!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_KimSeolJi_2017_PtAl__MO_793141037706_001 Supported species : Al Pt 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)) = 157.89301819259018 2^p V(r_1,...,r_N) = 157.8930181925899 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 1.28905414e+01 -1.37420439e+01 -2.08827967e+00 | 1.28905414e+01 -1.37420439e+01 -2.08827967e+00 1 -2.13285357e+01 9.29450259e+00 -6.44641565e+00 | -2.13285357e+01 9.29450259e+00 -6.44641565e+00 2 -3.20842931e+00 -1.52798212e+00 -2.80594817e+00 | -3.20842931e+00 -1.52798212e+00 -2.80594817e+00 3 1.16464236e+01 5.97552346e+00 1.13406435e+01 | 1.16464236e+01 5.97552346e+00 1.13406435e+01 4 1.28905414e+01 -1.37420439e+01 -2.08827967e+00 | 1.28905414e+01 -1.37420439e+01 -2.08827967e+00 5 -2.13285357e+01 9.29450259e+00 -6.44641565e+00 | -2.13285357e+01 9.29450259e+00 -6.44641565e+00 6 -3.20842931e+00 -1.52798212e+00 -2.80594817e+00 | -3.20842931e+00 -1.52798212e+00 -2.80594817e+00 7 1.16464236e+01 5.97552346e+00 1.13406435e+01 | 1.16464236e+01 5.97552346e+00 1.13406435e+01 8 1.28905414e+01 -1.37420439e+01 -2.08827967e+00 | 1.28905414e+01 -1.37420439e+01 -2.08827967e+00 9 -2.13285357e+01 9.29450259e+00 -6.44641565e+00 | -2.13285357e+01 9.29450259e+00 -6.44641565e+00 10 -3.20842931e+00 -1.52798212e+00 -2.80594817e+00 | -3.20842931e+00 -1.52798212e+00 -2.80594817e+00 11 1.16464236e+01 5.97552346e+00 1.13406435e+01 | 1.16464236e+01 5.97552346e+00 1.13406435e+01 12 1.28905414e+01 -1.37420439e+01 -2.08827967e+00 | 1.28905414e+01 -1.37420439e+01 -2.08827967e+00 13 -2.13285357e+01 9.29450259e+00 -6.44641565e+00 | -2.13285357e+01 9.29450259e+00 -6.44641565e+00 14 -3.20842931e+00 -1.52798212e+00 -2.80594817e+00 | -3.20842931e+00 -1.52798212e+00 -2.80594817e+00 15 1.16464236e+01 5.97552346e+00 1.13406435e+01 | 1.16464236e+01 5.97552346e+00 1.13406435e+01 16 1.28905414e+01 -1.37420439e+01 -2.08827967e+00 | 1.28905414e+01 -1.37420439e+01 -2.08827967e+00 17 -2.13285357e+01 9.29450259e+00 -6.44641565e+00 | -2.13285357e+01 9.29450259e+00 -6.44641565e+00 18 -3.20842931e+00 -1.52798212e+00 -2.80594817e+00 | -3.20842931e+00 -1.52798212e+00 -2.80594817e+00 19 1.16464236e+01 5.97552346e+00 1.13406435e+01 | 1.16464236e+01 5.97552346e+00 1.13406435e+01 20 1.28905414e+01 -1.37420439e+01 -2.08827967e+00 | 1.28905414e+01 -1.37420439e+01 -2.08827967e+00 21 -2.13285357e+01 9.29450259e+00 -6.44641565e+00 | -2.13285357e+01 9.29450259e+00 -6.44641565e+00 22 -3.20842931e+00 -1.52798212e+00 -2.80594817e+00 | -3.20842931e+00 -1.52798212e+00 -2.80594817e+00 23 1.16464236e+01 5.97552346e+00 1.13406435e+01 | 1.16464236e+01 5.97552346e+00 1.13406435e+01 24 1.28905414e+01 -1.37420439e+01 -2.08827967e+00 | 1.28905414e+01 -1.37420439e+01 -2.08827967e+00 25 -2.13285357e+01 9.29450259e+00 -6.44641565e+00 | -2.13285357e+01 9.29450259e+00 -6.44641565e+00 26 -3.20842931e+00 -1.52798212e+00 -2.80594817e+00 | -3.20842931e+00 -1.52798212e+00 -2.80594817e+00 27 1.16464236e+01 5.97552346e+00 1.13406435e+01 | 1.16464236e+01 5.97552346e+00 1.13406435e+01 28 1.28905414e+01 -1.37420439e+01 -2.08827967e+00 | 1.28905414e+01 -1.37420439e+01 -2.08827967e+00 29 -2.13285357e+01 9.29450259e+00 -6.44641565e+00 | -2.13285357e+01 9.29450259e+00 -6.44641565e+00 30 -3.20842931e+00 -1.52798212e+00 -2.80594817e+00 | -3.20842931e+00 -1.52798212e+00 -2.80594817e+00 31 1.16464236e+01 5.97552346e+00 1.13406435e+01 | 1.16464236e+01 5.97552346e+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)) = 82.49583714626083 2^p V(r_1,...,r_N) = 82.4958371462609 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 2.11313137e+01 2.32806439e+01 -2.02860716e+01 | 2.11313137e+01 2.32806439e+01 -2.02860716e+01 1 -2.86912555e+01 -1.66407958e+01 -2.42802364e+01 | -2.86912555e+01 -1.66407958e+01 -2.42802364e+01 2 -1.30962657e+01 -6.78993927e+00 1.69304139e+01 | -1.30962657e+01 -6.78993927e+00 1.69304139e+01 3 2.06562075e+01 1.50091161e-01 2.76358941e+01 | 2.06562075e+01 1.50091161e-01 2.76358941e+01 4 2.11313137e+01 2.32806439e+01 -2.02860716e+01 | 2.11313137e+01 2.32806439e+01 -2.02860716e+01 5 -2.86912555e+01 -1.66407958e+01 -2.42802364e+01 | -2.86912555e+01 -1.66407958e+01 -2.42802364e+01 6 -1.30962657e+01 -6.78993927e+00 1.69304139e+01 | -1.30962657e+01 -6.78993927e+00 1.69304139e+01 7 2.06562075e+01 1.50091161e-01 2.76358941e+01 | 2.06562075e+01 1.50091161e-01 2.76358941e+01 8 2.11313137e+01 2.32806439e+01 -2.02860716e+01 | 2.11313137e+01 2.32806439e+01 -2.02860716e+01 9 -2.86912555e+01 -1.66407958e+01 -2.42802364e+01 | -2.86912555e+01 -1.66407958e+01 -2.42802364e+01 10 -1.30962657e+01 -6.78993927e+00 1.69304139e+01 | -1.30962657e+01 -6.78993927e+00 1.69304139e+01 11 2.06562075e+01 1.50091161e-01 2.76358941e+01 | 2.06562075e+01 1.50091161e-01 2.76358941e+01 12 2.11313137e+01 2.32806439e+01 -2.02860716e+01 | 2.11313137e+01 2.32806439e+01 -2.02860716e+01 13 -2.86912555e+01 -1.66407958e+01 -2.42802364e+01 | -2.86912555e+01 -1.66407958e+01 -2.42802364e+01 14 -1.30962657e+01 -6.78993927e+00 1.69304139e+01 | -1.30962657e+01 -6.78993927e+00 1.69304139e+01 15 2.06562075e+01 1.50091161e-01 2.76358941e+01 | 2.06562075e+01 1.50091161e-01 2.76358941e+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)) = 70.92099047060606 2^p V(r_1,...,r_N) = 70.92099047060597 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 1.32877078e+01 -2.15583149e+01 -1.17334538e+01 | 1.32877078e+01 -2.15583149e+01 -1.17334538e+01 1 -1.55247027e+01 2.12418954e+01 -3.49418457e+00 | -1.55247027e+01 2.12418954e+01 -3.49418457e+00 2 -1.50706752e+01 -2.43378329e+01 6.93570096e+00 | -1.50706752e+01 -2.43378329e+01 6.93570096e+00 3 1.73076701e+01 2.46542524e+01 8.29193741e+00 | 1.73076701e+01 2.46542524e+01 8.29193741e+00 4 1.32877078e+01 -2.15583149e+01 -1.17334538e+01 | 1.32877078e+01 -2.15583149e+01 -1.17334538e+01 5 -1.55247027e+01 2.12418954e+01 -3.49418457e+00 | -1.55247027e+01 2.12418954e+01 -3.49418457e+00 6 -1.50706752e+01 -2.43378329e+01 6.93570096e+00 | -1.50706752e+01 -2.43378329e+01 6.93570096e+00 7 1.73076701e+01 2.46542524e+01 8.29193741e+00 | 1.73076701e+01 2.46542524e+01 8.29193741e+00 8 1.32877078e+01 -2.15583149e+01 -1.17334538e+01 | 1.32877078e+01 -2.15583149e+01 -1.17334538e+01 9 -1.55247027e+01 2.12418954e+01 -3.49418457e+00 | -1.55247027e+01 2.12418954e+01 -3.49418457e+00 10 -1.50706752e+01 -2.43378329e+01 6.93570096e+00 | -1.50706752e+01 -2.43378329e+01 6.93570096e+00 11 1.73076701e+01 2.46542524e+01 8.29193741e+00 | 1.73076701e+01 2.46542524e+01 8.29193741e+00 12 1.32877078e+01 -2.15583149e+01 -1.17334538e+01 | 1.32877078e+01 -2.15583149e+01 -1.17334538e+01 13 -1.55247027e+01 2.12418954e+01 -3.49418457e+00 | -1.55247027e+01 2.12418954e+01 -3.49418457e+00 14 -1.50706752e+01 -2.43378329e+01 6.93570096e+00 | -1.50706752e+01 -2.43378329e+01 6.93570096e+00 15 1.73076701e+01 2.46542524e+01 8.29193741e+00 | 1.73076701e+01 2.46542524e+01 8.29193741e+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)) = 24.106911578636474 2^p V(r_1,...,r_N) = 24.10691157863648 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 1.08409694e+01 -2.23078817e+01 -1.68401892e+01 | 1.08409694e+01 -2.23078817e+01 -1.68401892e+01 1 -1.34555286e+01 2.05549933e+01 -1.58813709e+01 | -1.34555286e+01 2.05549933e+01 -1.58813709e+01 2 -1.13895197e+01 -1.78687081e+01 1.78967125e+01 | -1.13895197e+01 -1.78687081e+01 1.78967125e+01 3 1.40040789e+01 1.96215964e+01 1.48248477e+01 | 1.40040789e+01 1.96215964e+01 1.48248477e+01 4 1.08409694e+01 -2.23078817e+01 -1.68401892e+01 | 1.08409694e+01 -2.23078817e+01 -1.68401892e+01 5 -1.34555286e+01 2.05549933e+01 -1.58813709e+01 | -1.34555286e+01 2.05549933e+01 -1.58813709e+01 6 -1.13895197e+01 -1.78687081e+01 1.78967125e+01 | -1.13895197e+01 -1.78687081e+01 1.78967125e+01 7 1.40040789e+01 1.96215964e+01 1.48248477e+01 | 1.40040789e+01 1.96215964e+01 1.48248477e+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)) = 71.1289836468599 2^p V(r_1,...,r_N) = 71.12898364686002 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 -1.75945994e+01 2.36652139e-01 -4.79310888e+00 | -1.75945994e+01 2.36652139e-01 -4.79310888e+00 1 1.78149203e+01 -1.70812107e+01 1.10231234e+01 | 1.78149203e+01 -1.70812107e+01 1.10231234e+01 2 1.93131690e+01 1.85043376e+01 -1.72580795e+01 | 1.93131690e+01 1.85043376e+01 -1.72580795e+01 3 -1.95334899e+01 -1.65977903e+00 1.10280650e+01 | -1.95334899e+01 -1.65977903e+00 1.10280650e+01 4 -1.75945994e+01 2.36652139e-01 -4.79310888e+00 | -1.75945994e+01 2.36652139e-01 -4.79310888e+00 5 1.78149203e+01 -1.70812107e+01 1.10231234e+01 | 1.78149203e+01 -1.70812107e+01 1.10231234e+01 6 1.93131690e+01 1.85043376e+01 -1.72580795e+01 | 1.93131690e+01 1.85043376e+01 -1.72580795e+01 7 -1.95334899e+01 -1.65977903e+00 1.10280650e+01 | -1.95334899e+01 -1.65977903e+00 1.10280650e+01 8 -1.75945994e+01 2.36652139e-01 -4.79310888e+00 | -1.75945994e+01 2.36652139e-01 -4.79310888e+00 9 1.78149203e+01 -1.70812107e+01 1.10231234e+01 | 1.78149203e+01 -1.70812107e+01 1.10231234e+01 10 1.93131690e+01 1.85043376e+01 -1.72580795e+01 | 1.93131690e+01 1.85043376e+01 -1.72580795e+01 11 -1.95334899e+01 -1.65977903e+00 1.10280650e+01 | -1.95334899e+01 -1.65977903e+00 1.10280650e+01 12 -1.75945994e+01 2.36652139e-01 -4.79310888e+00 | -1.75945994e+01 2.36652139e-01 -4.79310888e+00 13 1.78149203e+01 -1.70812107e+01 1.10231234e+01 | 1.78149203e+01 -1.70812107e+01 1.10231234e+01 14 1.93131690e+01 1.85043376e+01 -1.72580795e+01 | 1.93131690e+01 1.85043376e+01 -1.72580795e+01 15 -1.95334899e+01 -1.65977903e+00 1.10280650e+01 | -1.95334899e+01 -1.65977903e+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)) = 31.698695456850007 2^p V(r_1,...,r_N) = 31.69869545684999 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 -2.63495681e+01 -5.88460141e-01 -2.22191702e+01 | -2.63495681e+01 -5.88460141e-01 -2.22191702e+01 1 1.90733669e+01 6.37043251e+00 -1.87738100e+01 | 1.90733669e+01 6.37043251e+00 -1.87738100e+01 2 2.51677516e+01 -1.58684153e-01 2.23247303e+01 | 2.51677516e+01 -1.58684153e-01 2.23247303e+01 3 -1.78915504e+01 -5.62328821e+00 1.86682500e+01 | -1.78915504e+01 -5.62328821e+00 1.86682500e+01 4 -2.63495681e+01 -5.88460141e-01 -2.22191702e+01 | -2.63495681e+01 -5.88460141e-01 -2.22191702e+01 5 1.90733669e+01 6.37043251e+00 -1.87738100e+01 | 1.90733669e+01 6.37043251e+00 -1.87738100e+01 6 2.51677516e+01 -1.58684153e-01 2.23247303e+01 | 2.51677516e+01 -1.58684153e-01 2.23247303e+01 7 -1.78915504e+01 -5.62328821e+00 1.86682500e+01 | -1.78915504e+01 -5.62328821e+00 1.86682500e+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)) = 51.46600570365805 2^p V(r_1,...,r_N) = 51.466005703658034 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 -2.49645913e+01 -2.28675378e+01 1.34835456e+01 | -2.49645913e+01 -2.28675378e+01 1.34835456e+01 1 2.54102275e+01 2.14912054e+01 -1.39774684e+01 | 2.54102275e+01 2.14912054e+01 -1.39774684e+01 2 3.30996398e+01 -2.48918000e+01 -3.46026728e+00 | 3.30996398e+01 -2.48918000e+01 -3.46026728e+00 3 -3.35452760e+01 2.62681324e+01 3.95419009e+00 | -3.35452760e+01 2.62681324e+01 3.95419009e+00 4 -2.49645913e+01 -2.28675378e+01 1.34835456e+01 | -2.49645913e+01 -2.28675378e+01 1.34835456e+01 5 2.54102275e+01 2.14912054e+01 -1.39774684e+01 | 2.54102275e+01 2.14912054e+01 -1.39774684e+01 6 3.30996398e+01 -2.48918000e+01 -3.46026728e+00 | 3.30996398e+01 -2.48918000e+01 -3.46026728e+00 7 -3.35452760e+01 2.62681324e+01 3.95419009e+00 | -3.35452760e+01 2.62681324e+01 3.95419009e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TTT (Configuration in file "config-Pt-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)) = 870.0401304686891 2^p V(r_1,...,r_N) = 870.0401304686881 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.50848154e+00 -8.45707600e+01 -1.00886512e+02 | 8.50848154e+00 -8.45707600e+01 -1.00886512e+02 1 8.48438293e+00 4.77409178e+01 -3.48834520e+01 | 8.48438293e+00 4.77409178e+01 -3.48834520e+01 2 6.15428710e+00 -3.91206961e+01 4.78062539e+01 | 6.15428710e+00 -3.91206961e+01 4.78062539e+01 3 -2.31471516e+01 7.59505383e+01 8.79637103e+01 | -2.31471516e+01 7.59505383e+01 8.79637103e+01 4 8.50848154e+00 -8.45707600e+01 -1.00886512e+02 | 8.50848154e+00 -8.45707600e+01 -1.00886512e+02 5 8.48438293e+00 4.77409178e+01 -3.48834520e+01 | 8.48438293e+00 4.77409178e+01 -3.48834520e+01 6 6.15428710e+00 -3.91206961e+01 4.78062539e+01 | 6.15428710e+00 -3.91206961e+01 4.78062539e+01 7 -2.31471516e+01 7.59505383e+01 8.79637103e+01 | -2.31471516e+01 7.59505383e+01 8.79637103e+01 8 8.50848154e+00 -8.45707600e+01 -1.00886512e+02 | 8.50848154e+00 -8.45707600e+01 -1.00886512e+02 9 8.48438293e+00 4.77409178e+01 -3.48834520e+01 | 8.48438293e+00 4.77409178e+01 -3.48834520e+01 10 6.15428710e+00 -3.91206961e+01 4.78062539e+01 | 6.15428710e+00 -3.91206961e+01 4.78062539e+01 11 -2.31471516e+01 7.59505383e+01 8.79637103e+01 | -2.31471516e+01 7.59505383e+01 8.79637103e+01 12 8.50848154e+00 -8.45707600e+01 -1.00886512e+02 | 8.50848154e+00 -8.45707600e+01 -1.00886512e+02 13 8.48438293e+00 4.77409178e+01 -3.48834520e+01 | 8.48438293e+00 4.77409178e+01 -3.48834520e+01 14 6.15428710e+00 -3.91206961e+01 4.78062539e+01 | 6.15428710e+00 -3.91206961e+01 4.78062539e+01 15 -2.31471516e+01 7.59505383e+01 8.79637103e+01 | -2.31471516e+01 7.59505383e+01 8.79637103e+01 16 8.50848154e+00 -8.45707600e+01 -1.00886512e+02 | 8.50848154e+00 -8.45707600e+01 -1.00886512e+02 17 8.48438293e+00 4.77409178e+01 -3.48834520e+01 | 8.48438293e+00 4.77409178e+01 -3.48834520e+01 18 6.15428710e+00 -3.91206961e+01 4.78062539e+01 | 6.15428710e+00 -3.91206961e+01 4.78062539e+01 19 -2.31471516e+01 7.59505383e+01 8.79637103e+01 | -2.31471516e+01 7.59505383e+01 8.79637103e+01 20 8.50848154e+00 -8.45707600e+01 -1.00886512e+02 | 8.50848154e+00 -8.45707600e+01 -1.00886512e+02 21 8.48438293e+00 4.77409178e+01 -3.48834520e+01 | 8.48438293e+00 4.77409178e+01 -3.48834520e+01 22 6.15428710e+00 -3.91206961e+01 4.78062539e+01 | 6.15428710e+00 -3.91206961e+01 4.78062539e+01 23 -2.31471516e+01 7.59505383e+01 8.79637103e+01 | -2.31471516e+01 7.59505383e+01 8.79637103e+01 24 8.50848154e+00 -8.45707600e+01 -1.00886512e+02 | 8.50848154e+00 -8.45707600e+01 -1.00886512e+02 25 8.48438293e+00 4.77409178e+01 -3.48834520e+01 | 8.48438293e+00 4.77409178e+01 -3.48834520e+01 26 6.15428710e+00 -3.91206961e+01 4.78062539e+01 | 6.15428710e+00 -3.91206961e+01 4.78062539e+01 27 -2.31471516e+01 7.59505383e+01 8.79637103e+01 | -2.31471516e+01 7.59505383e+01 8.79637103e+01 28 8.50848154e+00 -8.45707600e+01 -1.00886512e+02 | 8.50848154e+00 -8.45707600e+01 -1.00886512e+02 29 8.48438293e+00 4.77409178e+01 -3.48834520e+01 | 8.48438293e+00 4.77409178e+01 -3.48834520e+01 30 6.15428710e+00 -3.91206961e+01 4.78062539e+01 | 6.15428710e+00 -3.91206961e+01 4.78062539e+01 31 -2.31471516e+01 7.59505383e+01 8.79637103e+01 | -2.31471516e+01 7.59505383e+01 8.79637103e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TTF (Configuration in file "config-Pt-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)) = 299.15100216708623 2^p V(r_1,...,r_N) = 299.1510021670861 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 5.82603475e+01 -7.06294505e+01 -8.28570444e+01 | 5.82603475e+01 -7.06294505e+01 -8.28570444e+01 1 -5.16292210e+01 6.19569184e+01 -8.06496429e+01 | -5.16292210e+01 6.19569184e+01 -8.06496429e+01 2 -2.47866042e+01 -2.66104706e+01 8.15673688e+01 | -2.47866042e+01 -2.66104706e+01 8.15673688e+01 3 1.81554777e+01 3.52830027e+01 8.19393185e+01 | 1.81554777e+01 3.52830027e+01 8.19393185e+01 4 5.82603475e+01 -7.06294505e+01 -8.28570444e+01 | 5.82603475e+01 -7.06294505e+01 -8.28570444e+01 5 -5.16292210e+01 6.19569184e+01 -8.06496429e+01 | -5.16292210e+01 6.19569184e+01 -8.06496429e+01 6 -2.47866042e+01 -2.66104706e+01 8.15673688e+01 | -2.47866042e+01 -2.66104706e+01 8.15673688e+01 7 1.81554777e+01 3.52830027e+01 8.19393185e+01 | 1.81554777e+01 3.52830027e+01 8.19393185e+01 8 5.82603475e+01 -7.06294505e+01 -8.28570444e+01 | 5.82603475e+01 -7.06294505e+01 -8.28570444e+01 9 -5.16292210e+01 6.19569184e+01 -8.06496429e+01 | -5.16292210e+01 6.19569184e+01 -8.06496429e+01 10 -2.47866042e+01 -2.66104706e+01 8.15673688e+01 | -2.47866042e+01 -2.66104706e+01 8.15673688e+01 11 1.81554777e+01 3.52830027e+01 8.19393185e+01 | 1.81554777e+01 3.52830027e+01 8.19393185e+01 12 5.82603475e+01 -7.06294505e+01 -8.28570444e+01 | 5.82603475e+01 -7.06294505e+01 -8.28570444e+01 13 -5.16292210e+01 6.19569184e+01 -8.06496429e+01 | -5.16292210e+01 6.19569184e+01 -8.06496429e+01 14 -2.47866042e+01 -2.66104706e+01 8.15673688e+01 | -2.47866042e+01 -2.66104706e+01 8.15673688e+01 15 1.81554777e+01 3.52830027e+01 8.19393185e+01 | 1.81554777e+01 3.52830027e+01 8.19393185e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TFT (Configuration in file "config-Pt-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)) = 548.0895818768465 2^p V(r_1,...,r_N) = 548.089581876847 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 1.50055640e+02 -1.64310320e+02 2.49619039e+01 | 1.50055640e+02 -1.64310320e+02 2.49619039e+01 1 -1.01901310e+02 2.11005215e+02 9.34795221e+01 | -1.01901310e+02 2.11005215e+02 9.34795221e+01 2 -6.99598809e+01 -1.34179718e+02 -1.56414583e+02 | -6.99598809e+01 -1.34179718e+02 -1.56414583e+02 3 2.18055506e+01 8.74848231e+01 3.79731569e+01 | 2.18055506e+01 8.74848231e+01 3.79731569e+01 4 1.50055640e+02 -1.64310320e+02 2.49619039e+01 | 1.50055640e+02 -1.64310320e+02 2.49619039e+01 5 -1.01901310e+02 2.11005215e+02 9.34795221e+01 | -1.01901310e+02 2.11005215e+02 9.34795221e+01 6 -6.99598809e+01 -1.34179718e+02 -1.56414583e+02 | -6.99598809e+01 -1.34179718e+02 -1.56414583e+02 7 2.18055506e+01 8.74848231e+01 3.79731569e+01 | 2.18055506e+01 8.74848231e+01 3.79731569e+01 8 1.50055640e+02 -1.64310320e+02 2.49619039e+01 | 1.50055640e+02 -1.64310320e+02 2.49619039e+01 9 -1.01901310e+02 2.11005215e+02 9.34795221e+01 | -1.01901310e+02 2.11005215e+02 9.34795221e+01 10 -6.99598809e+01 -1.34179718e+02 -1.56414583e+02 | -6.99598809e+01 -1.34179718e+02 -1.56414583e+02 11 2.18055506e+01 8.74848231e+01 3.79731569e+01 | 2.18055506e+01 8.74848231e+01 3.79731569e+01 12 1.50055640e+02 -1.64310320e+02 2.49619039e+01 | 1.50055640e+02 -1.64310320e+02 2.49619039e+01 13 -1.01901310e+02 2.11005215e+02 9.34795221e+01 | -1.01901310e+02 2.11005215e+02 9.34795221e+01 14 -6.99598809e+01 -1.34179718e+02 -1.56414583e+02 | -6.99598809e+01 -1.34179718e+02 -1.56414583e+02 15 2.18055506e+01 8.74848231e+01 3.79731569e+01 | 2.18055506e+01 8.74848231e+01 3.79731569e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TFF (Configuration in file "config-Pt-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)) = 91.80094153930452 2^p V(r_1,...,r_N) = 91.8009415393045 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 -5.97312115e+01 -6.31709632e+01 -5.90020779e+01 | -5.97312115e+01 -6.31709632e+01 -5.90020779e+01 1 4.14026803e+01 7.57952504e+01 -7.13009894e+01 | 4.14026803e+01 7.57952504e+01 -7.13009894e+01 2 7.22056945e+01 -7.78541926e+01 7.23011736e+01 | 7.22056945e+01 -7.78541926e+01 7.23011736e+01 3 -5.38771634e+01 6.52299054e+01 5.80018937e+01 | -5.38771634e+01 6.52299054e+01 5.80018937e+01 4 -5.97312115e+01 -6.31709632e+01 -5.90020779e+01 | -5.97312115e+01 -6.31709632e+01 -5.90020779e+01 5 4.14026803e+01 7.57952504e+01 -7.13009894e+01 | 4.14026803e+01 7.57952504e+01 -7.13009894e+01 6 7.22056945e+01 -7.78541926e+01 7.23011736e+01 | 7.22056945e+01 -7.78541926e+01 7.23011736e+01 7 -5.38771634e+01 6.52299054e+01 5.80018937e+01 | -5.38771634e+01 6.52299054e+01 5.80018937e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = FTT (Configuration in file "config-Pt-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)) = 287.7844984635111 2^p V(r_1,...,r_N) = 287.78449846351094 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 -7.94766844e+01 -5.60889953e+01 -6.21549712e+01 | -7.94766844e+01 -5.60889953e+01 -6.21549712e+01 1 4.68578741e+01 6.03940803e+01 4.97809341e+01 | 4.68578741e+01 6.03940803e+01 4.97809341e+01 2 8.53294079e+01 -7.73442066e+01 -2.35570746e+01 | 8.53294079e+01 -7.73442066e+01 -2.35570746e+01 3 -5.27105976e+01 7.30391216e+01 3.59311117e+01 | -5.27105976e+01 7.30391216e+01 3.59311117e+01 4 -7.94766844e+01 -5.60889953e+01 -6.21549712e+01 | -7.94766844e+01 -5.60889953e+01 -6.21549712e+01 5 4.68578741e+01 6.03940803e+01 4.97809341e+01 | 4.68578741e+01 6.03940803e+01 4.97809341e+01 6 8.53294079e+01 -7.73442066e+01 -2.35570746e+01 | 8.53294079e+01 -7.73442066e+01 -2.35570746e+01 7 -5.27105976e+01 7.30391216e+01 3.59311117e+01 | -5.27105976e+01 7.30391216e+01 3.59311117e+01 8 -7.94766844e+01 -5.60889953e+01 -6.21549712e+01 | -7.94766844e+01 -5.60889953e+01 -6.21549712e+01 9 4.68578741e+01 6.03940803e+01 4.97809341e+01 | 4.68578741e+01 6.03940803e+01 4.97809341e+01 10 8.53294079e+01 -7.73442066e+01 -2.35570746e+01 | 8.53294079e+01 -7.73442066e+01 -2.35570746e+01 11 -5.27105976e+01 7.30391216e+01 3.59311117e+01 | -5.27105976e+01 7.30391216e+01 3.59311117e+01 12 -7.94766844e+01 -5.60889953e+01 -6.21549712e+01 | -7.94766844e+01 -5.60889953e+01 -6.21549712e+01 13 4.68578741e+01 6.03940803e+01 4.97809341e+01 | 4.68578741e+01 6.03940803e+01 4.97809341e+01 14 8.53294079e+01 -7.73442066e+01 -2.35570746e+01 | 8.53294079e+01 -7.73442066e+01 -2.35570746e+01 15 -5.27105976e+01 7.30391216e+01 3.59311117e+01 | -5.27105976e+01 7.30391216e+01 3.59311117e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = FTF (Configuration in file "config-Pt-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)) = 45.48848070894493 2^p V(r_1,...,r_N) = 45.48848070894491 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 -5.17052029e+01 1.58580119e+01 -3.55697332e+01 | -5.17052029e+01 1.58580119e+01 -3.55697332e+01 1 5.52314385e+01 -2.50718361e+01 -3.25457308e+01 | 5.52314385e+01 -2.50718361e+01 -3.25457308e+01 2 4.32828798e+01 -8.95194159e+00 3.88890570e+01 | 4.32828798e+01 -8.95194159e+00 3.88890570e+01 3 -4.68091153e+01 1.81657658e+01 2.92264070e+01 | -4.68091153e+01 1.81657658e+01 2.92264070e+01 4 -5.17052029e+01 1.58580119e+01 -3.55697332e+01 | -5.17052029e+01 1.58580119e+01 -3.55697332e+01 5 5.52314385e+01 -2.50718361e+01 -3.25457308e+01 | 5.52314385e+01 -2.50718361e+01 -3.25457308e+01 6 4.32828798e+01 -8.95194159e+00 3.88890570e+01 | 4.32828798e+01 -8.95194159e+00 3.88890570e+01 7 -4.68091153e+01 1.81657658e+01 2.92264070e+01 | -4.68091153e+01 1.81657658e+01 2.92264070e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = FFT (Configuration in file "config-Pt-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)) = 286.1983322039724 2^p V(r_1,...,r_N) = 286.19833220397237 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 -1.93133023e+02 -2.01335647e+02 -4.82706917e+01 | -1.93133023e+02 -2.01335647e+02 -4.82706917e+01 1 1.59674195e+02 2.21195242e+02 -8.09082931e+01 | 1.59674195e+02 2.21195242e+02 -8.09082931e+01 2 1.09189671e+02 -1.18930420e+02 1.19791599e+02 | 1.09189671e+02 -1.18930420e+02 1.19791599e+02 3 -7.57308430e+01 9.90708256e+01 9.38738614e+00 | -7.57308430e+01 9.90708256e+01 9.38738614e+00 4 -1.93133023e+02 -2.01335647e+02 -4.82706917e+01 | -1.93133023e+02 -2.01335647e+02 -4.82706917e+01 5 1.59674195e+02 2.21195242e+02 -8.09082931e+01 | 1.59674195e+02 2.21195242e+02 -8.09082931e+01 6 1.09189671e+02 -1.18930420e+02 1.19791599e+02 | 1.09189671e+02 -1.18930420e+02 1.19791599e+02 7 -7.57308430e+01 9.90708256e+01 9.38738614e+00 | -7.57308430e+01 9.90708256e+01 9.38738614e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Pt, PBC = TTT (Configuration in file "config-AlPt-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)) = 434.72209514385406 2^p V(r_1,...,r_N) = 434.7220951438544 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 2.58888131e+01 1.72333915e+01 2.07062849e+00 | 2.58888131e+01 1.72333915e+01 2.07062849e+00 1 2.85193169e+01 -2.11400512e+01 3.47691565e+01 | 2.85193169e+01 -2.11400512e+01 3.47691565e+01 2 -2.39684601e+01 1.11546996e+01 2.13381623e+01 | -2.39684601e+01 1.11546996e+01 2.13381623e+01 3 -3.04396699e+01 -7.24803990e+00 -5.81779472e+01 | -3.04396699e+01 -7.24803990e+00 -5.81779472e+01 4 2.58888131e+01 1.72333915e+01 2.07062849e+00 | 2.58888131e+01 1.72333915e+01 2.07062849e+00 5 2.85193169e+01 -2.11400512e+01 3.47691565e+01 | 2.85193169e+01 -2.11400512e+01 3.47691565e+01 6 -2.39684601e+01 1.11546996e+01 2.13381623e+01 | -2.39684601e+01 1.11546996e+01 2.13381623e+01 7 -3.04396699e+01 -7.24803990e+00 -5.81779472e+01 | -3.04396699e+01 -7.24803990e+00 -5.81779472e+01 8 2.58888131e+01 1.72333915e+01 2.07062849e+00 | 2.58888131e+01 1.72333915e+01 2.07062849e+00 9 2.85193169e+01 -2.11400512e+01 3.47691565e+01 | 2.85193169e+01 -2.11400512e+01 3.47691565e+01 10 -2.39684601e+01 1.11546996e+01 2.13381623e+01 | -2.39684601e+01 1.11546996e+01 2.13381623e+01 11 -3.04396699e+01 -7.24803990e+00 -5.81779472e+01 | -3.04396699e+01 -7.24803990e+00 -5.81779472e+01 12 2.58888131e+01 1.72333915e+01 2.07062849e+00 | 2.58888131e+01 1.72333915e+01 2.07062849e+00 13 2.85193169e+01 -2.11400512e+01 3.47691565e+01 | 2.85193169e+01 -2.11400512e+01 3.47691565e+01 14 -2.39684601e+01 1.11546996e+01 2.13381623e+01 | -2.39684601e+01 1.11546996e+01 2.13381623e+01 15 -3.04396699e+01 -7.24803990e+00 -5.81779472e+01 | -3.04396699e+01 -7.24803990e+00 -5.81779472e+01 16 2.58888131e+01 1.72333915e+01 2.07062849e+00 | 2.58888131e+01 1.72333915e+01 2.07062849e+00 17 2.85193169e+01 -2.11400512e+01 3.47691565e+01 | 2.85193169e+01 -2.11400512e+01 3.47691565e+01 18 -2.39684601e+01 1.11546996e+01 2.13381623e+01 | -2.39684601e+01 1.11546996e+01 2.13381623e+01 19 -3.04396699e+01 -7.24803990e+00 -5.81779472e+01 | -3.04396699e+01 -7.24803990e+00 -5.81779472e+01 20 2.58888131e+01 1.72333915e+01 2.07062849e+00 | 2.58888131e+01 1.72333915e+01 2.07062849e+00 21 2.85193169e+01 -2.11400512e+01 3.47691565e+01 | 2.85193169e+01 -2.11400512e+01 3.47691565e+01 22 -2.39684601e+01 1.11546996e+01 2.13381623e+01 | -2.39684601e+01 1.11546996e+01 2.13381623e+01 23 -3.04396699e+01 -7.24803990e+00 -5.81779472e+01 | -3.04396699e+01 -7.24803990e+00 -5.81779472e+01 24 2.58888131e+01 1.72333915e+01 2.07062849e+00 | 2.58888131e+01 1.72333915e+01 2.07062849e+00 25 2.85193169e+01 -2.11400512e+01 3.47691565e+01 | 2.85193169e+01 -2.11400512e+01 3.47691565e+01 26 -2.39684601e+01 1.11546996e+01 2.13381623e+01 | -2.39684601e+01 1.11546996e+01 2.13381623e+01 27 -3.04396699e+01 -7.24803990e+00 -5.81779472e+01 | -3.04396699e+01 -7.24803990e+00 -5.81779472e+01 28 2.58888131e+01 1.72333915e+01 2.07062849e+00 | 2.58888131e+01 1.72333915e+01 2.07062849e+00 29 2.85193169e+01 -2.11400512e+01 3.47691565e+01 | 2.85193169e+01 -2.11400512e+01 3.47691565e+01 30 -2.39684601e+01 1.11546996e+01 2.13381623e+01 | -2.39684601e+01 1.11546996e+01 2.13381623e+01 31 -3.04396699e+01 -7.24803990e+00 -5.81779472e+01 | -3.04396699e+01 -7.24803990e+00 -5.81779472e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Pt, PBC = TTF (Configuration in file "config-AlPt-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)) = 224.06288133078962 2^p V(r_1,...,r_N) = 224.0628813307898 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 -9.37455607e+01 7.25234602e+01 -3.21095385e+01 | -9.37455607e+01 7.25234602e+01 -3.21095385e+01 1 7.91058985e+01 -9.60930541e+01 -7.56682681e+01 | 7.91058985e+01 -9.60930541e+01 -7.56682681e+01 2 4.57205594e+01 2.40925380e+01 7.16557216e+01 | 4.57205594e+01 2.40925380e+01 7.16557216e+01 3 -3.10808971e+01 -5.22944032e-01 3.61220850e+01 | -3.10808971e+01 -5.22944032e-01 3.61220850e+01 4 -9.37455607e+01 7.25234602e+01 -3.21095385e+01 | -9.37455607e+01 7.25234602e+01 -3.21095385e+01 5 7.91058985e+01 -9.60930541e+01 -7.56682681e+01 | 7.91058985e+01 -9.60930541e+01 -7.56682681e+01 6 4.57205594e+01 2.40925380e+01 7.16557216e+01 | 4.57205594e+01 2.40925380e+01 7.16557216e+01 7 -3.10808971e+01 -5.22944032e-01 3.61220850e+01 | -3.10808971e+01 -5.22944032e-01 3.61220850e+01 8 -9.37455607e+01 7.25234602e+01 -3.21095385e+01 | -9.37455607e+01 7.25234602e+01 -3.21095385e+01 9 7.91058985e+01 -9.60930541e+01 -7.56682681e+01 | 7.91058985e+01 -9.60930541e+01 -7.56682681e+01 10 4.57205594e+01 2.40925380e+01 7.16557216e+01 | 4.57205594e+01 2.40925380e+01 7.16557216e+01 11 -3.10808971e+01 -5.22944032e-01 3.61220850e+01 | -3.10808971e+01 -5.22944032e-01 3.61220850e+01 12 -9.37455607e+01 7.25234602e+01 -3.21095385e+01 | -9.37455607e+01 7.25234602e+01 -3.21095385e+01 13 7.91058985e+01 -9.60930541e+01 -7.56682681e+01 | 7.91058985e+01 -9.60930541e+01 -7.56682681e+01 14 4.57205594e+01 2.40925380e+01 7.16557216e+01 | 4.57205594e+01 2.40925380e+01 7.16557216e+01 15 -3.10808971e+01 -5.22944032e-01 3.61220850e+01 | -3.10808971e+01 -5.22944032e-01 3.61220850e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Pt, PBC = TFT (Configuration in file "config-AlPt-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)) = 218.5617734494818 2^p V(r_1,...,r_N) = 218.5617734494819 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 -3.77525708e-01 -5.23825595e+01 9.38858719e+00 | -3.77525708e-01 -5.23825595e+01 9.38858719e+00 1 -5.36737032e+00 8.27708317e+01 -4.94654436e+01 | -5.36737032e+00 8.27708317e+01 -4.94654436e+01 2 -1.31370152e+01 -1.09576976e+02 4.75102103e+01 | -1.31370152e+01 -1.09576976e+02 4.75102103e+01 3 1.88819112e+01 7.91887042e+01 -7.43335384e+00 | 1.88819112e+01 7.91887042e+01 -7.43335384e+00 4 -3.77525708e-01 -5.23825595e+01 9.38858719e+00 | -3.77525708e-01 -5.23825595e+01 9.38858719e+00 5 -5.36737032e+00 8.27708317e+01 -4.94654436e+01 | -5.36737032e+00 8.27708317e+01 -4.94654436e+01 6 -1.31370152e+01 -1.09576976e+02 4.75102103e+01 | -1.31370152e+01 -1.09576976e+02 4.75102103e+01 7 1.88819112e+01 7.91887042e+01 -7.43335384e+00 | 1.88819112e+01 7.91887042e+01 -7.43335384e+00 8 -3.77525708e-01 -5.23825595e+01 9.38858719e+00 | -3.77525708e-01 -5.23825595e+01 9.38858719e+00 9 -5.36737032e+00 8.27708317e+01 -4.94654436e+01 | -5.36737032e+00 8.27708317e+01 -4.94654436e+01 10 -1.31370152e+01 -1.09576976e+02 4.75102103e+01 | -1.31370152e+01 -1.09576976e+02 4.75102103e+01 11 1.88819112e+01 7.91887042e+01 -7.43335384e+00 | 1.88819112e+01 7.91887042e+01 -7.43335384e+00 12 -3.77525708e-01 -5.23825595e+01 9.38858719e+00 | -3.77525708e-01 -5.23825595e+01 9.38858719e+00 13 -5.36737032e+00 8.27708317e+01 -4.94654436e+01 | -5.36737032e+00 8.27708317e+01 -4.94654436e+01 14 -1.31370152e+01 -1.09576976e+02 4.75102103e+01 | -1.31370152e+01 -1.09576976e+02 4.75102103e+01 15 1.88819112e+01 7.91887042e+01 -7.43335384e+00 | 1.88819112e+01 7.91887042e+01 -7.43335384e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Pt, PBC = TFF (Configuration in file "config-AlPt-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)) = 60.47286360119509 2^p V(r_1,...,r_N) = 60.472863601195094 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 -1.95620199e+01 -6.20720965e+01 -3.83969173e+01 | -1.95620199e+01 -6.20720965e+01 -3.83969173e+01 1 2.07716981e+01 6.49778115e+01 -4.70823310e+01 | 2.07716981e+01 6.49778115e+01 -4.70823310e+01 2 8.11300300e+00 -3.26914965e+01 4.81648980e+01 | 8.11300300e+00 -3.26914965e+01 4.81648980e+01 3 -9.32268121e+00 2.97857816e+01 3.73143502e+01 | -9.32268121e+00 2.97857816e+01 3.73143502e+01 4 -1.95620199e+01 -6.20720965e+01 -3.83969173e+01 | -1.95620199e+01 -6.20720965e+01 -3.83969173e+01 5 2.07716981e+01 6.49778115e+01 -4.70823310e+01 | 2.07716981e+01 6.49778115e+01 -4.70823310e+01 6 8.11300300e+00 -3.26914965e+01 4.81648980e+01 | 8.11300300e+00 -3.26914965e+01 4.81648980e+01 7 -9.32268121e+00 2.97857816e+01 3.73143502e+01 | -9.32268121e+00 2.97857816e+01 3.73143502e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Pt, PBC = FTT (Configuration in file "config-AlPt-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)) = 437.8295640610842 2^p V(r_1,...,r_N) = 437.8295640610845 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 -1.75845296e+02 -8.54393071e+01 -1.21563445e+02 | -1.75845296e+02 -8.54393071e+01 -1.21563445e+02 1 1.41311429e+02 9.98102732e+01 -6.99619125e+01 | 1.41311429e+02 9.98102732e+01 -6.99619125e+01 2 1.12106548e+02 -4.42543448e+01 1.27218676e+02 | 1.12106548e+02 -4.42543448e+01 1.27218676e+02 3 -7.75726811e+01 2.98833787e+01 6.43066813e+01 | -7.75726811e+01 2.98833787e+01 6.43066813e+01 4 -1.75845296e+02 -8.54393071e+01 -1.21563445e+02 | -1.75845296e+02 -8.54393071e+01 -1.21563445e+02 5 1.41311429e+02 9.98102732e+01 -6.99619125e+01 | 1.41311429e+02 9.98102732e+01 -6.99619125e+01 6 1.12106548e+02 -4.42543448e+01 1.27218676e+02 | 1.12106548e+02 -4.42543448e+01 1.27218676e+02 7 -7.75726811e+01 2.98833787e+01 6.43066813e+01 | -7.75726811e+01 2.98833787e+01 6.43066813e+01 8 -1.75845296e+02 -8.54393071e+01 -1.21563445e+02 | -1.75845296e+02 -8.54393071e+01 -1.21563445e+02 9 1.41311429e+02 9.98102732e+01 -6.99619125e+01 | 1.41311429e+02 9.98102732e+01 -6.99619125e+01 10 1.12106548e+02 -4.42543448e+01 1.27218676e+02 | 1.12106548e+02 -4.42543448e+01 1.27218676e+02 11 -7.75726811e+01 2.98833787e+01 6.43066813e+01 | -7.75726811e+01 2.98833787e+01 6.43066813e+01 12 -1.75845296e+02 -8.54393071e+01 -1.21563445e+02 | -1.75845296e+02 -8.54393071e+01 -1.21563445e+02 13 1.41311429e+02 9.98102732e+01 -6.99619125e+01 | 1.41311429e+02 9.98102732e+01 -6.99619125e+01 14 1.12106548e+02 -4.42543448e+01 1.27218676e+02 | 1.12106548e+02 -4.42543448e+01 1.27218676e+02 15 -7.75726811e+01 2.98833787e+01 6.43066813e+01 | -7.75726811e+01 2.98833787e+01 6.43066813e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Pt, PBC = FTF (Configuration in file "config-AlPt-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)) = 59.72124379058646 2^p V(r_1,...,r_N) = 59.721243790586456 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 -4.30310339e+01 -3.03785394e+01 -5.16908844e+01 | -4.30310339e+01 -3.03785394e+01 -5.16908844e+01 1 2.78690094e+01 1.54086024e+01 -2.34437897e+01 | 2.78690094e+01 1.54086024e+01 -2.34437897e+01 2 6.24129367e+01 -3.64643407e+01 5.24971305e+01 | 6.24129367e+01 -3.64643407e+01 5.24971305e+01 3 -4.72509122e+01 5.14342777e+01 2.26375436e+01 | -4.72509122e+01 5.14342777e+01 2.26375436e+01 4 -4.30310339e+01 -3.03785394e+01 -5.16908844e+01 | -4.30310339e+01 -3.03785394e+01 -5.16908844e+01 5 2.78690094e+01 1.54086024e+01 -2.34437897e+01 | 2.78690094e+01 1.54086024e+01 -2.34437897e+01 6 6.24129367e+01 -3.64643407e+01 5.24971305e+01 | 6.24129367e+01 -3.64643407e+01 5.24971305e+01 7 -4.72509122e+01 5.14342777e+01 2.26375436e+01 | -4.72509122e+01 5.14342777e+01 2.26375436e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Pt, PBC = FFT (Configuration in file "config-AlPt-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)) = 52.43847524150688 2^p V(r_1,...,r_N) = 52.438475241506886 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 -3.22222696e+01 -2.41083920e+01 -1.35315321e+01 | -3.22222696e+01 -2.41083920e+01 -1.35315321e+01 1 3.49701979e+01 6.44238764e+01 -3.33218530e+01 | 3.49701979e+01 6.44238764e+01 -3.33218530e+01 2 2.14967990e+01 -6.87390396e+01 4.43542167e+01 | 2.14967990e+01 -6.87390396e+01 4.43542167e+01 3 -2.42447273e+01 2.84235552e+01 2.49916839e+00 | -2.42447273e+01 2.84235552e+01 2.49916839e+00 4 -3.22222696e+01 -2.41083920e+01 -1.35315321e+01 | -3.22222696e+01 -2.41083920e+01 -1.35315321e+01 5 3.49701979e+01 6.44238764e+01 -3.33218530e+01 | 3.49701979e+01 6.44238764e+01 -3.33218530e+01 6 2.14967990e+01 -6.87390396e+01 4.43542167e+01 | 2.14967990e+01 -6.87390396e+01 4.43542167e+01 7 -2.42447273e+01 2.84235552e+01 2.49916839e+00 | -2.42447273e+01 2.84235552e+01 2.49916839e+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.