Model Extended KIM ID = === Verification check vc-periodicity-support start (2021-02-04 22:01:08) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_000 Supported species : Al Ni 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 = Ni, PBC = TTT (Configuration in file "config-Ni-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)) = 0.6268070489960003 2^p V(r_1,...,r_N) = 0.6268070489960733 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 -5.59216829e+00 -1.88512506e+01 -2.22957651e+01 | -5.59216829e+00 -1.88512506e+01 -2.22957651e+01 1 4.44651023e+00 5.08853912e+00 -1.58313371e+01 | 4.44651023e+00 5.08853912e+00 -1.58313371e+01 2 4.54090693e+00 -4.72696944e+00 1.40525067e+01 | 4.54090693e+00 -4.72696944e+00 1.40525067e+01 3 -3.39524887e+00 1.84896809e+01 2.40745955e+01 | -3.39524887e+00 1.84896809e+01 2.40745955e+01 4 -5.59216829e+00 -1.88512506e+01 -2.22957651e+01 | -5.59216829e+00 -1.88512506e+01 -2.22957651e+01 5 4.44651023e+00 5.08853912e+00 -1.58313371e+01 | 4.44651023e+00 5.08853912e+00 -1.58313371e+01 6 4.54090693e+00 -4.72696944e+00 1.40525067e+01 | 4.54090693e+00 -4.72696944e+00 1.40525067e+01 7 -3.39524887e+00 1.84896809e+01 2.40745955e+01 | -3.39524887e+00 1.84896809e+01 2.40745955e+01 8 -5.59216829e+00 -1.88512506e+01 -2.22957651e+01 | -5.59216829e+00 -1.88512506e+01 -2.22957651e+01 9 4.44651023e+00 5.08853912e+00 -1.58313371e+01 | 4.44651023e+00 5.08853912e+00 -1.58313371e+01 10 4.54090693e+00 -4.72696944e+00 1.40525067e+01 | 4.54090693e+00 -4.72696944e+00 1.40525067e+01 11 -3.39524887e+00 1.84896809e+01 2.40745955e+01 | -3.39524887e+00 1.84896809e+01 2.40745955e+01 12 -5.59216829e+00 -1.88512506e+01 -2.22957651e+01 | -5.59216829e+00 -1.88512506e+01 -2.22957651e+01 13 4.44651023e+00 5.08853912e+00 -1.58313371e+01 | 4.44651023e+00 5.08853912e+00 -1.58313371e+01 14 4.54090693e+00 -4.72696944e+00 1.40525067e+01 | 4.54090693e+00 -4.72696944e+00 1.40525067e+01 15 -3.39524887e+00 1.84896809e+01 2.40745955e+01 | -3.39524887e+00 1.84896809e+01 2.40745955e+01 16 -5.59216829e+00 -1.88512506e+01 -2.22957651e+01 | -5.59216829e+00 -1.88512506e+01 -2.22957651e+01 17 4.44651023e+00 5.08853912e+00 -1.58313371e+01 | 4.44651023e+00 5.08853912e+00 -1.58313371e+01 18 4.54090693e+00 -4.72696944e+00 1.40525067e+01 | 4.54090693e+00 -4.72696944e+00 1.40525067e+01 19 -3.39524887e+00 1.84896809e+01 2.40745955e+01 | -3.39524887e+00 1.84896809e+01 2.40745955e+01 20 -5.59216829e+00 -1.88512506e+01 -2.22957651e+01 | -5.59216829e+00 -1.88512506e+01 -2.22957651e+01 21 4.44651023e+00 5.08853912e+00 -1.58313371e+01 | 4.44651023e+00 5.08853912e+00 -1.58313371e+01 22 4.54090693e+00 -4.72696944e+00 1.40525067e+01 | 4.54090693e+00 -4.72696944e+00 1.40525067e+01 23 -3.39524887e+00 1.84896809e+01 2.40745955e+01 | -3.39524887e+00 1.84896809e+01 2.40745955e+01 24 -5.59216829e+00 -1.88512506e+01 -2.22957651e+01 | -5.59216829e+00 -1.88512506e+01 -2.22957651e+01 25 4.44651023e+00 5.08853912e+00 -1.58313371e+01 | 4.44651023e+00 5.08853912e+00 -1.58313371e+01 26 4.54090693e+00 -4.72696944e+00 1.40525067e+01 | 4.54090693e+00 -4.72696944e+00 1.40525067e+01 27 -3.39524887e+00 1.84896809e+01 2.40745955e+01 | -3.39524887e+00 1.84896809e+01 2.40745955e+01 28 -5.59216829e+00 -1.88512506e+01 -2.22957651e+01 | -5.59216829e+00 -1.88512506e+01 -2.22957651e+01 29 4.44651023e+00 5.08853912e+00 -1.58313371e+01 | 4.44651023e+00 5.08853912e+00 -1.58313371e+01 30 4.54090693e+00 -4.72696944e+00 1.40525067e+01 | 4.54090693e+00 -4.72696944e+00 1.40525067e+01 31 -3.39524887e+00 1.84896809e+01 2.40745955e+01 | -3.39524887e+00 1.84896809e+01 2.40745955e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTF (Configuration in file "config-Ni-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)) = -4.076060797962864 2^p V(r_1,...,r_N) = -4.076060797962793 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 1.31655178e+00 -3.73990022e+00 -1.19716788e+01 | 1.31655178e+00 -3.73990022e+00 -1.19716788e+01 1 -7.20079785e-01 6.24311914e+00 -1.52928143e+01 | -7.20079785e-01 6.24311914e+00 -1.52928143e+01 2 1.69107069e+01 -2.17873602e+01 1.40130434e+01 | 1.69107069e+01 -2.17873602e+01 1.40130434e+01 3 -1.75071789e+01 1.92841413e+01 1.32514498e+01 | -1.75071789e+01 1.92841413e+01 1.32514498e+01 4 1.31655178e+00 -3.73990022e+00 -1.19716788e+01 | 1.31655178e+00 -3.73990022e+00 -1.19716788e+01 5 -7.20079785e-01 6.24311914e+00 -1.52928143e+01 | -7.20079785e-01 6.24311914e+00 -1.52928143e+01 6 1.69107069e+01 -2.17873602e+01 1.40130434e+01 | 1.69107069e+01 -2.17873602e+01 1.40130434e+01 7 -1.75071789e+01 1.92841413e+01 1.32514498e+01 | -1.75071789e+01 1.92841413e+01 1.32514498e+01 8 1.31655178e+00 -3.73990022e+00 -1.19716788e+01 | 1.31655178e+00 -3.73990022e+00 -1.19716788e+01 9 -7.20079785e-01 6.24311914e+00 -1.52928143e+01 | -7.20079785e-01 6.24311914e+00 -1.52928143e+01 10 1.69107069e+01 -2.17873602e+01 1.40130434e+01 | 1.69107069e+01 -2.17873602e+01 1.40130434e+01 11 -1.75071789e+01 1.92841413e+01 1.32514498e+01 | -1.75071789e+01 1.92841413e+01 1.32514498e+01 12 1.31655178e+00 -3.73990022e+00 -1.19716788e+01 | 1.31655178e+00 -3.73990022e+00 -1.19716788e+01 13 -7.20079785e-01 6.24311914e+00 -1.52928143e+01 | -7.20079785e-01 6.24311914e+00 -1.52928143e+01 14 1.69107069e+01 -2.17873602e+01 1.40130434e+01 | 1.69107069e+01 -2.17873602e+01 1.40130434e+01 15 -1.75071789e+01 1.92841413e+01 1.32514498e+01 | -1.75071789e+01 1.92841413e+01 1.32514498e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFT (Configuration in file "config-Ni-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)) = 58.94888736219718 2^p V(r_1,...,r_N) = 58.948887362197134 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 2.75931596e+00 -3.84210669e+01 -3.02501851e+01 | 2.75931596e+00 -3.84210669e+01 -3.02501851e+01 1 1.23706914e+01 1.75917828e+01 -9.25175683e+00 | 1.23706914e+01 1.75917828e+01 -9.25175683e+00 2 -3.18321924e+01 -3.85996625e+01 1.60346443e+01 | -3.18321924e+01 -3.85996625e+01 1.60346443e+01 3 1.67021851e+01 5.94289466e+01 2.34672976e+01 | 1.67021851e+01 5.94289466e+01 2.34672976e+01 4 2.75931596e+00 -3.84210669e+01 -3.02501851e+01 | 2.75931596e+00 -3.84210669e+01 -3.02501851e+01 5 1.23706914e+01 1.75917828e+01 -9.25175683e+00 | 1.23706914e+01 1.75917828e+01 -9.25175683e+00 6 -3.18321924e+01 -3.85996625e+01 1.60346443e+01 | -3.18321924e+01 -3.85996625e+01 1.60346443e+01 7 1.67021851e+01 5.94289466e+01 2.34672976e+01 | 1.67021851e+01 5.94289466e+01 2.34672976e+01 8 2.75931596e+00 -3.84210669e+01 -3.02501851e+01 | 2.75931596e+00 -3.84210669e+01 -3.02501851e+01 9 1.23706914e+01 1.75917828e+01 -9.25175683e+00 | 1.23706914e+01 1.75917828e+01 -9.25175683e+00 10 -3.18321924e+01 -3.85996625e+01 1.60346443e+01 | -3.18321924e+01 -3.85996625e+01 1.60346443e+01 11 1.67021851e+01 5.94289466e+01 2.34672976e+01 | 1.67021851e+01 5.94289466e+01 2.34672976e+01 12 2.75931596e+00 -3.84210669e+01 -3.02501851e+01 | 2.75931596e+00 -3.84210669e+01 -3.02501851e+01 13 1.23706914e+01 1.75917828e+01 -9.25175683e+00 | 1.23706914e+01 1.75917828e+01 -9.25175683e+00 14 -3.18321924e+01 -3.85996625e+01 1.60346443e+01 | -3.18321924e+01 -3.85996625e+01 1.60346443e+01 15 1.67021851e+01 5.94289466e+01 2.34672976e+01 | 1.67021851e+01 5.94289466e+01 2.34672976e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFF (Configuration in file "config-Ni-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)) = -8.797943103261682 2^p V(r_1,...,r_N) = -8.797943103261689 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 7.39840409e+00 -5.12566214e+00 -1.35184158e+01 | 7.39840409e+00 -5.12566214e+00 -1.35184158e+01 1 1.09609474e+01 3.55878347e+00 -1.51804637e+01 | 1.09609474e+01 3.55878347e+00 -1.51804637e+01 2 -8.72483539e+00 -3.19219888e+00 1.19903686e+01 | -8.72483539e+00 -3.19219888e+00 1.19903686e+01 3 -9.63451608e+00 4.75907755e+00 1.67085109e+01 | -9.63451608e+00 4.75907755e+00 1.67085109e+01 4 7.39840409e+00 -5.12566214e+00 -1.35184158e+01 | 7.39840409e+00 -5.12566214e+00 -1.35184158e+01 5 1.09609474e+01 3.55878347e+00 -1.51804637e+01 | 1.09609474e+01 3.55878347e+00 -1.51804637e+01 6 -8.72483539e+00 -3.19219888e+00 1.19903686e+01 | -8.72483539e+00 -3.19219888e+00 1.19903686e+01 7 -9.63451608e+00 4.75907755e+00 1.67085109e+01 | -9.63451608e+00 4.75907755e+00 1.67085109e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTT (Configuration in file "config-Ni-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)) = 29.57888898458006 2^p V(r_1,...,r_N) = 29.5788889845801 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 -2.60006355e+01 -5.13555116e+00 -1.92843025e+01 | -2.60006355e+01 -5.13555116e+00 -1.92843025e+01 1 1.79541503e+01 -1.98058975e+01 -7.81804484e+00 | 1.79541503e+01 -1.98058975e+01 -7.81804484e+00 2 2.54624754e+01 1.32287854e+01 2.32845424e+01 | 2.54624754e+01 1.32287854e+01 2.32845424e+01 3 -1.74159901e+01 1.17126632e+01 3.81780488e+00 | -1.74159901e+01 1.17126632e+01 3.81780488e+00 4 -2.60006355e+01 -5.13555116e+00 -1.92843025e+01 | -2.60006355e+01 -5.13555116e+00 -1.92843025e+01 5 1.79541503e+01 -1.98058975e+01 -7.81804484e+00 | 1.79541503e+01 -1.98058975e+01 -7.81804484e+00 6 2.54624754e+01 1.32287854e+01 2.32845424e+01 | 2.54624754e+01 1.32287854e+01 2.32845424e+01 7 -1.74159901e+01 1.17126632e+01 3.81780488e+00 | -1.74159901e+01 1.17126632e+01 3.81780488e+00 8 -2.60006355e+01 -5.13555116e+00 -1.92843025e+01 | -2.60006355e+01 -5.13555116e+00 -1.92843025e+01 9 1.79541503e+01 -1.98058975e+01 -7.81804484e+00 | 1.79541503e+01 -1.98058975e+01 -7.81804484e+00 10 2.54624754e+01 1.32287854e+01 2.32845424e+01 | 2.54624754e+01 1.32287854e+01 2.32845424e+01 11 -1.74159901e+01 1.17126632e+01 3.81780488e+00 | -1.74159901e+01 1.17126632e+01 3.81780488e+00 12 -2.60006355e+01 -5.13555116e+00 -1.92843025e+01 | -2.60006355e+01 -5.13555116e+00 -1.92843025e+01 13 1.79541503e+01 -1.98058975e+01 -7.81804484e+00 | 1.79541503e+01 -1.98058975e+01 -7.81804484e+00 14 2.54624754e+01 1.32287854e+01 2.32845424e+01 | 2.54624754e+01 1.32287854e+01 2.32845424e+01 15 -1.74159901e+01 1.17126632e+01 3.81780488e+00 | -1.74159901e+01 1.17126632e+01 3.81780488e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTF (Configuration in file "config-Ni-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)) = -0.7870695401222021 2^p V(r_1,...,r_N) = -0.787069540122196 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.74787827e+00 -1.78414581e+01 -2.06390567e+01 | -9.74787827e+00 -1.78414581e+01 -2.06390567e+01 1 1.79038466e+01 6.81102841e+00 -6.75370206e+00 | 1.79038466e+01 6.81102841e+00 -6.75370206e+00 2 9.88253864e+00 1.71414155e+00 1.01998997e+01 | 9.88253864e+00 1.71414155e+00 1.01998997e+01 3 -1.80385069e+01 9.31628816e+00 1.71928590e+01 | -1.80385069e+01 9.31628816e+00 1.71928590e+01 4 -9.74787827e+00 -1.78414581e+01 -2.06390567e+01 | -9.74787827e+00 -1.78414581e+01 -2.06390567e+01 5 1.79038466e+01 6.81102841e+00 -6.75370206e+00 | 1.79038466e+01 6.81102841e+00 -6.75370206e+00 6 9.88253864e+00 1.71414155e+00 1.01998997e+01 | 9.88253864e+00 1.71414155e+00 1.01998997e+01 7 -1.80385069e+01 9.31628816e+00 1.71928590e+01 | -1.80385069e+01 9.31628816e+00 1.71928590e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FFT (Configuration in file "config-Ni-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1.4867852233876029 2^p V(r_1,...,r_N) = 1.4867852233876113 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 -1.25289738e+01 -1.97225245e+01 -8.92148530e+00 | -1.25289738e+01 -1.97225245e+01 -8.92148530e+00 1 6.73104862e+00 9.37395629e+00 -2.75194726e+00 | 6.73104862e+00 9.37395629e+00 -2.75194726e+00 2 2.48638722e+01 -1.15323338e+01 7.50855586e+00 | 2.48638722e+01 -1.15323338e+01 7.50855586e+00 3 -1.90659469e+01 2.18809021e+01 4.16487670e+00 | -1.90659469e+01 2.18809021e+01 4.16487670e+00 4 -1.25289738e+01 -1.97225245e+01 -8.92148530e+00 | -1.25289738e+01 -1.97225245e+01 -8.92148530e+00 5 6.73104862e+00 9.37395629e+00 -2.75194726e+00 | 6.73104862e+00 9.37395629e+00 -2.75194726e+00 6 2.48638722e+01 -1.15323338e+01 7.50855586e+00 | 2.48638722e+01 -1.15323338e+01 7.50855586e+00 7 -1.90659469e+01 2.18809021e+01 4.16487670e+00 | -1.90659469e+01 2.18809021e+01 4.16487670e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ni, PBC = TTT (Configuration in file "config-AlNi-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)) = 186.75466961618088 2^p V(r_1,...,r_N) = 186.75466961618056 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 1.76004167e+01 -3.44851452e+01 -3.79366929e+01 | 1.76004167e+01 -3.44851452e+01 -3.79366929e+01 1 -1.92379835e+01 -4.40663147e+01 3.94520477e+01 | -1.92379835e+01 -4.40663147e+01 3.94520477e+01 2 -1.46132209e+01 3.63023390e+01 -3.02066211e+01 | -1.46132209e+01 3.63023390e+01 -3.02066211e+01 3 1.62507877e+01 4.22491209e+01 2.86912663e+01 | 1.62507877e+01 4.22491209e+01 2.86912663e+01 4 1.76004167e+01 -3.44851452e+01 -3.79366929e+01 | 1.76004167e+01 -3.44851452e+01 -3.79366929e+01 5 -1.92379835e+01 -4.40663147e+01 3.94520477e+01 | -1.92379835e+01 -4.40663147e+01 3.94520477e+01 6 -1.46132209e+01 3.63023390e+01 -3.02066211e+01 | -1.46132209e+01 3.63023390e+01 -3.02066211e+01 7 1.62507877e+01 4.22491209e+01 2.86912663e+01 | 1.62507877e+01 4.22491209e+01 2.86912663e+01 8 1.76004167e+01 -3.44851452e+01 -3.79366929e+01 | 1.76004167e+01 -3.44851452e+01 -3.79366929e+01 9 -1.92379835e+01 -4.40663147e+01 3.94520477e+01 | -1.92379835e+01 -4.40663147e+01 3.94520477e+01 10 -1.46132209e+01 3.63023390e+01 -3.02066211e+01 | -1.46132209e+01 3.63023390e+01 -3.02066211e+01 11 1.62507877e+01 4.22491209e+01 2.86912663e+01 | 1.62507877e+01 4.22491209e+01 2.86912663e+01 12 1.76004167e+01 -3.44851452e+01 -3.79366929e+01 | 1.76004167e+01 -3.44851452e+01 -3.79366929e+01 13 -1.92379835e+01 -4.40663147e+01 3.94520477e+01 | -1.92379835e+01 -4.40663147e+01 3.94520477e+01 14 -1.46132209e+01 3.63023390e+01 -3.02066211e+01 | -1.46132209e+01 3.63023390e+01 -3.02066211e+01 15 1.62507877e+01 4.22491209e+01 2.86912663e+01 | 1.62507877e+01 4.22491209e+01 2.86912663e+01 16 1.76004167e+01 -3.44851452e+01 -3.79366929e+01 | 1.76004167e+01 -3.44851452e+01 -3.79366929e+01 17 -1.92379835e+01 -4.40663147e+01 3.94520477e+01 | -1.92379835e+01 -4.40663147e+01 3.94520477e+01 18 -1.46132209e+01 3.63023390e+01 -3.02066211e+01 | -1.46132209e+01 3.63023390e+01 -3.02066211e+01 19 1.62507877e+01 4.22491209e+01 2.86912663e+01 | 1.62507877e+01 4.22491209e+01 2.86912663e+01 20 1.76004167e+01 -3.44851452e+01 -3.79366929e+01 | 1.76004167e+01 -3.44851452e+01 -3.79366929e+01 21 -1.92379835e+01 -4.40663147e+01 3.94520477e+01 | -1.92379835e+01 -4.40663147e+01 3.94520477e+01 22 -1.46132209e+01 3.63023390e+01 -3.02066211e+01 | -1.46132209e+01 3.63023390e+01 -3.02066211e+01 23 1.62507877e+01 4.22491209e+01 2.86912663e+01 | 1.62507877e+01 4.22491209e+01 2.86912663e+01 24 1.76004167e+01 -3.44851452e+01 -3.79366929e+01 | 1.76004167e+01 -3.44851452e+01 -3.79366929e+01 25 -1.92379835e+01 -4.40663147e+01 3.94520477e+01 | -1.92379835e+01 -4.40663147e+01 3.94520477e+01 26 -1.46132209e+01 3.63023390e+01 -3.02066211e+01 | -1.46132209e+01 3.63023390e+01 -3.02066211e+01 27 1.62507877e+01 4.22491209e+01 2.86912663e+01 | 1.62507877e+01 4.22491209e+01 2.86912663e+01 28 1.76004167e+01 -3.44851452e+01 -3.79366929e+01 | 1.76004167e+01 -3.44851452e+01 -3.79366929e+01 29 -1.92379835e+01 -4.40663147e+01 3.94520477e+01 | -1.92379835e+01 -4.40663147e+01 3.94520477e+01 30 -1.46132209e+01 3.63023390e+01 -3.02066211e+01 | -1.46132209e+01 3.63023390e+01 -3.02066211e+01 31 1.62507877e+01 4.22491209e+01 2.86912663e+01 | 1.62507877e+01 4.22491209e+01 2.86912663e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ni, PBC = TTF (Configuration in file "config-AlNi-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)) = 25.617559988891536 2^p V(r_1,...,r_N) = 25.617559988891568 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 2.10938107e+01 1.40179924e+01 -1.85119123e+01 | 2.10938107e+01 1.40179924e+01 -1.85119123e+01 1 -3.47806111e+01 -6.31889135e+00 -2.27322619e+01 | -3.47806111e+01 -6.31889135e+00 -2.27322619e+01 2 -6.54887530e+00 -1.43250982e+00 8.05632053e+00 | -6.54887530e+00 -1.43250982e+00 8.05632053e+00 3 2.02356756e+01 -6.26659126e+00 3.31878536e+01 | 2.02356756e+01 -6.26659126e+00 3.31878536e+01 4 2.10938107e+01 1.40179924e+01 -1.85119123e+01 | 2.10938107e+01 1.40179924e+01 -1.85119123e+01 5 -3.47806111e+01 -6.31889135e+00 -2.27322619e+01 | -3.47806111e+01 -6.31889135e+00 -2.27322619e+01 6 -6.54887530e+00 -1.43250982e+00 8.05632053e+00 | -6.54887530e+00 -1.43250982e+00 8.05632053e+00 7 2.02356756e+01 -6.26659126e+00 3.31878536e+01 | 2.02356756e+01 -6.26659126e+00 3.31878536e+01 8 2.10938107e+01 1.40179924e+01 -1.85119123e+01 | 2.10938107e+01 1.40179924e+01 -1.85119123e+01 9 -3.47806111e+01 -6.31889135e+00 -2.27322619e+01 | -3.47806111e+01 -6.31889135e+00 -2.27322619e+01 10 -6.54887530e+00 -1.43250982e+00 8.05632053e+00 | -6.54887530e+00 -1.43250982e+00 8.05632053e+00 11 2.02356756e+01 -6.26659126e+00 3.31878536e+01 | 2.02356756e+01 -6.26659126e+00 3.31878536e+01 12 2.10938107e+01 1.40179924e+01 -1.85119123e+01 | 2.10938107e+01 1.40179924e+01 -1.85119123e+01 13 -3.47806111e+01 -6.31889135e+00 -2.27322619e+01 | -3.47806111e+01 -6.31889135e+00 -2.27322619e+01 14 -6.54887530e+00 -1.43250982e+00 8.05632053e+00 | -6.54887530e+00 -1.43250982e+00 8.05632053e+00 15 2.02356756e+01 -6.26659126e+00 3.31878536e+01 | 2.02356756e+01 -6.26659126e+00 3.31878536e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ni, PBC = TFT (Configuration in file "config-AlNi-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)) = 8.271712840968544 2^p V(r_1,...,r_N) = 8.271712840968592 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 1.09639366e+01 -1.42654369e+01 -1.44841879e+01 | 1.09639366e+01 -1.42654369e+01 -1.44841879e+01 1 1.25221666e+01 1.86770074e+01 -8.12867053e+00 | 1.25221666e+01 1.86770074e+01 -8.12867053e+00 2 -3.43073854e+00 -1.93253380e+01 1.61081206e+01 | -3.43073854e+00 -1.93253380e+01 1.61081206e+01 3 -2.00553646e+01 1.49137676e+01 6.50473787e+00 | -2.00553646e+01 1.49137676e+01 6.50473787e+00 4 1.09639366e+01 -1.42654369e+01 -1.44841879e+01 | 1.09639366e+01 -1.42654369e+01 -1.44841879e+01 5 1.25221666e+01 1.86770074e+01 -8.12867053e+00 | 1.25221666e+01 1.86770074e+01 -8.12867053e+00 6 -3.43073854e+00 -1.93253380e+01 1.61081206e+01 | -3.43073854e+00 -1.93253380e+01 1.61081206e+01 7 -2.00553646e+01 1.49137676e+01 6.50473787e+00 | -2.00553646e+01 1.49137676e+01 6.50473787e+00 8 1.09639366e+01 -1.42654369e+01 -1.44841879e+01 | 1.09639366e+01 -1.42654369e+01 -1.44841879e+01 9 1.25221666e+01 1.86770074e+01 -8.12867053e+00 | 1.25221666e+01 1.86770074e+01 -8.12867053e+00 10 -3.43073854e+00 -1.93253380e+01 1.61081206e+01 | -3.43073854e+00 -1.93253380e+01 1.61081206e+01 11 -2.00553646e+01 1.49137676e+01 6.50473787e+00 | -2.00553646e+01 1.49137676e+01 6.50473787e+00 12 1.09639366e+01 -1.42654369e+01 -1.44841879e+01 | 1.09639366e+01 -1.42654369e+01 -1.44841879e+01 13 1.25221666e+01 1.86770074e+01 -8.12867053e+00 | 1.25221666e+01 1.86770074e+01 -8.12867053e+00 14 -3.43073854e+00 -1.93253380e+01 1.61081206e+01 | -3.43073854e+00 -1.93253380e+01 1.61081206e+01 15 -2.00553646e+01 1.49137676e+01 6.50473787e+00 | -2.00553646e+01 1.49137676e+01 6.50473787e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ni, PBC = TFF (Configuration in file "config-AlNi-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)) = 8.757179971614322 2^p V(r_1,...,r_N) = 8.757179971614338 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 -1.78300673e+01 -2.52914137e+01 -2.04988911e+01 | -1.78300673e+01 -2.52914137e+01 -2.04988911e+01 1 2.31264775e+01 1.99635398e+01 -1.32460952e+01 | 2.31264775e+01 1.99635398e+01 -1.32460952e+01 2 1.06050260e+01 -1.23548764e+01 1.40983621e+01 | 1.06050260e+01 -1.23548764e+01 1.40983621e+01 3 -1.59014361e+01 1.76827503e+01 1.96466243e+01 | -1.59014361e+01 1.76827503e+01 1.96466243e+01 4 -1.78300673e+01 -2.52914137e+01 -2.04988911e+01 | -1.78300673e+01 -2.52914137e+01 -2.04988911e+01 5 2.31264775e+01 1.99635398e+01 -1.32460952e+01 | 2.31264775e+01 1.99635398e+01 -1.32460952e+01 6 1.06050260e+01 -1.23548764e+01 1.40983621e+01 | 1.06050260e+01 -1.23548764e+01 1.40983621e+01 7 -1.59014361e+01 1.76827503e+01 1.96466243e+01 | -1.59014361e+01 1.76827503e+01 1.96466243e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ni, PBC = FTT (Configuration in file "config-AlNi-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)) = 0.7327803031231186 2^p V(r_1,...,r_N) = 0.7327803031231205 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 -1.10293190e+01 -7.23139442e+00 -5.76565149e+00 | -1.10293190e+01 -7.23139442e+00 -5.76565149e+00 1 1.71394208e+01 -5.30150996e+00 4.20470590e+00 | 1.71394208e+01 -5.30150996e+00 4.20470590e+00 2 1.01857329e+01 8.63931615e+00 6.28308827e+00 | 1.01857329e+01 8.63931615e+00 6.28308827e+00 3 -1.62958348e+01 3.89358824e+00 -4.72214268e+00 | -1.62958348e+01 3.89358824e+00 -4.72214268e+00 4 -1.10293190e+01 -7.23139442e+00 -5.76565149e+00 | -1.10293190e+01 -7.23139442e+00 -5.76565149e+00 5 1.71394208e+01 -5.30150996e+00 4.20470590e+00 | 1.71394208e+01 -5.30150996e+00 4.20470590e+00 6 1.01857329e+01 8.63931615e+00 6.28308827e+00 | 1.01857329e+01 8.63931615e+00 6.28308827e+00 7 -1.62958348e+01 3.89358824e+00 -4.72214268e+00 | -1.62958348e+01 3.89358824e+00 -4.72214268e+00 8 -1.10293190e+01 -7.23139442e+00 -5.76565149e+00 | -1.10293190e+01 -7.23139442e+00 -5.76565149e+00 9 1.71394208e+01 -5.30150996e+00 4.20470590e+00 | 1.71394208e+01 -5.30150996e+00 4.20470590e+00 10 1.01857329e+01 8.63931615e+00 6.28308827e+00 | 1.01857329e+01 8.63931615e+00 6.28308827e+00 11 -1.62958348e+01 3.89358824e+00 -4.72214268e+00 | -1.62958348e+01 3.89358824e+00 -4.72214268e+00 12 -1.10293190e+01 -7.23139442e+00 -5.76565149e+00 | -1.10293190e+01 -7.23139442e+00 -5.76565149e+00 13 1.71394208e+01 -5.30150996e+00 4.20470590e+00 | 1.71394208e+01 -5.30150996e+00 4.20470590e+00 14 1.01857329e+01 8.63931615e+00 6.28308827e+00 | 1.01857329e+01 8.63931615e+00 6.28308827e+00 15 -1.62958348e+01 3.89358824e+00 -4.72214268e+00 | -1.62958348e+01 3.89358824e+00 -4.72214268e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ni, PBC = FTF (Configuration in file "config-AlNi-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)) = -0.0024496773584628435 2^p V(r_1,...,r_N) = -0.0024496773584610984 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 -1.84785358e+01 4.70372748e+00 -1.81694396e+01 | -1.84785358e+01 4.70372748e+00 -1.81694396e+01 1 1.41148616e+01 -8.87824132e+00 -8.98181783e+00 | 1.41148616e+01 -8.87824132e+00 -8.98181783e+00 2 1.57127793e+01 -1.98803998e+00 1.61201256e+01 | 1.57127793e+01 -1.98803998e+00 1.61201256e+01 3 -1.13491052e+01 6.16255382e+00 1.10311318e+01 | -1.13491052e+01 6.16255382e+00 1.10311318e+01 4 -1.84785358e+01 4.70372748e+00 -1.81694396e+01 | -1.84785358e+01 4.70372748e+00 -1.81694396e+01 5 1.41148616e+01 -8.87824132e+00 -8.98181783e+00 | 1.41148616e+01 -8.87824132e+00 -8.98181783e+00 6 1.57127793e+01 -1.98803998e+00 1.61201256e+01 | 1.57127793e+01 -1.98803998e+00 1.61201256e+01 7 -1.13491052e+01 6.16255382e+00 1.10311318e+01 | -1.13491052e+01 6.16255382e+00 1.10311318e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ni, PBC = FFT (Configuration in file "config-AlNi-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)) = 44.032111881566635 2^p V(r_1,...,r_N) = 44.032111881566635 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 -4.12602311e+01 -2.90974296e+01 8.69310972e+00 | -4.12602311e+01 -2.90974296e+01 8.69310972e+00 1 3.72714033e+01 3.26161267e+01 1.09025695e+01 | 3.72714033e+01 3.26161267e+01 1.09025695e+01 2 3.29568747e+01 -2.80844947e+01 -1.34566858e+01 | 3.29568747e+01 -2.80844947e+01 -1.34566858e+01 3 -2.89680469e+01 2.45657975e+01 -6.13899349e+00 | -2.89680469e+01 2.45657975e+01 -6.13899349e+00 4 -4.12602311e+01 -2.90974296e+01 8.69310972e+00 | -4.12602311e+01 -2.90974296e+01 8.69310972e+00 5 3.72714033e+01 3.26161267e+01 1.09025695e+01 | 3.72714033e+01 3.26161267e+01 1.09025695e+01 6 3.29568747e+01 -2.80844947e+01 -1.34566858e+01 | 3.29568747e+01 -2.80844947e+01 -1.34566858e+01 7 -2.89680469e+01 2.45657975e+01 -6.13899349e+00 | -2.89680469e+01 2.45657975e+01 -6.13899349e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute. === Verification check vc-periodicity-support end (2021-02-04 22:01:09) ===