!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_694335101831_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)) = -5.7720112671109485 2^p V(r_1,...,r_N) = -5.7720112671109325 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 5.51758984e+00 -1.55446382e+01 -5.04925139e+00 | 5.51758984e+00 -1.55446382e+01 -5.04925139e+00 1 -1.22993337e+01 1.13555798e+01 1.83507868e+00 | -1.22993337e+01 1.13555798e+01 1.83507868e+00 2 2.88384121e+00 -8.59971592e+00 -3.31127071e+00 | 2.88384121e+00 -8.59971592e+00 -3.31127071e+00 3 3.89790265e+00 1.27887743e+01 6.52544342e+00 | 3.89790265e+00 1.27887743e+01 6.52544342e+00 4 5.51758984e+00 -1.55446382e+01 -5.04925139e+00 | 5.51758984e+00 -1.55446382e+01 -5.04925139e+00 5 -1.22993337e+01 1.13555798e+01 1.83507868e+00 | -1.22993337e+01 1.13555798e+01 1.83507868e+00 6 2.88384121e+00 -8.59971592e+00 -3.31127071e+00 | 2.88384121e+00 -8.59971592e+00 -3.31127071e+00 7 3.89790265e+00 1.27887743e+01 6.52544342e+00 | 3.89790265e+00 1.27887743e+01 6.52544342e+00 8 5.51758984e+00 -1.55446382e+01 -5.04925139e+00 | 5.51758984e+00 -1.55446382e+01 -5.04925139e+00 9 -1.22993337e+01 1.13555798e+01 1.83507868e+00 | -1.22993337e+01 1.13555798e+01 1.83507868e+00 10 2.88384121e+00 -8.59971592e+00 -3.31127071e+00 | 2.88384121e+00 -8.59971592e+00 -3.31127071e+00 11 3.89790265e+00 1.27887743e+01 6.52544342e+00 | 3.89790265e+00 1.27887743e+01 6.52544342e+00 12 5.51758984e+00 -1.55446382e+01 -5.04925139e+00 | 5.51758984e+00 -1.55446382e+01 -5.04925139e+00 13 -1.22993337e+01 1.13555798e+01 1.83507868e+00 | -1.22993337e+01 1.13555798e+01 1.83507868e+00 14 2.88384121e+00 -8.59971592e+00 -3.31127071e+00 | 2.88384121e+00 -8.59971592e+00 -3.31127071e+00 15 3.89790265e+00 1.27887743e+01 6.52544342e+00 | 3.89790265e+00 1.27887743e+01 6.52544342e+00 16 5.51758984e+00 -1.55446382e+01 -5.04925139e+00 | 5.51758984e+00 -1.55446382e+01 -5.04925139e+00 17 -1.22993337e+01 1.13555798e+01 1.83507868e+00 | -1.22993337e+01 1.13555798e+01 1.83507868e+00 18 2.88384121e+00 -8.59971592e+00 -3.31127071e+00 | 2.88384121e+00 -8.59971592e+00 -3.31127071e+00 19 3.89790265e+00 1.27887743e+01 6.52544342e+00 | 3.89790265e+00 1.27887743e+01 6.52544342e+00 20 5.51758984e+00 -1.55446382e+01 -5.04925139e+00 | 5.51758984e+00 -1.55446382e+01 -5.04925139e+00 21 -1.22993337e+01 1.13555798e+01 1.83507868e+00 | -1.22993337e+01 1.13555798e+01 1.83507868e+00 22 2.88384121e+00 -8.59971592e+00 -3.31127071e+00 | 2.88384121e+00 -8.59971592e+00 -3.31127071e+00 23 3.89790265e+00 1.27887743e+01 6.52544342e+00 | 3.89790265e+00 1.27887743e+01 6.52544342e+00 24 5.51758984e+00 -1.55446382e+01 -5.04925139e+00 | 5.51758984e+00 -1.55446382e+01 -5.04925139e+00 25 -1.22993337e+01 1.13555798e+01 1.83507868e+00 | -1.22993337e+01 1.13555798e+01 1.83507868e+00 26 2.88384121e+00 -8.59971592e+00 -3.31127071e+00 | 2.88384121e+00 -8.59971592e+00 -3.31127071e+00 27 3.89790265e+00 1.27887743e+01 6.52544342e+00 | 3.89790265e+00 1.27887743e+01 6.52544342e+00 28 5.51758984e+00 -1.55446382e+01 -5.04925139e+00 | 5.51758984e+00 -1.55446382e+01 -5.04925139e+00 29 -1.22993337e+01 1.13555798e+01 1.83507868e+00 | -1.22993337e+01 1.13555798e+01 1.83507868e+00 30 2.88384121e+00 -8.59971592e+00 -3.31127071e+00 | 2.88384121e+00 -8.59971592e+00 -3.31127071e+00 31 3.89790265e+00 1.27887743e+01 6.52544342e+00 | 3.89790265e+00 1.27887743e+01 6.52544342e+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)) = -10.733131632727025 2^p V(r_1,...,r_N) = -10.733131632726993 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 1.55725170e+01 -1.20040006e+01 | 1.05204894e+01 1.55725170e+01 -1.20040006e+01 1 -1.40166406e+01 -7.56492867e+00 -1.16118425e+01 | -1.40166406e+01 -7.56492867e+00 -1.16118425e+01 2 -7.04563754e+00 -5.37358971e+00 7.58037578e+00 | -7.04563754e+00 -5.37358971e+00 7.58037578e+00 3 1.05417888e+01 -2.63399859e+00 1.60354672e+01 | 1.05417888e+01 -2.63399859e+00 1.60354672e+01 4 1.05204894e+01 1.55725170e+01 -1.20040006e+01 | 1.05204894e+01 1.55725170e+01 -1.20040006e+01 5 -1.40166406e+01 -7.56492867e+00 -1.16118425e+01 | -1.40166406e+01 -7.56492867e+00 -1.16118425e+01 6 -7.04563754e+00 -5.37358971e+00 7.58037578e+00 | -7.04563754e+00 -5.37358971e+00 7.58037578e+00 7 1.05417888e+01 -2.63399859e+00 1.60354672e+01 | 1.05417888e+01 -2.63399859e+00 1.60354672e+01 8 1.05204894e+01 1.55725170e+01 -1.20040006e+01 | 1.05204894e+01 1.55725170e+01 -1.20040006e+01 9 -1.40166406e+01 -7.56492867e+00 -1.16118425e+01 | -1.40166406e+01 -7.56492867e+00 -1.16118425e+01 10 -7.04563754e+00 -5.37358971e+00 7.58037578e+00 | -7.04563754e+00 -5.37358971e+00 7.58037578e+00 11 1.05417888e+01 -2.63399859e+00 1.60354672e+01 | 1.05417888e+01 -2.63399859e+00 1.60354672e+01 12 1.05204894e+01 1.55725170e+01 -1.20040006e+01 | 1.05204894e+01 1.55725170e+01 -1.20040006e+01 13 -1.40166406e+01 -7.56492867e+00 -1.16118425e+01 | -1.40166406e+01 -7.56492867e+00 -1.16118425e+01 14 -7.04563754e+00 -5.37358971e+00 7.58037578e+00 | -7.04563754e+00 -5.37358971e+00 7.58037578e+00 15 1.05417888e+01 -2.63399859e+00 1.60354672e+01 | 1.05417888e+01 -2.63399859e+00 1.60354672e+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)) = -15.896416912042001 2^p V(r_1,...,r_N) = -15.896416912041998 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 6.16953618e+00 -1.12556983e+01 -7.00522188e+00 | 6.16953618e+00 -1.12556983e+01 -7.00522188e+00 1 -9.75038952e+00 9.00999734e+00 -1.52272608e+00 | -9.75038952e+00 9.00999734e+00 -1.52272608e+00 2 -9.04544468e+00 -1.19706491e+01 3.69023317e+00 | -9.04544468e+00 -1.19706491e+01 3.69023317e+00 3 1.26262980e+01 1.42163500e+01 4.83771479e+00 | 1.26262980e+01 1.42163500e+01 4.83771479e+00 4 6.16953618e+00 -1.12556983e+01 -7.00522188e+00 | 6.16953618e+00 -1.12556983e+01 -7.00522188e+00 5 -9.75038952e+00 9.00999734e+00 -1.52272608e+00 | -9.75038952e+00 9.00999734e+00 -1.52272608e+00 6 -9.04544468e+00 -1.19706491e+01 3.69023317e+00 | -9.04544468e+00 -1.19706491e+01 3.69023317e+00 7 1.26262980e+01 1.42163500e+01 4.83771479e+00 | 1.26262980e+01 1.42163500e+01 4.83771479e+00 8 6.16953618e+00 -1.12556983e+01 -7.00522188e+00 | 6.16953618e+00 -1.12556983e+01 -7.00522188e+00 9 -9.75038952e+00 9.00999734e+00 -1.52272608e+00 | -9.75038952e+00 9.00999734e+00 -1.52272608e+00 10 -9.04544468e+00 -1.19706491e+01 3.69023317e+00 | -9.04544468e+00 -1.19706491e+01 3.69023317e+00 11 1.26262980e+01 1.42163500e+01 4.83771479e+00 | 1.26262980e+01 1.42163500e+01 4.83771479e+00 12 6.16953618e+00 -1.12556983e+01 -7.00522188e+00 | 6.16953618e+00 -1.12556983e+01 -7.00522188e+00 13 -9.75038952e+00 9.00999734e+00 -1.52272608e+00 | -9.75038952e+00 9.00999734e+00 -1.52272608e+00 14 -9.04544468e+00 -1.19706491e+01 3.69023317e+00 | -9.04544468e+00 -1.19706491e+01 3.69023317e+00 15 1.26262980e+01 1.42163500e+01 4.83771479e+00 | 1.26262980e+01 1.42163500e+01 4.83771479e+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)) = -12.219020442339701 2^p V(r_1,...,r_N) = -12.2190204423397 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 6.48068797e+00 -9.90548669e+00 -7.14121317e+00 | 6.48068797e+00 -9.90548669e+00 -7.14121317e+00 1 -7.75454164e+00 8.10545753e+00 -6.58013008e+00 | -7.75454164e+00 8.10545753e+00 -6.58013008e+00 2 -6.37009892e+00 -7.89919721e+00 6.41480256e+00 | -6.37009892e+00 -7.89919721e+00 6.41480256e+00 3 7.64395259e+00 9.69922637e+00 7.30654068e+00 | 7.64395259e+00 9.69922637e+00 7.30654068e+00 4 6.48068797e+00 -9.90548669e+00 -7.14121317e+00 | 6.48068797e+00 -9.90548669e+00 -7.14121317e+00 5 -7.75454164e+00 8.10545753e+00 -6.58013008e+00 | -7.75454164e+00 8.10545753e+00 -6.58013008e+00 6 -6.37009892e+00 -7.89919721e+00 6.41480256e+00 | -6.37009892e+00 -7.89919721e+00 6.41480256e+00 7 7.64395259e+00 9.69922637e+00 7.30654068e+00 | 7.64395259e+00 9.69922637e+00 7.30654068e+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)) = -15.567892282015256 2^p V(r_1,...,r_N) = -15.567892282015274 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 -8.53213315e+00 -2.39666357e-01 -3.02643541e+00 | -8.53213315e+00 -2.39666357e-01 -3.02643541e+00 1 9.05223822e+00 -9.41296355e+00 6.38081287e+00 | 9.05223822e+00 -9.41296355e+00 6.38081287e+00 2 8.98026447e+00 1.12115143e+01 -9.78881195e+00 | 8.98026447e+00 1.12115143e+01 -9.78881195e+00 3 -9.50036955e+00 -1.55888439e+00 6.43443449e+00 | -9.50036955e+00 -1.55888439e+00 6.43443449e+00 4 -8.53213315e+00 -2.39666357e-01 -3.02643541e+00 | -8.53213315e+00 -2.39666357e-01 -3.02643541e+00 5 9.05223822e+00 -9.41296355e+00 6.38081287e+00 | 9.05223822e+00 -9.41296355e+00 6.38081287e+00 6 8.98026447e+00 1.12115143e+01 -9.78881195e+00 | 8.98026447e+00 1.12115143e+01 -9.78881195e+00 7 -9.50036955e+00 -1.55888439e+00 6.43443449e+00 | -9.50036955e+00 -1.55888439e+00 6.43443449e+00 8 -8.53213315e+00 -2.39666357e-01 -3.02643541e+00 | -8.53213315e+00 -2.39666357e-01 -3.02643541e+00 9 9.05223822e+00 -9.41296355e+00 6.38081287e+00 | 9.05223822e+00 -9.41296355e+00 6.38081287e+00 10 8.98026447e+00 1.12115143e+01 -9.78881195e+00 | 8.98026447e+00 1.12115143e+01 -9.78881195e+00 11 -9.50036955e+00 -1.55888439e+00 6.43443449e+00 | -9.50036955e+00 -1.55888439e+00 6.43443449e+00 12 -8.53213315e+00 -2.39666357e-01 -3.02643541e+00 | -8.53213315e+00 -2.39666357e-01 -3.02643541e+00 13 9.05223822e+00 -9.41296355e+00 6.38081287e+00 | 9.05223822e+00 -9.41296355e+00 6.38081287e+00 14 8.98026447e+00 1.12115143e+01 -9.78881195e+00 | 8.98026447e+00 1.12115143e+01 -9.78881195e+00 15 -9.50036955e+00 -1.55888439e+00 6.43443449e+00 | -9.50036955e+00 -1.55888439e+00 6.43443449e+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)) = -9.37238928057613 2^p V(r_1,...,r_N) = -9.372389280576133 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 -1.32827061e+01 -1.38547526e+00 -1.08342919e+01 | -1.32827061e+01 -1.38547526e+00 -1.08342919e+01 1 7.63414735e+00 3.72582500e+00 -8.80369004e+00 | 7.63414735e+00 3.72582500e+00 -8.80369004e+00 2 1.40190232e+01 1.07669189e+00 1.25812865e+01 | 1.40190232e+01 1.07669189e+00 1.25812865e+01 3 -8.37046441e+00 -3.41704162e+00 7.05669550e+00 | -8.37046441e+00 -3.41704162e+00 7.05669550e+00 4 -1.32827061e+01 -1.38547526e+00 -1.08342919e+01 | -1.32827061e+01 -1.38547526e+00 -1.08342919e+01 5 7.63414735e+00 3.72582500e+00 -8.80369004e+00 | 7.63414735e+00 3.72582500e+00 -8.80369004e+00 6 1.40190232e+01 1.07669189e+00 1.25812865e+01 | 1.40190232e+01 1.07669189e+00 1.25812865e+01 7 -8.37046441e+00 -3.41704162e+00 7.05669550e+00 | -8.37046441e+00 -3.41704162e+00 7.05669550e+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)) = 1.8625677231068207 2^p V(r_1,...,r_N) = 1.862567723106827 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 -1.43638843e+01 -1.08096353e+01 8.68868043e+00 | -1.43638843e+01 -1.08096353e+01 8.68868043e+00 1 1.25108022e+01 1.09574271e+01 -8.27306027e+00 | 1.25108022e+01 1.09574271e+01 -8.27306027e+00 2 2.03308502e+01 -1.43382591e+01 -2.92902768e+00 | 2.03308502e+01 -1.43382591e+01 -2.92902768e+00 3 -1.84777682e+01 1.41904673e+01 2.51340753e+00 | -1.84777682e+01 1.41904673e+01 2.51340753e+00 4 -1.43638843e+01 -1.08096353e+01 8.68868043e+00 | -1.43638843e+01 -1.08096353e+01 8.68868043e+00 5 1.25108022e+01 1.09574271e+01 -8.27306027e+00 | 1.25108022e+01 1.09574271e+01 -8.27306027e+00 6 2.03308502e+01 -1.43382591e+01 -2.92902768e+00 | 2.03308502e+01 -1.43382591e+01 -2.92902768e+00 7 -1.84777682e+01 1.41904673e+01 2.51340753e+00 | -1.84777682e+01 1.41904673e+01 2.51340753e+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)) = 27.084029266492493 2^p V(r_1,...,r_N) = 27.084029266492458 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 -2.70361353e+00 -1.56789512e+01 -1.82193748e+01 | -2.70361353e+00 -1.56789512e+01 -1.82193748e+01 1 4.46599402e+00 6.13739078e+00 -1.03121010e+01 | 4.46599402e+00 6.13739078e+00 -1.03121010e+01 2 3.90443658e+00 -5.53584410e+00 9.83054862e+00 | 3.90443658e+00 -5.53584410e+00 9.83054862e+00 3 -5.66681708e+00 1.50774045e+01 1.87009271e+01 | -5.66681708e+00 1.50774045e+01 1.87009271e+01 4 -2.70361353e+00 -1.56789512e+01 -1.82193748e+01 | -2.70361353e+00 -1.56789512e+01 -1.82193748e+01 5 4.46599402e+00 6.13739078e+00 -1.03121010e+01 | 4.46599402e+00 6.13739078e+00 -1.03121010e+01 6 3.90443658e+00 -5.53584410e+00 9.83054862e+00 | 3.90443658e+00 -5.53584410e+00 9.83054862e+00 7 -5.66681708e+00 1.50774045e+01 1.87009271e+01 | -5.66681708e+00 1.50774045e+01 1.87009271e+01 8 -2.70361353e+00 -1.56789512e+01 -1.82193748e+01 | -2.70361353e+00 -1.56789512e+01 -1.82193748e+01 9 4.46599402e+00 6.13739078e+00 -1.03121010e+01 | 4.46599402e+00 6.13739078e+00 -1.03121010e+01 10 3.90443658e+00 -5.53584410e+00 9.83054862e+00 | 3.90443658e+00 -5.53584410e+00 9.83054862e+00 11 -5.66681708e+00 1.50774045e+01 1.87009271e+01 | -5.66681708e+00 1.50774045e+01 1.87009271e+01 12 -2.70361353e+00 -1.56789512e+01 -1.82193748e+01 | -2.70361353e+00 -1.56789512e+01 -1.82193748e+01 13 4.46599402e+00 6.13739078e+00 -1.03121010e+01 | 4.46599402e+00 6.13739078e+00 -1.03121010e+01 14 3.90443658e+00 -5.53584410e+00 9.83054862e+00 | 3.90443658e+00 -5.53584410e+00 9.83054862e+00 15 -5.66681708e+00 1.50774045e+01 1.87009271e+01 | -5.66681708e+00 1.50774045e+01 1.87009271e+01 16 -2.70361353e+00 -1.56789512e+01 -1.82193748e+01 | -2.70361353e+00 -1.56789512e+01 -1.82193748e+01 17 4.46599402e+00 6.13739078e+00 -1.03121010e+01 | 4.46599402e+00 6.13739078e+00 -1.03121010e+01 18 3.90443658e+00 -5.53584410e+00 9.83054862e+00 | 3.90443658e+00 -5.53584410e+00 9.83054862e+00 19 -5.66681708e+00 1.50774045e+01 1.87009271e+01 | -5.66681708e+00 1.50774045e+01 1.87009271e+01 20 -2.70361353e+00 -1.56789512e+01 -1.82193748e+01 | -2.70361353e+00 -1.56789512e+01 -1.82193748e+01 21 4.46599402e+00 6.13739078e+00 -1.03121010e+01 | 4.46599402e+00 6.13739078e+00 -1.03121010e+01 22 3.90443658e+00 -5.53584410e+00 9.83054862e+00 | 3.90443658e+00 -5.53584410e+00 9.83054862e+00 23 -5.66681708e+00 1.50774045e+01 1.87009271e+01 | -5.66681708e+00 1.50774045e+01 1.87009271e+01 24 -2.70361353e+00 -1.56789512e+01 -1.82193748e+01 | -2.70361353e+00 -1.56789512e+01 -1.82193748e+01 25 4.46599402e+00 6.13739078e+00 -1.03121010e+01 | 4.46599402e+00 6.13739078e+00 -1.03121010e+01 26 3.90443658e+00 -5.53584410e+00 9.83054862e+00 | 3.90443658e+00 -5.53584410e+00 9.83054862e+00 27 -5.66681708e+00 1.50774045e+01 1.87009271e+01 | -5.66681708e+00 1.50774045e+01 1.87009271e+01 28 -2.70361353e+00 -1.56789512e+01 -1.82193748e+01 | -2.70361353e+00 -1.56789512e+01 -1.82193748e+01 29 4.46599402e+00 6.13739078e+00 -1.03121010e+01 | 4.46599402e+00 6.13739078e+00 -1.03121010e+01 30 3.90443658e+00 -5.53584410e+00 9.83054862e+00 | 3.90443658e+00 -5.53584410e+00 9.83054862e+00 31 -5.66681708e+00 1.50774045e+01 1.87009271e+01 | -5.66681708e+00 1.50774045e+01 1.87009271e+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)) = 12.980729001481798 2^p V(r_1,...,r_N) = 12.980729001481842 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 -2.97593957e+00 -1.13032693e+01 -1.64213471e+01 | -2.97593957e+00 -1.13032693e+01 -1.64213471e+01 1 -3.95178795e-01 1.07747648e+01 -1.19629969e+01 | -3.95178795e-01 1.07747648e+01 -1.19629969e+01 2 2.23061592e+01 -1.21204162e+01 1.37500876e+01 | 2.23061592e+01 -1.21204162e+01 1.37500876e+01 3 -1.89350408e+01 1.26489208e+01 1.46342565e+01 | -1.89350408e+01 1.26489208e+01 1.46342565e+01 4 -2.97593957e+00 -1.13032693e+01 -1.64213471e+01 | -2.97593957e+00 -1.13032693e+01 -1.64213471e+01 5 -3.95178795e-01 1.07747648e+01 -1.19629969e+01 | -3.95178795e-01 1.07747648e+01 -1.19629969e+01 6 2.23061592e+01 -1.21204162e+01 1.37500876e+01 | 2.23061592e+01 -1.21204162e+01 1.37500876e+01 7 -1.89350408e+01 1.26489208e+01 1.46342565e+01 | -1.89350408e+01 1.26489208e+01 1.46342565e+01 8 -2.97593957e+00 -1.13032693e+01 -1.64213471e+01 | -2.97593957e+00 -1.13032693e+01 -1.64213471e+01 9 -3.95178795e-01 1.07747648e+01 -1.19629969e+01 | -3.95178795e-01 1.07747648e+01 -1.19629969e+01 10 2.23061592e+01 -1.21204162e+01 1.37500876e+01 | 2.23061592e+01 -1.21204162e+01 1.37500876e+01 11 -1.89350408e+01 1.26489208e+01 1.46342565e+01 | -1.89350408e+01 1.26489208e+01 1.46342565e+01 12 -2.97593957e+00 -1.13032693e+01 -1.64213471e+01 | -2.97593957e+00 -1.13032693e+01 -1.64213471e+01 13 -3.95178795e-01 1.07747648e+01 -1.19629969e+01 | -3.95178795e-01 1.07747648e+01 -1.19629969e+01 14 2.23061592e+01 -1.21204162e+01 1.37500876e+01 | 2.23061592e+01 -1.21204162e+01 1.37500876e+01 15 -1.89350408e+01 1.26489208e+01 1.46342565e+01 | -1.89350408e+01 1.26489208e+01 1.46342565e+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)) = 96.69315987223038 2^p V(r_1,...,r_N) = 96.6931598722303 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 3.35589083e+01 -3.69923782e+01 -5.52464024e+01 | 3.35589083e+01 -3.69923782e+01 -5.52464024e+01 1 -1.30024881e+01 1.49001276e+01 -9.56037433e+00 | -1.30024881e+01 1.49001276e+01 -9.56037433e+00 2 -5.21984206e+01 -3.54806760e+01 3.21834377e+01 | -5.21984206e+01 -3.54806760e+01 3.21834377e+01 3 3.16420004e+01 5.75729266e+01 3.26233390e+01 | 3.16420004e+01 5.75729266e+01 3.26233390e+01 4 3.35589083e+01 -3.69923782e+01 -5.52464024e+01 | 3.35589083e+01 -3.69923782e+01 -5.52464024e+01 5 -1.30024881e+01 1.49001276e+01 -9.56037433e+00 | -1.30024881e+01 1.49001276e+01 -9.56037433e+00 6 -5.21984206e+01 -3.54806760e+01 3.21834377e+01 | -5.21984206e+01 -3.54806760e+01 3.21834377e+01 7 3.16420004e+01 5.75729266e+01 3.26233390e+01 | 3.16420004e+01 5.75729266e+01 3.26233390e+01 8 3.35589083e+01 -3.69923782e+01 -5.52464024e+01 | 3.35589083e+01 -3.69923782e+01 -5.52464024e+01 9 -1.30024881e+01 1.49001276e+01 -9.56037433e+00 | -1.30024881e+01 1.49001276e+01 -9.56037433e+00 10 -5.21984206e+01 -3.54806760e+01 3.21834377e+01 | -5.21984206e+01 -3.54806760e+01 3.21834377e+01 11 3.16420004e+01 5.75729266e+01 3.26233390e+01 | 3.16420004e+01 5.75729266e+01 3.26233390e+01 12 3.35589083e+01 -3.69923782e+01 -5.52464024e+01 | 3.35589083e+01 -3.69923782e+01 -5.52464024e+01 13 -1.30024881e+01 1.49001276e+01 -9.56037433e+00 | -1.30024881e+01 1.49001276e+01 -9.56037433e+00 14 -5.21984206e+01 -3.54806760e+01 3.21834377e+01 | -5.21984206e+01 -3.54806760e+01 3.21834377e+01 15 3.16420004e+01 5.75729266e+01 3.26233390e+01 | 3.16420004e+01 5.75729266e+01 3.26233390e+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)) = -0.336851488976392 2^p V(r_1,...,r_N) = -0.3368514889763956 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 9.70961754e+00 -1.82817274e+01 -8.08179226e+00 | 9.70961754e+00 -1.82817274e+01 -8.08179226e+00 1 -1.00603953e+01 1.38407161e+01 -1.57522844e+01 | -1.00603953e+01 1.38407161e+01 -1.57522844e+01 2 -1.94357217e+00 -5.78866365e+00 6.50021436e+00 | -1.94357217e+00 -5.78866365e+00 6.50021436e+00 3 2.29434993e+00 1.02296749e+01 1.73338623e+01 | 2.29434993e+00 1.02296749e+01 1.73338623e+01 4 9.70961754e+00 -1.82817274e+01 -8.08179226e+00 | 9.70961754e+00 -1.82817274e+01 -8.08179226e+00 5 -1.00603953e+01 1.38407161e+01 -1.57522844e+01 | -1.00603953e+01 1.38407161e+01 -1.57522844e+01 6 -1.94357217e+00 -5.78866365e+00 6.50021436e+00 | -1.94357217e+00 -5.78866365e+00 6.50021436e+00 7 2.29434993e+00 1.02296749e+01 1.73338623e+01 | 2.29434993e+00 1.02296749e+01 1.73338623e+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)) = 35.99312454892973 2^p V(r_1,...,r_N) = 35.99312454892972 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 -2.35488368e+01 -4.70506385e+00 -1.84892188e+01 | -2.35488368e+01 -4.70506385e+00 -1.84892188e+01 1 1.70571027e+01 -1.99242478e+01 -7.15004310e+00 | 1.70571027e+01 -1.99242478e+01 -7.15004310e+00 2 2.38568832e+01 1.21333426e+01 2.25043511e+01 | 2.38568832e+01 1.21333426e+01 2.25043511e+01 3 -1.73651490e+01 1.24959690e+01 3.13491081e+00 | -1.73651490e+01 1.24959690e+01 3.13491081e+00 4 -2.35488368e+01 -4.70506385e+00 -1.84892188e+01 | -2.35488368e+01 -4.70506385e+00 -1.84892188e+01 5 1.70571027e+01 -1.99242478e+01 -7.15004310e+00 | 1.70571027e+01 -1.99242478e+01 -7.15004310e+00 6 2.38568832e+01 1.21333426e+01 2.25043511e+01 | 2.38568832e+01 1.21333426e+01 2.25043511e+01 7 -1.73651490e+01 1.24959690e+01 3.13491081e+00 | -1.73651490e+01 1.24959690e+01 3.13491081e+00 8 -2.35488368e+01 -4.70506385e+00 -1.84892188e+01 | -2.35488368e+01 -4.70506385e+00 -1.84892188e+01 9 1.70571027e+01 -1.99242478e+01 -7.15004310e+00 | 1.70571027e+01 -1.99242478e+01 -7.15004310e+00 10 2.38568832e+01 1.21333426e+01 2.25043511e+01 | 2.38568832e+01 1.21333426e+01 2.25043511e+01 11 -1.73651490e+01 1.24959690e+01 3.13491081e+00 | -1.73651490e+01 1.24959690e+01 3.13491081e+00 12 -2.35488368e+01 -4.70506385e+00 -1.84892188e+01 | -2.35488368e+01 -4.70506385e+00 -1.84892188e+01 13 1.70571027e+01 -1.99242478e+01 -7.15004310e+00 | 1.70571027e+01 -1.99242478e+01 -7.15004310e+00 14 2.38568832e+01 1.21333426e+01 2.25043511e+01 | 2.38568832e+01 1.21333426e+01 2.25043511e+01 15 -1.73651490e+01 1.24959690e+01 3.13491081e+00 | -1.73651490e+01 1.24959690e+01 3.13491081e+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)) = 3.44416548822589 2^p V(r_1,...,r_N) = 3.444165488225886 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 -8.82865254e+00 -1.79327364e+01 -2.12198721e+01 | -8.82865254e+00 -1.79327364e+01 -2.12198721e+01 1 1.73831969e+01 7.16816310e+00 -6.92245988e+00 | 1.73831969e+01 7.16816310e+00 -6.92245988e+00 2 9.62919391e+00 1.17075179e+00 9.91523920e+00 | 9.62919391e+00 1.17075179e+00 9.91523920e+00 3 -1.81837383e+01 9.59382149e+00 1.82270928e+01 | -1.81837383e+01 9.59382149e+00 1.82270928e+01 4 -8.82865254e+00 -1.79327364e+01 -2.12198721e+01 | -8.82865254e+00 -1.79327364e+01 -2.12198721e+01 5 1.73831969e+01 7.16816310e+00 -6.92245988e+00 | 1.73831969e+01 7.16816310e+00 -6.92245988e+00 6 9.62919391e+00 1.17075179e+00 9.91523920e+00 | 9.62919391e+00 1.17075179e+00 9.91523920e+00 7 -1.81837383e+01 9.59382149e+00 1.82270928e+01 | -1.81837383e+01 9.59382149e+00 1.82270928e+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)) = 5.889560331698422 2^p V(r_1,...,r_N) = 5.889560331698421 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 -1.31132327e+01 -2.04196855e+01 -9.32142167e+00 | -1.31132327e+01 -2.04196855e+01 -9.32142167e+00 1 7.05808181e+00 8.64961067e+00 -3.17227938e+00 | 7.05808181e+00 8.64961067e+00 -3.17227938e+00 2 2.52428049e+01 -1.04413832e+01 7.09396469e+00 | 2.52428049e+01 -1.04413832e+01 7.09396469e+00 3 -1.91876539e+01 2.22114580e+01 5.39973636e+00 | -1.91876539e+01 2.22114580e+01 5.39973636e+00 4 -1.31132327e+01 -2.04196855e+01 -9.32142167e+00 | -1.31132327e+01 -2.04196855e+01 -9.32142167e+00 5 7.05808181e+00 8.64961067e+00 -3.17227938e+00 | 7.05808181e+00 8.64961067e+00 -3.17227938e+00 6 2.52428049e+01 -1.04413832e+01 7.09396469e+00 | 2.52428049e+01 -1.04413832e+01 7.09396469e+00 7 -1.91876539e+01 2.22114580e+01 5.39973636e+00 | -1.91876539e+01 2.22114580e+01 5.39973636e+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)) = 76.06753673550094 2^p V(r_1,...,r_N) = 76.06753673550106 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 8.89215721e+00 -2.39266148e+01 -1.96523156e+01 | 8.89215721e+00 -2.39266148e+01 -1.96523156e+01 1 -1.25745544e+01 -1.87043475e+01 2.01396396e+01 | -1.25745544e+01 -1.87043475e+01 2.01396396e+01 2 -6.85129695e+00 2.14052816e+01 -1.26652033e+01 | -6.85129695e+00 2.14052816e+01 -1.26652033e+01 3 1.05336942e+01 2.12256807e+01 1.21778793e+01 | 1.05336942e+01 2.12256807e+01 1.21778793e+01 4 8.89215721e+00 -2.39266148e+01 -1.96523156e+01 | 8.89215721e+00 -2.39266148e+01 -1.96523156e+01 5 -1.25745544e+01 -1.87043475e+01 2.01396396e+01 | -1.25745544e+01 -1.87043475e+01 2.01396396e+01 6 -6.85129695e+00 2.14052816e+01 -1.26652033e+01 | -6.85129695e+00 2.14052816e+01 -1.26652033e+01 7 1.05336942e+01 2.12256807e+01 1.21778793e+01 | 1.05336942e+01 2.12256807e+01 1.21778793e+01 8 8.89215721e+00 -2.39266148e+01 -1.96523156e+01 | 8.89215721e+00 -2.39266148e+01 -1.96523156e+01 9 -1.25745544e+01 -1.87043475e+01 2.01396396e+01 | -1.25745544e+01 -1.87043475e+01 2.01396396e+01 10 -6.85129695e+00 2.14052816e+01 -1.26652033e+01 | -6.85129695e+00 2.14052816e+01 -1.26652033e+01 11 1.05336942e+01 2.12256807e+01 1.21778793e+01 | 1.05336942e+01 2.12256807e+01 1.21778793e+01 12 8.89215721e+00 -2.39266148e+01 -1.96523156e+01 | 8.89215721e+00 -2.39266148e+01 -1.96523156e+01 13 -1.25745544e+01 -1.87043475e+01 2.01396396e+01 | -1.25745544e+01 -1.87043475e+01 2.01396396e+01 14 -6.85129695e+00 2.14052816e+01 -1.26652033e+01 | -6.85129695e+00 2.14052816e+01 -1.26652033e+01 15 1.05336942e+01 2.12256807e+01 1.21778793e+01 | 1.05336942e+01 2.12256807e+01 1.21778793e+01 16 8.89215721e+00 -2.39266148e+01 -1.96523156e+01 | 8.89215721e+00 -2.39266148e+01 -1.96523156e+01 17 -1.25745544e+01 -1.87043475e+01 2.01396396e+01 | -1.25745544e+01 -1.87043475e+01 2.01396396e+01 18 -6.85129695e+00 2.14052816e+01 -1.26652033e+01 | -6.85129695e+00 2.14052816e+01 -1.26652033e+01 19 1.05336942e+01 2.12256807e+01 1.21778793e+01 | 1.05336942e+01 2.12256807e+01 1.21778793e+01 20 8.89215721e+00 -2.39266148e+01 -1.96523156e+01 | 8.89215721e+00 -2.39266148e+01 -1.96523156e+01 21 -1.25745544e+01 -1.87043475e+01 2.01396396e+01 | -1.25745544e+01 -1.87043475e+01 2.01396396e+01 22 -6.85129695e+00 2.14052816e+01 -1.26652033e+01 | -6.85129695e+00 2.14052816e+01 -1.26652033e+01 23 1.05336942e+01 2.12256807e+01 1.21778793e+01 | 1.05336942e+01 2.12256807e+01 1.21778793e+01 24 8.89215721e+00 -2.39266148e+01 -1.96523156e+01 | 8.89215721e+00 -2.39266148e+01 -1.96523156e+01 25 -1.25745544e+01 -1.87043475e+01 2.01396396e+01 | -1.25745544e+01 -1.87043475e+01 2.01396396e+01 26 -6.85129695e+00 2.14052816e+01 -1.26652033e+01 | -6.85129695e+00 2.14052816e+01 -1.26652033e+01 27 1.05336942e+01 2.12256807e+01 1.21778793e+01 | 1.05336942e+01 2.12256807e+01 1.21778793e+01 28 8.89215721e+00 -2.39266148e+01 -1.96523156e+01 | 8.89215721e+00 -2.39266148e+01 -1.96523156e+01 29 -1.25745544e+01 -1.87043475e+01 2.01396396e+01 | -1.25745544e+01 -1.87043475e+01 2.01396396e+01 30 -6.85129695e+00 2.14052816e+01 -1.26652033e+01 | -6.85129695e+00 2.14052816e+01 -1.26652033e+01 31 1.05336942e+01 2.12256807e+01 1.21778793e+01 | 1.05336942e+01 2.12256807e+01 1.21778793e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -5.7644095994307465 2^p V(r_1,...,r_N) = -5.764409599430758 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 9.62468167e+00 9.34521918e+00 -1.27668716e+01 | 9.62468167e+00 9.34521918e+00 -1.27668716e+01 1 -1.81060798e+01 -4.29182414e+00 -1.17945995e+01 | -1.81060798e+01 -4.29182414e+00 -1.17945995e+01 2 -5.22644306e+00 -1.12961948e+00 6.93559537e+00 | -5.22644306e+00 -1.12961948e+00 6.93559537e+00 3 1.37078412e+01 -3.92377556e+00 1.76258757e+01 | 1.37078412e+01 -3.92377556e+00 1.76258757e+01 4 9.62468167e+00 9.34521918e+00 -1.27668716e+01 | 9.62468167e+00 9.34521918e+00 -1.27668716e+01 5 -1.81060798e+01 -4.29182414e+00 -1.17945995e+01 | -1.81060798e+01 -4.29182414e+00 -1.17945995e+01 6 -5.22644306e+00 -1.12961948e+00 6.93559537e+00 | -5.22644306e+00 -1.12961948e+00 6.93559537e+00 7 1.37078412e+01 -3.92377556e+00 1.76258757e+01 | 1.37078412e+01 -3.92377556e+00 1.76258757e+01 8 9.62468167e+00 9.34521918e+00 -1.27668716e+01 | 9.62468167e+00 9.34521918e+00 -1.27668716e+01 9 -1.81060798e+01 -4.29182414e+00 -1.17945995e+01 | -1.81060798e+01 -4.29182414e+00 -1.17945995e+01 10 -5.22644306e+00 -1.12961948e+00 6.93559537e+00 | -5.22644306e+00 -1.12961948e+00 6.93559537e+00 11 1.37078412e+01 -3.92377556e+00 1.76258757e+01 | 1.37078412e+01 -3.92377556e+00 1.76258757e+01 12 9.62468167e+00 9.34521918e+00 -1.27668716e+01 | 9.62468167e+00 9.34521918e+00 -1.27668716e+01 13 -1.81060798e+01 -4.29182414e+00 -1.17945995e+01 | -1.81060798e+01 -4.29182414e+00 -1.17945995e+01 14 -5.22644306e+00 -1.12961948e+00 6.93559537e+00 | -5.22644306e+00 -1.12961948e+00 6.93559537e+00 15 1.37078412e+01 -3.92377556e+00 1.76258757e+01 | 1.37078412e+01 -3.92377556e+00 1.76258757e+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)) = -4.938207857960511 2^p V(r_1,...,r_N) = -4.938207857960496 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 7.50473023e+00 -5.47374619e+00 -1.26186607e+01 | 7.50473023e+00 -5.47374619e+00 -1.26186607e+01 1 9.18708438e-01 1.20250173e+01 -5.54171829e+00 | 9.18708438e-01 1.20250173e+01 -5.54171829e+00 2 -1.68906839e+00 -1.62209235e+01 1.21968179e+01 | -1.68906839e+00 -1.62209235e+01 1.21968179e+01 3 -6.73437028e+00 9.66965240e+00 5.96356114e+00 | -6.73437028e+00 9.66965240e+00 5.96356114e+00 4 7.50473023e+00 -5.47374619e+00 -1.26186607e+01 | 7.50473023e+00 -5.47374619e+00 -1.26186607e+01 5 9.18708438e-01 1.20250173e+01 -5.54171829e+00 | 9.18708438e-01 1.20250173e+01 -5.54171829e+00 6 -1.68906839e+00 -1.62209235e+01 1.21968179e+01 | -1.68906839e+00 -1.62209235e+01 1.21968179e+01 7 -6.73437028e+00 9.66965240e+00 5.96356114e+00 | -6.73437028e+00 9.66965240e+00 5.96356114e+00 8 7.50473023e+00 -5.47374619e+00 -1.26186607e+01 | 7.50473023e+00 -5.47374619e+00 -1.26186607e+01 9 9.18708438e-01 1.20250173e+01 -5.54171829e+00 | 9.18708438e-01 1.20250173e+01 -5.54171829e+00 10 -1.68906839e+00 -1.62209235e+01 1.21968179e+01 | -1.68906839e+00 -1.62209235e+01 1.21968179e+01 11 -6.73437028e+00 9.66965240e+00 5.96356114e+00 | -6.73437028e+00 9.66965240e+00 5.96356114e+00 12 7.50473023e+00 -5.47374619e+00 -1.26186607e+01 | 7.50473023e+00 -5.47374619e+00 -1.26186607e+01 13 9.18708438e-01 1.20250173e+01 -5.54171829e+00 | 9.18708438e-01 1.20250173e+01 -5.54171829e+00 14 -1.68906839e+00 -1.62209235e+01 1.21968179e+01 | -1.68906839e+00 -1.62209235e+01 1.21968179e+01 15 -6.73437028e+00 9.66965240e+00 5.96356114e+00 | -6.73437028e+00 9.66965240e+00 5.96356114e+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)) = -12.982874587506819 2^p V(r_1,...,r_N) = -12.982874587506808 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 3.52071281e+00 -4.63814699e+00 -7.11724547e+00 | 3.52071281e+00 -4.63814699e+00 -7.11724547e+00 1 -2.80584330e+00 1.03805888e+01 -5.41157334e+00 | -2.80584330e+00 1.03805888e+01 -5.41157334e+00 2 -2.34503524e+00 -6.89902232e+00 1.00841556e+01 | -2.34503524e+00 -6.89902232e+00 1.00841556e+01 3 1.63016572e+00 1.15658054e+00 2.44466323e+00 | 1.63016572e+00 1.15658054e+00 2.44466323e+00 4 3.52071281e+00 -4.63814699e+00 -7.11724547e+00 | 3.52071281e+00 -4.63814699e+00 -7.11724547e+00 5 -2.80584330e+00 1.03805888e+01 -5.41157334e+00 | -2.80584330e+00 1.03805888e+01 -5.41157334e+00 6 -2.34503524e+00 -6.89902232e+00 1.00841556e+01 | -2.34503524e+00 -6.89902232e+00 1.00841556e+01 7 1.63016572e+00 1.15658054e+00 2.44466323e+00 | 1.63016572e+00 1.15658054e+00 2.44466323e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 42.42972541528919 2^p V(r_1,...,r_N) = 42.4297254152891 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 -2.31205297e+01 -1.32037138e+01 -8.93146360e+00 | -2.31205297e+01 -1.32037138e+01 -8.93146360e+00 1 3.71844168e+01 2.16695040e+01 -2.77872196e+01 | 3.71844168e+01 2.16695040e+01 -2.77872196e+01 2 1.43359948e+01 -1.48196056e+01 1.74671904e+01 | 1.43359948e+01 -1.48196056e+01 1.74671904e+01 3 -2.83998818e+01 6.35381544e+00 1.92514929e+01 | -2.83998818e+01 6.35381544e+00 1.92514929e+01 4 -2.31205297e+01 -1.32037138e+01 -8.93146360e+00 | -2.31205297e+01 -1.32037138e+01 -8.93146360e+00 5 3.71844168e+01 2.16695040e+01 -2.77872196e+01 | 3.71844168e+01 2.16695040e+01 -2.77872196e+01 6 1.43359948e+01 -1.48196056e+01 1.74671904e+01 | 1.43359948e+01 -1.48196056e+01 1.74671904e+01 7 -2.83998818e+01 6.35381544e+00 1.92514929e+01 | -2.83998818e+01 6.35381544e+00 1.92514929e+01 8 -2.31205297e+01 -1.32037138e+01 -8.93146360e+00 | -2.31205297e+01 -1.32037138e+01 -8.93146360e+00 9 3.71844168e+01 2.16695040e+01 -2.77872196e+01 | 3.71844168e+01 2.16695040e+01 -2.77872196e+01 10 1.43359948e+01 -1.48196056e+01 1.74671904e+01 | 1.43359948e+01 -1.48196056e+01 1.74671904e+01 11 -2.83998818e+01 6.35381544e+00 1.92514929e+01 | -2.83998818e+01 6.35381544e+00 1.92514929e+01 12 -2.31205297e+01 -1.32037138e+01 -8.93146360e+00 | -2.31205297e+01 -1.32037138e+01 -8.93146360e+00 13 3.71844168e+01 2.16695040e+01 -2.77872196e+01 | 3.71844168e+01 2.16695040e+01 -2.77872196e+01 14 1.43359948e+01 -1.48196056e+01 1.74671904e+01 | 1.43359948e+01 -1.48196056e+01 1.74671904e+01 15 -2.83998818e+01 6.35381544e+00 1.92514929e+01 | -2.83998818e+01 6.35381544e+00 1.92514929e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 1.4475193662293768 2^p V(r_1,...,r_N) = 1.4475193662293806 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 -1.92936189e+01 -1.93393038e+00 -1.21301994e+01 | -1.92936189e+01 -1.93393038e+00 -1.21301994e+01 1 1.64909173e+01 -2.86331686e-01 -5.35740351e+00 | 1.64909173e+01 -2.86331686e-01 -5.35740351e+00 2 1.75107900e+01 -9.79820956e+00 8.13393945e+00 | 1.75107900e+01 -9.79820956e+00 8.13393945e+00 3 -1.47080884e+01 1.20184716e+01 9.35366350e+00 | -1.47080884e+01 1.20184716e+01 9.35366350e+00 4 -1.92936189e+01 -1.93393038e+00 -1.21301994e+01 | -1.92936189e+01 -1.93393038e+00 -1.21301994e+01 5 1.64909173e+01 -2.86331686e-01 -5.35740351e+00 | 1.64909173e+01 -2.86331686e-01 -5.35740351e+00 6 1.75107900e+01 -9.79820956e+00 8.13393945e+00 | 1.75107900e+01 -9.79820956e+00 8.13393945e+00 7 -1.47080884e+01 1.20184716e+01 9.35366350e+00 | -1.47080884e+01 1.20184716e+01 9.35366350e+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)) = -1.150889640216995 2^p V(r_1,...,r_N) = -1.1508896402169964 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 -4.42797441e+00 -1.88471923e+01 -3.99790164e+00 | -4.42797441e+00 -1.88471923e+01 -3.99790164e+00 1 6.74181759e+00 5.86377025e+00 -3.34918658e+00 | 6.74181759e+00 5.86377025e+00 -3.34918658e+00 2 1.24009780e+01 -9.19496322e+00 2.19097917e+00 | 1.24009780e+01 -9.19496322e+00 2.19097917e+00 3 -1.47148212e+01 2.21783853e+01 5.15610904e+00 | -1.47148212e+01 2.21783853e+01 5.15610904e+00 4 -4.42797441e+00 -1.88471923e+01 -3.99790164e+00 | -4.42797441e+00 -1.88471923e+01 -3.99790164e+00 5 6.74181759e+00 5.86377025e+00 -3.34918658e+00 | 6.74181759e+00 5.86377025e+00 -3.34918658e+00 6 1.24009780e+01 -9.19496322e+00 2.19097917e+00 | 1.24009780e+01 -9.19496322e+00 2.19097917e+00 7 -1.47148212e+01 2.21783853e+01 5.15610904e+00 | -1.47148212e+01 2.21783853e+01 5.15610904e+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.