!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_SunRamachandranWick_2018_TiAl__MO_022920256108_000 Supported species : Al Ti random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTT (Configuration in file "config-Al-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)) = 77.65740368636266 2^p V(r_1,...,r_N) = 77.65740368636274 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 1.22125016e+01 -1.46757941e+01 4.31344484e+00 | 1.22125016e+01 -1.46757941e+01 4.31344484e+00 1 -1.39528618e+01 1.25820055e+01 9.83556181e-01 | -1.39528618e+01 1.25820055e+01 9.83556181e-01 2 -8.01043179e+00 -6.71530323e+00 -7.43810950e+00 | -8.01043179e+00 -6.71530323e+00 -7.43810950e+00 3 9.75079204e+00 8.80909191e+00 2.14110847e+00 | 9.75079204e+00 8.80909191e+00 2.14110847e+00 4 1.22125016e+01 -1.46757941e+01 4.31344484e+00 | 1.22125016e+01 -1.46757941e+01 4.31344484e+00 5 -1.39528618e+01 1.25820055e+01 9.83556181e-01 | -1.39528618e+01 1.25820055e+01 9.83556181e-01 6 -8.01043179e+00 -6.71530323e+00 -7.43810950e+00 | -8.01043179e+00 -6.71530323e+00 -7.43810950e+00 7 9.75079204e+00 8.80909191e+00 2.14110847e+00 | 9.75079204e+00 8.80909191e+00 2.14110847e+00 8 1.22125016e+01 -1.46757941e+01 4.31344484e+00 | 1.22125016e+01 -1.46757941e+01 4.31344484e+00 9 -1.39528618e+01 1.25820055e+01 9.83556181e-01 | -1.39528618e+01 1.25820055e+01 9.83556181e-01 10 -8.01043179e+00 -6.71530323e+00 -7.43810950e+00 | -8.01043179e+00 -6.71530323e+00 -7.43810950e+00 11 9.75079204e+00 8.80909191e+00 2.14110847e+00 | 9.75079204e+00 8.80909191e+00 2.14110847e+00 12 1.22125016e+01 -1.46757941e+01 4.31344484e+00 | 1.22125016e+01 -1.46757941e+01 4.31344484e+00 13 -1.39528618e+01 1.25820055e+01 9.83556181e-01 | -1.39528618e+01 1.25820055e+01 9.83556181e-01 14 -8.01043179e+00 -6.71530323e+00 -7.43810950e+00 | -8.01043179e+00 -6.71530323e+00 -7.43810950e+00 15 9.75079204e+00 8.80909191e+00 2.14110847e+00 | 9.75079204e+00 8.80909191e+00 2.14110847e+00 16 1.22125016e+01 -1.46757941e+01 4.31344484e+00 | 1.22125016e+01 -1.46757941e+01 4.31344484e+00 17 -1.39528618e+01 1.25820055e+01 9.83556181e-01 | -1.39528618e+01 1.25820055e+01 9.83556181e-01 18 -8.01043179e+00 -6.71530323e+00 -7.43810950e+00 | -8.01043179e+00 -6.71530323e+00 -7.43810950e+00 19 9.75079204e+00 8.80909191e+00 2.14110847e+00 | 9.75079204e+00 8.80909191e+00 2.14110847e+00 20 1.22125016e+01 -1.46757941e+01 4.31344484e+00 | 1.22125016e+01 -1.46757941e+01 4.31344484e+00 21 -1.39528618e+01 1.25820055e+01 9.83556181e-01 | -1.39528618e+01 1.25820055e+01 9.83556181e-01 22 -8.01043179e+00 -6.71530323e+00 -7.43810950e+00 | -8.01043179e+00 -6.71530323e+00 -7.43810950e+00 23 9.75079204e+00 8.80909191e+00 2.14110847e+00 | 9.75079204e+00 8.80909191e+00 2.14110847e+00 24 1.22125016e+01 -1.46757941e+01 4.31344484e+00 | 1.22125016e+01 -1.46757941e+01 4.31344484e+00 25 -1.39528618e+01 1.25820055e+01 9.83556181e-01 | -1.39528618e+01 1.25820055e+01 9.83556181e-01 26 -8.01043179e+00 -6.71530323e+00 -7.43810950e+00 | -8.01043179e+00 -6.71530323e+00 -7.43810950e+00 27 9.75079204e+00 8.80909191e+00 2.14110847e+00 | 9.75079204e+00 8.80909191e+00 2.14110847e+00 28 1.22125016e+01 -1.46757941e+01 4.31344484e+00 | 1.22125016e+01 -1.46757941e+01 4.31344484e+00 29 -1.39528618e+01 1.25820055e+01 9.83556181e-01 | -1.39528618e+01 1.25820055e+01 9.83556181e-01 30 -8.01043179e+00 -6.71530323e+00 -7.43810950e+00 | -8.01043179e+00 -6.71530323e+00 -7.43810950e+00 31 9.75079204e+00 8.80909191e+00 2.14110847e+00 | 9.75079204e+00 8.80909191e+00 2.14110847e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTF (Configuration in file "config-Al-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)) = 70.91085776618685 2^p V(r_1,...,r_N) = 70.91085776618681 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 1.22526697e+01 1.65657496e+01 -1.87550439e+01 | 1.22526697e+01 1.65657496e+01 -1.87550439e+01 1 -1.42074113e+01 -8.91629501e+00 -2.45633954e+01 | -1.42074113e+01 -8.91629501e+00 -2.45633954e+01 2 -7.00630011e+00 -5.57827141e+00 1.48330804e+01 | -7.00630011e+00 -5.57827141e+00 1.48330804e+01 3 8.96104175e+00 -2.07118313e+00 2.84853589e+01 | 8.96104175e+00 -2.07118313e+00 2.84853589e+01 4 1.22526697e+01 1.65657496e+01 -1.87550439e+01 | 1.22526697e+01 1.65657496e+01 -1.87550439e+01 5 -1.42074113e+01 -8.91629501e+00 -2.45633954e+01 | -1.42074113e+01 -8.91629501e+00 -2.45633954e+01 6 -7.00630011e+00 -5.57827141e+00 1.48330804e+01 | -7.00630011e+00 -5.57827141e+00 1.48330804e+01 7 8.96104175e+00 -2.07118313e+00 2.84853589e+01 | 8.96104175e+00 -2.07118313e+00 2.84853589e+01 8 1.22526697e+01 1.65657496e+01 -1.87550439e+01 | 1.22526697e+01 1.65657496e+01 -1.87550439e+01 9 -1.42074113e+01 -8.91629501e+00 -2.45633954e+01 | -1.42074113e+01 -8.91629501e+00 -2.45633954e+01 10 -7.00630011e+00 -5.57827141e+00 1.48330804e+01 | -7.00630011e+00 -5.57827141e+00 1.48330804e+01 11 8.96104175e+00 -2.07118313e+00 2.84853589e+01 | 8.96104175e+00 -2.07118313e+00 2.84853589e+01 12 1.22526697e+01 1.65657496e+01 -1.87550439e+01 | 1.22526697e+01 1.65657496e+01 -1.87550439e+01 13 -1.42074113e+01 -8.91629501e+00 -2.45633954e+01 | -1.42074113e+01 -8.91629501e+00 -2.45633954e+01 14 -7.00630011e+00 -5.57827141e+00 1.48330804e+01 | -7.00630011e+00 -5.57827141e+00 1.48330804e+01 15 8.96104175e+00 -2.07118313e+00 2.84853589e+01 | 8.96104175e+00 -2.07118313e+00 2.84853589e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFT (Configuration in file "config-Al-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)) = 70.03585007977227 2^p V(r_1,...,r_N) = 70.03585007977227 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 1.34544490e+01 -1.74182182e+01 -9.33720769e+00 | 1.34544490e+01 -1.74182182e+01 -9.33720769e+00 1 -9.28062398e+00 2.37584911e+01 -4.40812151e+00 | -9.28062398e+00 2.37584911e+01 -4.40812151e+00 2 -1.31982863e+01 -2.39468387e+01 5.73907693e+00 | -1.31982863e+01 -2.39468387e+01 5.73907693e+00 3 9.02446132e+00 1.76065657e+01 8.00625227e+00 | 9.02446132e+00 1.76065657e+01 8.00625227e+00 4 1.34544490e+01 -1.74182182e+01 -9.33720769e+00 | 1.34544490e+01 -1.74182182e+01 -9.33720769e+00 5 -9.28062398e+00 2.37584911e+01 -4.40812151e+00 | -9.28062398e+00 2.37584911e+01 -4.40812151e+00 6 -1.31982863e+01 -2.39468387e+01 5.73907693e+00 | -1.31982863e+01 -2.39468387e+01 5.73907693e+00 7 9.02446132e+00 1.76065657e+01 8.00625227e+00 | 9.02446132e+00 1.76065657e+01 8.00625227e+00 8 1.34544490e+01 -1.74182182e+01 -9.33720769e+00 | 1.34544490e+01 -1.74182182e+01 -9.33720769e+00 9 -9.28062398e+00 2.37584911e+01 -4.40812151e+00 | -9.28062398e+00 2.37584911e+01 -4.40812151e+00 10 -1.31982863e+01 -2.39468387e+01 5.73907693e+00 | -1.31982863e+01 -2.39468387e+01 5.73907693e+00 11 9.02446132e+00 1.76065657e+01 8.00625227e+00 | 9.02446132e+00 1.76065657e+01 8.00625227e+00 12 1.34544490e+01 -1.74182182e+01 -9.33720769e+00 | 1.34544490e+01 -1.74182182e+01 -9.33720769e+00 13 -9.28062398e+00 2.37584911e+01 -4.40812151e+00 | -9.28062398e+00 2.37584911e+01 -4.40812151e+00 14 -1.31982863e+01 -2.39468387e+01 5.73907693e+00 | -1.31982863e+01 -2.39468387e+01 5.73907693e+00 15 9.02446132e+00 1.76065657e+01 8.00625227e+00 | 9.02446132e+00 1.76065657e+01 8.00625227e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFF (Configuration in file "config-Al-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 20.40591614065573 2^p V(r_1,...,r_N) = 20.405916140655727 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 3.25917041e+00 -1.40751696e+01 -1.24505470e+01 | 3.25917041e+00 -1.40751696e+01 -1.24505470e+01 1 -6.70952446e+00 1.49701366e+01 -1.10576314e+01 | -6.70952446e+00 1.49701366e+01 -1.10576314e+01 2 -5.66006472e+00 -1.07853118e+01 1.54429907e+01 | -5.66006472e+00 -1.07853118e+01 1.54429907e+01 3 9.11041877e+00 9.89034471e+00 8.06518761e+00 | 9.11041877e+00 9.89034471e+00 8.06518761e+00 4 3.25917041e+00 -1.40751696e+01 -1.24505470e+01 | 3.25917041e+00 -1.40751696e+01 -1.24505470e+01 5 -6.70952446e+00 1.49701366e+01 -1.10576314e+01 | -6.70952446e+00 1.49701366e+01 -1.10576314e+01 6 -5.66006472e+00 -1.07853118e+01 1.54429907e+01 | -5.66006472e+00 -1.07853118e+01 1.54429907e+01 7 9.11041877e+00 9.89034471e+00 8.06518761e+00 | 9.11041877e+00 9.89034471e+00 8.06518761e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTT (Configuration in file "config-Al-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)) = 68.19294929401855 2^p V(r_1,...,r_N) = 68.19294929401873 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 -1.19965442e+01 -4.24546468e+00 -2.41010660e+00 | -1.19965442e+01 -4.24546468e+00 -2.41010660e+00 1 1.17574960e+01 -9.34246690e+00 6.22943123e+00 | 1.17574960e+01 -9.34246690e+00 6.22943123e+00 2 1.91733321e+01 1.20488435e+01 -1.25600002e+01 | 1.91733321e+01 1.20488435e+01 -1.25600002e+01 3 -1.89342838e+01 1.53908808e+00 8.74067556e+00 | -1.89342838e+01 1.53908808e+00 8.74067556e+00 4 -1.19965442e+01 -4.24546468e+00 -2.41010660e+00 | -1.19965442e+01 -4.24546468e+00 -2.41010660e+00 5 1.17574960e+01 -9.34246690e+00 6.22943123e+00 | 1.17574960e+01 -9.34246690e+00 6.22943123e+00 6 1.91733321e+01 1.20488435e+01 -1.25600002e+01 | 1.91733321e+01 1.20488435e+01 -1.25600002e+01 7 -1.89342838e+01 1.53908808e+00 8.74067556e+00 | -1.89342838e+01 1.53908808e+00 8.74067556e+00 8 -1.19965442e+01 -4.24546468e+00 -2.41010660e+00 | -1.19965442e+01 -4.24546468e+00 -2.41010660e+00 9 1.17574960e+01 -9.34246690e+00 6.22943123e+00 | 1.17574960e+01 -9.34246690e+00 6.22943123e+00 10 1.91733321e+01 1.20488435e+01 -1.25600002e+01 | 1.91733321e+01 1.20488435e+01 -1.25600002e+01 11 -1.89342838e+01 1.53908808e+00 8.74067556e+00 | -1.89342838e+01 1.53908808e+00 8.74067556e+00 12 -1.19965442e+01 -4.24546468e+00 -2.41010660e+00 | -1.19965442e+01 -4.24546468e+00 -2.41010660e+00 13 1.17574960e+01 -9.34246690e+00 6.22943123e+00 | 1.17574960e+01 -9.34246690e+00 6.22943123e+00 14 1.91733321e+01 1.20488435e+01 -1.25600002e+01 | 1.91733321e+01 1.20488435e+01 -1.25600002e+01 15 -1.89342838e+01 1.53908808e+00 8.74067556e+00 | -1.89342838e+01 1.53908808e+00 8.74067556e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTF (Configuration in file "config-Al-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)) = 37.053046636752114 2^p V(r_1,...,r_N) = 37.05304663675211 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 -1.56035424e+01 -4.61290348e+00 -1.50636001e+01 | -1.56035424e+01 -4.61290348e+00 -1.50636001e+01 1 1.36770465e+01 8.17127302e+00 -2.01346887e+01 | 1.36770465e+01 8.17127302e+00 -2.01346887e+01 2 1.98953960e+01 -6.19008614e+00 1.29883625e+01 | 1.98953960e+01 -6.19008614e+00 1.29883625e+01 3 -1.79689001e+01 2.63171660e+00 2.22099263e+01 | -1.79689001e+01 2.63171660e+00 2.22099263e+01 4 -1.56035424e+01 -4.61290348e+00 -1.50636001e+01 | -1.56035424e+01 -4.61290348e+00 -1.50636001e+01 5 1.36770465e+01 8.17127302e+00 -2.01346887e+01 | 1.36770465e+01 8.17127302e+00 -2.01346887e+01 6 1.98953960e+01 -6.19008614e+00 1.29883625e+01 | 1.98953960e+01 -6.19008614e+00 1.29883625e+01 7 -1.79689001e+01 2.63171660e+00 2.22099263e+01 | -1.79689001e+01 2.63171660e+00 2.22099263e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FFT (Configuration in file "config-Al-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)) = 10.270247492681914 2^p V(r_1,...,r_N) = 10.270247492681923 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 -4.96238658e+00 -5.74159833e+00 -2.23868542e+00 | -4.96238658e+00 -5.74159833e+00 -2.23868542e+00 1 3.50822648e+00 9.35635946e+00 -2.03442164e+00 | 3.50822648e+00 9.35635946e+00 -2.03442164e+00 2 1.05331103e+01 -1.54338188e+01 3.97397153e+00 | 1.05331103e+01 -1.54338188e+01 3.97397153e+00 3 -9.07895018e+00 1.18190577e+01 2.99135522e-01 | -9.07895018e+00 1.18190577e+01 2.99135522e-01 4 -4.96238658e+00 -5.74159833e+00 -2.23868542e+00 | -4.96238658e+00 -5.74159833e+00 -2.23868542e+00 5 3.50822648e+00 9.35635946e+00 -2.03442164e+00 | 3.50822648e+00 9.35635946e+00 -2.03442164e+00 6 1.05331103e+01 -1.54338188e+01 3.97397153e+00 | 1.05331103e+01 -1.54338188e+01 3.97397153e+00 7 -9.07895018e+00 1.18190577e+01 2.99135522e-01 | -9.07895018e+00 1.18190577e+01 2.99135522e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TTT (Configuration in file "config-Ti-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)) = 362.66691787989066 2^p V(r_1,...,r_N) = 362.6669178798904 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 6.52563056e+00 3.95138217e+00 1.03120848e+01 | 6.52563056e+00 3.95138217e+00 1.03120848e+01 1 -8.64634489e+00 -7.81768519e+00 1.67073145e+01 | -8.64634489e+00 -7.81768519e+00 1.67073145e+01 2 -1.84003430e+01 2.69806616e+01 -1.35223980e+01 | -1.84003430e+01 2.69806616e+01 -1.35223980e+01 3 2.05210574e+01 -2.31143586e+01 -1.34970014e+01 | 2.05210574e+01 -2.31143586e+01 -1.34970014e+01 4 6.52563056e+00 3.95138217e+00 1.03120848e+01 | 6.52563056e+00 3.95138217e+00 1.03120848e+01 5 -8.64634489e+00 -7.81768519e+00 1.67073145e+01 | -8.64634489e+00 -7.81768519e+00 1.67073145e+01 6 -1.84003430e+01 2.69806616e+01 -1.35223980e+01 | -1.84003430e+01 2.69806616e+01 -1.35223980e+01 7 2.05210574e+01 -2.31143586e+01 -1.34970014e+01 | 2.05210574e+01 -2.31143586e+01 -1.34970014e+01 8 6.52563056e+00 3.95138217e+00 1.03120848e+01 | 6.52563056e+00 3.95138217e+00 1.03120848e+01 9 -8.64634489e+00 -7.81768519e+00 1.67073145e+01 | -8.64634489e+00 -7.81768519e+00 1.67073145e+01 10 -1.84003430e+01 2.69806616e+01 -1.35223980e+01 | -1.84003430e+01 2.69806616e+01 -1.35223980e+01 11 2.05210574e+01 -2.31143586e+01 -1.34970014e+01 | 2.05210574e+01 -2.31143586e+01 -1.34970014e+01 12 6.52563056e+00 3.95138217e+00 1.03120848e+01 | 6.52563056e+00 3.95138217e+00 1.03120848e+01 13 -8.64634489e+00 -7.81768519e+00 1.67073145e+01 | -8.64634489e+00 -7.81768519e+00 1.67073145e+01 14 -1.84003430e+01 2.69806616e+01 -1.35223980e+01 | -1.84003430e+01 2.69806616e+01 -1.35223980e+01 15 2.05210574e+01 -2.31143586e+01 -1.34970014e+01 | 2.05210574e+01 -2.31143586e+01 -1.34970014e+01 16 6.52563056e+00 3.95138217e+00 1.03120848e+01 | 6.52563056e+00 3.95138217e+00 1.03120848e+01 17 -8.64634489e+00 -7.81768519e+00 1.67073145e+01 | -8.64634489e+00 -7.81768519e+00 1.67073145e+01 18 -1.84003430e+01 2.69806616e+01 -1.35223980e+01 | -1.84003430e+01 2.69806616e+01 -1.35223980e+01 19 2.05210574e+01 -2.31143586e+01 -1.34970014e+01 | 2.05210574e+01 -2.31143586e+01 -1.34970014e+01 20 6.52563056e+00 3.95138217e+00 1.03120848e+01 | 6.52563056e+00 3.95138217e+00 1.03120848e+01 21 -8.64634489e+00 -7.81768519e+00 1.67073145e+01 | -8.64634489e+00 -7.81768519e+00 1.67073145e+01 22 -1.84003430e+01 2.69806616e+01 -1.35223980e+01 | -1.84003430e+01 2.69806616e+01 -1.35223980e+01 23 2.05210574e+01 -2.31143586e+01 -1.34970014e+01 | 2.05210574e+01 -2.31143586e+01 -1.34970014e+01 24 6.52563056e+00 3.95138217e+00 1.03120848e+01 | 6.52563056e+00 3.95138217e+00 1.03120848e+01 25 -8.64634489e+00 -7.81768519e+00 1.67073145e+01 | -8.64634489e+00 -7.81768519e+00 1.67073145e+01 26 -1.84003430e+01 2.69806616e+01 -1.35223980e+01 | -1.84003430e+01 2.69806616e+01 -1.35223980e+01 27 2.05210574e+01 -2.31143586e+01 -1.34970014e+01 | 2.05210574e+01 -2.31143586e+01 -1.34970014e+01 28 6.52563056e+00 3.95138217e+00 1.03120848e+01 | 6.52563056e+00 3.95138217e+00 1.03120848e+01 29 -8.64634489e+00 -7.81768519e+00 1.67073145e+01 | -8.64634489e+00 -7.81768519e+00 1.67073145e+01 30 -1.84003430e+01 2.69806616e+01 -1.35223980e+01 | -1.84003430e+01 2.69806616e+01 -1.35223980e+01 31 2.05210574e+01 -2.31143586e+01 -1.34970014e+01 | 2.05210574e+01 -2.31143586e+01 -1.34970014e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TTF (Configuration in file "config-Ti-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)) = 310.55529733952613 2^p V(r_1,...,r_N) = 310.5552973395264 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 1.61393094e+01 -4.12580268e+01 -6.06245594e+01 | 1.61393094e+01 -4.12580268e+01 -6.06245594e+01 1 -1.98795225e+01 4.79476302e+01 -5.92029372e+01 | -1.98795225e+01 4.79476302e+01 -5.92029372e+01 2 -1.45303613e+01 -4.74953763e+01 6.48311135e+01 | -1.45303613e+01 -4.74953763e+01 6.48311135e+01 3 1.82705744e+01 4.08057729e+01 5.49963831e+01 | 1.82705744e+01 4.08057729e+01 5.49963831e+01 4 1.61393094e+01 -4.12580268e+01 -6.06245594e+01 | 1.61393094e+01 -4.12580268e+01 -6.06245594e+01 5 -1.98795225e+01 4.79476302e+01 -5.92029372e+01 | -1.98795225e+01 4.79476302e+01 -5.92029372e+01 6 -1.45303613e+01 -4.74953763e+01 6.48311135e+01 | -1.45303613e+01 -4.74953763e+01 6.48311135e+01 7 1.82705744e+01 4.08057729e+01 5.49963831e+01 | 1.82705744e+01 4.08057729e+01 5.49963831e+01 8 1.61393094e+01 -4.12580268e+01 -6.06245594e+01 | 1.61393094e+01 -4.12580268e+01 -6.06245594e+01 9 -1.98795225e+01 4.79476302e+01 -5.92029372e+01 | -1.98795225e+01 4.79476302e+01 -5.92029372e+01 10 -1.45303613e+01 -4.74953763e+01 6.48311135e+01 | -1.45303613e+01 -4.74953763e+01 6.48311135e+01 11 1.82705744e+01 4.08057729e+01 5.49963831e+01 | 1.82705744e+01 4.08057729e+01 5.49963831e+01 12 1.61393094e+01 -4.12580268e+01 -6.06245594e+01 | 1.61393094e+01 -4.12580268e+01 -6.06245594e+01 13 -1.98795225e+01 4.79476302e+01 -5.92029372e+01 | -1.98795225e+01 4.79476302e+01 -5.92029372e+01 14 -1.45303613e+01 -4.74953763e+01 6.48311135e+01 | -1.45303613e+01 -4.74953763e+01 6.48311135e+01 15 1.82705744e+01 4.08057729e+01 5.49963831e+01 | 1.82705744e+01 4.08057729e+01 5.49963831e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TFT (Configuration in file "config-Ti-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)) = 361.8256602654991 2^p V(r_1,...,r_N) = 361.8256602654989 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 4.64326869e+01 -6.76007327e+01 -6.81384006e+01 | 4.64326869e+01 -6.76007327e+01 -6.81384006e+01 1 -1.48507505e+01 4.93296609e+01 -1.04118587e+01 | -1.48507505e+01 4.93296609e+01 -1.04118587e+01 2 -6.64321171e+01 -6.51931233e+01 4.27369330e+01 | -6.64321171e+01 -6.51931233e+01 4.27369330e+01 3 3.48501807e+01 8.34641951e+01 3.58133263e+01 | 3.48501807e+01 8.34641951e+01 3.58133263e+01 4 4.64326869e+01 -6.76007327e+01 -6.81384006e+01 | 4.64326869e+01 -6.76007327e+01 -6.81384006e+01 5 -1.48507505e+01 4.93296609e+01 -1.04118587e+01 | -1.48507505e+01 4.93296609e+01 -1.04118587e+01 6 -6.64321171e+01 -6.51931233e+01 4.27369330e+01 | -6.64321171e+01 -6.51931233e+01 4.27369330e+01 7 3.48501807e+01 8.34641951e+01 3.58133263e+01 | 3.48501807e+01 8.34641951e+01 3.58133263e+01 8 4.64326869e+01 -6.76007327e+01 -6.81384006e+01 | 4.64326869e+01 -6.76007327e+01 -6.81384006e+01 9 -1.48507505e+01 4.93296609e+01 -1.04118587e+01 | -1.48507505e+01 4.93296609e+01 -1.04118587e+01 10 -6.64321171e+01 -6.51931233e+01 4.27369330e+01 | -6.64321171e+01 -6.51931233e+01 4.27369330e+01 11 3.48501807e+01 8.34641951e+01 3.58133263e+01 | 3.48501807e+01 8.34641951e+01 3.58133263e+01 12 4.64326869e+01 -6.76007327e+01 -6.81384006e+01 | 4.64326869e+01 -6.76007327e+01 -6.81384006e+01 13 -1.48507505e+01 4.93296609e+01 -1.04118587e+01 | -1.48507505e+01 4.93296609e+01 -1.04118587e+01 14 -6.64321171e+01 -6.51931233e+01 4.27369330e+01 | -6.64321171e+01 -6.51931233e+01 4.27369330e+01 15 3.48501807e+01 8.34641951e+01 3.58133263e+01 | 3.48501807e+01 8.34641951e+01 3.58133263e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TFF (Configuration in file "config-Ti-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)) = 67.83910380692404 2^p V(r_1,...,r_N) = 67.83910380692404 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 1.76084272e+01 -4.25732241e+01 -2.84786866e+01 | 1.76084272e+01 -4.25732241e+01 -2.84786866e+01 1 -1.91362973e+01 3.49745817e+01 -3.41972579e+01 | -1.91362973e+01 3.49745817e+01 -3.41972579e+01 2 -4.37424346e+00 -2.38138815e+01 2.74618912e+01 | -4.37424346e+00 -2.38138815e+01 2.74618912e+01 3 5.90211359e+00 3.14125238e+01 3.52140532e+01 | 5.90211359e+00 3.14125238e+01 3.52140532e+01 4 1.76084272e+01 -4.25732241e+01 -2.84786866e+01 | 1.76084272e+01 -4.25732241e+01 -2.84786866e+01 5 -1.91362973e+01 3.49745817e+01 -3.41972579e+01 | -1.91362973e+01 3.49745817e+01 -3.41972579e+01 6 -4.37424346e+00 -2.38138815e+01 2.74618912e+01 | -4.37424346e+00 -2.38138815e+01 2.74618912e+01 7 5.90211359e+00 3.14125238e+01 3.52140532e+01 | 5.90211359e+00 3.14125238e+01 3.52140532e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FTT (Configuration in file "config-Ti-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)) = 276.5817681052251 2^p V(r_1,...,r_N) = 276.58176810522525 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 -4.82222364e+01 -1.06893160e+01 -3.17729489e+01 | -4.82222364e+01 -1.06893160e+01 -3.17729489e+01 1 5.09127706e+01 -9.87746160e+00 -1.68061426e+01 | 5.09127706e+01 -9.87746160e+00 -1.68061426e+01 2 4.27829242e+01 -4.01232947e+00 1.61727124e+01 | 4.27829242e+01 -4.01232947e+00 1.61727124e+01 3 -4.54734583e+01 2.45791070e+01 3.24063791e+01 | -4.54734583e+01 2.45791070e+01 3.24063791e+01 4 -4.82222364e+01 -1.06893160e+01 -3.17729489e+01 | -4.82222364e+01 -1.06893160e+01 -3.17729489e+01 5 5.09127706e+01 -9.87746160e+00 -1.68061426e+01 | 5.09127706e+01 -9.87746160e+00 -1.68061426e+01 6 4.27829242e+01 -4.01232947e+00 1.61727124e+01 | 4.27829242e+01 -4.01232947e+00 1.61727124e+01 7 -4.54734583e+01 2.45791070e+01 3.24063791e+01 | -4.54734583e+01 2.45791070e+01 3.24063791e+01 8 -4.82222364e+01 -1.06893160e+01 -3.17729489e+01 | -4.82222364e+01 -1.06893160e+01 -3.17729489e+01 9 5.09127706e+01 -9.87746160e+00 -1.68061426e+01 | 5.09127706e+01 -9.87746160e+00 -1.68061426e+01 10 4.27829242e+01 -4.01232947e+00 1.61727124e+01 | 4.27829242e+01 -4.01232947e+00 1.61727124e+01 11 -4.54734583e+01 2.45791070e+01 3.24063791e+01 | -4.54734583e+01 2.45791070e+01 3.24063791e+01 12 -4.82222364e+01 -1.06893160e+01 -3.17729489e+01 | -4.82222364e+01 -1.06893160e+01 -3.17729489e+01 13 5.09127706e+01 -9.87746160e+00 -1.68061426e+01 | 5.09127706e+01 -9.87746160e+00 -1.68061426e+01 14 4.27829242e+01 -4.01232947e+00 1.61727124e+01 | 4.27829242e+01 -4.01232947e+00 1.61727124e+01 15 -4.54734583e+01 2.45791070e+01 3.24063791e+01 | -4.54734583e+01 2.45791070e+01 3.24063791e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FTF (Configuration in file "config-Ti-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)) = 66.46968604561195 2^p V(r_1,...,r_N) = 66.46968604561194 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 -2.50308455e+01 7.39779309e+00 -4.08463069e+01 | -2.50308455e+01 7.39779309e+00 -4.08463069e+01 1 3.89817436e+01 -5.41868824e+00 -2.49481774e+01 | 3.89817436e+01 -5.41868824e+00 -2.49481774e+01 2 2.43020160e+01 9.26632827e+00 3.72076872e+01 | 2.43020160e+01 9.26632827e+00 3.72076872e+01 3 -3.82529141e+01 -1.12454331e+01 2.85867971e+01 | -3.82529141e+01 -1.12454331e+01 2.85867971e+01 4 -2.50308455e+01 7.39779309e+00 -4.08463069e+01 | -2.50308455e+01 7.39779309e+00 -4.08463069e+01 5 3.89817436e+01 -5.41868824e+00 -2.49481774e+01 | 3.89817436e+01 -5.41868824e+00 -2.49481774e+01 6 2.43020160e+01 9.26632827e+00 3.72076872e+01 | 2.43020160e+01 9.26632827e+00 3.72076872e+01 7 -3.82529141e+01 -1.12454331e+01 2.85867971e+01 | -3.82529141e+01 -1.12454331e+01 2.85867971e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FFT (Configuration in file "config-Ti-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)) = 86.73472227857489 2^p V(r_1,...,r_N) = 86.7347222785749 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 -3.24949868e+01 -4.33387442e+01 -1.63194725e+01 | -3.24949868e+01 -4.33387442e+01 -1.63194725e+01 1 2.33904807e+01 3.45862477e+01 -5.17269161e+00 | 2.33904807e+01 3.45862477e+01 -5.17269161e+00 2 5.82576554e+01 -3.44989953e+01 1.18733601e+01 | 5.82576554e+01 -3.44989953e+01 1.18733601e+01 3 -4.91531492e+01 4.32514918e+01 9.61880395e+00 | -4.91531492e+01 4.32514918e+01 9.61880395e+00 4 -3.24949868e+01 -4.33387442e+01 -1.63194725e+01 | -3.24949868e+01 -4.33387442e+01 -1.63194725e+01 5 2.33904807e+01 3.45862477e+01 -5.17269161e+00 | 2.33904807e+01 3.45862477e+01 -5.17269161e+00 6 5.82576554e+01 -3.44989953e+01 1.18733601e+01 | 5.82576554e+01 -3.44989953e+01 1.18733601e+01 7 -4.91531492e+01 4.32514918e+01 9.61880395e+00 | -4.91531492e+01 4.32514918e+01 9.61880395e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ti, PBC = TTT (Configuration in file "config-AlTi-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)) = 58.79678411477948 2^p V(r_1,...,r_N) = 58.79678411477941 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 1.38884764e+01 7.75119391e+00 4.23019222e+00 | 1.38884764e+01 7.75119391e+00 4.23019222e+00 1 -1.69199498e+01 -2.46667091e+01 4.76703277e+00 | -1.69199498e+01 -2.46667091e+01 4.76703277e+00 2 -2.67412440e+00 1.02541852e+01 -6.23158805e+00 | -2.67412440e+00 1.02541852e+01 -6.23158805e+00 3 5.70559778e+00 6.66133001e+00 -2.76563695e+00 | 5.70559778e+00 6.66133001e+00 -2.76563695e+00 4 1.38884764e+01 7.75119391e+00 4.23019222e+00 | 1.38884764e+01 7.75119391e+00 4.23019222e+00 5 -1.69199498e+01 -2.46667091e+01 4.76703277e+00 | -1.69199498e+01 -2.46667091e+01 4.76703277e+00 6 -2.67412440e+00 1.02541852e+01 -6.23158805e+00 | -2.67412440e+00 1.02541852e+01 -6.23158805e+00 7 5.70559778e+00 6.66133001e+00 -2.76563695e+00 | 5.70559778e+00 6.66133001e+00 -2.76563695e+00 8 1.38884764e+01 7.75119391e+00 4.23019222e+00 | 1.38884764e+01 7.75119391e+00 4.23019222e+00 9 -1.69199498e+01 -2.46667091e+01 4.76703277e+00 | -1.69199498e+01 -2.46667091e+01 4.76703277e+00 10 -2.67412440e+00 1.02541852e+01 -6.23158805e+00 | -2.67412440e+00 1.02541852e+01 -6.23158805e+00 11 5.70559778e+00 6.66133001e+00 -2.76563695e+00 | 5.70559778e+00 6.66133001e+00 -2.76563695e+00 12 1.38884764e+01 7.75119391e+00 4.23019222e+00 | 1.38884764e+01 7.75119391e+00 4.23019222e+00 13 -1.69199498e+01 -2.46667091e+01 4.76703277e+00 | -1.69199498e+01 -2.46667091e+01 4.76703277e+00 14 -2.67412440e+00 1.02541852e+01 -6.23158805e+00 | -2.67412440e+00 1.02541852e+01 -6.23158805e+00 15 5.70559778e+00 6.66133001e+00 -2.76563695e+00 | 5.70559778e+00 6.66133001e+00 -2.76563695e+00 16 1.38884764e+01 7.75119391e+00 4.23019222e+00 | 1.38884764e+01 7.75119391e+00 4.23019222e+00 17 -1.69199498e+01 -2.46667091e+01 4.76703277e+00 | -1.69199498e+01 -2.46667091e+01 4.76703277e+00 18 -2.67412440e+00 1.02541852e+01 -6.23158805e+00 | -2.67412440e+00 1.02541852e+01 -6.23158805e+00 19 5.70559778e+00 6.66133001e+00 -2.76563695e+00 | 5.70559778e+00 6.66133001e+00 -2.76563695e+00 20 1.38884764e+01 7.75119391e+00 4.23019222e+00 | 1.38884764e+01 7.75119391e+00 4.23019222e+00 21 -1.69199498e+01 -2.46667091e+01 4.76703277e+00 | -1.69199498e+01 -2.46667091e+01 4.76703277e+00 22 -2.67412440e+00 1.02541852e+01 -6.23158805e+00 | -2.67412440e+00 1.02541852e+01 -6.23158805e+00 23 5.70559778e+00 6.66133001e+00 -2.76563695e+00 | 5.70559778e+00 6.66133001e+00 -2.76563695e+00 24 1.38884764e+01 7.75119391e+00 4.23019222e+00 | 1.38884764e+01 7.75119391e+00 4.23019222e+00 25 -1.69199498e+01 -2.46667091e+01 4.76703277e+00 | -1.69199498e+01 -2.46667091e+01 4.76703277e+00 26 -2.67412440e+00 1.02541852e+01 -6.23158805e+00 | -2.67412440e+00 1.02541852e+01 -6.23158805e+00 27 5.70559778e+00 6.66133001e+00 -2.76563695e+00 | 5.70559778e+00 6.66133001e+00 -2.76563695e+00 28 1.38884764e+01 7.75119391e+00 4.23019222e+00 | 1.38884764e+01 7.75119391e+00 4.23019222e+00 29 -1.69199498e+01 -2.46667091e+01 4.76703277e+00 | -1.69199498e+01 -2.46667091e+01 4.76703277e+00 30 -2.67412440e+00 1.02541852e+01 -6.23158805e+00 | -2.67412440e+00 1.02541852e+01 -6.23158805e+00 31 5.70559778e+00 6.66133001e+00 -2.76563695e+00 | 5.70559778e+00 6.66133001e+00 -2.76563695e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ti, PBC = TTF (Configuration in file "config-AlTi-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)) = 69.37941887954544 2^p V(r_1,...,r_N) = 69.37941887954544 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 -2.77777840e+01 1.18913503e+01 -1.87097840e+01 | -2.77777840e+01 1.18913503e+01 -1.87097840e+01 1 2.95400505e+01 -9.15878230e+00 -5.58680831e-01 | 2.95400505e+01 -9.15878230e+00 -5.58680831e-01 2 6.73823700e+00 -5.75987168e+00 4.78311442e+00 | 6.73823700e+00 -5.75987168e+00 4.78311442e+00 3 -8.50050341e+00 3.02730365e+00 1.44853504e+01 | -8.50050341e+00 3.02730365e+00 1.44853504e+01 4 -2.77777840e+01 1.18913503e+01 -1.87097840e+01 | -2.77777840e+01 1.18913503e+01 -1.87097840e+01 5 2.95400505e+01 -9.15878230e+00 -5.58680831e-01 | 2.95400505e+01 -9.15878230e+00 -5.58680831e-01 6 6.73823700e+00 -5.75987168e+00 4.78311442e+00 | 6.73823700e+00 -5.75987168e+00 4.78311442e+00 7 -8.50050341e+00 3.02730365e+00 1.44853504e+01 | -8.50050341e+00 3.02730365e+00 1.44853504e+01 8 -2.77777840e+01 1.18913503e+01 -1.87097840e+01 | -2.77777840e+01 1.18913503e+01 -1.87097840e+01 9 2.95400505e+01 -9.15878230e+00 -5.58680831e-01 | 2.95400505e+01 -9.15878230e+00 -5.58680831e-01 10 6.73823700e+00 -5.75987168e+00 4.78311442e+00 | 6.73823700e+00 -5.75987168e+00 4.78311442e+00 11 -8.50050341e+00 3.02730365e+00 1.44853504e+01 | -8.50050341e+00 3.02730365e+00 1.44853504e+01 12 -2.77777840e+01 1.18913503e+01 -1.87097840e+01 | -2.77777840e+01 1.18913503e+01 -1.87097840e+01 13 2.95400505e+01 -9.15878230e+00 -5.58680831e-01 | 2.95400505e+01 -9.15878230e+00 -5.58680831e-01 14 6.73823700e+00 -5.75987168e+00 4.78311442e+00 | 6.73823700e+00 -5.75987168e+00 4.78311442e+00 15 -8.50050341e+00 3.02730365e+00 1.44853504e+01 | -8.50050341e+00 3.02730365e+00 1.44853504e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ti, PBC = TFT (Configuration in file "config-AlTi-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)) = 34.904005703466005 2^p V(r_1,...,r_N) = 34.90400570346599 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 -5.29891825e+00 -3.24769888e+01 7.90172420e+00 | -5.29891825e+00 -3.24769888e+01 7.90172420e+00 1 3.05133264e+00 1.32954439e+01 -4.38650294e+00 | 3.05133264e+00 1.32954439e+01 -4.38650294e+00 2 6.02236328e-01 -1.46240188e+01 1.73265633e+00 | 6.02236328e-01 -1.46240188e+01 1.73265633e+00 3 1.64534929e+00 3.38055637e+01 -5.24787760e+00 | 1.64534929e+00 3.38055637e+01 -5.24787760e+00 4 -5.29891825e+00 -3.24769888e+01 7.90172420e+00 | -5.29891825e+00 -3.24769888e+01 7.90172420e+00 5 3.05133264e+00 1.32954439e+01 -4.38650294e+00 | 3.05133264e+00 1.32954439e+01 -4.38650294e+00 6 6.02236328e-01 -1.46240188e+01 1.73265633e+00 | 6.02236328e-01 -1.46240188e+01 1.73265633e+00 7 1.64534929e+00 3.38055637e+01 -5.24787760e+00 | 1.64534929e+00 3.38055637e+01 -5.24787760e+00 8 -5.29891825e+00 -3.24769888e+01 7.90172420e+00 | -5.29891825e+00 -3.24769888e+01 7.90172420e+00 9 3.05133264e+00 1.32954439e+01 -4.38650294e+00 | 3.05133264e+00 1.32954439e+01 -4.38650294e+00 10 6.02236328e-01 -1.46240188e+01 1.73265633e+00 | 6.02236328e-01 -1.46240188e+01 1.73265633e+00 11 1.64534929e+00 3.38055637e+01 -5.24787760e+00 | 1.64534929e+00 3.38055637e+01 -5.24787760e+00 12 -5.29891825e+00 -3.24769888e+01 7.90172420e+00 | -5.29891825e+00 -3.24769888e+01 7.90172420e+00 13 3.05133264e+00 1.32954439e+01 -4.38650294e+00 | 3.05133264e+00 1.32954439e+01 -4.38650294e+00 14 6.02236328e-01 -1.46240188e+01 1.73265633e+00 | 6.02236328e-01 -1.46240188e+01 1.73265633e+00 15 1.64534929e+00 3.38055637e+01 -5.24787760e+00 | 1.64534929e+00 3.38055637e+01 -5.24787760e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ti, PBC = TFF (Configuration in file "config-AlTi-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)) = 27.02520520763132 2^p V(r_1,...,r_N) = 27.025205207631338 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 -7.55511395e+00 -2.92326844e+00 -8.37179009e+00 | -7.55511395e+00 -2.92326844e+00 -8.37179009e+00 1 3.13674424e+01 -1.40115735e+00 -2.91224642e+01 | 3.13674424e+01 -1.40115735e+00 -2.91224642e+01 2 -1.20124051e+00 -7.64574218e+00 5.38850192e+00 | -1.20124051e+00 -7.64574218e+00 5.38850192e+00 3 -2.26110880e+01 1.19701680e+01 3.21057524e+01 | -2.26110880e+01 1.19701680e+01 3.21057524e+01 4 -7.55511395e+00 -2.92326844e+00 -8.37179009e+00 | -7.55511395e+00 -2.92326844e+00 -8.37179009e+00 5 3.13674424e+01 -1.40115735e+00 -2.91224642e+01 | 3.13674424e+01 -1.40115735e+00 -2.91224642e+01 6 -1.20124051e+00 -7.64574218e+00 5.38850192e+00 | -1.20124051e+00 -7.64574218e+00 5.38850192e+00 7 -2.26110880e+01 1.19701680e+01 3.21057524e+01 | -2.26110880e+01 1.19701680e+01 3.21057524e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ti, PBC = FTT (Configuration in file "config-AlTi-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)) = 98.24946567721518 2^p V(r_1,...,r_N) = 98.24946567721521 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 -1.90039210e+01 1.19087524e+01 7.84768085e-01 | -1.90039210e+01 1.19087524e+01 7.84768085e-01 1 2.75323307e+01 7.17484821e+00 -1.25319117e+01 | 2.75323307e+01 7.17484821e+00 -1.25319117e+01 2 3.56272824e+01 -1.39463212e+01 -1.23059199e+01 | 3.56272824e+01 -1.39463212e+01 -1.23059199e+01 3 -4.41556921e+01 -5.13727931e+00 2.40530634e+01 | -4.41556921e+01 -5.13727931e+00 2.40530634e+01 4 -1.90039210e+01 1.19087524e+01 7.84768085e-01 | -1.90039210e+01 1.19087524e+01 7.84768085e-01 5 2.75323307e+01 7.17484821e+00 -1.25319117e+01 | 2.75323307e+01 7.17484821e+00 -1.25319117e+01 6 3.56272824e+01 -1.39463212e+01 -1.23059199e+01 | 3.56272824e+01 -1.39463212e+01 -1.23059199e+01 7 -4.41556921e+01 -5.13727931e+00 2.40530634e+01 | -4.41556921e+01 -5.13727931e+00 2.40530634e+01 8 -1.90039210e+01 1.19087524e+01 7.84768085e-01 | -1.90039210e+01 1.19087524e+01 7.84768085e-01 9 2.75323307e+01 7.17484821e+00 -1.25319117e+01 | 2.75323307e+01 7.17484821e+00 -1.25319117e+01 10 3.56272824e+01 -1.39463212e+01 -1.23059199e+01 | 3.56272824e+01 -1.39463212e+01 -1.23059199e+01 11 -4.41556921e+01 -5.13727931e+00 2.40530634e+01 | -4.41556921e+01 -5.13727931e+00 2.40530634e+01 12 -1.90039210e+01 1.19087524e+01 7.84768085e-01 | -1.90039210e+01 1.19087524e+01 7.84768085e-01 13 2.75323307e+01 7.17484821e+00 -1.25319117e+01 | 2.75323307e+01 7.17484821e+00 -1.25319117e+01 14 3.56272824e+01 -1.39463212e+01 -1.23059199e+01 | 3.56272824e+01 -1.39463212e+01 -1.23059199e+01 15 -4.41556921e+01 -5.13727931e+00 2.40530634e+01 | -4.41556921e+01 -5.13727931e+00 2.40530634e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ti, PBC = FTF (Configuration in file "config-AlTi-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)) = 15.276278143539363 2^p V(r_1,...,r_N) = 15.276278143539367 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 -7.49560029e+00 7.31181535e+00 -4.71893813e+00 | -7.49560029e+00 7.31181535e+00 -4.71893813e+00 1 1.75873130e+01 7.82101725e+00 -2.18247698e+01 | 1.75873130e+01 7.82101725e+00 -2.18247698e+01 2 -4.11236171e+00 -1.72789950e+01 1.85365540e+01 | -4.11236171e+00 -1.72789950e+01 1.85365540e+01 3 -5.97935096e+00 2.14616235e+00 8.00715387e+00 | -5.97935096e+00 2.14616235e+00 8.00715387e+00 4 -7.49560029e+00 7.31181535e+00 -4.71893813e+00 | -7.49560029e+00 7.31181535e+00 -4.71893813e+00 5 1.75873130e+01 7.82101725e+00 -2.18247698e+01 | 1.75873130e+01 7.82101725e+00 -2.18247698e+01 6 -4.11236171e+00 -1.72789950e+01 1.85365540e+01 | -4.11236171e+00 -1.72789950e+01 1.85365540e+01 7 -5.97935096e+00 2.14616235e+00 8.00715387e+00 | -5.97935096e+00 2.14616235e+00 8.00715387e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ti, PBC = FFT (Configuration in file "config-AlTi-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)) = 12.623474692585244 2^p V(r_1,...,r_N) = 12.62347469258524 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 -7.17921240e+00 -7.50321336e+00 2.61892533e-01 | -7.17921240e+00 -7.50321336e+00 2.61892533e-01 1 1.24745105e+01 5.20205488e+00 -4.89711559e+00 | 1.24745105e+01 5.20205488e+00 -4.89711559e+00 2 1.75162017e+01 -1.64600241e+01 -2.02109186e+00 | 1.75162017e+01 -1.64600241e+01 -2.02109186e+00 3 -2.28114999e+01 1.87611826e+01 6.65631492e+00 | -2.28114999e+01 1.87611826e+01 6.65631492e+00 4 -7.17921240e+00 -7.50321336e+00 2.61892533e-01 | -7.17921240e+00 -7.50321336e+00 2.61892533e-01 5 1.24745105e+01 5.20205488e+00 -4.89711559e+00 | 1.24745105e+01 5.20205488e+00 -4.89711559e+00 6 1.75162017e+01 -1.64600241e+01 -2.02109186e+00 | 1.75162017e+01 -1.64600241e+01 -2.02109186e+00 7 -2.28114999e+01 1.87611826e+01 6.65631492e+00 | -2.28114999e+01 1.87611826e+01 6.65631492e+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.