Model Extended KIM ID = === Verification check vc-periodicity-support start (2021-02-14 13:37:20) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_OhSeolLee_2020_CoV__MO_771146361182_000 Supported species : Co V 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 = V, PBC = TTT (Configuration in file "config-V-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 41.19542098974262 2^p V(r_1,...,r_N) = 41.195420989742466 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 4.41210879e-03 -5.72847577e+00 -8.71649834e+00 | 4.41210879e-03 -5.72847577e+00 -8.71649834e+00 1 5.47043087e-01 4.26800989e+00 -5.43766313e+00 | 5.47043087e-01 4.26800989e+00 -5.43766313e+00 2 6.82974226e-01 -3.42008433e+00 6.26123685e+00 | 6.82974226e-01 -3.42008433e+00 6.26123685e+00 3 -1.23442942e+00 4.88055022e+00 7.89292463e+00 | -1.23442942e+00 4.88055022e+00 7.89292463e+00 4 4.41210879e-03 -5.72847577e+00 -8.71649834e+00 | 4.41210879e-03 -5.72847577e+00 -8.71649834e+00 5 5.47043087e-01 4.26800989e+00 -5.43766313e+00 | 5.47043087e-01 4.26800989e+00 -5.43766313e+00 6 6.82974226e-01 -3.42008433e+00 6.26123685e+00 | 6.82974226e-01 -3.42008433e+00 6.26123685e+00 7 -1.23442942e+00 4.88055022e+00 7.89292463e+00 | -1.23442942e+00 4.88055022e+00 7.89292463e+00 8 4.41210879e-03 -5.72847577e+00 -8.71649834e+00 | 4.41210879e-03 -5.72847577e+00 -8.71649834e+00 9 5.47043087e-01 4.26800989e+00 -5.43766313e+00 | 5.47043087e-01 4.26800989e+00 -5.43766313e+00 10 6.82974226e-01 -3.42008433e+00 6.26123685e+00 | 6.82974226e-01 -3.42008433e+00 6.26123685e+00 11 -1.23442942e+00 4.88055022e+00 7.89292463e+00 | -1.23442942e+00 4.88055022e+00 7.89292463e+00 12 4.41210879e-03 -5.72847577e+00 -8.71649834e+00 | 4.41210879e-03 -5.72847577e+00 -8.71649834e+00 13 5.47043087e-01 4.26800989e+00 -5.43766313e+00 | 5.47043087e-01 4.26800989e+00 -5.43766313e+00 14 6.82974226e-01 -3.42008433e+00 6.26123685e+00 | 6.82974226e-01 -3.42008433e+00 6.26123685e+00 15 -1.23442942e+00 4.88055022e+00 7.89292463e+00 | -1.23442942e+00 4.88055022e+00 7.89292463e+00 16 4.41210879e-03 -5.72847577e+00 -8.71649834e+00 | 4.41210879e-03 -5.72847577e+00 -8.71649834e+00 17 5.47043087e-01 4.26800989e+00 -5.43766313e+00 | 5.47043087e-01 4.26800989e+00 -5.43766313e+00 18 6.82974226e-01 -3.42008433e+00 6.26123685e+00 | 6.82974226e-01 -3.42008433e+00 6.26123685e+00 19 -1.23442942e+00 4.88055022e+00 7.89292463e+00 | -1.23442942e+00 4.88055022e+00 7.89292463e+00 20 4.41210879e-03 -5.72847577e+00 -8.71649834e+00 | 4.41210879e-03 -5.72847577e+00 -8.71649834e+00 21 5.47043087e-01 4.26800989e+00 -5.43766313e+00 | 5.47043087e-01 4.26800989e+00 -5.43766313e+00 22 6.82974226e-01 -3.42008433e+00 6.26123685e+00 | 6.82974226e-01 -3.42008433e+00 6.26123685e+00 23 -1.23442942e+00 4.88055022e+00 7.89292463e+00 | -1.23442942e+00 4.88055022e+00 7.89292463e+00 24 4.41210879e-03 -5.72847577e+00 -8.71649834e+00 | 4.41210879e-03 -5.72847577e+00 -8.71649834e+00 25 5.47043087e-01 4.26800989e+00 -5.43766313e+00 | 5.47043087e-01 4.26800989e+00 -5.43766313e+00 26 6.82974226e-01 -3.42008433e+00 6.26123685e+00 | 6.82974226e-01 -3.42008433e+00 6.26123685e+00 27 -1.23442942e+00 4.88055022e+00 7.89292463e+00 | -1.23442942e+00 4.88055022e+00 7.89292463e+00 28 4.41210879e-03 -5.72847577e+00 -8.71649834e+00 | 4.41210879e-03 -5.72847577e+00 -8.71649834e+00 29 5.47043087e-01 4.26800989e+00 -5.43766313e+00 | 5.47043087e-01 4.26800989e+00 -5.43766313e+00 30 6.82974226e-01 -3.42008433e+00 6.26123685e+00 | 6.82974226e-01 -3.42008433e+00 6.26123685e+00 31 -1.23442942e+00 4.88055022e+00 7.89292463e+00 | -1.23442942e+00 4.88055022e+00 7.89292463e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = TTF (Configuration in file "config-V-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -13.7281327431975 2^p V(r_1,...,r_N) = -13.72813274319739 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 3.86521577e+00 -4.37502372e+00 -1.13725353e+01 | 3.86521577e+00 -4.37502372e+00 -1.13725353e+01 1 -4.04693708e+00 4.04884248e+00 -1.15872723e+01 | -4.04693708e+00 4.04884248e+00 -1.15872723e+01 2 -1.30948907e+00 -2.64501720e+00 1.16358110e+01 | -1.30948907e+00 -2.64501720e+00 1.16358110e+01 3 1.49121037e+00 2.97119845e+00 1.13239965e+01 | 1.49121037e+00 2.97119845e+00 1.13239965e+01 4 3.86521577e+00 -4.37502372e+00 -1.13725353e+01 | 3.86521577e+00 -4.37502372e+00 -1.13725353e+01 5 -4.04693708e+00 4.04884248e+00 -1.15872723e+01 | -4.04693708e+00 4.04884248e+00 -1.15872723e+01 6 -1.30948907e+00 -2.64501720e+00 1.16358110e+01 | -1.30948907e+00 -2.64501720e+00 1.16358110e+01 7 1.49121037e+00 2.97119845e+00 1.13239965e+01 | 1.49121037e+00 2.97119845e+00 1.13239965e+01 8 3.86521577e+00 -4.37502372e+00 -1.13725353e+01 | 3.86521577e+00 -4.37502372e+00 -1.13725353e+01 9 -4.04693708e+00 4.04884248e+00 -1.15872723e+01 | -4.04693708e+00 4.04884248e+00 -1.15872723e+01 10 -1.30948907e+00 -2.64501720e+00 1.16358110e+01 | -1.30948907e+00 -2.64501720e+00 1.16358110e+01 11 1.49121037e+00 2.97119845e+00 1.13239965e+01 | 1.49121037e+00 2.97119845e+00 1.13239965e+01 12 3.86521577e+00 -4.37502372e+00 -1.13725353e+01 | 3.86521577e+00 -4.37502372e+00 -1.13725353e+01 13 -4.04693708e+00 4.04884248e+00 -1.15872723e+01 | -4.04693708e+00 4.04884248e+00 -1.15872723e+01 14 -1.30948907e+00 -2.64501720e+00 1.16358110e+01 | -1.30948907e+00 -2.64501720e+00 1.16358110e+01 15 1.49121037e+00 2.97119845e+00 1.13239965e+01 | 1.49121037e+00 2.97119845e+00 1.13239965e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = TFT (Configuration in file "config-V-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 12.980465356115097 2^p V(r_1,...,r_N) = 12.980465356115085 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 9.73518177e+00 -1.78013076e+01 5.32179063e+00 | 9.73518177e+00 -1.78013076e+01 5.32179063e+00 1 -5.58492581e+00 1.82501987e+01 8.57929153e+00 | -5.58492581e+00 1.82501987e+01 8.57929153e+00 2 -9.46875986e+00 -1.52224815e+01 -8.27988915e+00 | -9.46875986e+00 -1.52224815e+01 -8.27988915e+00 3 5.31850390e+00 1.47735904e+01 -5.62119301e+00 | 5.31850390e+00 1.47735904e+01 -5.62119301e+00 4 9.73518177e+00 -1.78013076e+01 5.32179063e+00 | 9.73518177e+00 -1.78013076e+01 5.32179063e+00 5 -5.58492581e+00 1.82501987e+01 8.57929153e+00 | -5.58492581e+00 1.82501987e+01 8.57929153e+00 6 -9.46875986e+00 -1.52224815e+01 -8.27988915e+00 | -9.46875986e+00 -1.52224815e+01 -8.27988915e+00 7 5.31850390e+00 1.47735904e+01 -5.62119301e+00 | 5.31850390e+00 1.47735904e+01 -5.62119301e+00 8 9.73518177e+00 -1.78013076e+01 5.32179063e+00 | 9.73518177e+00 -1.78013076e+01 5.32179063e+00 9 -5.58492581e+00 1.82501987e+01 8.57929153e+00 | -5.58492581e+00 1.82501987e+01 8.57929153e+00 10 -9.46875986e+00 -1.52224815e+01 -8.27988915e+00 | -9.46875986e+00 -1.52224815e+01 -8.27988915e+00 11 5.31850390e+00 1.47735904e+01 -5.62119301e+00 | 5.31850390e+00 1.47735904e+01 -5.62119301e+00 12 9.73518177e+00 -1.78013076e+01 5.32179063e+00 | 9.73518177e+00 -1.78013076e+01 5.32179063e+00 13 -5.58492581e+00 1.82501987e+01 8.57929153e+00 | -5.58492581e+00 1.82501987e+01 8.57929153e+00 14 -9.46875986e+00 -1.52224815e+01 -8.27988915e+00 | -9.46875986e+00 -1.52224815e+01 -8.27988915e+00 15 5.31850390e+00 1.47735904e+01 -5.62119301e+00 | 5.31850390e+00 1.47735904e+01 -5.62119301e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = TFF (Configuration in file "config-V-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -11.248795564292784 2^p V(r_1,...,r_N) = -11.248795564292779 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 -2.54771115e+00 -7.51939345e+00 -1.01872278e+01 | -2.54771115e+00 -7.51939345e+00 -1.01872278e+01 1 1.76624732e+00 1.17484463e+01 -9.96678305e+00 | 1.76624732e+00 1.17484463e+01 -9.96678305e+00 2 2.14963289e+00 -9.73110451e+00 1.31792385e+01 | 2.14963289e+00 -9.73110451e+00 1.31792385e+01 3 -1.36816907e+00 5.50205170e+00 6.97477239e+00 | -1.36816907e+00 5.50205170e+00 6.97477239e+00 4 -2.54771115e+00 -7.51939345e+00 -1.01872278e+01 | -2.54771115e+00 -7.51939345e+00 -1.01872278e+01 5 1.76624732e+00 1.17484463e+01 -9.96678305e+00 | 1.76624732e+00 1.17484463e+01 -9.96678305e+00 6 2.14963289e+00 -9.73110451e+00 1.31792385e+01 | 2.14963289e+00 -9.73110451e+00 1.31792385e+01 7 -1.36816907e+00 5.50205170e+00 6.97477239e+00 | -1.36816907e+00 5.50205170e+00 6.97477239e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = FTT (Configuration in file "config-V-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -28.451673985114677 2^p V(r_1,...,r_N) = -28.45167398511471 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 -8.27307320e+00 -1.77048730e-01 -3.99814191e+00 | -8.27307320e+00 -1.77048730e-01 -3.99814191e+00 1 8.00906985e+00 -4.16431263e+00 -5.24230353e+00 | 8.00906985e+00 -4.16431263e+00 -5.24230353e+00 2 8.92177238e+00 4.21822963e+00 4.63724418e+00 | 8.92177238e+00 4.21822963e+00 4.63724418e+00 3 -8.65776903e+00 1.23131727e-01 4.60320125e+00 | -8.65776903e+00 1.23131727e-01 4.60320125e+00 4 -8.27307320e+00 -1.77048730e-01 -3.99814191e+00 | -8.27307320e+00 -1.77048730e-01 -3.99814191e+00 5 8.00906985e+00 -4.16431263e+00 -5.24230353e+00 | 8.00906985e+00 -4.16431263e+00 -5.24230353e+00 6 8.92177238e+00 4.21822963e+00 4.63724418e+00 | 8.92177238e+00 4.21822963e+00 4.63724418e+00 7 -8.65776903e+00 1.23131727e-01 4.60320125e+00 | -8.65776903e+00 1.23131727e-01 4.60320125e+00 8 -8.27307320e+00 -1.77048730e-01 -3.99814191e+00 | -8.27307320e+00 -1.77048730e-01 -3.99814191e+00 9 8.00906985e+00 -4.16431263e+00 -5.24230353e+00 | 8.00906985e+00 -4.16431263e+00 -5.24230353e+00 10 8.92177238e+00 4.21822963e+00 4.63724418e+00 | 8.92177238e+00 4.21822963e+00 4.63724418e+00 11 -8.65776903e+00 1.23131727e-01 4.60320125e+00 | -8.65776903e+00 1.23131727e-01 4.60320125e+00 12 -8.27307320e+00 -1.77048730e-01 -3.99814191e+00 | -8.27307320e+00 -1.77048730e-01 -3.99814191e+00 13 8.00906985e+00 -4.16431263e+00 -5.24230353e+00 | 8.00906985e+00 -4.16431263e+00 -5.24230353e+00 14 8.92177238e+00 4.21822963e+00 4.63724418e+00 | 8.92177238e+00 4.21822963e+00 4.63724418e+00 15 -8.65776903e+00 1.23131727e-01 4.60320125e+00 | -8.65776903e+00 1.23131727e-01 4.60320125e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = FTF (Configuration in file "config-V-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -22.151480101469772 2^p V(r_1,...,r_N) = -22.151480101469772 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 -4.58262616e+00 9.30164246e-01 -4.47558407e+00 | -4.58262616e+00 9.30164246e-01 -4.47558407e+00 1 4.60639101e+00 -1.63798433e+00 -4.19515229e+00 | 4.60639101e+00 -1.63798433e+00 -4.19515229e+00 2 4.47123903e+00 7.30408505e-01 5.36743394e+00 | 4.47123903e+00 7.30408505e-01 5.36743394e+00 3 -4.49500387e+00 -2.25884174e-02 3.30330241e+00 | -4.49500387e+00 -2.25884174e-02 3.30330241e+00 4 -4.58262616e+00 9.30164246e-01 -4.47558407e+00 | -4.58262616e+00 9.30164246e-01 -4.47558407e+00 5 4.60639101e+00 -1.63798433e+00 -4.19515229e+00 | 4.60639101e+00 -1.63798433e+00 -4.19515229e+00 6 4.47123903e+00 7.30408505e-01 5.36743394e+00 | 4.47123903e+00 7.30408505e-01 5.36743394e+00 7 -4.49500387e+00 -2.25884174e-02 3.30330241e+00 | -4.49500387e+00 -2.25884174e-02 3.30330241e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = FFT (Configuration in file "config-V-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.12398621678583384 2^p V(r_1,...,r_N) = 0.12398621678583223 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 -1.48919105e+01 -1.37715332e+01 -2.47566074e+00 | -1.48919105e+01 -1.37715332e+01 -2.47566074e+00 1 1.09140419e+01 1.47763892e+01 -8.38869643e+00 | 1.09140419e+01 1.47763892e+01 -8.38869643e+00 2 1.32709417e+01 -1.27314639e+01 7.56852337e+00 | 1.32709417e+01 -1.27314639e+01 7.56852337e+00 3 -9.29307309e+00 1.17266079e+01 3.29583381e+00 | -9.29307309e+00 1.17266079e+01 3.29583381e+00 4 -1.48919105e+01 -1.37715332e+01 -2.47566074e+00 | -1.48919105e+01 -1.37715332e+01 -2.47566074e+00 5 1.09140419e+01 1.47763892e+01 -8.38869643e+00 | 1.09140419e+01 1.47763892e+01 -8.38869643e+00 6 1.32709417e+01 -1.27314639e+01 7.56852337e+00 | 1.32709417e+01 -1.27314639e+01 7.56852337e+00 7 -9.29307309e+00 1.17266079e+01 3.29583381e+00 | -9.29307309e+00 1.17266079e+01 3.29583381e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co V, PBC = TTT (Configuration in file "config-CoV-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)) = -51.19347948309411 2^p V(r_1,...,r_N) = -51.19347948309385 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 -5.07002612e+00 3.02215173e+00 -2.63757082e+00 | -5.07002612e+00 3.02215173e+00 -2.63757082e+00 1 2.06441929e+00 -2.53653712e+00 -3.24379807e+00 | 2.06441929e+00 -2.53653712e+00 -3.24379807e+00 2 4.37910453e+00 5.50912666e-01 7.95790297e+00 | 4.37910453e+00 5.50912666e-01 7.95790297e+00 3 -1.37349770e+00 -1.03652728e+00 -2.07653408e+00 | -1.37349770e+00 -1.03652728e+00 -2.07653408e+00 4 -5.07002612e+00 3.02215173e+00 -2.63757082e+00 | -5.07002612e+00 3.02215173e+00 -2.63757082e+00 5 2.06441929e+00 -2.53653712e+00 -3.24379807e+00 | 2.06441929e+00 -2.53653712e+00 -3.24379807e+00 6 4.37910453e+00 5.50912666e-01 7.95790297e+00 | 4.37910453e+00 5.50912666e-01 7.95790297e+00 7 -1.37349770e+00 -1.03652728e+00 -2.07653408e+00 | -1.37349770e+00 -1.03652728e+00 -2.07653408e+00 8 -5.07002612e+00 3.02215173e+00 -2.63757082e+00 | -5.07002612e+00 3.02215173e+00 -2.63757082e+00 9 2.06441929e+00 -2.53653712e+00 -3.24379807e+00 | 2.06441929e+00 -2.53653712e+00 -3.24379807e+00 10 4.37910453e+00 5.50912666e-01 7.95790297e+00 | 4.37910453e+00 5.50912666e-01 7.95790297e+00 11 -1.37349770e+00 -1.03652728e+00 -2.07653408e+00 | -1.37349770e+00 -1.03652728e+00 -2.07653408e+00 12 -5.07002612e+00 3.02215173e+00 -2.63757082e+00 | -5.07002612e+00 3.02215173e+00 -2.63757082e+00 13 2.06441929e+00 -2.53653712e+00 -3.24379807e+00 | 2.06441929e+00 -2.53653712e+00 -3.24379807e+00 14 4.37910453e+00 5.50912666e-01 7.95790297e+00 | 4.37910453e+00 5.50912666e-01 7.95790297e+00 15 -1.37349770e+00 -1.03652728e+00 -2.07653408e+00 | -1.37349770e+00 -1.03652728e+00 -2.07653408e+00 16 -5.07002612e+00 3.02215173e+00 -2.63757082e+00 | -5.07002612e+00 3.02215173e+00 -2.63757082e+00 17 2.06441929e+00 -2.53653712e+00 -3.24379807e+00 | 2.06441929e+00 -2.53653712e+00 -3.24379807e+00 18 4.37910453e+00 5.50912666e-01 7.95790297e+00 | 4.37910453e+00 5.50912666e-01 7.95790297e+00 19 -1.37349770e+00 -1.03652728e+00 -2.07653408e+00 | -1.37349770e+00 -1.03652728e+00 -2.07653408e+00 20 -5.07002612e+00 3.02215173e+00 -2.63757082e+00 | -5.07002612e+00 3.02215173e+00 -2.63757082e+00 21 2.06441929e+00 -2.53653712e+00 -3.24379807e+00 | 2.06441929e+00 -2.53653712e+00 -3.24379807e+00 22 4.37910453e+00 5.50912666e-01 7.95790297e+00 | 4.37910453e+00 5.50912666e-01 7.95790297e+00 23 -1.37349770e+00 -1.03652728e+00 -2.07653408e+00 | -1.37349770e+00 -1.03652728e+00 -2.07653408e+00 24 -5.07002612e+00 3.02215173e+00 -2.63757082e+00 | -5.07002612e+00 3.02215173e+00 -2.63757082e+00 25 2.06441929e+00 -2.53653712e+00 -3.24379807e+00 | 2.06441929e+00 -2.53653712e+00 -3.24379807e+00 26 4.37910453e+00 5.50912666e-01 7.95790297e+00 | 4.37910453e+00 5.50912666e-01 7.95790297e+00 27 -1.37349770e+00 -1.03652728e+00 -2.07653408e+00 | -1.37349770e+00 -1.03652728e+00 -2.07653408e+00 28 -5.07002612e+00 3.02215173e+00 -2.63757082e+00 | -5.07002612e+00 3.02215173e+00 -2.63757082e+00 29 2.06441929e+00 -2.53653712e+00 -3.24379807e+00 | 2.06441929e+00 -2.53653712e+00 -3.24379807e+00 30 4.37910453e+00 5.50912666e-01 7.95790297e+00 | 4.37910453e+00 5.50912666e-01 7.95790297e+00 31 -1.37349770e+00 -1.03652728e+00 -2.07653408e+00 | -1.37349770e+00 -1.03652728e+00 -2.07653408e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co V, PBC = TTF (Configuration in file "config-CoV-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)) = -33.67079533601961 2^p V(r_1,...,r_N) = -33.67079533601961 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 -5.61304225e+00 8.69871791e+00 -5.94637930e+00 | -5.61304225e+00 8.69871791e+00 -5.94637930e+00 1 5.98233567e+00 -9.84650275e+00 -1.20286816e+01 | 5.98233567e+00 -9.84650275e+00 -1.20286816e+01 2 2.43523762e+00 4.41518303e+00 9.65428565e+00 | 2.43523762e+00 4.41518303e+00 9.65428565e+00 3 -2.80453103e+00 -3.26739819e+00 8.32077529e+00 | -2.80453103e+00 -3.26739819e+00 8.32077529e+00 4 -5.61304225e+00 8.69871791e+00 -5.94637930e+00 | -5.61304225e+00 8.69871791e+00 -5.94637930e+00 5 5.98233567e+00 -9.84650275e+00 -1.20286816e+01 | 5.98233567e+00 -9.84650275e+00 -1.20286816e+01 6 2.43523762e+00 4.41518303e+00 9.65428565e+00 | 2.43523762e+00 4.41518303e+00 9.65428565e+00 7 -2.80453103e+00 -3.26739819e+00 8.32077529e+00 | -2.80453103e+00 -3.26739819e+00 8.32077529e+00 8 -5.61304225e+00 8.69871791e+00 -5.94637930e+00 | -5.61304225e+00 8.69871791e+00 -5.94637930e+00 9 5.98233567e+00 -9.84650275e+00 -1.20286816e+01 | 5.98233567e+00 -9.84650275e+00 -1.20286816e+01 10 2.43523762e+00 4.41518303e+00 9.65428565e+00 | 2.43523762e+00 4.41518303e+00 9.65428565e+00 11 -2.80453103e+00 -3.26739819e+00 8.32077529e+00 | -2.80453103e+00 -3.26739819e+00 8.32077529e+00 12 -5.61304225e+00 8.69871791e+00 -5.94637930e+00 | -5.61304225e+00 8.69871791e+00 -5.94637930e+00 13 5.98233567e+00 -9.84650275e+00 -1.20286816e+01 | 5.98233567e+00 -9.84650275e+00 -1.20286816e+01 14 2.43523762e+00 4.41518303e+00 9.65428565e+00 | 2.43523762e+00 4.41518303e+00 9.65428565e+00 15 -2.80453103e+00 -3.26739819e+00 8.32077529e+00 | -2.80453103e+00 -3.26739819e+00 8.32077529e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co V, PBC = TFT (Configuration in file "config-CoV-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)) = -24.79313779157381 2^p V(r_1,...,r_N) = -24.793137791573777 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 -3.12930760e+00 -6.19268165e+00 -3.31464329e+00 | -3.12930760e+00 -6.19268165e+00 -3.31464329e+00 1 -3.06492966e+00 7.54852528e+00 -6.84742989e-01 | -3.06492966e+00 7.54852528e+00 -6.84742989e-01 2 3.57340317e+00 -8.00352819e+00 4.61823386e+00 | 3.57340317e+00 -8.00352819e+00 4.61823386e+00 3 2.62083409e+00 6.64768456e+00 -6.18847583e-01 | 2.62083409e+00 6.64768456e+00 -6.18847583e-01 4 -3.12930760e+00 -6.19268165e+00 -3.31464329e+00 | -3.12930760e+00 -6.19268165e+00 -3.31464329e+00 5 -3.06492966e+00 7.54852528e+00 -6.84742989e-01 | -3.06492966e+00 7.54852528e+00 -6.84742989e-01 6 3.57340317e+00 -8.00352819e+00 4.61823386e+00 | 3.57340317e+00 -8.00352819e+00 4.61823386e+00 7 2.62083409e+00 6.64768456e+00 -6.18847583e-01 | 2.62083409e+00 6.64768456e+00 -6.18847583e-01 8 -3.12930760e+00 -6.19268165e+00 -3.31464329e+00 | -3.12930760e+00 -6.19268165e+00 -3.31464329e+00 9 -3.06492966e+00 7.54852528e+00 -6.84742989e-01 | -3.06492966e+00 7.54852528e+00 -6.84742989e-01 10 3.57340317e+00 -8.00352819e+00 4.61823386e+00 | 3.57340317e+00 -8.00352819e+00 4.61823386e+00 11 2.62083409e+00 6.64768456e+00 -6.18847583e-01 | 2.62083409e+00 6.64768456e+00 -6.18847583e-01 12 -3.12930760e+00 -6.19268165e+00 -3.31464329e+00 | -3.12930760e+00 -6.19268165e+00 -3.31464329e+00 13 -3.06492966e+00 7.54852528e+00 -6.84742989e-01 | -3.06492966e+00 7.54852528e+00 -6.84742989e-01 14 3.57340317e+00 -8.00352819e+00 4.61823386e+00 | 3.57340317e+00 -8.00352819e+00 4.61823386e+00 15 2.62083409e+00 6.64768456e+00 -6.18847583e-01 | 2.62083409e+00 6.64768456e+00 -6.18847583e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co V, PBC = TFF (Configuration in file "config-CoV-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)) = -24.986575586802747 2^p V(r_1,...,r_N) = -24.98657558680275 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 -8.96191809e-01 -3.63157159e+00 -3.07492066e+00 | -8.96191809e-01 -3.63157159e+00 -3.07492066e+00 1 1.05482736e+00 4.23476194e+00 -3.68674203e+00 | 1.05482736e+00 4.23476194e+00 -3.68674203e+00 2 1.55406056e+00 -3.77761595e+00 3.80672679e+00 | 1.55406056e+00 -3.77761595e+00 3.80672679e+00 3 -1.71269611e+00 3.17442560e+00 2.95493590e+00 | -1.71269611e+00 3.17442560e+00 2.95493590e+00 4 -8.96191809e-01 -3.63157159e+00 -3.07492066e+00 | -8.96191809e-01 -3.63157159e+00 -3.07492066e+00 5 1.05482736e+00 4.23476194e+00 -3.68674203e+00 | 1.05482736e+00 4.23476194e+00 -3.68674203e+00 6 1.55406056e+00 -3.77761595e+00 3.80672679e+00 | 1.55406056e+00 -3.77761595e+00 3.80672679e+00 7 -1.71269611e+00 3.17442560e+00 2.95493590e+00 | -1.71269611e+00 3.17442560e+00 2.95493590e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co V, PBC = FTT (Configuration in file "config-CoV-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)) = -14.559460228239221 2^p V(r_1,...,r_N) = -14.559460228239207 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 -1.44040286e+01 -7.33127950e+00 -8.14798061e+00 | -1.44040286e+01 -7.33127950e+00 -8.14798061e+00 1 1.29724566e+01 5.28928945e+00 -7.35868865e+00 | 1.29724566e+01 5.28928945e+00 -7.35868865e+00 2 1.55626141e+01 -7.78313976e+00 9.47827406e+00 | 1.55626141e+01 -7.78313976e+00 9.47827406e+00 3 -1.41310422e+01 9.82512981e+00 6.02839520e+00 | -1.41310422e+01 9.82512981e+00 6.02839520e+00 4 -1.44040286e+01 -7.33127950e+00 -8.14798061e+00 | -1.44040286e+01 -7.33127950e+00 -8.14798061e+00 5 1.29724566e+01 5.28928945e+00 -7.35868865e+00 | 1.29724566e+01 5.28928945e+00 -7.35868865e+00 6 1.55626141e+01 -7.78313976e+00 9.47827406e+00 | 1.55626141e+01 -7.78313976e+00 9.47827406e+00 7 -1.41310422e+01 9.82512981e+00 6.02839520e+00 | -1.41310422e+01 9.82512981e+00 6.02839520e+00 8 -1.44040286e+01 -7.33127950e+00 -8.14798061e+00 | -1.44040286e+01 -7.33127950e+00 -8.14798061e+00 9 1.29724566e+01 5.28928945e+00 -7.35868865e+00 | 1.29724566e+01 5.28928945e+00 -7.35868865e+00 10 1.55626141e+01 -7.78313976e+00 9.47827406e+00 | 1.55626141e+01 -7.78313976e+00 9.47827406e+00 11 -1.41310422e+01 9.82512981e+00 6.02839520e+00 | -1.41310422e+01 9.82512981e+00 6.02839520e+00 12 -1.44040286e+01 -7.33127950e+00 -8.14798061e+00 | -1.44040286e+01 -7.33127950e+00 -8.14798061e+00 13 1.29724566e+01 5.28928945e+00 -7.35868865e+00 | 1.29724566e+01 5.28928945e+00 -7.35868865e+00 14 1.55626141e+01 -7.78313976e+00 9.47827406e+00 | 1.55626141e+01 -7.78313976e+00 9.47827406e+00 15 -1.41310422e+01 9.82512981e+00 6.02839520e+00 | -1.41310422e+01 9.82512981e+00 6.02839520e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co V, PBC = FTF (Configuration in file "config-CoV-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -10.596270399953378 2^p V(r_1,...,r_N) = -10.596270399953369 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 -1.96067180e+01 -2.95259119e-01 -1.93392419e+01 | -1.96067180e+01 -2.95259119e-01 -1.93392419e+01 1 5.07464078e+00 3.62399675e+00 -5.35305642e+00 | 5.07464078e+00 3.62399675e+00 -5.35305642e+00 2 1.95156806e+01 -4.77674654e-01 1.98152737e+01 | 1.95156806e+01 -4.77674654e-01 1.98152737e+01 3 -4.98360338e+00 -2.85106298e+00 4.87702467e+00 | -4.98360338e+00 -2.85106298e+00 4.87702467e+00 4 -1.96067180e+01 -2.95259119e-01 -1.93392419e+01 | -1.96067180e+01 -2.95259119e-01 -1.93392419e+01 5 5.07464078e+00 3.62399675e+00 -5.35305642e+00 | 5.07464078e+00 3.62399675e+00 -5.35305642e+00 6 1.95156806e+01 -4.77674654e-01 1.98152737e+01 | 1.95156806e+01 -4.77674654e-01 1.98152737e+01 7 -4.98360338e+00 -2.85106298e+00 4.87702467e+00 | -4.98360338e+00 -2.85106298e+00 4.87702467e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co V, PBC = FFT (Configuration in file "config-CoV-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -24.629714426347746 2^p V(r_1,...,r_N) = -24.629714426347746 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 -2.20534604e+00 -3.87589966e+00 -1.02571257e+00 | -2.20534604e+00 -3.87589966e+00 -1.02571257e+00 1 4.88412555e+00 3.21865844e+00 -1.14147444e+00 | 4.88412555e+00 3.21865844e+00 -1.14147444e+00 2 2.75993685e+00 -3.04899335e+00 7.47297411e-01 | 2.75993685e+00 -3.04899335e+00 7.47297411e-01 3 -5.43871635e+00 3.70623457e+00 1.41988960e+00 | -5.43871635e+00 3.70623457e+00 1.41988960e+00 4 -2.20534604e+00 -3.87589966e+00 -1.02571257e+00 | -2.20534604e+00 -3.87589966e+00 -1.02571257e+00 5 4.88412555e+00 3.21865844e+00 -1.14147444e+00 | 4.88412555e+00 3.21865844e+00 -1.14147444e+00 6 2.75993685e+00 -3.04899335e+00 7.47297411e-01 | 2.75993685e+00 -3.04899335e+00 7.47297411e-01 7 -5.43871635e+00 3.70623457e+00 1.41988960e+00 | -5.43871635e+00 3.70623457e+00 1.41988960e+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 (2021-02-14 13:37:21) ===