!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_KimKimJung_2016_AlTi__MO_618133763375_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)) = 157.8930177847171 2^p V(r_1,...,r_N) = 157.8930177847169 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 1.28905416e+01 -1.37420445e+01 -2.08827965e+00 | 1.28905416e+01 -1.37420445e+01 -2.08827965e+00 1 -2.13285358e+01 9.29450301e+00 -6.44641563e+00 | -2.13285358e+01 9.29450301e+00 -6.44641563e+00 2 -3.20842907e+00 -1.52798222e+00 -2.80594823e+00 | -3.20842907e+00 -1.52798222e+00 -2.80594823e+00 3 1.16464233e+01 5.97552374e+00 1.13406435e+01 | 1.16464233e+01 5.97552374e+00 1.13406435e+01 4 1.28905416e+01 -1.37420445e+01 -2.08827965e+00 | 1.28905416e+01 -1.37420445e+01 -2.08827965e+00 5 -2.13285358e+01 9.29450301e+00 -6.44641563e+00 | -2.13285358e+01 9.29450301e+00 -6.44641563e+00 6 -3.20842907e+00 -1.52798222e+00 -2.80594823e+00 | -3.20842907e+00 -1.52798222e+00 -2.80594823e+00 7 1.16464233e+01 5.97552374e+00 1.13406435e+01 | 1.16464233e+01 5.97552374e+00 1.13406435e+01 8 1.28905416e+01 -1.37420445e+01 -2.08827965e+00 | 1.28905416e+01 -1.37420445e+01 -2.08827965e+00 9 -2.13285358e+01 9.29450301e+00 -6.44641563e+00 | -2.13285358e+01 9.29450301e+00 -6.44641563e+00 10 -3.20842907e+00 -1.52798222e+00 -2.80594823e+00 | -3.20842907e+00 -1.52798222e+00 -2.80594823e+00 11 1.16464233e+01 5.97552374e+00 1.13406435e+01 | 1.16464233e+01 5.97552374e+00 1.13406435e+01 12 1.28905416e+01 -1.37420445e+01 -2.08827965e+00 | 1.28905416e+01 -1.37420445e+01 -2.08827965e+00 13 -2.13285358e+01 9.29450301e+00 -6.44641563e+00 | -2.13285358e+01 9.29450301e+00 -6.44641563e+00 14 -3.20842907e+00 -1.52798222e+00 -2.80594823e+00 | -3.20842907e+00 -1.52798222e+00 -2.80594823e+00 15 1.16464233e+01 5.97552374e+00 1.13406435e+01 | 1.16464233e+01 5.97552374e+00 1.13406435e+01 16 1.28905416e+01 -1.37420445e+01 -2.08827965e+00 | 1.28905416e+01 -1.37420445e+01 -2.08827965e+00 17 -2.13285358e+01 9.29450301e+00 -6.44641563e+00 | -2.13285358e+01 9.29450301e+00 -6.44641563e+00 18 -3.20842907e+00 -1.52798222e+00 -2.80594823e+00 | -3.20842907e+00 -1.52798222e+00 -2.80594823e+00 19 1.16464233e+01 5.97552374e+00 1.13406435e+01 | 1.16464233e+01 5.97552374e+00 1.13406435e+01 20 1.28905416e+01 -1.37420445e+01 -2.08827965e+00 | 1.28905416e+01 -1.37420445e+01 -2.08827965e+00 21 -2.13285358e+01 9.29450301e+00 -6.44641563e+00 | -2.13285358e+01 9.29450301e+00 -6.44641563e+00 22 -3.20842907e+00 -1.52798222e+00 -2.80594823e+00 | -3.20842907e+00 -1.52798222e+00 -2.80594823e+00 23 1.16464233e+01 5.97552374e+00 1.13406435e+01 | 1.16464233e+01 5.97552374e+00 1.13406435e+01 24 1.28905416e+01 -1.37420445e+01 -2.08827965e+00 | 1.28905416e+01 -1.37420445e+01 -2.08827965e+00 25 -2.13285358e+01 9.29450301e+00 -6.44641563e+00 | -2.13285358e+01 9.29450301e+00 -6.44641563e+00 26 -3.20842907e+00 -1.52798222e+00 -2.80594823e+00 | -3.20842907e+00 -1.52798222e+00 -2.80594823e+00 27 1.16464233e+01 5.97552374e+00 1.13406435e+01 | 1.16464233e+01 5.97552374e+00 1.13406435e+01 28 1.28905416e+01 -1.37420445e+01 -2.08827965e+00 | 1.28905416e+01 -1.37420445e+01 -2.08827965e+00 29 -2.13285358e+01 9.29450301e+00 -6.44641563e+00 | -2.13285358e+01 9.29450301e+00 -6.44641563e+00 30 -3.20842907e+00 -1.52798222e+00 -2.80594823e+00 | -3.20842907e+00 -1.52798222e+00 -2.80594823e+00 31 1.16464233e+01 5.97552374e+00 1.13406435e+01 | 1.16464233e+01 5.97552374e+00 1.13406435e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 82.49583691947579 2^p V(r_1,...,r_N) = 82.49583691947589 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 2.11313142e+01 2.32806451e+01 -2.02860716e+01 | 2.11313142e+01 2.32806451e+01 -2.02860716e+01 1 -2.86912559e+01 -1.66407964e+01 -2.42802364e+01 | -2.86912559e+01 -1.66407964e+01 -2.42802364e+01 2 -1.30962660e+01 -6.78993996e+00 1.69304141e+01 | -1.30962660e+01 -6.78993996e+00 1.69304141e+01 3 2.06562078e+01 1.50091264e-01 2.76358939e+01 | 2.06562078e+01 1.50091264e-01 2.76358939e+01 4 2.11313142e+01 2.32806451e+01 -2.02860716e+01 | 2.11313142e+01 2.32806451e+01 -2.02860716e+01 5 -2.86912559e+01 -1.66407964e+01 -2.42802364e+01 | -2.86912559e+01 -1.66407964e+01 -2.42802364e+01 6 -1.30962660e+01 -6.78993996e+00 1.69304141e+01 | -1.30962660e+01 -6.78993996e+00 1.69304141e+01 7 2.06562078e+01 1.50091264e-01 2.76358939e+01 | 2.06562078e+01 1.50091264e-01 2.76358939e+01 8 2.11313142e+01 2.32806451e+01 -2.02860716e+01 | 2.11313142e+01 2.32806451e+01 -2.02860716e+01 9 -2.86912559e+01 -1.66407964e+01 -2.42802364e+01 | -2.86912559e+01 -1.66407964e+01 -2.42802364e+01 10 -1.30962660e+01 -6.78993996e+00 1.69304141e+01 | -1.30962660e+01 -6.78993996e+00 1.69304141e+01 11 2.06562078e+01 1.50091264e-01 2.76358939e+01 | 2.06562078e+01 1.50091264e-01 2.76358939e+01 12 2.11313142e+01 2.32806451e+01 -2.02860716e+01 | 2.11313142e+01 2.32806451e+01 -2.02860716e+01 13 -2.86912559e+01 -1.66407964e+01 -2.42802364e+01 | -2.86912559e+01 -1.66407964e+01 -2.42802364e+01 14 -1.30962660e+01 -6.78993996e+00 1.69304141e+01 | -1.30962660e+01 -6.78993996e+00 1.69304141e+01 15 2.06562078e+01 1.50091264e-01 2.76358939e+01 | 2.06562078e+01 1.50091264e-01 2.76358939e+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)) = 70.92099028082427 2^p V(r_1,...,r_N) = 70.92099028082441 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 1.32877074e+01 -2.15583149e+01 -1.17334533e+01 | 1.32877074e+01 -2.15583149e+01 -1.17334533e+01 1 -1.55247027e+01 2.12418954e+01 -3.49418529e+00 | -1.55247027e+01 2.12418954e+01 -3.49418529e+00 2 -1.50706742e+01 -2.43378322e+01 6.93570104e+00 | -1.50706742e+01 -2.43378322e+01 6.93570104e+00 3 1.73076695e+01 2.46542517e+01 8.29193760e+00 | 1.73076695e+01 2.46542517e+01 8.29193760e+00 4 1.32877074e+01 -2.15583149e+01 -1.17334533e+01 | 1.32877074e+01 -2.15583149e+01 -1.17334533e+01 5 -1.55247027e+01 2.12418954e+01 -3.49418529e+00 | -1.55247027e+01 2.12418954e+01 -3.49418529e+00 6 -1.50706742e+01 -2.43378322e+01 6.93570104e+00 | -1.50706742e+01 -2.43378322e+01 6.93570104e+00 7 1.73076695e+01 2.46542517e+01 8.29193760e+00 | 1.73076695e+01 2.46542517e+01 8.29193760e+00 8 1.32877074e+01 -2.15583149e+01 -1.17334533e+01 | 1.32877074e+01 -2.15583149e+01 -1.17334533e+01 9 -1.55247027e+01 2.12418954e+01 -3.49418529e+00 | -1.55247027e+01 2.12418954e+01 -3.49418529e+00 10 -1.50706742e+01 -2.43378322e+01 6.93570104e+00 | -1.50706742e+01 -2.43378322e+01 6.93570104e+00 11 1.73076695e+01 2.46542517e+01 8.29193760e+00 | 1.73076695e+01 2.46542517e+01 8.29193760e+00 12 1.32877074e+01 -2.15583149e+01 -1.17334533e+01 | 1.32877074e+01 -2.15583149e+01 -1.17334533e+01 13 -1.55247027e+01 2.12418954e+01 -3.49418529e+00 | -1.55247027e+01 2.12418954e+01 -3.49418529e+00 14 -1.50706742e+01 -2.43378322e+01 6.93570104e+00 | -1.50706742e+01 -2.43378322e+01 6.93570104e+00 15 1.73076695e+01 2.46542517e+01 8.29193760e+00 | 1.73076695e+01 2.46542517e+01 8.29193760e+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)) = 24.10691150544011 2^p V(r_1,...,r_N) = 24.106911505440134 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 1.08409693e+01 -2.23078814e+01 -1.68401894e+01 | 1.08409693e+01 -2.23078814e+01 -1.68401894e+01 1 -1.34555282e+01 2.05549929e+01 -1.58813703e+01 | -1.34555282e+01 2.05549929e+01 -1.58813703e+01 2 -1.13895204e+01 -1.78687082e+01 1.78967125e+01 | -1.13895204e+01 -1.78687082e+01 1.78967125e+01 3 1.40040793e+01 1.96215967e+01 1.48248472e+01 | 1.40040793e+01 1.96215967e+01 1.48248472e+01 4 1.08409693e+01 -2.23078814e+01 -1.68401894e+01 | 1.08409693e+01 -2.23078814e+01 -1.68401894e+01 5 -1.34555282e+01 2.05549929e+01 -1.58813703e+01 | -1.34555282e+01 2.05549929e+01 -1.58813703e+01 6 -1.13895204e+01 -1.78687082e+01 1.78967125e+01 | -1.13895204e+01 -1.78687082e+01 1.78967125e+01 7 1.40040793e+01 1.96215967e+01 1.48248472e+01 | 1.40040793e+01 1.96215967e+01 1.48248472e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 71.12898345370986 2^p V(r_1,...,r_N) = 71.12898345370992 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 -1.75945986e+01 2.36651997e-01 -4.79310850e+00 | -1.75945986e+01 2.36651997e-01 -4.79310850e+00 1 1.78149197e+01 -1.70812118e+01 1.10231240e+01 | 1.78149197e+01 -1.70812118e+01 1.10231240e+01 2 1.93131687e+01 1.85043382e+01 -1.72580805e+01 | 1.93131687e+01 1.85043382e+01 -1.72580805e+01 3 -1.95334897e+01 -1.65977837e+00 1.10280650e+01 | -1.95334897e+01 -1.65977837e+00 1.10280650e+01 4 -1.75945986e+01 2.36651997e-01 -4.79310850e+00 | -1.75945986e+01 2.36651997e-01 -4.79310850e+00 5 1.78149197e+01 -1.70812118e+01 1.10231240e+01 | 1.78149197e+01 -1.70812118e+01 1.10231240e+01 6 1.93131687e+01 1.85043382e+01 -1.72580805e+01 | 1.93131687e+01 1.85043382e+01 -1.72580805e+01 7 -1.95334897e+01 -1.65977837e+00 1.10280650e+01 | -1.95334897e+01 -1.65977837e+00 1.10280650e+01 8 -1.75945986e+01 2.36651997e-01 -4.79310850e+00 | -1.75945986e+01 2.36651997e-01 -4.79310850e+00 9 1.78149197e+01 -1.70812118e+01 1.10231240e+01 | 1.78149197e+01 -1.70812118e+01 1.10231240e+01 10 1.93131687e+01 1.85043382e+01 -1.72580805e+01 | 1.93131687e+01 1.85043382e+01 -1.72580805e+01 11 -1.95334897e+01 -1.65977837e+00 1.10280650e+01 | -1.95334897e+01 -1.65977837e+00 1.10280650e+01 12 -1.75945986e+01 2.36651997e-01 -4.79310850e+00 | -1.75945986e+01 2.36651997e-01 -4.79310850e+00 13 1.78149197e+01 -1.70812118e+01 1.10231240e+01 | 1.78149197e+01 -1.70812118e+01 1.10231240e+01 14 1.93131687e+01 1.85043382e+01 -1.72580805e+01 | 1.93131687e+01 1.85043382e+01 -1.72580805e+01 15 -1.95334897e+01 -1.65977837e+00 1.10280650e+01 | -1.95334897e+01 -1.65977837e+00 1.10280650e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 31.698695366959054 2^p V(r_1,...,r_N) = 31.698695366959065 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 -2.63495691e+01 -5.88460237e-01 -2.22191707e+01 | -2.63495691e+01 -5.88460237e-01 -2.22191707e+01 1 1.90733673e+01 6.37043186e+00 -1.87738099e+01 | 1.90733673e+01 6.37043186e+00 -1.87738099e+01 2 2.51677527e+01 -1.58682867e-01 2.23247304e+01 | 2.51677527e+01 -1.58682867e-01 2.23247304e+01 3 -1.78915510e+01 -5.62328876e+00 1.86682502e+01 | -1.78915510e+01 -5.62328876e+00 1.86682502e+01 4 -2.63495691e+01 -5.88460237e-01 -2.22191707e+01 | -2.63495691e+01 -5.88460237e-01 -2.22191707e+01 5 1.90733673e+01 6.37043186e+00 -1.87738099e+01 | 1.90733673e+01 6.37043186e+00 -1.87738099e+01 6 2.51677527e+01 -1.58682867e-01 2.23247304e+01 | 2.51677527e+01 -1.58682867e-01 2.23247304e+01 7 -1.78915510e+01 -5.62328876e+00 1.86682502e+01 | -1.78915510e+01 -5.62328876e+00 1.86682502e+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)) = 51.4660055761375 2^p V(r_1,...,r_N) = 51.46600557613748 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 -2.49645920e+01 -2.28675382e+01 1.34835466e+01 | -2.49645920e+01 -2.28675382e+01 1.34835466e+01 1 2.54102279e+01 2.14912053e+01 -1.39774675e+01 | 2.54102279e+01 2.14912053e+01 -1.39774675e+01 2 3.30996404e+01 -2.48917996e+01 -3.46026919e+00 | 3.30996404e+01 -2.48917996e+01 -3.46026919e+00 3 -3.35452763e+01 2.62681325e+01 3.95419008e+00 | -3.35452763e+01 2.62681325e+01 3.95419008e+00 4 -2.49645920e+01 -2.28675382e+01 1.34835466e+01 | -2.49645920e+01 -2.28675382e+01 1.34835466e+01 5 2.54102279e+01 2.14912053e+01 -1.39774675e+01 | 2.54102279e+01 2.14912053e+01 -1.39774675e+01 6 3.30996404e+01 -2.48917996e+01 -3.46026919e+00 | 3.30996404e+01 -2.48917996e+01 -3.46026919e+00 7 -3.35452763e+01 2.62681325e+01 3.95419008e+00 | -3.35452763e+01 2.62681325e+01 3.95419008e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 233.24210357105363 2^p V(r_1,...,r_N) = 233.24210357105326 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 -7.75342126e+00 -1.34810304e+01 -1.72078817e+01 | -7.75342126e+00 -1.34810304e+01 -1.72078817e+01 1 8.72266539e+00 4.27223641e+00 -1.55145158e+01 | 8.72266539e+00 4.27223641e+00 -1.55145158e+01 2 7.90213782e+00 -4.56654969e+00 1.34772006e+01 | 7.90213782e+00 -4.56654969e+00 1.34772006e+01 3 -8.87138195e+00 1.37753437e+01 1.92451968e+01 | -8.87138195e+00 1.37753437e+01 1.92451968e+01 4 -7.75342126e+00 -1.34810304e+01 -1.72078817e+01 | -7.75342126e+00 -1.34810304e+01 -1.72078817e+01 5 8.72266539e+00 4.27223641e+00 -1.55145158e+01 | 8.72266539e+00 4.27223641e+00 -1.55145158e+01 6 7.90213782e+00 -4.56654969e+00 1.34772006e+01 | 7.90213782e+00 -4.56654969e+00 1.34772006e+01 7 -8.87138195e+00 1.37753437e+01 1.92451968e+01 | -8.87138195e+00 1.37753437e+01 1.92451968e+01 8 -7.75342126e+00 -1.34810304e+01 -1.72078817e+01 | -7.75342126e+00 -1.34810304e+01 -1.72078817e+01 9 8.72266539e+00 4.27223641e+00 -1.55145158e+01 | 8.72266539e+00 4.27223641e+00 -1.55145158e+01 10 7.90213782e+00 -4.56654969e+00 1.34772006e+01 | 7.90213782e+00 -4.56654969e+00 1.34772006e+01 11 -8.87138195e+00 1.37753437e+01 1.92451968e+01 | -8.87138195e+00 1.37753437e+01 1.92451968e+01 12 -7.75342126e+00 -1.34810304e+01 -1.72078817e+01 | -7.75342126e+00 -1.34810304e+01 -1.72078817e+01 13 8.72266539e+00 4.27223641e+00 -1.55145158e+01 | 8.72266539e+00 4.27223641e+00 -1.55145158e+01 14 7.90213782e+00 -4.56654969e+00 1.34772006e+01 | 7.90213782e+00 -4.56654969e+00 1.34772006e+01 15 -8.87138195e+00 1.37753437e+01 1.92451968e+01 | -8.87138195e+00 1.37753437e+01 1.92451968e+01 16 -7.75342126e+00 -1.34810304e+01 -1.72078817e+01 | -7.75342126e+00 -1.34810304e+01 -1.72078817e+01 17 8.72266539e+00 4.27223641e+00 -1.55145158e+01 | 8.72266539e+00 4.27223641e+00 -1.55145158e+01 18 7.90213782e+00 -4.56654969e+00 1.34772006e+01 | 7.90213782e+00 -4.56654969e+00 1.34772006e+01 19 -8.87138195e+00 1.37753437e+01 1.92451968e+01 | -8.87138195e+00 1.37753437e+01 1.92451968e+01 20 -7.75342126e+00 -1.34810304e+01 -1.72078817e+01 | -7.75342126e+00 -1.34810304e+01 -1.72078817e+01 21 8.72266539e+00 4.27223641e+00 -1.55145158e+01 | 8.72266539e+00 4.27223641e+00 -1.55145158e+01 22 7.90213782e+00 -4.56654969e+00 1.34772006e+01 | 7.90213782e+00 -4.56654969e+00 1.34772006e+01 23 -8.87138195e+00 1.37753437e+01 1.92451968e+01 | -8.87138195e+00 1.37753437e+01 1.92451968e+01 24 -7.75342126e+00 -1.34810304e+01 -1.72078817e+01 | -7.75342126e+00 -1.34810304e+01 -1.72078817e+01 25 8.72266539e+00 4.27223641e+00 -1.55145158e+01 | 8.72266539e+00 4.27223641e+00 -1.55145158e+01 26 7.90213782e+00 -4.56654969e+00 1.34772006e+01 | 7.90213782e+00 -4.56654969e+00 1.34772006e+01 27 -8.87138195e+00 1.37753437e+01 1.92451968e+01 | -8.87138195e+00 1.37753437e+01 1.92451968e+01 28 -7.75342126e+00 -1.34810304e+01 -1.72078817e+01 | -7.75342126e+00 -1.34810304e+01 -1.72078817e+01 29 8.72266539e+00 4.27223641e+00 -1.55145158e+01 | 8.72266539e+00 4.27223641e+00 -1.55145158e+01 30 7.90213782e+00 -4.56654969e+00 1.34772006e+01 | 7.90213782e+00 -4.56654969e+00 1.34772006e+01 31 -8.87138195e+00 1.37753437e+01 1.92451968e+01 | -8.87138195e+00 1.37753437e+01 1.92451968e+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)) = 114.85089173852117 2^p V(r_1,...,r_N) = 114.85089173852118 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 -1.30637162e+01 2.28768394e+01 -3.24807541e+01 | -1.30637162e+01 2.28768394e+01 -3.24807541e+01 1 1.23784850e+01 -1.17904112e+01 -2.09735478e+01 | 1.23784850e+01 -1.17904112e+01 -2.09735478e+01 2 1.51258790e+01 1.31119862e+01 2.29962202e+01 | 1.51258790e+01 1.31119862e+01 2.29962202e+01 3 -1.44406478e+01 -2.41984144e+01 3.04580818e+01 | -1.44406478e+01 -2.41984144e+01 3.04580818e+01 4 -1.30637162e+01 2.28768394e+01 -3.24807541e+01 | -1.30637162e+01 2.28768394e+01 -3.24807541e+01 5 1.23784850e+01 -1.17904112e+01 -2.09735478e+01 | 1.23784850e+01 -1.17904112e+01 -2.09735478e+01 6 1.51258790e+01 1.31119862e+01 2.29962202e+01 | 1.51258790e+01 1.31119862e+01 2.29962202e+01 7 -1.44406478e+01 -2.41984144e+01 3.04580818e+01 | -1.44406478e+01 -2.41984144e+01 3.04580818e+01 8 -1.30637162e+01 2.28768394e+01 -3.24807541e+01 | -1.30637162e+01 2.28768394e+01 -3.24807541e+01 9 1.23784850e+01 -1.17904112e+01 -2.09735478e+01 | 1.23784850e+01 -1.17904112e+01 -2.09735478e+01 10 1.51258790e+01 1.31119862e+01 2.29962202e+01 | 1.51258790e+01 1.31119862e+01 2.29962202e+01 11 -1.44406478e+01 -2.41984144e+01 3.04580818e+01 | -1.44406478e+01 -2.41984144e+01 3.04580818e+01 12 -1.30637162e+01 2.28768394e+01 -3.24807541e+01 | -1.30637162e+01 2.28768394e+01 -3.24807541e+01 13 1.23784850e+01 -1.17904112e+01 -2.09735478e+01 | 1.23784850e+01 -1.17904112e+01 -2.09735478e+01 14 1.51258790e+01 1.31119862e+01 2.29962202e+01 | 1.51258790e+01 1.31119862e+01 2.29962202e+01 15 -1.44406478e+01 -2.41984144e+01 3.04580818e+01 | -1.44406478e+01 -2.41984144e+01 3.04580818e+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)) = 90.77177336218786 2^p V(r_1,...,r_N) = 90.77177336218793 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 -6.49153457e+00 -1.95137218e+01 -6.89019735e+00 | -6.49153457e+00 -1.95137218e+01 -6.89019735e+00 1 1.83557563e+00 2.67711506e+01 -1.77113444e+01 | 1.83557563e+00 2.67711506e+01 -1.77113444e+01 2 9.96059396e-01 -2.69717423e+01 1.51900947e+01 | 9.96059396e-01 -2.69717423e+01 1.51900947e+01 3 3.65989954e+00 1.97143134e+01 9.41144710e+00 | 3.65989954e+00 1.97143134e+01 9.41144710e+00 4 -6.49153457e+00 -1.95137218e+01 -6.89019735e+00 | -6.49153457e+00 -1.95137218e+01 -6.89019735e+00 5 1.83557563e+00 2.67711506e+01 -1.77113444e+01 | 1.83557563e+00 2.67711506e+01 -1.77113444e+01 6 9.96059396e-01 -2.69717423e+01 1.51900947e+01 | 9.96059396e-01 -2.69717423e+01 1.51900947e+01 7 3.65989954e+00 1.97143134e+01 9.41144710e+00 | 3.65989954e+00 1.97143134e+01 9.41144710e+00 8 -6.49153457e+00 -1.95137218e+01 -6.89019735e+00 | -6.49153457e+00 -1.95137218e+01 -6.89019735e+00 9 1.83557563e+00 2.67711506e+01 -1.77113444e+01 | 1.83557563e+00 2.67711506e+01 -1.77113444e+01 10 9.96059396e-01 -2.69717423e+01 1.51900947e+01 | 9.96059396e-01 -2.69717423e+01 1.51900947e+01 11 3.65989954e+00 1.97143134e+01 9.41144710e+00 | 3.65989954e+00 1.97143134e+01 9.41144710e+00 12 -6.49153457e+00 -1.95137218e+01 -6.89019735e+00 | -6.49153457e+00 -1.95137218e+01 -6.89019735e+00 13 1.83557563e+00 2.67711506e+01 -1.77113444e+01 | 1.83557563e+00 2.67711506e+01 -1.77113444e+01 14 9.96059396e-01 -2.69717423e+01 1.51900947e+01 | 9.96059396e-01 -2.69717423e+01 1.51900947e+01 15 3.65989954e+00 1.97143134e+01 9.41144710e+00 | 3.65989954e+00 1.97143134e+01 9.41144710e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 26.63469314548984 2^p V(r_1,...,r_N) = 26.634693145489848 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 7.05099865e+00 -1.55069750e+01 -1.44180893e+01 | 7.05099865e+00 -1.55069750e+01 -1.44180893e+01 1 -9.47974543e+00 1.50618237e+01 -1.52094115e+01 | -9.47974543e+00 1.50618237e+01 -1.52094115e+01 2 -1.07407794e+01 -1.67694660e+01 1.34070421e+01 | -1.07407794e+01 -1.67694660e+01 1.34070421e+01 3 1.31695262e+01 1.72146173e+01 1.62204587e+01 | 1.31695262e+01 1.72146173e+01 1.62204587e+01 4 7.05099865e+00 -1.55069750e+01 -1.44180893e+01 | 7.05099865e+00 -1.55069750e+01 -1.44180893e+01 5 -9.47974543e+00 1.50618237e+01 -1.52094115e+01 | -9.47974543e+00 1.50618237e+01 -1.52094115e+01 6 -1.07407794e+01 -1.67694660e+01 1.34070421e+01 | -1.07407794e+01 -1.67694660e+01 1.34070421e+01 7 1.31695262e+01 1.72146173e+01 1.62204587e+01 | 1.31695262e+01 1.72146173e+01 1.62204587e+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)) = 104.45877880306836 2^p V(r_1,...,r_N) = 104.45877880306841 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 -2.03863208e+01 1.08345617e+01 1.93827206e+01 | -2.03863208e+01 1.08345617e+01 1.93827206e+01 1 2.08985333e+01 -4.44517169e+00 9.91112469e+00 | 2.08985333e+01 -4.44517169e+00 9.91112469e+00 2 2.96354248e+01 1.45814565e+01 -1.86936562e+01 | 2.96354248e+01 1.45814565e+01 -1.86936562e+01 3 -3.01476372e+01 -2.09708464e+01 -1.06001891e+01 | -3.01476372e+01 -2.09708464e+01 -1.06001891e+01 4 -2.03863208e+01 1.08345617e+01 1.93827206e+01 | -2.03863208e+01 1.08345617e+01 1.93827206e+01 5 2.08985333e+01 -4.44517169e+00 9.91112469e+00 | 2.08985333e+01 -4.44517169e+00 9.91112469e+00 6 2.96354248e+01 1.45814565e+01 -1.86936562e+01 | 2.96354248e+01 1.45814565e+01 -1.86936562e+01 7 -3.01476372e+01 -2.09708464e+01 -1.06001891e+01 | -3.01476372e+01 -2.09708464e+01 -1.06001891e+01 8 -2.03863208e+01 1.08345617e+01 1.93827206e+01 | -2.03863208e+01 1.08345617e+01 1.93827206e+01 9 2.08985333e+01 -4.44517169e+00 9.91112469e+00 | 2.08985333e+01 -4.44517169e+00 9.91112469e+00 10 2.96354248e+01 1.45814565e+01 -1.86936562e+01 | 2.96354248e+01 1.45814565e+01 -1.86936562e+01 11 -3.01476372e+01 -2.09708464e+01 -1.06001891e+01 | -3.01476372e+01 -2.09708464e+01 -1.06001891e+01 12 -2.03863208e+01 1.08345617e+01 1.93827206e+01 | -2.03863208e+01 1.08345617e+01 1.93827206e+01 13 2.08985333e+01 -4.44517169e+00 9.91112469e+00 | 2.08985333e+01 -4.44517169e+00 9.91112469e+00 14 2.96354248e+01 1.45814565e+01 -1.86936562e+01 | 2.96354248e+01 1.45814565e+01 -1.86936562e+01 15 -3.01476372e+01 -2.09708464e+01 -1.06001891e+01 | -3.01476372e+01 -2.09708464e+01 -1.06001891e+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)) = 20.822934254124892 2^p V(r_1,...,r_N) = 20.822934254124895 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 -1.24688310e+01 2.81503458e+00 -1.74840256e+01 | -1.24688310e+01 2.81503458e+00 -1.74840256e+01 1 1.93609832e+01 -2.89726963e+00 -1.10030980e+01 | 1.93609832e+01 -2.89726963e+00 -1.10030980e+01 2 1.09399569e+01 3.76017549e+00 1.59275211e+01 | 1.09399569e+01 3.76017549e+00 1.59275211e+01 3 -1.78321090e+01 -3.67794043e+00 1.25596025e+01 | -1.78321090e+01 -3.67794043e+00 1.25596025e+01 4 -1.24688310e+01 2.81503458e+00 -1.74840256e+01 | -1.24688310e+01 2.81503458e+00 -1.74840256e+01 5 1.93609832e+01 -2.89726963e+00 -1.10030980e+01 | 1.93609832e+01 -2.89726963e+00 -1.10030980e+01 6 1.09399569e+01 3.76017549e+00 1.59275211e+01 | 1.09399569e+01 3.76017549e+00 1.59275211e+01 7 -1.78321090e+01 -3.67794043e+00 1.25596025e+01 | -1.78321090e+01 -3.67794043e+00 1.25596025e+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)) = 29.826096632837817 2^p V(r_1,...,r_N) = 29.826096632837835 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 -1.32516888e+01 -1.92779139e+01 -1.00784262e+01 | -1.32516888e+01 -1.92779139e+01 -1.00784262e+01 1 1.18566401e+01 1.63180501e+01 -3.83501195e+00 | 1.18566401e+01 1.63180501e+01 -3.83501195e+00 2 2.33804483e+01 -1.48003052e+01 6.47265989e+00 | 2.33804483e+01 -1.48003052e+01 6.47265989e+00 3 -2.19853996e+01 1.77601690e+01 7.44077822e+00 | -2.19853996e+01 1.77601690e+01 7.44077822e+00 4 -1.32516888e+01 -1.92779139e+01 -1.00784262e+01 | -1.32516888e+01 -1.92779139e+01 -1.00784262e+01 5 1.18566401e+01 1.63180501e+01 -3.83501195e+00 | 1.18566401e+01 1.63180501e+01 -3.83501195e+00 6 2.33804483e+01 -1.48003052e+01 6.47265989e+00 | 2.33804483e+01 -1.48003052e+01 6.47265989e+00 7 -2.19853996e+01 1.77601690e+01 7.44077822e+00 | -2.19853996e+01 1.77601690e+01 7.44077822e+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)) = 424.83448519823145 2^p V(r_1,...,r_N) = 424.8344851982309 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 -3.65681097e+01 -1.69300424e+01 -6.93398453e+00 | -3.65681097e+01 -1.69300424e+01 -6.93398453e+00 1 5.66194775e+01 1.67360172e+01 -2.33320881e+01 | 5.66194775e+01 1.67360172e+01 -2.33320881e+01 2 2.14831339e+01 9.00873682e+00 9.30301420e+00 | 2.14831339e+01 9.00873682e+00 9.30301420e+00 3 -4.15345018e+01 -8.81471163e+00 2.09630584e+01 | -4.15345018e+01 -8.81471163e+00 2.09630584e+01 4 -3.65681097e+01 -1.69300424e+01 -6.93398453e+00 | -3.65681097e+01 -1.69300424e+01 -6.93398453e+00 5 5.66194775e+01 1.67360172e+01 -2.33320881e+01 | 5.66194775e+01 1.67360172e+01 -2.33320881e+01 6 2.14831339e+01 9.00873682e+00 9.30301420e+00 | 2.14831339e+01 9.00873682e+00 9.30301420e+00 7 -4.15345018e+01 -8.81471163e+00 2.09630584e+01 | -4.15345018e+01 -8.81471163e+00 2.09630584e+01 8 -3.65681097e+01 -1.69300424e+01 -6.93398453e+00 | -3.65681097e+01 -1.69300424e+01 -6.93398453e+00 9 5.66194775e+01 1.67360172e+01 -2.33320881e+01 | 5.66194775e+01 1.67360172e+01 -2.33320881e+01 10 2.14831339e+01 9.00873682e+00 9.30301420e+00 | 2.14831339e+01 9.00873682e+00 9.30301420e+00 11 -4.15345018e+01 -8.81471163e+00 2.09630584e+01 | -4.15345018e+01 -8.81471163e+00 2.09630584e+01 12 -3.65681097e+01 -1.69300424e+01 -6.93398453e+00 | -3.65681097e+01 -1.69300424e+01 -6.93398453e+00 13 5.66194775e+01 1.67360172e+01 -2.33320881e+01 | 5.66194775e+01 1.67360172e+01 -2.33320881e+01 14 2.14831339e+01 9.00873682e+00 9.30301420e+00 | 2.14831339e+01 9.00873682e+00 9.30301420e+00 15 -4.15345018e+01 -8.81471163e+00 2.09630584e+01 | -4.15345018e+01 -8.81471163e+00 2.09630584e+01 16 -3.65681097e+01 -1.69300424e+01 -6.93398453e+00 | -3.65681097e+01 -1.69300424e+01 -6.93398453e+00 17 5.66194775e+01 1.67360172e+01 -2.33320881e+01 | 5.66194775e+01 1.67360172e+01 -2.33320881e+01 18 2.14831339e+01 9.00873682e+00 9.30301420e+00 | 2.14831339e+01 9.00873682e+00 9.30301420e+00 19 -4.15345018e+01 -8.81471163e+00 2.09630584e+01 | -4.15345018e+01 -8.81471163e+00 2.09630584e+01 20 -3.65681097e+01 -1.69300424e+01 -6.93398453e+00 | -3.65681097e+01 -1.69300424e+01 -6.93398453e+00 21 5.66194775e+01 1.67360172e+01 -2.33320881e+01 | 5.66194775e+01 1.67360172e+01 -2.33320881e+01 22 2.14831339e+01 9.00873682e+00 9.30301420e+00 | 2.14831339e+01 9.00873682e+00 9.30301420e+00 23 -4.15345018e+01 -8.81471163e+00 2.09630584e+01 | -4.15345018e+01 -8.81471163e+00 2.09630584e+01 24 -3.65681097e+01 -1.69300424e+01 -6.93398453e+00 | -3.65681097e+01 -1.69300424e+01 -6.93398453e+00 25 5.66194775e+01 1.67360172e+01 -2.33320881e+01 | 5.66194775e+01 1.67360172e+01 -2.33320881e+01 26 2.14831339e+01 9.00873682e+00 9.30301420e+00 | 2.14831339e+01 9.00873682e+00 9.30301420e+00 27 -4.15345018e+01 -8.81471163e+00 2.09630584e+01 | -4.15345018e+01 -8.81471163e+00 2.09630584e+01 28 -3.65681097e+01 -1.69300424e+01 -6.93398453e+00 | -3.65681097e+01 -1.69300424e+01 -6.93398453e+00 29 5.66194775e+01 1.67360172e+01 -2.33320881e+01 | 5.66194775e+01 1.67360172e+01 -2.33320881e+01 30 2.14831339e+01 9.00873682e+00 9.30301420e+00 | 2.14831339e+01 9.00873682e+00 9.30301420e+00 31 -4.15345018e+01 -8.81471163e+00 2.09630584e+01 | -4.15345018e+01 -8.81471163e+00 2.09630584e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 149.15646719131684 2^p V(r_1,...,r_N) = 149.15646719131686 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 1.16912043e+01 5.63335996e+00 -4.12248869e+01 | 1.16912043e+01 5.63335996e+00 -4.12248869e+01 1 -4.30026571e+01 1.74784863e+00 -5.67808228e+01 | -4.30026571e+01 1.74784863e+00 -5.67808228e+01 2 -8.15470639e+00 -1.67307933e+00 2.41257028e+01 | -8.15470639e+00 -1.67307933e+00 2.41257028e+01 3 3.94661592e+01 -5.70812926e+00 7.38800069e+01 | 3.94661592e+01 -5.70812926e+00 7.38800069e+01 4 1.16912043e+01 5.63335996e+00 -4.12248869e+01 | 1.16912043e+01 5.63335996e+00 -4.12248869e+01 5 -4.30026571e+01 1.74784863e+00 -5.67808228e+01 | -4.30026571e+01 1.74784863e+00 -5.67808228e+01 6 -8.15470639e+00 -1.67307933e+00 2.41257028e+01 | -8.15470639e+00 -1.67307933e+00 2.41257028e+01 7 3.94661592e+01 -5.70812926e+00 7.38800069e+01 | 3.94661592e+01 -5.70812926e+00 7.38800069e+01 8 1.16912043e+01 5.63335996e+00 -4.12248869e+01 | 1.16912043e+01 5.63335996e+00 -4.12248869e+01 9 -4.30026571e+01 1.74784863e+00 -5.67808228e+01 | -4.30026571e+01 1.74784863e+00 -5.67808228e+01 10 -8.15470639e+00 -1.67307933e+00 2.41257028e+01 | -8.15470639e+00 -1.67307933e+00 2.41257028e+01 11 3.94661592e+01 -5.70812926e+00 7.38800069e+01 | 3.94661592e+01 -5.70812926e+00 7.38800069e+01 12 1.16912043e+01 5.63335996e+00 -4.12248869e+01 | 1.16912043e+01 5.63335996e+00 -4.12248869e+01 13 -4.30026571e+01 1.74784863e+00 -5.67808228e+01 | -4.30026571e+01 1.74784863e+00 -5.67808228e+01 14 -8.15470639e+00 -1.67307933e+00 2.41257028e+01 | -8.15470639e+00 -1.67307933e+00 2.41257028e+01 15 3.94661592e+01 -5.70812926e+00 7.38800069e+01 | 3.94661592e+01 -5.70812926e+00 7.38800069e+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)) = 120.88594808396478 2^p V(r_1,...,r_N) = 120.88594808396476 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 4.60793935e+00 -2.26186223e+01 -7.61670599e-01 | 4.60793935e+00 -2.26186223e+01 -7.61670599e-01 1 1.72815483e+01 3.02556941e+01 -4.25154866e+00 | 1.72815483e+01 3.02556941e+01 -4.25154866e+00 2 -2.92214942e+00 -3.22332723e+01 1.13205677e+01 | -2.92214942e+00 -3.22332723e+01 1.13205677e+01 3 -1.89673383e+01 2.45962005e+01 -6.30734847e+00 | -1.89673383e+01 2.45962005e+01 -6.30734847e+00 4 4.60793935e+00 -2.26186223e+01 -7.61670599e-01 | 4.60793935e+00 -2.26186223e+01 -7.61670599e-01 5 1.72815483e+01 3.02556941e+01 -4.25154866e+00 | 1.72815483e+01 3.02556941e+01 -4.25154866e+00 6 -2.92214942e+00 -3.22332723e+01 1.13205677e+01 | -2.92214942e+00 -3.22332723e+01 1.13205677e+01 7 -1.89673383e+01 2.45962005e+01 -6.30734847e+00 | -1.89673383e+01 2.45962005e+01 -6.30734847e+00 8 4.60793935e+00 -2.26186223e+01 -7.61670599e-01 | 4.60793935e+00 -2.26186223e+01 -7.61670599e-01 9 1.72815483e+01 3.02556941e+01 -4.25154866e+00 | 1.72815483e+01 3.02556941e+01 -4.25154866e+00 10 -2.92214942e+00 -3.22332723e+01 1.13205677e+01 | -2.92214942e+00 -3.22332723e+01 1.13205677e+01 11 -1.89673383e+01 2.45962005e+01 -6.30734847e+00 | -1.89673383e+01 2.45962005e+01 -6.30734847e+00 12 4.60793935e+00 -2.26186223e+01 -7.61670599e-01 | 4.60793935e+00 -2.26186223e+01 -7.61670599e-01 13 1.72815483e+01 3.02556941e+01 -4.25154866e+00 | 1.72815483e+01 3.02556941e+01 -4.25154866e+00 14 -2.92214942e+00 -3.22332723e+01 1.13205677e+01 | -2.92214942e+00 -3.22332723e+01 1.13205677e+01 15 -1.89673383e+01 2.45962005e+01 -6.30734847e+00 | -1.89673383e+01 2.45962005e+01 -6.30734847e+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)) = 113.47564949996708 2^p V(r_1,...,r_N) = 113.47564949996708 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 -2.78685906e+01 -6.57495780e+01 -5.09892545e+01 | -2.78685906e+01 -6.57495780e+01 -5.09892545e+01 1 2.83926425e+01 5.46041282e+01 -4.35262719e+01 | 2.83926425e+01 5.46041282e+01 -4.35262719e+01 2 3.89316834e+01 -5.95408392e+01 4.66414468e+01 | 3.89316834e+01 -5.95408392e+01 4.66414468e+01 3 -3.94557354e+01 7.06862891e+01 4.78740797e+01 | -3.94557354e+01 7.06862891e+01 4.78740797e+01 4 -2.78685906e+01 -6.57495780e+01 -5.09892545e+01 | -2.78685906e+01 -6.57495780e+01 -5.09892545e+01 5 2.83926425e+01 5.46041282e+01 -4.35262719e+01 | 2.83926425e+01 5.46041282e+01 -4.35262719e+01 6 3.89316834e+01 -5.95408392e+01 4.66414468e+01 | 3.89316834e+01 -5.95408392e+01 4.66414468e+01 7 -3.94557354e+01 7.06862891e+01 4.78740797e+01 | -3.94557354e+01 7.06862891e+01 4.78740797e+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)) = 173.03462651436814 2^p V(r_1,...,r_N) = 173.0346265143682 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 -3.93301462e+01 1.94509290e+01 -2.12792588e+01 | -3.93301462e+01 1.94509290e+01 -2.12792588e+01 1 2.56210408e+01 -5.60302846e+00 -1.30075688e+01 | 2.56210408e+01 -5.60302846e+00 -1.30075688e+01 2 4.76625703e+01 5.85961743e+00 3.17703664e+01 | 4.76625703e+01 5.85961743e+00 3.17703664e+01 3 -3.39534649e+01 -1.97075179e+01 2.51646122e+00 | -3.39534649e+01 -1.97075179e+01 2.51646122e+00 4 -3.93301462e+01 1.94509290e+01 -2.12792588e+01 | -3.93301462e+01 1.94509290e+01 -2.12792588e+01 5 2.56210408e+01 -5.60302846e+00 -1.30075688e+01 | 2.56210408e+01 -5.60302846e+00 -1.30075688e+01 6 4.76625703e+01 5.85961743e+00 3.17703664e+01 | 4.76625703e+01 5.85961743e+00 3.17703664e+01 7 -3.39534649e+01 -1.97075179e+01 2.51646122e+00 | -3.39534649e+01 -1.97075179e+01 2.51646122e+00 8 -3.93301462e+01 1.94509290e+01 -2.12792588e+01 | -3.93301462e+01 1.94509290e+01 -2.12792588e+01 9 2.56210408e+01 -5.60302846e+00 -1.30075688e+01 | 2.56210408e+01 -5.60302846e+00 -1.30075688e+01 10 4.76625703e+01 5.85961743e+00 3.17703664e+01 | 4.76625703e+01 5.85961743e+00 3.17703664e+01 11 -3.39534649e+01 -1.97075179e+01 2.51646122e+00 | -3.39534649e+01 -1.97075179e+01 2.51646122e+00 12 -3.93301462e+01 1.94509290e+01 -2.12792588e+01 | -3.93301462e+01 1.94509290e+01 -2.12792588e+01 13 2.56210408e+01 -5.60302846e+00 -1.30075688e+01 | 2.56210408e+01 -5.60302846e+00 -1.30075688e+01 14 4.76625703e+01 5.85961743e+00 3.17703664e+01 | 4.76625703e+01 5.85961743e+00 3.17703664e+01 15 -3.39534649e+01 -1.97075179e+01 2.51646122e+00 | -3.39534649e+01 -1.97075179e+01 2.51646122e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 57.9341759768791 2^p V(r_1,...,r_N) = 57.934175976879104 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 -2.69802732e+01 -1.75035862e+01 -4.13074998e+01 | -2.69802732e+01 -1.75035862e+01 -4.13074998e+01 1 2.40199674e+01 1.65722148e+01 -3.27490902e+01 | 2.40199674e+01 1.65722148e+01 -3.27490902e+01 2 3.71892012e+01 -2.11626098e+01 3.69457456e+01 | 3.71892012e+01 -2.11626098e+01 3.69457456e+01 3 -3.42288955e+01 2.20939812e+01 3.71108443e+01 | -3.42288955e+01 2.20939812e+01 3.71108443e+01 4 -2.69802732e+01 -1.75035862e+01 -4.13074998e+01 | -2.69802732e+01 -1.75035862e+01 -4.13074998e+01 5 2.40199674e+01 1.65722148e+01 -3.27490902e+01 | 2.40199674e+01 1.65722148e+01 -3.27490902e+01 6 3.71892012e+01 -2.11626098e+01 3.69457456e+01 | 3.71892012e+01 -2.11626098e+01 3.69457456e+01 7 -3.42288955e+01 2.20939812e+01 3.71108443e+01 | -3.42288955e+01 2.20939812e+01 3.71108443e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 59.48781410297184 2^p V(r_1,...,r_N) = 59.48781410297186 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 -2.86043041e+01 -3.42084787e+01 1.05793096e-01 | -2.86043041e+01 -3.42084787e+01 1.05793096e-01 1 2.33030023e+01 2.59008253e+01 -1.09188185e+01 | 2.33030023e+01 2.59008253e+01 -1.09188185e+01 2 3.72465904e+01 -2.50492664e+01 1.54653522e+00 | 3.72465904e+01 -2.50492664e+01 1.54653522e+00 3 -3.19452886e+01 3.33569199e+01 9.26649021e+00 | -3.19452886e+01 3.33569199e+01 9.26649021e+00 4 -2.86043041e+01 -3.42084787e+01 1.05793096e-01 | -2.86043041e+01 -3.42084787e+01 1.05793096e-01 5 2.33030023e+01 2.59008253e+01 -1.09188185e+01 | 2.33030023e+01 2.59008253e+01 -1.09188185e+01 6 3.72465904e+01 -2.50492664e+01 1.54653522e+00 | 3.72465904e+01 -2.50492664e+01 1.54653522e+00 7 -3.19452886e+01 3.33569199e+01 9.26649021e+00 | -3.19452886e+01 3.33569199e+01 9.26649021e+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.