309e+00 -2.67714331e+01 -2.82449456e+01 9 -2.41036784e+02 -2.12017126e+01 -2.48678841e+02 | -2.41036784e+02 -2.12017126e+01 -2.48678841e+02 10 1.44495344e+01 -1.24528668e+00 2.20344610e+01 | 1.44495344e+01 -1.24528668e+00 2.20344610e+01 11 2.27985673e+02 4.92184324e+01 2.54889326e+02 | 2.27985673e+02 4.92184324e+01 2.54889326e+02 12 -1.39842309e+00 -2.67714331e+01 -2.82449456e+01 | -1.39842309e+00 -2.67714331e+01 -2.82449456e+01 13 -2.41036784e+02 -2.12017126e+01 -2.48678841e+02 | -2.41036784e+02 -2.12017126e+01 -2.48678841e+02 14 1.44495344e+01 -1.24528668e+00 2.20344610e+01 | 1.44495344e+01 -1.24528668e+00 2.20344610e+01 15 2.27985673e+02 4.92184324e+01 2.54889326e+02 | 2.27985673e+02 4.92184324e+01 2.54889326e+02 16 -1.39842309e+00 -2.67714331e+01 -2.82449456e+01 | -1.39842309e+00 -2.67714331e+01 -2.82449456e+01 17 -2.41036784e+02 -2.12017126e+01 -2.48678841e+02 | -2.41036784e+02 -2.12017126e+01 -2.48678841e+02 18 1.44495344e+01 -1.24528668e+00 2.20344610e+01 | 1.44495344e+01 -1.24528668e+00 2.20344610e+01 19 2.27985673e+02 4.92184324e+01 2.54889326e+02 | 2.27985673e+02 4.92184324e+01 2.54889326e+02 20 -1.39842309e+00 -2.67714331e+01 -2.82449456e+01 | -1.39842309e+00 -2.67714331e+01 -2.82449456e+01 21 -2.41036784e+02 -2.12017126e+01 -2.48678841e+02 | -2.41036784e+02 -2.12017126e+01 -2.48678841e+02 22 1.44495344e+01 -1.24528668e+00 2.20344610e+01 | 1.44495344e+01 -1.24528668e+00 2.20344610e+01 23 2.27985673e+02 4.92184324e+01 2.54889326e+02 | 2.27985673e+02 4.92184324e+01 2.54889326e+02 24 -1.39842309e+00 -2.67714331e+01 -2.82449456e+01 | -1.39842309e+00 -2.67714331e+01 -2.82449456e+01 25 -2.41036784e+02 -2.12017126e+01 -2.48678841e+02 | -2.41036784e+02 -2.12017126e+01 -2.48678841e+02 26 1.44495344e+01 -1.24528668e+00 2.20344610e+01 | 1.44495344e+01 -1.24528668e+00 2.20344610e+01 27 2.27985673e+02 4.92184324e+01 2.54889326e+02 | 2.27985673e+02 4.92184324e+01 2.54889326e+02 28 -1.39842309e+00 -2.67714331e+01 -2.82449456e+01 | -1.39842309e+00 -2.67714331e+01 -2.82449456e+01 29 -2.41036784e+02 -2.12017126e+01 -2.48678841e+02 | -2.41036784e+02 -2.12017126e+01 -2.48678841e+02 30 1.44495344e+01 -1.24528668e+00 2.20344610e+01 | 1.44495344e+01 -1.24528668e+00 2.20344610e+01 31 2.27985673e+02 4.92184324e+01 2.54889326e+02 | 2.27985673e+02 4.92184324e+01 2.54889326e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = N U, PBC = TTF (Configuration in file "config-NU-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)) = 351.5431489215978 2^p V(r_1,...,r_N) = 351.54314892159624 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 -4.14512002e+02 1.28052875e+02 -3.99906612e+02 | -4.14512002e+02 1.28052875e+02 -3.99906612e+02 1 9.05937112e+00 -4.49108474e+01 -3.56879611e+01 | 9.05937112e+00 -4.49108474e+01 -3.56879611e+01 2 3.86728421e+02 -4.87575367e+01 3.99413910e+02 | 3.86728421e+02 -4.87575367e+01 3.99413910e+02 3 1.87242100e+01 -3.43844905e+01 3.61806628e+01 | 1.87242100e+01 -3.43844905e+01 3.61806628e+01 4 -4.14512002e+02 1.28052875e+02 -3.99906612e+02 | -4.14512002e+02 1.28052875e+02 -3.99906612e+02 5 9.05937112e+00 -4.49108474e+01 -3.56879611e+01 | 9.05937112e+00 -4.49108474e+01 -3.56879611e+01 6 3.86728421e+02 -4.87575367e+01 3.99413910e+02 | 3.86728421e+02 -4.87575367e+01 3.99413910e+02 7 1.87242100e+01 -3.43844905e+01 3.61806628e+01 | 1.87242100e+01 -3.43844905e+01 3.61806628e+01 8 -4.14512002e+02 1.28052875e+02 -3.99906612e+02 | -4.14512002e+02 1.28052875e+02 -3.99906612e+02 9 9.05937112e+00 -4.49108474e+01 -3.56879611e+01 | 9.05937112e+00 -4.49108474e+01 -3.56879611e+01 10 3.86728421e+02 -4.87575367e+01 3.99413910e+02 | 3.86728421e+02 -4.87575367e+01 3.99413910e+02 11 1.87242100e+01 -3.43844905e+01 3.61806628e+01 | 1.87242100e+01 -3.43844905e+01 3.61806628e+01 12 -4.14512002e+02 1.28052875e+02 -3.99906612e+02 | -4.14512002e+02 1.28052875e+02 -3.99906612e+02 13 9.05937112e+00 -4.49108474e+01 -3.56879611e+01 | 9.05937112e+00 -4.49108474e+01 -3.56879611e+01 14 3.86728421e+02 -4.87575367e+01 3.99413910e+02 | 3.86728421e+02 -4.87575367e+01 3.99413910e+02 15 1.87242100e+01 -3.43844905e+01 3.61806628e+01 | 1.87242100e+01 -3.43844905e+01 3.61806628e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = N U, PBC = TFT (Configuration in file "config-NU-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)) = 316.02762669566914 2^p V(r_1,...,r_N) = 316.0276266956696 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 -8.71781643e+01 -5.26914003e+02 -3.79164140e+02 | -8.71781643e+01 -5.26914003e+02 -3.79164140e+02 1 2.41262748e+01 2.38000561e+01 1.53717628e+01 | 2.41262748e+01 2.38000561e+01 1.53717628e+01 2 3.72538750e+01 -2.92890198e+01 1.10645889e+01 | 3.72538750e+01 -2.92890198e+01 1.10645889e+01 3 2.57980145e+01 5.32402966e+02 3.52727788e+02 | 2.57980145e+01 5.32402966e+02 3.52727788e+02 4 -8.71781643e+01 -5.26914003e+02 -3.79164140e+02 | -8.71781643e+01 -5.26914003e+02 -3.79164140e+02 5 2.41262748e+01 2.38000561e+01 1.53717628e+01 | 2.41262748e+01 2.38000561e+01 1.53717628e+01 6 3.72538750e+01 -2.92890198e+01 1.10645889e+01 | 3.72538750e+01 -2.92890198e+01 1.10645889e+01 7 2.57980145e+01 5.32402966e+02 3.52727788e+02 | 2.57980145e+01 5.32402966e+02 3.52727788e+02 8 -8.71781643e+01 -5.26914003e+02 -3.79164140e+02 | -8.71781643e+01 -5.26914003e+02 -3.79164140e+02 9 2.41262748e+01 2.38000561e+01 1.53717628e+01 | 2.41262748e+01 2.38000561e+01 1.53717628e+01 10 3.72538750e+01 -2.92890198e+01 1.10645889e+01 | 3.72538750e+01 -2.92890198e+01 1.10645889e+01 11 2.57980145e+01 5.32402966e+02 3.52727788e+02 | 2.57980145e+01 5.32402966e+02 3.52727788e+02 12 -8.71781643e+01 -5.26914003e+02 -3.79164140e+02 | -8.71781643e+01 -5.26914003e+02 -3.79164140e+02 13 2.41262748e+01 2.38000561e+01 1.53717628e+01 | 2.41262748e+01 2.38000561e+01 1.53717628e+01 14 3.72538750e+01 -2.92890198e+01 1.10645889e+01 | 3.72538750e+01 -2.92890198e+01 1.10645889e+01 15 2.57980145e+01 5.32402966e+02 3.52727788e+02 | 2.57980145e+01 5.32402966e+02 3.52727788e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = N U, PBC = TFF (Configuration in file "config-NU-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)) = 312.3554963240998 2^p V(r_1,...,r_N) = 312.3554963240997 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 7.40816289e+02 -9.66869568e+02 1.61270140e+01 | 7.40816289e+02 -9.66869568e+02 1.61270140e+01 1 -7.41779642e+02 9.60374104e+02 -1.12147752e+02 | -7.41779642e+02 9.60374104e+02 -1.12147752e+02 2 -4.06562335e+01 -4.13983096e+01 4.84401557e+01 | -4.06562335e+01 -4.13983096e+01 4.84401557e+01 3 4.16195874e+01 4.78937738e+01 4.75805822e+01 | 4.16195874e+01 4.78937738e+01 4.75805822e+01 4 7.40816289e+02 -9.66869568e+02 1.61270140e+01 | 7.40816289e+02 -9.66869568e+02 1.61270140e+01 5 -7.41779642e+02 9.60374104e+02 -1.12147752e+02 | -7.41779642e+02 9.60374104e+02 -1.12147752e+02 6 -4.06562335e+01 -4.13983096e+01 4.84401557e+01 | -4.06562335e+01 -4.13983096e+01 4.84401557e+01 7 4.16195874e+01 4.78937738e+01 4.75805822e+01 | 4.16195874e+01 4.78937738e+01 4.75805822e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = N U, PBC = FTT (Configuration in file "config-NU-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)) = 36.29449306826919 2^p V(r_1,...,r_N) = 36.294493068269304 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 -2.29633333e+01 1.55445628e+01 6.43898127e+00 | -2.29633333e+01 1.55445628e+01 6.43898127e+00 1 1.24999891e+02 5.64573677e+00 -2.88781045e+01 | 1.24999891e+02 5.64573677e+00 -2.88781045e+01 2 1.49848959e+01 -6.92693297e+00 -5.57352181e+00 | 1.49848959e+01 -6.92693297e+00 -5.57352181e+00 3 -1.17021454e+02 -1.42633666e+01 2.80126450e+01 | -1.17021454e+02 -1.42633666e+01 2.80126450e+01 4 -2.29633333e+01 1.55445628e+01 6.43898127e+00 | -2.29633333e+01 1.55445628e+01 6.43898127e+00 5 1.24999891e+02 5.64573677e+00 -2.88781045e+01 | 1.24999891e+02 5.64573677e+00 -2.88781045e+01 6 1.49848959e+01 -6.92693297e+00 -5.57352181e+00 | 1.49848959e+01 -6.92693297e+00 -5.57352181e+00 7 -1.17021454e+02 -1.42633666e+01 2.80126450e+01 | -1.17021454e+02 -1.42633666e+01 2.80126450e+01 8 -2.29633333e+01 1.55445628e+01 6.43898127e+00 | -2.29633333e+01 1.55445628e+01 6.43898127e+00 9 1.24999891e+02 5.64573677e+00 -2.88781045e+01 | 1.24999891e+02 5.64573677e+00 -2.88781045e+01 10 1.49848959e+01 -6.92693297e+00 -5.57352181e+00 | 1.49848959e+01 -6.92693297e+00 -5.57352181e+00 11 -1.17021454e+02 -1.42633666e+01 2.80126450e+01 | -1.17021454e+02 -1.42633666e+01 2.80126450e+01 12 -2.29633333e+01 1.55445628e+01 6.43898127e+00 | -2.29633333e+01 1.55445628e+01 6.43898127e+00 13 1.24999891e+02 5.64573677e+00 -2.88781045e+01 | 1.24999891e+02 5.64573677e+00 -2.88781045e+01 14 1.49848959e+01 -6.92693297e+00 -5.57352181e+00 | 1.49848959e+01 -6.92693297e+00 -5.57352181e+00 15 -1.17021454e+02 -1.42633666e+01 2.80126450e+01 | -1.17021454e+02 -1.42633666e+01 2.80126450e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = N U, PBC = FTF (Configuration in file "config-NU-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)) = 46.182567520000575 2^p V(r_1,...,r_N) = 46.182567520000596 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 -3.32024241e+01 -2.20294318e+01 -2.51462260e+01 | -3.32024241e+01 -2.20294318e+01 -2.51462260e+01 1 1.67052119e+02 7.47160728e+00 -1.92692325e+02 | 1.67052119e+02 7.47160728e+00 -1.92692325e+02 2 3.23119741e+01 2.44867053e+01 2.51970038e+01 | 3.23119741e+01 2.44867053e+01 2.51970038e+01 3 -1.66161669e+02 -9.92888073e+00 1.92641547e+02 | -1.66161669e+02 -9.92888073e+00 1.92641547e+02 4 -3.32024241e+01 -2.20294318e+01 -2.51462260e+01 | -3.32024241e+01 -2.20294318e+01 -2.51462260e+01 5 1.67052119e+02 7.47160728e+00 -1.92692325e+02 | 1.67052119e+02 7.47160728e+00 -1.92692325e+02 6 3.23119741e+01 2.44867053e+01 2.51970038e+01 | 3.23119741e+01 2.44867053e+01 2.51970038e+01 7 -1.66161669e+02 -9.92888073e+00 1.92641547e+02 | -1.66161669e+02 -9.92888073e+00 1.92641547e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = N U, PBC = FFT (Configuration in file "config-NU-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -18.505763618403687 2^p V(r_1,...,r_N) = -18.505763618403673 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 -2.97594545e+01 -1.32641532e+01 1.13220749e+01 | -2.97594545e+01 -1.32641532e+01 1.13220749e+01 1 2.24665365e+01 2.46267639e+01 7.47790088e+00 | 2.24665365e+01 2.46267639e+01 7.47790088e+00 2 1.89503188e+01 -3.02418296e+01 -1.64989294e+01 | 1.89503188e+01 -3.02418296e+01 -1.64989294e+01 3 -1.16574009e+01 1.88792189e+01 -2.30104636e+00 | -1.16574009e+01 1.88792189e+01 -2.30104636e+00 4 -2.97594545e+01 -1.32641532e+01 1.13220749e+01 | -2.97594545e+01 -1.32641532e+01 1.13220749e+01 5 2.24665365e+01 2.46267639e+01 7.47790088e+00 | 2.24665365e+01 2.46267639e+01 7.47790088e+00 6 1.89503188e+01 -3.02418296e+01 -1.64989294e+01 | 1.89503188e+01 -3.02418296e+01 -1.64989294e+01 7 -1.16574009e+01 1.88792189e+01 -2.30104636e+00 | -1.16574009e+01 1.88792189e+01 -2.30104636e+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.