Model Extended KIM ID = === Verification check vc-periodicity-support start (2021-02-16 16:06:47) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_WangOhLee_2020_CuCo__MO_849011491644_000 Supported species : Co Cu random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TTT (Configuration in file "config-Co-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)) = -5.772011250050371 2^p V(r_1,...,r_N) = -5.772011250050445 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 5.51758982e+00 -1.55446381e+01 -5.04925140e+00 | 5.51758982e+00 -1.55446381e+01 -5.04925140e+00 1 -1.22993339e+01 1.13555801e+01 1.83507886e+00 | -1.22993339e+01 1.13555801e+01 1.83507886e+00 2 2.88384124e+00 -8.59971589e+00 -3.31127060e+00 | 2.88384124e+00 -8.59971589e+00 -3.31127060e+00 3 3.89790287e+00 1.27887739e+01 6.52544315e+00 | 3.89790287e+00 1.27887739e+01 6.52544315e+00 4 5.51758982e+00 -1.55446381e+01 -5.04925140e+00 | 5.51758982e+00 -1.55446381e+01 -5.04925140e+00 5 -1.22993339e+01 1.13555801e+01 1.83507886e+00 | -1.22993339e+01 1.13555801e+01 1.83507886e+00 6 2.88384124e+00 -8.59971589e+00 -3.31127060e+00 | 2.88384124e+00 -8.59971589e+00 -3.31127060e+00 7 3.89790287e+00 1.27887739e+01 6.52544315e+00 | 3.89790287e+00 1.27887739e+01 6.52544315e+00 8 5.51758982e+00 -1.55446381e+01 -5.04925140e+00 | 5.51758982e+00 -1.55446381e+01 -5.04925140e+00 9 -1.22993339e+01 1.13555801e+01 1.83507886e+00 | -1.22993339e+01 1.13555801e+01 1.83507886e+00 10 2.88384124e+00 -8.59971589e+00 -3.31127060e+00 | 2.88384124e+00 -8.59971589e+00 -3.31127060e+00 11 3.89790287e+00 1.27887739e+01 6.52544315e+00 | 3.89790287e+00 1.27887739e+01 6.52544315e+00 12 5.51758982e+00 -1.55446381e+01 -5.04925140e+00 | 5.51758982e+00 -1.55446381e+01 -5.04925140e+00 13 -1.22993339e+01 1.13555801e+01 1.83507886e+00 | -1.22993339e+01 1.13555801e+01 1.83507886e+00 14 2.88384124e+00 -8.59971589e+00 -3.31127060e+00 | 2.88384124e+00 -8.59971589e+00 -3.31127060e+00 15 3.89790287e+00 1.27887739e+01 6.52544315e+00 | 3.89790287e+00 1.27887739e+01 6.52544315e+00 16 5.51758982e+00 -1.55446381e+01 -5.04925140e+00 | 5.51758982e+00 -1.55446381e+01 -5.04925140e+00 17 -1.22993339e+01 1.13555801e+01 1.83507886e+00 | -1.22993339e+01 1.13555801e+01 1.83507886e+00 18 2.88384124e+00 -8.59971589e+00 -3.31127060e+00 | 2.88384124e+00 -8.59971589e+00 -3.31127060e+00 19 3.89790287e+00 1.27887739e+01 6.52544315e+00 | 3.89790287e+00 1.27887739e+01 6.52544315e+00 20 5.51758982e+00 -1.55446381e+01 -5.04925140e+00 | 5.51758982e+00 -1.55446381e+01 -5.04925140e+00 21 -1.22993339e+01 1.13555801e+01 1.83507886e+00 | -1.22993339e+01 1.13555801e+01 1.83507886e+00 22 2.88384124e+00 -8.59971589e+00 -3.31127060e+00 | 2.88384124e+00 -8.59971589e+00 -3.31127060e+00 23 3.89790287e+00 1.27887739e+01 6.52544315e+00 | 3.89790287e+00 1.27887739e+01 6.52544315e+00 24 5.51758982e+00 -1.55446381e+01 -5.04925140e+00 | 5.51758982e+00 -1.55446381e+01 -5.04925140e+00 25 -1.22993339e+01 1.13555801e+01 1.83507886e+00 | -1.22993339e+01 1.13555801e+01 1.83507886e+00 26 2.88384124e+00 -8.59971589e+00 -3.31127060e+00 | 2.88384124e+00 -8.59971589e+00 -3.31127060e+00 27 3.89790287e+00 1.27887739e+01 6.52544315e+00 | 3.89790287e+00 1.27887739e+01 6.52544315e+00 28 5.51758982e+00 -1.55446381e+01 -5.04925140e+00 | 5.51758982e+00 -1.55446381e+01 -5.04925140e+00 29 -1.22993339e+01 1.13555801e+01 1.83507886e+00 | -1.22993339e+01 1.13555801e+01 1.83507886e+00 30 2.88384124e+00 -8.59971589e+00 -3.31127060e+00 | 2.88384124e+00 -8.59971589e+00 -3.31127060e+00 31 3.89790287e+00 1.27887739e+01 6.52544315e+00 | 3.89790287e+00 1.27887739e+01 6.52544315e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TTF (Configuration in file "config-Co-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)) = -10.73313162527861 2^p V(r_1,...,r_N) = -10.733131625278594 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 1.05204894e+01 1.55725168e+01 -1.20040007e+01 | 1.05204894e+01 1.55725168e+01 -1.20040007e+01 1 -1.40166405e+01 -7.56492864e+00 -1.16118423e+01 | -1.40166405e+01 -7.56492864e+00 -1.16118423e+01 2 -7.04563738e+00 -5.37358946e+00 7.58037584e+00 | -7.04563738e+00 -5.37358946e+00 7.58037584e+00 3 1.05417885e+01 -2.63399868e+00 1.60354671e+01 | 1.05417885e+01 -2.63399868e+00 1.60354671e+01 4 1.05204894e+01 1.55725168e+01 -1.20040007e+01 | 1.05204894e+01 1.55725168e+01 -1.20040007e+01 5 -1.40166405e+01 -7.56492864e+00 -1.16118423e+01 | -1.40166405e+01 -7.56492864e+00 -1.16118423e+01 6 -7.04563738e+00 -5.37358946e+00 7.58037584e+00 | -7.04563738e+00 -5.37358946e+00 7.58037584e+00 7 1.05417885e+01 -2.63399868e+00 1.60354671e+01 | 1.05417885e+01 -2.63399868e+00 1.60354671e+01 8 1.05204894e+01 1.55725168e+01 -1.20040007e+01 | 1.05204894e+01 1.55725168e+01 -1.20040007e+01 9 -1.40166405e+01 -7.56492864e+00 -1.16118423e+01 | -1.40166405e+01 -7.56492864e+00 -1.16118423e+01 10 -7.04563738e+00 -5.37358946e+00 7.58037584e+00 | -7.04563738e+00 -5.37358946e+00 7.58037584e+00 11 1.05417885e+01 -2.63399868e+00 1.60354671e+01 | 1.05417885e+01 -2.63399868e+00 1.60354671e+01 12 1.05204894e+01 1.55725168e+01 -1.20040007e+01 | 1.05204894e+01 1.55725168e+01 -1.20040007e+01 13 -1.40166405e+01 -7.56492864e+00 -1.16118423e+01 | -1.40166405e+01 -7.56492864e+00 -1.16118423e+01 14 -7.04563738e+00 -5.37358946e+00 7.58037584e+00 | -7.04563738e+00 -5.37358946e+00 7.58037584e+00 15 1.05417885e+01 -2.63399868e+00 1.60354671e+01 | 1.05417885e+01 -2.63399868e+00 1.60354671e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TFT (Configuration in file "config-Co-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)) = -15.896416907864335 2^p V(r_1,...,r_N) = -15.896416907864353 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 6.16953591e+00 -1.12556982e+01 -7.00522163e+00 | 6.16953591e+00 -1.12556982e+01 -7.00522163e+00 1 -9.75038940e+00 9.00999731e+00 -1.52272602e+00 | -9.75038940e+00 9.00999731e+00 -1.52272602e+00 2 -9.04544466e+00 -1.19706492e+01 3.69023297e+00 | -9.04544466e+00 -1.19706492e+01 3.69023297e+00 3 1.26262981e+01 1.42163501e+01 4.83771468e+00 | 1.26262981e+01 1.42163501e+01 4.83771468e+00 4 6.16953591e+00 -1.12556982e+01 -7.00522163e+00 | 6.16953591e+00 -1.12556982e+01 -7.00522163e+00 5 -9.75038940e+00 9.00999731e+00 -1.52272602e+00 | -9.75038940e+00 9.00999731e+00 -1.52272602e+00 6 -9.04544466e+00 -1.19706492e+01 3.69023297e+00 | -9.04544466e+00 -1.19706492e+01 3.69023297e+00 7 1.26262981e+01 1.42163501e+01 4.83771468e+00 | 1.26262981e+01 1.42163501e+01 4.83771468e+00 8 6.16953591e+00 -1.12556982e+01 -7.00522163e+00 | 6.16953591e+00 -1.12556982e+01 -7.00522163e+00 9 -9.75038940e+00 9.00999731e+00 -1.52272602e+00 | -9.75038940e+00 9.00999731e+00 -1.52272602e+00 10 -9.04544466e+00 -1.19706492e+01 3.69023297e+00 | -9.04544466e+00 -1.19706492e+01 3.69023297e+00 11 1.26262981e+01 1.42163501e+01 4.83771468e+00 | 1.26262981e+01 1.42163501e+01 4.83771468e+00 12 6.16953591e+00 -1.12556982e+01 -7.00522163e+00 | 6.16953591e+00 -1.12556982e+01 -7.00522163e+00 13 -9.75038940e+00 9.00999731e+00 -1.52272602e+00 | -9.75038940e+00 9.00999731e+00 -1.52272602e+00 14 -9.04544466e+00 -1.19706492e+01 3.69023297e+00 | -9.04544466e+00 -1.19706492e+01 3.69023297e+00 15 1.26262981e+01 1.42163501e+01 4.83771468e+00 | 1.26262981e+01 1.42163501e+01 4.83771468e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TFF (Configuration in file "config-Co-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)) = -12.219020440813416 2^p V(r_1,...,r_N) = -12.21902044081342 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 6.48068790e+00 -9.90548668e+00 -7.14121327e+00 | 6.48068790e+00 -9.90548668e+00 -7.14121327e+00 1 -7.75454160e+00 8.10545743e+00 -6.58013005e+00 | -7.75454160e+00 8.10545743e+00 -6.58013005e+00 2 -6.37009906e+00 -7.89919726e+00 6.41480259e+00 | -6.37009906e+00 -7.89919726e+00 6.41480259e+00 3 7.64395277e+00 9.69922651e+00 7.30654074e+00 | 7.64395277e+00 9.69922651e+00 7.30654074e+00 4 6.48068790e+00 -9.90548668e+00 -7.14121327e+00 | 6.48068790e+00 -9.90548668e+00 -7.14121327e+00 5 -7.75454160e+00 8.10545743e+00 -6.58013005e+00 | -7.75454160e+00 8.10545743e+00 -6.58013005e+00 6 -6.37009906e+00 -7.89919726e+00 6.41480259e+00 | -6.37009906e+00 -7.89919726e+00 6.41480259e+00 7 7.64395277e+00 9.69922651e+00 7.30654074e+00 | 7.64395277e+00 9.69922651e+00 7.30654074e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FTT (Configuration in file "config-Co-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)) = -15.567892275911465 2^p V(r_1,...,r_N) = -15.567892275911474 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 -8.53213353e+00 -2.39666171e-01 -3.02643541e+00 | -8.53213353e+00 -2.39666171e-01 -3.02643541e+00 1 9.05223852e+00 -9.41296320e+00 6.38081239e+00 | 9.05223852e+00 -9.41296320e+00 6.38081239e+00 2 8.98026453e+00 1.12115138e+01 -9.78881172e+00 | 8.98026453e+00 1.12115138e+01 -9.78881172e+00 3 -9.50036952e+00 -1.55888443e+00 6.43443474e+00 | -9.50036952e+00 -1.55888443e+00 6.43443474e+00 4 -8.53213353e+00 -2.39666171e-01 -3.02643541e+00 | -8.53213353e+00 -2.39666171e-01 -3.02643541e+00 5 9.05223852e+00 -9.41296320e+00 6.38081239e+00 | 9.05223852e+00 -9.41296320e+00 6.38081239e+00 6 8.98026453e+00 1.12115138e+01 -9.78881172e+00 | 8.98026453e+00 1.12115138e+01 -9.78881172e+00 7 -9.50036952e+00 -1.55888443e+00 6.43443474e+00 | -9.50036952e+00 -1.55888443e+00 6.43443474e+00 8 -8.53213353e+00 -2.39666171e-01 -3.02643541e+00 | -8.53213353e+00 -2.39666171e-01 -3.02643541e+00 9 9.05223852e+00 -9.41296320e+00 6.38081239e+00 | 9.05223852e+00 -9.41296320e+00 6.38081239e+00 10 8.98026453e+00 1.12115138e+01 -9.78881172e+00 | 8.98026453e+00 1.12115138e+01 -9.78881172e+00 11 -9.50036952e+00 -1.55888443e+00 6.43443474e+00 | -9.50036952e+00 -1.55888443e+00 6.43443474e+00 12 -8.53213353e+00 -2.39666171e-01 -3.02643541e+00 | -8.53213353e+00 -2.39666171e-01 -3.02643541e+00 13 9.05223852e+00 -9.41296320e+00 6.38081239e+00 | 9.05223852e+00 -9.41296320e+00 6.38081239e+00 14 8.98026453e+00 1.12115138e+01 -9.78881172e+00 | 8.98026453e+00 1.12115138e+01 -9.78881172e+00 15 -9.50036952e+00 -1.55888443e+00 6.43443474e+00 | -9.50036952e+00 -1.55888443e+00 6.43443474e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FTF (Configuration in file "config-Co-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)) = -9.372389277636552 2^p V(r_1,...,r_N) = -9.372389277636557 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 -1.32827058e+01 -1.38547526e+00 -1.08342917e+01 | -1.32827058e+01 -1.38547526e+00 -1.08342917e+01 1 7.63414715e+00 3.72582470e+00 -8.80369025e+00 | 7.63414715e+00 3.72582470e+00 -8.80369025e+00 2 1.40190229e+01 1.07669180e+00 1.25812866e+01 | 1.40190229e+01 1.07669180e+00 1.25812866e+01 3 -8.37046428e+00 -3.41704124e+00 7.05669535e+00 | -8.37046428e+00 -3.41704124e+00 7.05669535e+00 4 -1.32827058e+01 -1.38547526e+00 -1.08342917e+01 | -1.32827058e+01 -1.38547526e+00 -1.08342917e+01 5 7.63414715e+00 3.72582470e+00 -8.80369025e+00 | 7.63414715e+00 3.72582470e+00 -8.80369025e+00 6 1.40190229e+01 1.07669180e+00 1.25812866e+01 | 1.40190229e+01 1.07669180e+00 1.25812866e+01 7 -8.37046428e+00 -3.41704124e+00 7.05669535e+00 | -8.37046428e+00 -3.41704124e+00 7.05669535e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FFT (Configuration in file "config-Co-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)) = 1.862567725835827 2^p V(r_1,...,r_N) = 1.8625677258358304 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 -1.43638841e+01 -1.08096351e+01 8.68867996e+00 | -1.43638841e+01 -1.08096351e+01 8.68867996e+00 1 1.25108023e+01 1.09574271e+01 -8.27306044e+00 | 1.25108023e+01 1.09574271e+01 -8.27306044e+00 2 2.03308500e+01 -1.43382592e+01 -2.92902714e+00 | 2.03308500e+01 -1.43382592e+01 -2.92902714e+00 3 -1.84777682e+01 1.41904672e+01 2.51340761e+00 | -1.84777682e+01 1.41904672e+01 2.51340761e+00 4 -1.43638841e+01 -1.08096351e+01 8.68867996e+00 | -1.43638841e+01 -1.08096351e+01 8.68867996e+00 5 1.25108023e+01 1.09574271e+01 -8.27306044e+00 | 1.25108023e+01 1.09574271e+01 -8.27306044e+00 6 2.03308500e+01 -1.43382592e+01 -2.92902714e+00 | 2.03308500e+01 -1.43382592e+01 -2.92902714e+00 7 -1.84777682e+01 1.41904672e+01 2.51340761e+00 | -1.84777682e+01 1.41904672e+01 2.51340761e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTT (Configuration in file "config-Cu-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)) = 27.084029288968015 2^p V(r_1,...,r_N) = 27.08402928896804 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 -2.70361332e+00 -1.56789506e+01 -1.82193741e+01 | -2.70361332e+00 -1.56789506e+01 -1.82193741e+01 1 4.46599440e+00 6.13739048e+00 -1.03121013e+01 | 4.46599440e+00 6.13739048e+00 -1.03121013e+01 2 3.90443662e+00 -5.53584395e+00 9.83054889e+00 | 3.90443662e+00 -5.53584395e+00 9.83054889e+00 3 -5.66681770e+00 1.50774040e+01 1.87009266e+01 | -5.66681770e+00 1.50774040e+01 1.87009266e+01 4 -2.70361332e+00 -1.56789506e+01 -1.82193741e+01 | -2.70361332e+00 -1.56789506e+01 -1.82193741e+01 5 4.46599440e+00 6.13739048e+00 -1.03121013e+01 | 4.46599440e+00 6.13739048e+00 -1.03121013e+01 6 3.90443662e+00 -5.53584395e+00 9.83054889e+00 | 3.90443662e+00 -5.53584395e+00 9.83054889e+00 7 -5.66681770e+00 1.50774040e+01 1.87009266e+01 | -5.66681770e+00 1.50774040e+01 1.87009266e+01 8 -2.70361332e+00 -1.56789506e+01 -1.82193741e+01 | -2.70361332e+00 -1.56789506e+01 -1.82193741e+01 9 4.46599440e+00 6.13739048e+00 -1.03121013e+01 | 4.46599440e+00 6.13739048e+00 -1.03121013e+01 10 3.90443662e+00 -5.53584395e+00 9.83054889e+00 | 3.90443662e+00 -5.53584395e+00 9.83054889e+00 11 -5.66681770e+00 1.50774040e+01 1.87009266e+01 | -5.66681770e+00 1.50774040e+01 1.87009266e+01 12 -2.70361332e+00 -1.56789506e+01 -1.82193741e+01 | -2.70361332e+00 -1.56789506e+01 -1.82193741e+01 13 4.46599440e+00 6.13739048e+00 -1.03121013e+01 | 4.46599440e+00 6.13739048e+00 -1.03121013e+01 14 3.90443662e+00 -5.53584395e+00 9.83054889e+00 | 3.90443662e+00 -5.53584395e+00 9.83054889e+00 15 -5.66681770e+00 1.50774040e+01 1.87009266e+01 | -5.66681770e+00 1.50774040e+01 1.87009266e+01 16 -2.70361332e+00 -1.56789506e+01 -1.82193741e+01 | -2.70361332e+00 -1.56789506e+01 -1.82193741e+01 17 4.46599440e+00 6.13739048e+00 -1.03121013e+01 | 4.46599440e+00 6.13739048e+00 -1.03121013e+01 18 3.90443662e+00 -5.53584395e+00 9.83054889e+00 | 3.90443662e+00 -5.53584395e+00 9.83054889e+00 19 -5.66681770e+00 1.50774040e+01 1.87009266e+01 | -5.66681770e+00 1.50774040e+01 1.87009266e+01 20 -2.70361332e+00 -1.56789506e+01 -1.82193741e+01 | -2.70361332e+00 -1.56789506e+01 -1.82193741e+01 21 4.46599440e+00 6.13739048e+00 -1.03121013e+01 | 4.46599440e+00 6.13739048e+00 -1.03121013e+01 22 3.90443662e+00 -5.53584395e+00 9.83054889e+00 | 3.90443662e+00 -5.53584395e+00 9.83054889e+00 23 -5.66681770e+00 1.50774040e+01 1.87009266e+01 | -5.66681770e+00 1.50774040e+01 1.87009266e+01 24 -2.70361332e+00 -1.56789506e+01 -1.82193741e+01 | -2.70361332e+00 -1.56789506e+01 -1.82193741e+01 25 4.46599440e+00 6.13739048e+00 -1.03121013e+01 | 4.46599440e+00 6.13739048e+00 -1.03121013e+01 26 3.90443662e+00 -5.53584395e+00 9.83054889e+00 | 3.90443662e+00 -5.53584395e+00 9.83054889e+00 27 -5.66681770e+00 1.50774040e+01 1.87009266e+01 | -5.66681770e+00 1.50774040e+01 1.87009266e+01 28 -2.70361332e+00 -1.56789506e+01 -1.82193741e+01 | -2.70361332e+00 -1.56789506e+01 -1.82193741e+01 29 4.46599440e+00 6.13739048e+00 -1.03121013e+01 | 4.46599440e+00 6.13739048e+00 -1.03121013e+01 30 3.90443662e+00 -5.53584395e+00 9.83054889e+00 | 3.90443662e+00 -5.53584395e+00 9.83054889e+00 31 -5.66681770e+00 1.50774040e+01 1.87009266e+01 | -5.66681770e+00 1.50774040e+01 1.87009266e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTF (Configuration in file "config-Cu-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)) = 12.980729007715803 2^p V(r_1,...,r_N) = 12.98072900771585 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 -2.97593965e+00 -1.13032694e+01 -1.64213476e+01 | -2.97593965e+00 -1.13032694e+01 -1.64213476e+01 1 -3.95179479e-01 1.07747645e+01 -1.19629967e+01 | -3.95179479e-01 1.07747645e+01 -1.19629967e+01 2 2.23061597e+01 -1.21204157e+01 1.37500876e+01 | 2.23061597e+01 -1.21204157e+01 1.37500876e+01 3 -1.89350406e+01 1.26489206e+01 1.46342568e+01 | -1.89350406e+01 1.26489206e+01 1.46342568e+01 4 -2.97593965e+00 -1.13032694e+01 -1.64213476e+01 | -2.97593965e+00 -1.13032694e+01 -1.64213476e+01 5 -3.95179479e-01 1.07747645e+01 -1.19629967e+01 | -3.95179479e-01 1.07747645e+01 -1.19629967e+01 6 2.23061597e+01 -1.21204157e+01 1.37500876e+01 | 2.23061597e+01 -1.21204157e+01 1.37500876e+01 7 -1.89350406e+01 1.26489206e+01 1.46342568e+01 | -1.89350406e+01 1.26489206e+01 1.46342568e+01 8 -2.97593965e+00 -1.13032694e+01 -1.64213476e+01 | -2.97593965e+00 -1.13032694e+01 -1.64213476e+01 9 -3.95179479e-01 1.07747645e+01 -1.19629967e+01 | -3.95179479e-01 1.07747645e+01 -1.19629967e+01 10 2.23061597e+01 -1.21204157e+01 1.37500876e+01 | 2.23061597e+01 -1.21204157e+01 1.37500876e+01 11 -1.89350406e+01 1.26489206e+01 1.46342568e+01 | -1.89350406e+01 1.26489206e+01 1.46342568e+01 12 -2.97593965e+00 -1.13032694e+01 -1.64213476e+01 | -2.97593965e+00 -1.13032694e+01 -1.64213476e+01 13 -3.95179479e-01 1.07747645e+01 -1.19629967e+01 | -3.95179479e-01 1.07747645e+01 -1.19629967e+01 14 2.23061597e+01 -1.21204157e+01 1.37500876e+01 | 2.23061597e+01 -1.21204157e+01 1.37500876e+01 15 -1.89350406e+01 1.26489206e+01 1.46342568e+01 | -1.89350406e+01 1.26489206e+01 1.46342568e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFT (Configuration in file "config-Cu-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)) = 96.69315988837212 2^p V(r_1,...,r_N) = 96.69315988837192 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 3.35589077e+01 -3.69923779e+01 -5.52464024e+01 | 3.35589077e+01 -3.69923779e+01 -5.52464024e+01 1 -1.30024882e+01 1.49001274e+01 -9.56037450e+00 | -1.30024882e+01 1.49001274e+01 -9.56037450e+00 2 -5.21984207e+01 -3.54806764e+01 3.21834377e+01 | -5.21984207e+01 -3.54806764e+01 3.21834377e+01 3 3.16420013e+01 5.75729269e+01 3.26233392e+01 | 3.16420013e+01 5.75729269e+01 3.26233392e+01 4 3.35589077e+01 -3.69923779e+01 -5.52464024e+01 | 3.35589077e+01 -3.69923779e+01 -5.52464024e+01 5 -1.30024882e+01 1.49001274e+01 -9.56037450e+00 | -1.30024882e+01 1.49001274e+01 -9.56037450e+00 6 -5.21984207e+01 -3.54806764e+01 3.21834377e+01 | -5.21984207e+01 -3.54806764e+01 3.21834377e+01 7 3.16420013e+01 5.75729269e+01 3.26233392e+01 | 3.16420013e+01 5.75729269e+01 3.26233392e+01 8 3.35589077e+01 -3.69923779e+01 -5.52464024e+01 | 3.35589077e+01 -3.69923779e+01 -5.52464024e+01 9 -1.30024882e+01 1.49001274e+01 -9.56037450e+00 | -1.30024882e+01 1.49001274e+01 -9.56037450e+00 10 -5.21984207e+01 -3.54806764e+01 3.21834377e+01 | -5.21984207e+01 -3.54806764e+01 3.21834377e+01 11 3.16420013e+01 5.75729269e+01 3.26233392e+01 | 3.16420013e+01 5.75729269e+01 3.26233392e+01 12 3.35589077e+01 -3.69923779e+01 -5.52464024e+01 | 3.35589077e+01 -3.69923779e+01 -5.52464024e+01 13 -1.30024882e+01 1.49001274e+01 -9.56037450e+00 | -1.30024882e+01 1.49001274e+01 -9.56037450e+00 14 -5.21984207e+01 -3.54806764e+01 3.21834377e+01 | -5.21984207e+01 -3.54806764e+01 3.21834377e+01 15 3.16420013e+01 5.75729269e+01 3.26233392e+01 | 3.16420013e+01 5.75729269e+01 3.26233392e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFF (Configuration in file "config-Cu-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)) = -0.3368514884716215 2^p V(r_1,...,r_N) = -0.3368514884716247 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 9.70961796e+00 -1.82817278e+01 -8.08179213e+00 | 9.70961796e+00 -1.82817278e+01 -8.08179213e+00 1 -1.00603955e+01 1.38407165e+01 -1.57522845e+01 | -1.00603955e+01 1.38407165e+01 -1.57522845e+01 2 -1.94357215e+00 -5.78866346e+00 6.50021411e+00 | -1.94357215e+00 -5.78866346e+00 6.50021411e+00 3 2.29434969e+00 1.02296748e+01 1.73338625e+01 | 2.29434969e+00 1.02296748e+01 1.73338625e+01 4 9.70961796e+00 -1.82817278e+01 -8.08179213e+00 | 9.70961796e+00 -1.82817278e+01 -8.08179213e+00 5 -1.00603955e+01 1.38407165e+01 -1.57522845e+01 | -1.00603955e+01 1.38407165e+01 -1.57522845e+01 6 -1.94357215e+00 -5.78866346e+00 6.50021411e+00 | -1.94357215e+00 -5.78866346e+00 6.50021411e+00 7 2.29434969e+00 1.02296748e+01 1.73338625e+01 | 2.29434969e+00 1.02296748e+01 1.73338625e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTT (Configuration in file "config-Cu-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)) = 35.99312456445529 2^p V(r_1,...,r_N) = 35.99312456445529 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 -2.35488363e+01 -4.70506421e+00 -1.84892187e+01 | -2.35488363e+01 -4.70506421e+00 -1.84892187e+01 1 1.70571028e+01 -1.99242476e+01 -7.15004284e+00 | 1.70571028e+01 -1.99242476e+01 -7.15004284e+00 2 2.38568828e+01 1.21333431e+01 2.25043507e+01 | 2.38568828e+01 1.21333431e+01 2.25043507e+01 3 -1.73651493e+01 1.24959687e+01 3.13491087e+00 | -1.73651493e+01 1.24959687e+01 3.13491087e+00 4 -2.35488363e+01 -4.70506421e+00 -1.84892187e+01 | -2.35488363e+01 -4.70506421e+00 -1.84892187e+01 5 1.70571028e+01 -1.99242476e+01 -7.15004284e+00 | 1.70571028e+01 -1.99242476e+01 -7.15004284e+00 6 2.38568828e+01 1.21333431e+01 2.25043507e+01 | 2.38568828e+01 1.21333431e+01 2.25043507e+01 7 -1.73651493e+01 1.24959687e+01 3.13491087e+00 | -1.73651493e+01 1.24959687e+01 3.13491087e+00 8 -2.35488363e+01 -4.70506421e+00 -1.84892187e+01 | -2.35488363e+01 -4.70506421e+00 -1.84892187e+01 9 1.70571028e+01 -1.99242476e+01 -7.15004284e+00 | 1.70571028e+01 -1.99242476e+01 -7.15004284e+00 10 2.38568828e+01 1.21333431e+01 2.25043507e+01 | 2.38568828e+01 1.21333431e+01 2.25043507e+01 11 -1.73651493e+01 1.24959687e+01 3.13491087e+00 | -1.73651493e+01 1.24959687e+01 3.13491087e+00 12 -2.35488363e+01 -4.70506421e+00 -1.84892187e+01 | -2.35488363e+01 -4.70506421e+00 -1.84892187e+01 13 1.70571028e+01 -1.99242476e+01 -7.15004284e+00 | 1.70571028e+01 -1.99242476e+01 -7.15004284e+00 14 2.38568828e+01 1.21333431e+01 2.25043507e+01 | 2.38568828e+01 1.21333431e+01 2.25043507e+01 15 -1.73651493e+01 1.24959687e+01 3.13491087e+00 | -1.73651493e+01 1.24959687e+01 3.13491087e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTF (Configuration in file "config-Cu-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)) = 3.444165490105927 2^p V(r_1,...,r_N) = 3.444165490105925 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 -8.82865286e+00 -1.79327369e+01 -2.12198730e+01 | -8.82865286e+00 -1.79327369e+01 -2.12198730e+01 1 1.73831972e+01 7.16816316e+00 -6.92245990e+00 | 1.73831972e+01 7.16816316e+00 -6.92245990e+00 2 9.62919412e+00 1.17075151e+00 9.91523946e+00 | 9.62919412e+00 1.17075151e+00 9.91523946e+00 3 -1.81837385e+01 9.59382225e+00 1.82270934e+01 | -1.81837385e+01 9.59382225e+00 1.82270934e+01 4 -8.82865286e+00 -1.79327369e+01 -2.12198730e+01 | -8.82865286e+00 -1.79327369e+01 -2.12198730e+01 5 1.73831972e+01 7.16816316e+00 -6.92245990e+00 | 1.73831972e+01 7.16816316e+00 -6.92245990e+00 6 9.62919412e+00 1.17075151e+00 9.91523946e+00 | 9.62919412e+00 1.17075151e+00 9.91523946e+00 7 -1.81837385e+01 9.59382225e+00 1.82270934e+01 | -1.81837385e+01 9.59382225e+00 1.82270934e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FFT (Configuration in file "config-Cu-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)) = 5.889560333279924 2^p V(r_1,...,r_N) = 5.8895603332799285 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 -1.31132325e+01 -2.04196849e+01 -9.32142139e+00 | -1.31132325e+01 -2.04196849e+01 -9.32142139e+00 1 7.05808166e+00 8.64961023e+00 -3.17227909e+00 | 7.05808166e+00 8.64961023e+00 -3.17227909e+00 2 2.52428049e+01 -1.04413830e+01 7.09396417e+00 | 2.52428049e+01 -1.04413830e+01 7.09396417e+00 3 -1.91876540e+01 2.22114577e+01 5.39973632e+00 | -1.91876540e+01 2.22114577e+01 5.39973632e+00 4 -1.31132325e+01 -2.04196849e+01 -9.32142139e+00 | -1.31132325e+01 -2.04196849e+01 -9.32142139e+00 5 7.05808166e+00 8.64961023e+00 -3.17227909e+00 | 7.05808166e+00 8.64961023e+00 -3.17227909e+00 6 2.52428049e+01 -1.04413830e+01 7.09396417e+00 | 2.52428049e+01 -1.04413830e+01 7.09396417e+00 7 -1.91876540e+01 2.22114577e+01 5.39973632e+00 | -1.91876540e+01 2.22114577e+01 5.39973632e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Cu, PBC = TTT (Configuration in file "config-CoCu-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)) = 116.76089728453285 2^p V(r_1,...,r_N) = 116.76089728453243 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 1.37795524e+01 -1.11492185e+01 -1.38674188e+01 | 1.37795524e+01 -1.11492185e+01 -1.38674188e+01 1 -1.94611317e+01 -4.53494180e+01 3.56163432e+01 | -1.94611317e+01 -4.53494180e+01 3.56163432e+01 2 -5.06673950e+00 3.85251116e+01 -3.01797339e+01 | -5.06673950e+00 3.85251116e+01 -3.01797339e+01 3 1.07483189e+01 1.79735249e+01 8.43080955e+00 | 1.07483189e+01 1.79735249e+01 8.43080955e+00 4 1.37795524e+01 -1.11492185e+01 -1.38674188e+01 | 1.37795524e+01 -1.11492185e+01 -1.38674188e+01 5 -1.94611317e+01 -4.53494180e+01 3.56163432e+01 | -1.94611317e+01 -4.53494180e+01 3.56163432e+01 6 -5.06673950e+00 3.85251116e+01 -3.01797339e+01 | -5.06673950e+00 3.85251116e+01 -3.01797339e+01 7 1.07483189e+01 1.79735249e+01 8.43080955e+00 | 1.07483189e+01 1.79735249e+01 8.43080955e+00 8 1.37795524e+01 -1.11492185e+01 -1.38674188e+01 | 1.37795524e+01 -1.11492185e+01 -1.38674188e+01 9 -1.94611317e+01 -4.53494180e+01 3.56163432e+01 | -1.94611317e+01 -4.53494180e+01 3.56163432e+01 10 -5.06673950e+00 3.85251116e+01 -3.01797339e+01 | -5.06673950e+00 3.85251116e+01 -3.01797339e+01 11 1.07483189e+01 1.79735249e+01 8.43080955e+00 | 1.07483189e+01 1.79735249e+01 8.43080955e+00 12 1.37795524e+01 -1.11492185e+01 -1.38674188e+01 | 1.37795524e+01 -1.11492185e+01 -1.38674188e+01 13 -1.94611317e+01 -4.53494180e+01 3.56163432e+01 | -1.94611317e+01 -4.53494180e+01 3.56163432e+01 14 -5.06673950e+00 3.85251116e+01 -3.01797339e+01 | -5.06673950e+00 3.85251116e+01 -3.01797339e+01 15 1.07483189e+01 1.79735249e+01 8.43080955e+00 | 1.07483189e+01 1.79735249e+01 8.43080955e+00 16 1.37795524e+01 -1.11492185e+01 -1.38674188e+01 | 1.37795524e+01 -1.11492185e+01 -1.38674188e+01 17 -1.94611317e+01 -4.53494180e+01 3.56163432e+01 | -1.94611317e+01 -4.53494180e+01 3.56163432e+01 18 -5.06673950e+00 3.85251116e+01 -3.01797339e+01 | -5.06673950e+00 3.85251116e+01 -3.01797339e+01 19 1.07483189e+01 1.79735249e+01 8.43080955e+00 | 1.07483189e+01 1.79735249e+01 8.43080955e+00 20 1.37795524e+01 -1.11492185e+01 -1.38674188e+01 | 1.37795524e+01 -1.11492185e+01 -1.38674188e+01 21 -1.94611317e+01 -4.53494180e+01 3.56163432e+01 | -1.94611317e+01 -4.53494180e+01 3.56163432e+01 22 -5.06673950e+00 3.85251116e+01 -3.01797339e+01 | -5.06673950e+00 3.85251116e+01 -3.01797339e+01 23 1.07483189e+01 1.79735249e+01 8.43080955e+00 | 1.07483189e+01 1.79735249e+01 8.43080955e+00 24 1.37795524e+01 -1.11492185e+01 -1.38674188e+01 | 1.37795524e+01 -1.11492185e+01 -1.38674188e+01 25 -1.94611317e+01 -4.53494180e+01 3.56163432e+01 | -1.94611317e+01 -4.53494180e+01 3.56163432e+01 26 -5.06673950e+00 3.85251116e+01 -3.01797339e+01 | -5.06673950e+00 3.85251116e+01 -3.01797339e+01 27 1.07483189e+01 1.79735249e+01 8.43080955e+00 | 1.07483189e+01 1.79735249e+01 8.43080955e+00 28 1.37795524e+01 -1.11492185e+01 -1.38674188e+01 | 1.37795524e+01 -1.11492185e+01 -1.38674188e+01 29 -1.94611317e+01 -4.53494180e+01 3.56163432e+01 | -1.94611317e+01 -4.53494180e+01 3.56163432e+01 30 -5.06673950e+00 3.85251116e+01 -3.01797339e+01 | -5.06673950e+00 3.85251116e+01 -3.01797339e+01 31 1.07483189e+01 1.79735249e+01 8.43080955e+00 | 1.07483189e+01 1.79735249e+01 8.43080955e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Cu, PBC = TTF (Configuration in file "config-CoCu-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)) = 5.851479223794598 2^p V(r_1,...,r_N) = 5.851479223794619 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 1.55504526e+01 1.48545524e+01 -1.67350219e+01 | 1.55504526e+01 1.48545524e+01 -1.67350219e+01 1 -2.37944272e+01 -9.83699600e+00 -1.18265004e+01 | -2.37944272e+01 -9.83699600e+00 -1.18265004e+01 2 -6.82252876e+00 -2.11743873e+00 8.13407069e+00 | -6.82252876e+00 -2.11743873e+00 8.13407069e+00 3 1.50665034e+01 -2.90011768e+00 2.04274517e+01 | 1.50665034e+01 -2.90011768e+00 2.04274517e+01 4 1.55504526e+01 1.48545524e+01 -1.67350219e+01 | 1.55504526e+01 1.48545524e+01 -1.67350219e+01 5 -2.37944272e+01 -9.83699600e+00 -1.18265004e+01 | -2.37944272e+01 -9.83699600e+00 -1.18265004e+01 6 -6.82252876e+00 -2.11743873e+00 8.13407069e+00 | -6.82252876e+00 -2.11743873e+00 8.13407069e+00 7 1.50665034e+01 -2.90011768e+00 2.04274517e+01 | 1.50665034e+01 -2.90011768e+00 2.04274517e+01 8 1.55504526e+01 1.48545524e+01 -1.67350219e+01 | 1.55504526e+01 1.48545524e+01 -1.67350219e+01 9 -2.37944272e+01 -9.83699600e+00 -1.18265004e+01 | -2.37944272e+01 -9.83699600e+00 -1.18265004e+01 10 -6.82252876e+00 -2.11743873e+00 8.13407069e+00 | -6.82252876e+00 -2.11743873e+00 8.13407069e+00 11 1.50665034e+01 -2.90011768e+00 2.04274517e+01 | 1.50665034e+01 -2.90011768e+00 2.04274517e+01 12 1.55504526e+01 1.48545524e+01 -1.67350219e+01 | 1.55504526e+01 1.48545524e+01 -1.67350219e+01 13 -2.37944272e+01 -9.83699600e+00 -1.18265004e+01 | -2.37944272e+01 -9.83699600e+00 -1.18265004e+01 14 -6.82252876e+00 -2.11743873e+00 8.13407069e+00 | -6.82252876e+00 -2.11743873e+00 8.13407069e+00 15 1.50665034e+01 -2.90011768e+00 2.04274517e+01 | 1.50665034e+01 -2.90011768e+00 2.04274517e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Cu, PBC = TFT (Configuration in file "config-CoCu-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)) = -5.331507997333719 2^p V(r_1,...,r_N) = -5.331507997333768 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 1.03800583e+01 -9.23007273e+00 -1.15389452e+01 | 1.03800583e+01 -9.23007273e+00 -1.15389452e+01 1 1.89276941e+00 9.94726146e+00 -2.65386002e+00 | 1.89276941e+00 9.94726146e+00 -2.65386002e+00 2 -6.44298658e+00 -1.37348041e+01 1.14127396e+01 | -6.44298658e+00 -1.37348041e+01 1.14127396e+01 3 -5.82984110e+00 1.30176153e+01 2.78006559e+00 | -5.82984110e+00 1.30176153e+01 2.78006559e+00 4 1.03800583e+01 -9.23007273e+00 -1.15389452e+01 | 1.03800583e+01 -9.23007273e+00 -1.15389452e+01 5 1.89276941e+00 9.94726146e+00 -2.65386002e+00 | 1.89276941e+00 9.94726146e+00 -2.65386002e+00 6 -6.44298658e+00 -1.37348041e+01 1.14127396e+01 | -6.44298658e+00 -1.37348041e+01 1.14127396e+01 7 -5.82984110e+00 1.30176153e+01 2.78006559e+00 | -5.82984110e+00 1.30176153e+01 2.78006559e+00 8 1.03800583e+01 -9.23007273e+00 -1.15389452e+01 | 1.03800583e+01 -9.23007273e+00 -1.15389452e+01 9 1.89276941e+00 9.94726146e+00 -2.65386002e+00 | 1.89276941e+00 9.94726146e+00 -2.65386002e+00 10 -6.44298658e+00 -1.37348041e+01 1.14127396e+01 | -6.44298658e+00 -1.37348041e+01 1.14127396e+01 11 -5.82984110e+00 1.30176153e+01 2.78006559e+00 | -5.82984110e+00 1.30176153e+01 2.78006559e+00 12 1.03800583e+01 -9.23007273e+00 -1.15389452e+01 | 1.03800583e+01 -9.23007273e+00 -1.15389452e+01 13 1.89276941e+00 9.94726146e+00 -2.65386002e+00 | 1.89276941e+00 9.94726146e+00 -2.65386002e+00 14 -6.44298658e+00 -1.37348041e+01 1.14127396e+01 | -6.44298658e+00 -1.37348041e+01 1.14127396e+01 15 -5.82984110e+00 1.30176153e+01 2.78006559e+00 | -5.82984110e+00 1.30176153e+01 2.78006559e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Cu, PBC = TFF (Configuration in file "config-CoCu-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)) = 14.571386081712204 2^p V(r_1,...,r_N) = 14.5713860817122 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 -8.25487380e+00 -1.40984511e+01 -2.89804081e+01 | -8.25487380e+00 -1.40984511e+01 -2.89804081e+01 1 1.30264355e-01 1.54392318e+01 -1.20732130e+01 | 1.30264355e-01 1.54392318e+01 -1.20732130e+01 2 3.51182664e+00 -2.57251599e+01 2.06681024e+01 | 3.51182664e+00 -2.57251599e+01 2.06681024e+01 3 4.61278281e+00 2.43843792e+01 2.03855187e+01 | 4.61278281e+00 2.43843792e+01 2.03855187e+01 4 -8.25487380e+00 -1.40984511e+01 -2.89804081e+01 | -8.25487380e+00 -1.40984511e+01 -2.89804081e+01 5 1.30264355e-01 1.54392318e+01 -1.20732130e+01 | 1.30264355e-01 1.54392318e+01 -1.20732130e+01 6 3.51182664e+00 -2.57251599e+01 2.06681024e+01 | 3.51182664e+00 -2.57251599e+01 2.06681024e+01 7 4.61278281e+00 2.43843792e+01 2.03855187e+01 | 4.61278281e+00 2.43843792e+01 2.03855187e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Cu, PBC = FTT (Configuration in file "config-CoCu-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)) = 59.513100038471315 2^p V(r_1,...,r_N) = 59.51310003847133 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 -4.28799268e+01 -2.55021379e+01 -9.38471702e+00 | -4.28799268e+01 -2.55021379e+01 -9.38471702e+00 1 3.05206377e+01 2.62613037e+01 -1.09919784e+01 | 3.05206377e+01 2.62613037e+01 -1.09919784e+01 2 3.83482812e+01 -1.94637545e+01 1.63759382e+01 | 3.83482812e+01 -1.94637545e+01 1.63759382e+01 3 -2.59889921e+01 1.87045887e+01 4.00075722e+00 | -2.59889921e+01 1.87045887e+01 4.00075722e+00 4 -4.28799268e+01 -2.55021379e+01 -9.38471702e+00 | -4.28799268e+01 -2.55021379e+01 -9.38471702e+00 5 3.05206377e+01 2.62613037e+01 -1.09919784e+01 | 3.05206377e+01 2.62613037e+01 -1.09919784e+01 6 3.83482812e+01 -1.94637545e+01 1.63759382e+01 | 3.83482812e+01 -1.94637545e+01 1.63759382e+01 7 -2.59889921e+01 1.87045887e+01 4.00075722e+00 | -2.59889921e+01 1.87045887e+01 4.00075722e+00 8 -4.28799268e+01 -2.55021379e+01 -9.38471702e+00 | -4.28799268e+01 -2.55021379e+01 -9.38471702e+00 9 3.05206377e+01 2.62613037e+01 -1.09919784e+01 | 3.05206377e+01 2.62613037e+01 -1.09919784e+01 10 3.83482812e+01 -1.94637545e+01 1.63759382e+01 | 3.83482812e+01 -1.94637545e+01 1.63759382e+01 11 -2.59889921e+01 1.87045887e+01 4.00075722e+00 | -2.59889921e+01 1.87045887e+01 4.00075722e+00 12 -4.28799268e+01 -2.55021379e+01 -9.38471702e+00 | -4.28799268e+01 -2.55021379e+01 -9.38471702e+00 13 3.05206377e+01 2.62613037e+01 -1.09919784e+01 | 3.05206377e+01 2.62613037e+01 -1.09919784e+01 14 3.83482812e+01 -1.94637545e+01 1.63759382e+01 | 3.83482812e+01 -1.94637545e+01 1.63759382e+01 15 -2.59889921e+01 1.87045887e+01 4.00075722e+00 | -2.59889921e+01 1.87045887e+01 4.00075722e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Cu, PBC = FTF (Configuration in file "config-CoCu-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)) = 3.9300005775845004 2^p V(r_1,...,r_N) = 3.9300005775844946 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 -1.05491540e+01 -9.16101526e+00 -1.19390489e+01 | -1.05491540e+01 -9.16101526e+00 -1.19390489e+01 1 1.24236812e+01 4.50551240e+00 -1.21487339e+01 | 1.24236812e+01 4.50551240e+00 -1.21487339e+01 2 2.06451308e+01 -1.73755819e+01 1.51786622e+01 | 2.06451308e+01 -1.73755819e+01 1.51786622e+01 3 -2.25196581e+01 2.20310847e+01 8.90912064e+00 | -2.25196581e+01 2.20310847e+01 8.90912064e+00 4 -1.05491540e+01 -9.16101526e+00 -1.19390489e+01 | -1.05491540e+01 -9.16101526e+00 -1.19390489e+01 5 1.24236812e+01 4.50551240e+00 -1.21487339e+01 | 1.24236812e+01 4.50551240e+00 -1.21487339e+01 6 2.06451308e+01 -1.73755819e+01 1.51786622e+01 | 2.06451308e+01 -1.73755819e+01 1.51786622e+01 7 -2.25196581e+01 2.20310847e+01 8.90912064e+00 | -2.25196581e+01 2.20310847e+01 8.90912064e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Cu, PBC = FFT (Configuration in file "config-CoCu-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)) = 1.6685838917354532 2^p V(r_1,...,r_N) = 1.6685838917354543 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 -1.65238111e+01 -1.66117311e+01 2.60222495e+00 | -1.65238111e+01 -1.66117311e+01 2.60222495e+00 1 8.89142225e+00 1.12993928e+01 -3.30505167e+00 | 8.89142225e+00 1.12993928e+01 -3.30505167e+00 2 2.25369331e+01 -1.25499484e+01 -2.64340720e+00 | 2.25369331e+01 -1.25499484e+01 -2.64340720e+00 3 -1.49045443e+01 1.78622868e+01 3.34623392e+00 | -1.49045443e+01 1.78622868e+01 3.34623392e+00 4 -1.65238111e+01 -1.66117311e+01 2.60222495e+00 | -1.65238111e+01 -1.66117311e+01 2.60222495e+00 5 8.89142225e+00 1.12993928e+01 -3.30505167e+00 | 8.89142225e+00 1.12993928e+01 -3.30505167e+00 6 2.25369331e+01 -1.25499484e+01 -2.64340720e+00 | 2.25369331e+01 -1.25499484e+01 -2.64340720e+00 7 -1.49045443e+01 1.78622868e+01 3.34623392e+00 | -1.49045443e+01 1.78622868e+01 3.34623392e+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 (2021-02-16 16:06:47) ===