Model Extended KIM ID = === Verification check vc-periodicity-support start (2022-11-29 18:21:29) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_001 Supported species : Al Ni Ti random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTT (Configuration in file "config-Al-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 157.8930182393482 2^p V(r_1,...,r_N) = 157.8930182393486 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 1.28905412e+01 -1.37420439e+01 -2.08827940e+00 | 1.28905412e+01 -1.37420439e+01 -2.08827940e+00 1 -2.13285353e+01 9.29450300e+00 -6.44641560e+00 | -2.13285353e+01 9.29450300e+00 -6.44641560e+00 2 -3.20842889e+00 -1.52798267e+00 -2.80594827e+00 | -3.20842889e+00 -1.52798267e+00 -2.80594827e+00 3 1.16464230e+01 5.97552362e+00 1.13406433e+01 | 1.16464230e+01 5.97552362e+00 1.13406433e+01 4 1.28905412e+01 -1.37420439e+01 -2.08827940e+00 | 1.28905412e+01 -1.37420439e+01 -2.08827940e+00 5 -2.13285353e+01 9.29450300e+00 -6.44641560e+00 | -2.13285353e+01 9.29450300e+00 -6.44641560e+00 6 -3.20842889e+00 -1.52798267e+00 -2.80594827e+00 | -3.20842889e+00 -1.52798267e+00 -2.80594827e+00 7 1.16464230e+01 5.97552362e+00 1.13406433e+01 | 1.16464230e+01 5.97552362e+00 1.13406433e+01 8 1.28905412e+01 -1.37420439e+01 -2.08827940e+00 | 1.28905412e+01 -1.37420439e+01 -2.08827940e+00 9 -2.13285353e+01 9.29450300e+00 -6.44641560e+00 | -2.13285353e+01 9.29450300e+00 -6.44641560e+00 10 -3.20842889e+00 -1.52798267e+00 -2.80594827e+00 | -3.20842889e+00 -1.52798267e+00 -2.80594827e+00 11 1.16464230e+01 5.97552362e+00 1.13406433e+01 | 1.16464230e+01 5.97552362e+00 1.13406433e+01 12 1.28905412e+01 -1.37420439e+01 -2.08827940e+00 | 1.28905412e+01 -1.37420439e+01 -2.08827940e+00 13 -2.13285353e+01 9.29450300e+00 -6.44641560e+00 | -2.13285353e+01 9.29450300e+00 -6.44641560e+00 14 -3.20842889e+00 -1.52798267e+00 -2.80594827e+00 | -3.20842889e+00 -1.52798267e+00 -2.80594827e+00 15 1.16464230e+01 5.97552362e+00 1.13406433e+01 | 1.16464230e+01 5.97552362e+00 1.13406433e+01 16 1.28905412e+01 -1.37420439e+01 -2.08827940e+00 | 1.28905412e+01 -1.37420439e+01 -2.08827940e+00 17 -2.13285353e+01 9.29450300e+00 -6.44641560e+00 | -2.13285353e+01 9.29450300e+00 -6.44641560e+00 18 -3.20842889e+00 -1.52798267e+00 -2.80594827e+00 | -3.20842889e+00 -1.52798267e+00 -2.80594827e+00 19 1.16464230e+01 5.97552362e+00 1.13406433e+01 | 1.16464230e+01 5.97552362e+00 1.13406433e+01 20 1.28905412e+01 -1.37420439e+01 -2.08827940e+00 | 1.28905412e+01 -1.37420439e+01 -2.08827940e+00 21 -2.13285353e+01 9.29450300e+00 -6.44641560e+00 | -2.13285353e+01 9.29450300e+00 -6.44641560e+00 22 -3.20842889e+00 -1.52798267e+00 -2.80594827e+00 | -3.20842889e+00 -1.52798267e+00 -2.80594827e+00 23 1.16464230e+01 5.97552362e+00 1.13406433e+01 | 1.16464230e+01 5.97552362e+00 1.13406433e+01 24 1.28905412e+01 -1.37420439e+01 -2.08827940e+00 | 1.28905412e+01 -1.37420439e+01 -2.08827940e+00 25 -2.13285353e+01 9.29450300e+00 -6.44641560e+00 | -2.13285353e+01 9.29450300e+00 -6.44641560e+00 26 -3.20842889e+00 -1.52798267e+00 -2.80594827e+00 | -3.20842889e+00 -1.52798267e+00 -2.80594827e+00 27 1.16464230e+01 5.97552362e+00 1.13406433e+01 | 1.16464230e+01 5.97552362e+00 1.13406433e+01 28 1.28905412e+01 -1.37420439e+01 -2.08827940e+00 | 1.28905412e+01 -1.37420439e+01 -2.08827940e+00 29 -2.13285353e+01 9.29450300e+00 -6.44641560e+00 | -2.13285353e+01 9.29450300e+00 -6.44641560e+00 30 -3.20842889e+00 -1.52798267e+00 -2.80594827e+00 | -3.20842889e+00 -1.52798267e+00 -2.80594827e+00 31 1.16464230e+01 5.97552362e+00 1.13406433e+01 | 1.16464230e+01 5.97552362e+00 1.13406433e+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)) = 82.49583715258308 2^p V(r_1,...,r_N) = 82.49583715258306 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 2.11313145e+01 2.32806453e+01 -2.02860717e+01 | 2.11313145e+01 2.32806453e+01 -2.02860717e+01 1 -2.86912565e+01 -1.66407968e+01 -2.42802366e+01 | -2.86912565e+01 -1.66407968e+01 -2.42802366e+01 2 -1.30962659e+01 -6.78993940e+00 1.69304140e+01 | -1.30962659e+01 -6.78993940e+00 1.69304140e+01 3 2.06562079e+01 1.50090910e-01 2.76358943e+01 | 2.06562079e+01 1.50090910e-01 2.76358943e+01 4 2.11313145e+01 2.32806453e+01 -2.02860717e+01 | 2.11313145e+01 2.32806453e+01 -2.02860717e+01 5 -2.86912565e+01 -1.66407968e+01 -2.42802366e+01 | -2.86912565e+01 -1.66407968e+01 -2.42802366e+01 6 -1.30962659e+01 -6.78993940e+00 1.69304140e+01 | -1.30962659e+01 -6.78993940e+00 1.69304140e+01 7 2.06562079e+01 1.50090910e-01 2.76358943e+01 | 2.06562079e+01 1.50090910e-01 2.76358943e+01 8 2.11313145e+01 2.32806453e+01 -2.02860717e+01 | 2.11313145e+01 2.32806453e+01 -2.02860717e+01 9 -2.86912565e+01 -1.66407968e+01 -2.42802366e+01 | -2.86912565e+01 -1.66407968e+01 -2.42802366e+01 10 -1.30962659e+01 -6.78993940e+00 1.69304140e+01 | -1.30962659e+01 -6.78993940e+00 1.69304140e+01 11 2.06562079e+01 1.50090910e-01 2.76358943e+01 | 2.06562079e+01 1.50090910e-01 2.76358943e+01 12 2.11313145e+01 2.32806453e+01 -2.02860717e+01 | 2.11313145e+01 2.32806453e+01 -2.02860717e+01 13 -2.86912565e+01 -1.66407968e+01 -2.42802366e+01 | -2.86912565e+01 -1.66407968e+01 -2.42802366e+01 14 -1.30962659e+01 -6.78993940e+00 1.69304140e+01 | -1.30962659e+01 -6.78993940e+00 1.69304140e+01 15 2.06562079e+01 1.50090910e-01 2.76358943e+01 | 2.06562079e+01 1.50090910e-01 2.76358943e+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)) = 70.9209904875703 2^p V(r_1,...,r_N) = 70.9209904875701 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 1.32877069e+01 -2.15583147e+01 -1.17334527e+01 | 1.32877069e+01 -2.15583147e+01 -1.17334527e+01 1 -1.55247024e+01 2.12418955e+01 -3.49418495e+00 | -1.55247024e+01 2.12418955e+01 -3.49418495e+00 2 -1.50706744e+01 -2.43378328e+01 6.93570091e+00 | -1.50706744e+01 -2.43378328e+01 6.93570091e+00 3 1.73076699e+01 2.46542520e+01 8.29193674e+00 | 1.73076699e+01 2.46542520e+01 8.29193674e+00 4 1.32877069e+01 -2.15583147e+01 -1.17334527e+01 | 1.32877069e+01 -2.15583147e+01 -1.17334527e+01 5 -1.55247024e+01 2.12418955e+01 -3.49418495e+00 | -1.55247024e+01 2.12418955e+01 -3.49418495e+00 6 -1.50706744e+01 -2.43378328e+01 6.93570091e+00 | -1.50706744e+01 -2.43378328e+01 6.93570091e+00 7 1.73076699e+01 2.46542520e+01 8.29193674e+00 | 1.73076699e+01 2.46542520e+01 8.29193674e+00 8 1.32877069e+01 -2.15583147e+01 -1.17334527e+01 | 1.32877069e+01 -2.15583147e+01 -1.17334527e+01 9 -1.55247024e+01 2.12418955e+01 -3.49418495e+00 | -1.55247024e+01 2.12418955e+01 -3.49418495e+00 10 -1.50706744e+01 -2.43378328e+01 6.93570091e+00 | -1.50706744e+01 -2.43378328e+01 6.93570091e+00 11 1.73076699e+01 2.46542520e+01 8.29193674e+00 | 1.73076699e+01 2.46542520e+01 8.29193674e+00 12 1.32877069e+01 -2.15583147e+01 -1.17334527e+01 | 1.32877069e+01 -2.15583147e+01 -1.17334527e+01 13 -1.55247024e+01 2.12418955e+01 -3.49418495e+00 | -1.55247024e+01 2.12418955e+01 -3.49418495e+00 14 -1.50706744e+01 -2.43378328e+01 6.93570091e+00 | -1.50706744e+01 -2.43378328e+01 6.93570091e+00 15 1.73076699e+01 2.46542520e+01 8.29193674e+00 | 1.73076699e+01 2.46542520e+01 8.29193674e+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)) = 24.106911584308982 2^p V(r_1,...,r_N) = 24.10691158430899 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 -1.34555283e+01 2.05549932e+01 -1.58813703e+01 | -1.34555283e+01 2.05549932e+01 -1.58813703e+01 2 -1.13895203e+01 -1.78687080e+01 1.78967123e+01 | -1.13895203e+01 -1.78687080e+01 1.78967123e+01 3 1.40040791e+01 1.96215964e+01 1.48248472e+01 | 1.40040791e+01 1.96215964e+01 1.48248472e+01 4 1.08409694e+01 -2.23078817e+01 -1.68401892e+01 | 1.08409694e+01 -2.23078817e+01 -1.68401892e+01 5 -1.34555283e+01 2.05549932e+01 -1.58813703e+01 | -1.34555283e+01 2.05549932e+01 -1.58813703e+01 6 -1.13895203e+01 -1.78687080e+01 1.78967123e+01 | -1.13895203e+01 -1.78687080e+01 1.78967123e+01 7 1.40040791e+01 1.96215964e+01 1.48248472e+01 | 1.40040791e+01 1.96215964e+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)) = 71.1289836636138 2^p V(r_1,...,r_N) = 71.12898366361365 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 -1.75945991e+01 2.36652443e-01 -4.79310890e+00 | -1.75945991e+01 2.36652443e-01 -4.79310890e+00 1 1.78149198e+01 -1.70812118e+01 1.10231239e+01 | 1.78149198e+01 -1.70812118e+01 1.10231239e+01 2 1.93131688e+01 1.85043377e+01 -1.72580805e+01 | 1.93131688e+01 1.85043377e+01 -1.72580805e+01 3 -1.95334895e+01 -1.65977836e+00 1.10280655e+01 | -1.95334895e+01 -1.65977836e+00 1.10280655e+01 4 -1.75945991e+01 2.36652443e-01 -4.79310890e+00 | -1.75945991e+01 2.36652443e-01 -4.79310890e+00 5 1.78149198e+01 -1.70812118e+01 1.10231239e+01 | 1.78149198e+01 -1.70812118e+01 1.10231239e+01 6 1.93131688e+01 1.85043377e+01 -1.72580805e+01 | 1.93131688e+01 1.85043377e+01 -1.72580805e+01 7 -1.95334895e+01 -1.65977836e+00 1.10280655e+01 | -1.95334895e+01 -1.65977836e+00 1.10280655e+01 8 -1.75945991e+01 2.36652443e-01 -4.79310890e+00 | -1.75945991e+01 2.36652443e-01 -4.79310890e+00 9 1.78149198e+01 -1.70812118e+01 1.10231239e+01 | 1.78149198e+01 -1.70812118e+01 1.10231239e+01 10 1.93131688e+01 1.85043377e+01 -1.72580805e+01 | 1.93131688e+01 1.85043377e+01 -1.72580805e+01 11 -1.95334895e+01 -1.65977836e+00 1.10280655e+01 | -1.95334895e+01 -1.65977836e+00 1.10280655e+01 12 -1.75945991e+01 2.36652443e-01 -4.79310890e+00 | -1.75945991e+01 2.36652443e-01 -4.79310890e+00 13 1.78149198e+01 -1.70812118e+01 1.10231239e+01 | 1.78149198e+01 -1.70812118e+01 1.10231239e+01 14 1.93131688e+01 1.85043377e+01 -1.72580805e+01 | 1.93131688e+01 1.85043377e+01 -1.72580805e+01 15 -1.95334895e+01 -1.65977836e+00 1.10280655e+01 | -1.95334895e+01 -1.65977836e+00 1.10280655e+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)) = 31.6986954623413 2^p V(r_1,...,r_N) = 31.698695462341302 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 -2.63495689e+01 -5.88460409e-01 -2.22191702e+01 | -2.63495689e+01 -5.88460409e-01 -2.22191702e+01 1 1.90733672e+01 6.37043175e+00 -1.87738100e+01 | 1.90733672e+01 6.37043175e+00 -1.87738100e+01 2 2.51677521e+01 -1.58682952e-01 2.23247307e+01 | 2.51677521e+01 -1.58682952e-01 2.23247307e+01 3 -1.78915504e+01 -5.62328839e+00 1.86682496e+01 | -1.78915504e+01 -5.62328839e+00 1.86682496e+01 4 -2.63495689e+01 -5.88460409e-01 -2.22191702e+01 | -2.63495689e+01 -5.88460409e-01 -2.22191702e+01 5 1.90733672e+01 6.37043175e+00 -1.87738100e+01 | 1.90733672e+01 6.37043175e+00 -1.87738100e+01 6 2.51677521e+01 -1.58682952e-01 2.23247307e+01 | 2.51677521e+01 -1.58682952e-01 2.23247307e+01 7 -1.78915504e+01 -5.62328839e+00 1.86682496e+01 | -1.78915504e+01 -5.62328839e+00 1.86682496e+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)) = 51.46600570866617 2^p V(r_1,...,r_N) = 51.46600570866617 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 -2.49645918e+01 -2.28675381e+01 1.34835460e+01 | -2.49645918e+01 -2.28675381e+01 1.34835460e+01 1 2.54102281e+01 2.14912057e+01 -1.39774677e+01 | 2.54102281e+01 2.14912057e+01 -1.39774677e+01 2 3.30996401e+01 -2.48918000e+01 -3.46026853e+00 | 3.30996401e+01 -2.48918000e+01 -3.46026853e+00 3 -3.35452763e+01 2.62681324e+01 3.95419026e+00 | -3.35452763e+01 2.62681324e+01 3.95419026e+00 4 -2.49645918e+01 -2.28675381e+01 1.34835460e+01 | -2.49645918e+01 -2.28675381e+01 1.34835460e+01 5 2.54102281e+01 2.14912057e+01 -1.39774677e+01 | 2.54102281e+01 2.14912057e+01 -1.39774677e+01 6 3.30996401e+01 -2.48918000e+01 -3.46026853e+00 | 3.30996401e+01 -2.48918000e+01 -3.46026853e+00 7 -3.35452763e+01 2.62681324e+01 3.95419026e+00 | -3.35452763e+01 2.62681324e+01 3.95419026e+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)) = 0.6268068791072241 2^p V(r_1,...,r_N) = 0.6268068791073649 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 -5.59216853e+00 -1.88512485e+01 -2.22957633e+01 | -5.59216853e+00 -1.88512485e+01 -2.22957633e+01 1 4.44651005e+00 5.08853836e+00 -1.58313375e+01 | 4.44651005e+00 5.08853836e+00 -1.58313375e+01 2 4.54090694e+00 -4.72696955e+00 1.40525070e+01 | 4.54090694e+00 -4.72696955e+00 1.40525070e+01 3 -3.39524847e+00 1.84896797e+01 2.40745938e+01 | -3.39524847e+00 1.84896797e+01 2.40745938e+01 4 -5.59216853e+00 -1.88512485e+01 -2.22957633e+01 | -5.59216853e+00 -1.88512485e+01 -2.22957633e+01 5 4.44651005e+00 5.08853836e+00 -1.58313375e+01 | 4.44651005e+00 5.08853836e+00 -1.58313375e+01 6 4.54090694e+00 -4.72696955e+00 1.40525070e+01 | 4.54090694e+00 -4.72696955e+00 1.40525070e+01 7 -3.39524847e+00 1.84896797e+01 2.40745938e+01 | -3.39524847e+00 1.84896797e+01 2.40745938e+01 8 -5.59216853e+00 -1.88512485e+01 -2.22957633e+01 | -5.59216853e+00 -1.88512485e+01 -2.22957633e+01 9 4.44651005e+00 5.08853836e+00 -1.58313375e+01 | 4.44651005e+00 5.08853836e+00 -1.58313375e+01 10 4.54090694e+00 -4.72696955e+00 1.40525070e+01 | 4.54090694e+00 -4.72696955e+00 1.40525070e+01 11 -3.39524847e+00 1.84896797e+01 2.40745938e+01 | -3.39524847e+00 1.84896797e+01 2.40745938e+01 12 -5.59216853e+00 -1.88512485e+01 -2.22957633e+01 | -5.59216853e+00 -1.88512485e+01 -2.22957633e+01 13 4.44651005e+00 5.08853836e+00 -1.58313375e+01 | 4.44651005e+00 5.08853836e+00 -1.58313375e+01 14 4.54090694e+00 -4.72696955e+00 1.40525070e+01 | 4.54090694e+00 -4.72696955e+00 1.40525070e+01 15 -3.39524847e+00 1.84896797e+01 2.40745938e+01 | -3.39524847e+00 1.84896797e+01 2.40745938e+01 16 -5.59216853e+00 -1.88512485e+01 -2.22957633e+01 | -5.59216853e+00 -1.88512485e+01 -2.22957633e+01 17 4.44651005e+00 5.08853836e+00 -1.58313375e+01 | 4.44651005e+00 5.08853836e+00 -1.58313375e+01 18 4.54090694e+00 -4.72696955e+00 1.40525070e+01 | 4.54090694e+00 -4.72696955e+00 1.40525070e+01 19 -3.39524847e+00 1.84896797e+01 2.40745938e+01 | -3.39524847e+00 1.84896797e+01 2.40745938e+01 20 -5.59216853e+00 -1.88512485e+01 -2.22957633e+01 | -5.59216853e+00 -1.88512485e+01 -2.22957633e+01 21 4.44651005e+00 5.08853836e+00 -1.58313375e+01 | 4.44651005e+00 5.08853836e+00 -1.58313375e+01 22 4.54090694e+00 -4.72696955e+00 1.40525070e+01 | 4.54090694e+00 -4.72696955e+00 1.40525070e+01 23 -3.39524847e+00 1.84896797e+01 2.40745938e+01 | -3.39524847e+00 1.84896797e+01 2.40745938e+01 24 -5.59216853e+00 -1.88512485e+01 -2.22957633e+01 | -5.59216853e+00 -1.88512485e+01 -2.22957633e+01 25 4.44651005e+00 5.08853836e+00 -1.58313375e+01 | 4.44651005e+00 5.08853836e+00 -1.58313375e+01 26 4.54090694e+00 -4.72696955e+00 1.40525070e+01 | 4.54090694e+00 -4.72696955e+00 1.40525070e+01 27 -3.39524847e+00 1.84896797e+01 2.40745938e+01 | -3.39524847e+00 1.84896797e+01 2.40745938e+01 28 -5.59216853e+00 -1.88512485e+01 -2.22957633e+01 | -5.59216853e+00 -1.88512485e+01 -2.22957633e+01 29 4.44651005e+00 5.08853836e+00 -1.58313375e+01 | 4.44651005e+00 5.08853836e+00 -1.58313375e+01 30 4.54090694e+00 -4.72696955e+00 1.40525070e+01 | 4.54090694e+00 -4.72696955e+00 1.40525070e+01 31 -3.39524847e+00 1.84896797e+01 2.40745938e+01 | -3.39524847e+00 1.84896797e+01 2.40745938e+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)) = -4.076060866156636 2^p V(r_1,...,r_N) = -4.076060866156541 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 1.31655180e+00 -3.73990062e+00 -1.19716784e+01 | 1.31655180e+00 -3.73990062e+00 -1.19716784e+01 1 -7.20079605e-01 6.24311955e+00 -1.52928137e+01 | -7.20079605e-01 6.24311955e+00 -1.52928137e+01 2 1.69107076e+01 -2.17873614e+01 1.40130434e+01 | 1.69107076e+01 -2.17873614e+01 1.40130434e+01 3 -1.75071798e+01 1.92841424e+01 1.32514487e+01 | -1.75071798e+01 1.92841424e+01 1.32514487e+01 4 1.31655180e+00 -3.73990062e+00 -1.19716784e+01 | 1.31655180e+00 -3.73990062e+00 -1.19716784e+01 5 -7.20079605e-01 6.24311955e+00 -1.52928137e+01 | -7.20079605e-01 6.24311955e+00 -1.52928137e+01 6 1.69107076e+01 -2.17873614e+01 1.40130434e+01 | 1.69107076e+01 -2.17873614e+01 1.40130434e+01 7 -1.75071798e+01 1.92841424e+01 1.32514487e+01 | -1.75071798e+01 1.92841424e+01 1.32514487e+01 8 1.31655180e+00 -3.73990062e+00 -1.19716784e+01 | 1.31655180e+00 -3.73990062e+00 -1.19716784e+01 9 -7.20079605e-01 6.24311955e+00 -1.52928137e+01 | -7.20079605e-01 6.24311955e+00 -1.52928137e+01 10 1.69107076e+01 -2.17873614e+01 1.40130434e+01 | 1.69107076e+01 -2.17873614e+01 1.40130434e+01 11 -1.75071798e+01 1.92841424e+01 1.32514487e+01 | -1.75071798e+01 1.92841424e+01 1.32514487e+01 12 1.31655180e+00 -3.73990062e+00 -1.19716784e+01 | 1.31655180e+00 -3.73990062e+00 -1.19716784e+01 13 -7.20079605e-01 6.24311955e+00 -1.52928137e+01 | -7.20079605e-01 6.24311955e+00 -1.52928137e+01 14 1.69107076e+01 -2.17873614e+01 1.40130434e+01 | 1.69107076e+01 -2.17873614e+01 1.40130434e+01 15 -1.75071798e+01 1.92841424e+01 1.32514487e+01 | -1.75071798e+01 1.92841424e+01 1.32514487e+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)) = 58.948887216305394 2^p V(r_1,...,r_N) = 58.948887216305444 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 2.75931673e+00 -3.84210681e+01 -3.02501868e+01 | 2.75931673e+00 -3.84210681e+01 -3.02501868e+01 1 1.23706904e+01 1.75917823e+01 -9.25175701e+00 | 1.23706904e+01 1.75917823e+01 -9.25175701e+00 2 -3.18321931e+01 -3.85996631e+01 1.60346447e+01 | -3.18321931e+01 -3.85996631e+01 1.60346447e+01 3 1.67021859e+01 5.94289490e+01 2.34672992e+01 | 1.67021859e+01 5.94289490e+01 2.34672992e+01 4 2.75931673e+00 -3.84210681e+01 -3.02501868e+01 | 2.75931673e+00 -3.84210681e+01 -3.02501868e+01 5 1.23706904e+01 1.75917823e+01 -9.25175701e+00 | 1.23706904e+01 1.75917823e+01 -9.25175701e+00 6 -3.18321931e+01 -3.85996631e+01 1.60346447e+01 | -3.18321931e+01 -3.85996631e+01 1.60346447e+01 7 1.67021859e+01 5.94289490e+01 2.34672992e+01 | 1.67021859e+01 5.94289490e+01 2.34672992e+01 8 2.75931673e+00 -3.84210681e+01 -3.02501868e+01 | 2.75931673e+00 -3.84210681e+01 -3.02501868e+01 9 1.23706904e+01 1.75917823e+01 -9.25175701e+00 | 1.23706904e+01 1.75917823e+01 -9.25175701e+00 10 -3.18321931e+01 -3.85996631e+01 1.60346447e+01 | -3.18321931e+01 -3.85996631e+01 1.60346447e+01 11 1.67021859e+01 5.94289490e+01 2.34672992e+01 | 1.67021859e+01 5.94289490e+01 2.34672992e+01 12 2.75931673e+00 -3.84210681e+01 -3.02501868e+01 | 2.75931673e+00 -3.84210681e+01 -3.02501868e+01 13 1.23706904e+01 1.75917823e+01 -9.25175701e+00 | 1.23706904e+01 1.75917823e+01 -9.25175701e+00 14 -3.18321931e+01 -3.85996631e+01 1.60346447e+01 | -3.18321931e+01 -3.85996631e+01 1.60346447e+01 15 1.67021859e+01 5.94289490e+01 2.34672992e+01 | 1.67021859e+01 5.94289490e+01 2.34672992e+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)) = -8.797943120877111 2^p V(r_1,...,r_N) = -8.797943120877113 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 7.39840343e+00 -5.12566220e+00 -1.35184149e+01 | 7.39840343e+00 -5.12566220e+00 -1.35184149e+01 1 1.09609476e+01 3.55878360e+00 -1.51804639e+01 | 1.09609476e+01 3.55878360e+00 -1.51804639e+01 2 -8.72483469e+00 -3.19219890e+00 1.19903679e+01 | -8.72483469e+00 -3.19219890e+00 1.19903679e+01 3 -9.63451630e+00 4.75907749e+00 1.67085109e+01 | -9.63451630e+00 4.75907749e+00 1.67085109e+01 4 7.39840343e+00 -5.12566220e+00 -1.35184149e+01 | 7.39840343e+00 -5.12566220e+00 -1.35184149e+01 5 1.09609476e+01 3.55878360e+00 -1.51804639e+01 | 1.09609476e+01 3.55878360e+00 -1.51804639e+01 6 -8.72483469e+00 -3.19219890e+00 1.19903679e+01 | -8.72483469e+00 -3.19219890e+00 1.19903679e+01 7 -9.63451630e+00 4.75907749e+00 1.67085109e+01 | -9.63451630e+00 4.75907749e+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)) = 29.578888892400297 2^p V(r_1,...,r_N) = 29.578888892400325 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 -2.60006340e+01 -5.13555207e+00 -1.92843024e+01 | -2.60006340e+01 -5.13555207e+00 -1.92843024e+01 1 1.79541499e+01 -1.98058968e+01 -7.81804413e+00 | 1.79541499e+01 -1.98058968e+01 -7.81804413e+00 2 2.54624741e+01 1.32287860e+01 2.32845403e+01 | 2.54624741e+01 1.32287860e+01 2.32845403e+01 3 -1.74159900e+01 1.17126629e+01 3.81780615e+00 | -1.74159900e+01 1.17126629e+01 3.81780615e+00 4 -2.60006340e+01 -5.13555207e+00 -1.92843024e+01 | -2.60006340e+01 -5.13555207e+00 -1.92843024e+01 5 1.79541499e+01 -1.98058968e+01 -7.81804413e+00 | 1.79541499e+01 -1.98058968e+01 -7.81804413e+00 6 2.54624741e+01 1.32287860e+01 2.32845403e+01 | 2.54624741e+01 1.32287860e+01 2.32845403e+01 7 -1.74159900e+01 1.17126629e+01 3.81780615e+00 | -1.74159900e+01 1.17126629e+01 3.81780615e+00 8 -2.60006340e+01 -5.13555207e+00 -1.92843024e+01 | -2.60006340e+01 -5.13555207e+00 -1.92843024e+01 9 1.79541499e+01 -1.98058968e+01 -7.81804413e+00 | 1.79541499e+01 -1.98058968e+01 -7.81804413e+00 10 2.54624741e+01 1.32287860e+01 2.32845403e+01 | 2.54624741e+01 1.32287860e+01 2.32845403e+01 11 -1.74159900e+01 1.17126629e+01 3.81780615e+00 | -1.74159900e+01 1.17126629e+01 3.81780615e+00 12 -2.60006340e+01 -5.13555207e+00 -1.92843024e+01 | -2.60006340e+01 -5.13555207e+00 -1.92843024e+01 13 1.79541499e+01 -1.98058968e+01 -7.81804413e+00 | 1.79541499e+01 -1.98058968e+01 -7.81804413e+00 14 2.54624741e+01 1.32287860e+01 2.32845403e+01 | 2.54624741e+01 1.32287860e+01 2.32845403e+01 15 -1.74159900e+01 1.17126629e+01 3.81780615e+00 | -1.74159900e+01 1.17126629e+01 3.81780615e+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)) = -0.7870695686327354 2^p V(r_1,...,r_N) = -0.787069568632733 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 -9.74787908e+00 -1.78414581e+01 -2.06390571e+01 | -9.74787908e+00 -1.78414581e+01 -2.06390571e+01 1 1.79038474e+01 6.81102875e+00 -6.75370222e+00 | 1.79038474e+01 6.81102875e+00 -6.75370222e+00 2 9.88253829e+00 1.71414090e+00 1.01998998e+01 | 9.88253829e+00 1.71414090e+00 1.01998998e+01 3 -1.80385067e+01 9.31628846e+00 1.71928595e+01 | -1.80385067e+01 9.31628846e+00 1.71928595e+01 4 -9.74787908e+00 -1.78414581e+01 -2.06390571e+01 | -9.74787908e+00 -1.78414581e+01 -2.06390571e+01 5 1.79038474e+01 6.81102875e+00 -6.75370222e+00 | 1.79038474e+01 6.81102875e+00 -6.75370222e+00 6 9.88253829e+00 1.71414090e+00 1.01998998e+01 | 9.88253829e+00 1.71414090e+00 1.01998998e+01 7 -1.80385067e+01 9.31628846e+00 1.71928595e+01 | -1.80385067e+01 9.31628846e+00 1.71928595e+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)) = 1.4867851928040823 2^p V(r_1,...,r_N) = 1.4867851928040838 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 -1.25289734e+01 -1.97225249e+01 -8.92148509e+00 | -1.25289734e+01 -1.97225249e+01 -8.92148509e+00 1 6.73104872e+00 9.37395610e+00 -2.75194654e+00 | 6.73104872e+00 9.37395610e+00 -2.75194654e+00 2 2.48638721e+01 -1.15323338e+01 7.50855501e+00 | 2.48638721e+01 -1.15323338e+01 7.50855501e+00 3 -1.90659474e+01 2.18809027e+01 4.16487663e+00 | -1.90659474e+01 2.18809027e+01 4.16487663e+00 4 -1.25289734e+01 -1.97225249e+01 -8.92148509e+00 | -1.25289734e+01 -1.97225249e+01 -8.92148509e+00 5 6.73104872e+00 9.37395610e+00 -2.75194654e+00 | 6.73104872e+00 9.37395610e+00 -2.75194654e+00 6 2.48638721e+01 -1.15323338e+01 7.50855501e+00 | 2.48638721e+01 -1.15323338e+01 7.50855501e+00 7 -1.90659474e+01 2.18809027e+01 4.16487663e+00 | -1.90659474e+01 2.18809027e+01 4.16487663e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TTT (Configuration in file "config-Ti-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 241.17710599264493 2^p V(r_1,...,r_N) = 241.1771059926444 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 -8.08281562e+00 -1.23176079e+01 9.68227454e+00 | -8.08281562e+00 -1.23176079e+01 9.68227454e+00 1 9.82077324e+00 2.81397384e+00 1.07842084e+01 | 9.82077324e+00 2.81397384e+00 1.07842084e+01 2 1.36765878e+01 -9.48959802e+00 -5.65277571e+00 | 1.36765878e+01 -9.48959802e+00 -5.65277571e+00 3 -1.54145454e+01 1.89932321e+01 -1.48137072e+01 | -1.54145454e+01 1.89932321e+01 -1.48137072e+01 4 -8.08281562e+00 -1.23176079e+01 9.68227454e+00 | -8.08281562e+00 -1.23176079e+01 9.68227454e+00 5 9.82077324e+00 2.81397384e+00 1.07842084e+01 | 9.82077324e+00 2.81397384e+00 1.07842084e+01 6 1.36765878e+01 -9.48959802e+00 -5.65277571e+00 | 1.36765878e+01 -9.48959802e+00 -5.65277571e+00 7 -1.54145454e+01 1.89932321e+01 -1.48137072e+01 | -1.54145454e+01 1.89932321e+01 -1.48137072e+01 8 -8.08281562e+00 -1.23176079e+01 9.68227454e+00 | -8.08281562e+00 -1.23176079e+01 9.68227454e+00 9 9.82077324e+00 2.81397384e+00 1.07842084e+01 | 9.82077324e+00 2.81397384e+00 1.07842084e+01 10 1.36765878e+01 -9.48959802e+00 -5.65277571e+00 | 1.36765878e+01 -9.48959802e+00 -5.65277571e+00 11 -1.54145454e+01 1.89932321e+01 -1.48137072e+01 | -1.54145454e+01 1.89932321e+01 -1.48137072e+01 12 -8.08281562e+00 -1.23176079e+01 9.68227454e+00 | -8.08281562e+00 -1.23176079e+01 9.68227454e+00 13 9.82077324e+00 2.81397384e+00 1.07842084e+01 | 9.82077324e+00 2.81397384e+00 1.07842084e+01 14 1.36765878e+01 -9.48959802e+00 -5.65277571e+00 | 1.36765878e+01 -9.48959802e+00 -5.65277571e+00 15 -1.54145454e+01 1.89932321e+01 -1.48137072e+01 | -1.54145454e+01 1.89932321e+01 -1.48137072e+01 16 -8.08281562e+00 -1.23176079e+01 9.68227454e+00 | -8.08281562e+00 -1.23176079e+01 9.68227454e+00 17 9.82077324e+00 2.81397384e+00 1.07842084e+01 | 9.82077324e+00 2.81397384e+00 1.07842084e+01 18 1.36765878e+01 -9.48959802e+00 -5.65277571e+00 | 1.36765878e+01 -9.48959802e+00 -5.65277571e+00 19 -1.54145454e+01 1.89932321e+01 -1.48137072e+01 | -1.54145454e+01 1.89932321e+01 -1.48137072e+01 20 -8.08281562e+00 -1.23176079e+01 9.68227454e+00 | -8.08281562e+00 -1.23176079e+01 9.68227454e+00 21 9.82077324e+00 2.81397384e+00 1.07842084e+01 | 9.82077324e+00 2.81397384e+00 1.07842084e+01 22 1.36765878e+01 -9.48959802e+00 -5.65277571e+00 | 1.36765878e+01 -9.48959802e+00 -5.65277571e+00 23 -1.54145454e+01 1.89932321e+01 -1.48137072e+01 | -1.54145454e+01 1.89932321e+01 -1.48137072e+01 24 -8.08281562e+00 -1.23176079e+01 9.68227454e+00 | -8.08281562e+00 -1.23176079e+01 9.68227454e+00 25 9.82077324e+00 2.81397384e+00 1.07842084e+01 | 9.82077324e+00 2.81397384e+00 1.07842084e+01 26 1.36765878e+01 -9.48959802e+00 -5.65277571e+00 | 1.36765878e+01 -9.48959802e+00 -5.65277571e+00 27 -1.54145454e+01 1.89932321e+01 -1.48137072e+01 | -1.54145454e+01 1.89932321e+01 -1.48137072e+01 28 -8.08281562e+00 -1.23176079e+01 9.68227454e+00 | -8.08281562e+00 -1.23176079e+01 9.68227454e+00 29 9.82077324e+00 2.81397384e+00 1.07842084e+01 | 9.82077324e+00 2.81397384e+00 1.07842084e+01 30 1.36765878e+01 -9.48959802e+00 -5.65277571e+00 | 1.36765878e+01 -9.48959802e+00 -5.65277571e+00 31 -1.54145454e+01 1.89932321e+01 -1.48137072e+01 | -1.54145454e+01 1.89932321e+01 -1.48137072e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TTF (Configuration in file "config-Ti-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 106.51474157337 2^p V(r_1,...,r_N) = 106.51474157337007 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 1.51789155e+00 -2.02284715e+00 -2.33631044e+01 | 1.51789155e+00 -2.02284715e+00 -2.33631044e+01 1 3.98146454e+00 1.21747000e+01 -2.50708747e+01 | 3.98146454e+00 1.21747000e+01 -2.50708747e+01 2 -2.35082530e-01 -5.44591334e+00 2.59450388e+01 | -2.35082530e-01 -5.44591334e+00 2.59450388e+01 3 -5.26427356e+00 -4.70593950e+00 2.24889403e+01 | -5.26427356e+00 -4.70593950e+00 2.24889403e+01 4 1.51789155e+00 -2.02284715e+00 -2.33631044e+01 | 1.51789155e+00 -2.02284715e+00 -2.33631044e+01 5 3.98146454e+00 1.21747000e+01 -2.50708747e+01 | 3.98146454e+00 1.21747000e+01 -2.50708747e+01 6 -2.35082530e-01 -5.44591334e+00 2.59450388e+01 | -2.35082530e-01 -5.44591334e+00 2.59450388e+01 7 -5.26427356e+00 -4.70593950e+00 2.24889403e+01 | -5.26427356e+00 -4.70593950e+00 2.24889403e+01 8 1.51789155e+00 -2.02284715e+00 -2.33631044e+01 | 1.51789155e+00 -2.02284715e+00 -2.33631044e+01 9 3.98146454e+00 1.21747000e+01 -2.50708747e+01 | 3.98146454e+00 1.21747000e+01 -2.50708747e+01 10 -2.35082530e-01 -5.44591334e+00 2.59450388e+01 | -2.35082530e-01 -5.44591334e+00 2.59450388e+01 11 -5.26427356e+00 -4.70593950e+00 2.24889403e+01 | -5.26427356e+00 -4.70593950e+00 2.24889403e+01 12 1.51789155e+00 -2.02284715e+00 -2.33631044e+01 | 1.51789155e+00 -2.02284715e+00 -2.33631044e+01 13 3.98146454e+00 1.21747000e+01 -2.50708747e+01 | 3.98146454e+00 1.21747000e+01 -2.50708747e+01 14 -2.35082530e-01 -5.44591334e+00 2.59450388e+01 | -2.35082530e-01 -5.44591334e+00 2.59450388e+01 15 -5.26427356e+00 -4.70593950e+00 2.24889403e+01 | -5.26427356e+00 -4.70593950e+00 2.24889403e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TFT (Configuration in file "config-Ti-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 60.49391810064074 2^p V(r_1,...,r_N) = 60.49391810064078 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.41295336e+00 -1.81419060e+01 -3.29779287e+00 | -6.41295336e+00 -1.81419060e+01 -3.29779287e+00 1 1.27812922e+01 1.77585653e+01 -7.78221618e+00 | 1.27812922e+01 1.77585653e+01 -7.78221618e+00 2 4.40978512e+00 -1.56915416e+01 2.83542335e+00 | 4.40978512e+00 -1.56915416e+01 2.83542335e+00 3 -1.07781240e+01 1.60748823e+01 8.24458571e+00 | -1.07781240e+01 1.60748823e+01 8.24458571e+00 4 -6.41295336e+00 -1.81419060e+01 -3.29779287e+00 | -6.41295336e+00 -1.81419060e+01 -3.29779287e+00 5 1.27812922e+01 1.77585653e+01 -7.78221618e+00 | 1.27812922e+01 1.77585653e+01 -7.78221618e+00 6 4.40978512e+00 -1.56915416e+01 2.83542335e+00 | 4.40978512e+00 -1.56915416e+01 2.83542335e+00 7 -1.07781240e+01 1.60748823e+01 8.24458571e+00 | -1.07781240e+01 1.60748823e+01 8.24458571e+00 8 -6.41295336e+00 -1.81419060e+01 -3.29779287e+00 | -6.41295336e+00 -1.81419060e+01 -3.29779287e+00 9 1.27812922e+01 1.77585653e+01 -7.78221618e+00 | 1.27812922e+01 1.77585653e+01 -7.78221618e+00 10 4.40978512e+00 -1.56915416e+01 2.83542335e+00 | 4.40978512e+00 -1.56915416e+01 2.83542335e+00 11 -1.07781240e+01 1.60748823e+01 8.24458571e+00 | -1.07781240e+01 1.60748823e+01 8.24458571e+00 12 -6.41295336e+00 -1.81419060e+01 -3.29779287e+00 | -6.41295336e+00 -1.81419060e+01 -3.29779287e+00 13 1.27812922e+01 1.77585653e+01 -7.78221618e+00 | 1.27812922e+01 1.77585653e+01 -7.78221618e+00 14 4.40978512e+00 -1.56915416e+01 2.83542335e+00 | 4.40978512e+00 -1.56915416e+01 2.83542335e+00 15 -1.07781240e+01 1.60748823e+01 8.24458571e+00 | -1.07781240e+01 1.60748823e+01 8.24458571e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TFF (Configuration in file "config-Ti-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5.622014277080496 2^p V(r_1,...,r_N) = 5.622014277080499 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 -1.05189371e-01 -1.13392640e+01 -9.21480985e+00 | -1.05189371e-01 -1.13392640e+01 -9.21480985e+00 1 3.68506819e+00 9.49382213e+00 -1.12844523e+01 | 3.68506819e+00 9.49382213e+00 -1.12844523e+01 2 -1.72418339e+00 -1.15724338e+01 1.00824025e+01 | -1.72418339e+00 -1.15724338e+01 1.00824025e+01 3 -1.85569543e+00 1.34178757e+01 1.04168597e+01 | -1.85569543e+00 1.34178757e+01 1.04168597e+01 4 -1.05189371e-01 -1.13392640e+01 -9.21480985e+00 | -1.05189371e-01 -1.13392640e+01 -9.21480985e+00 5 3.68506819e+00 9.49382213e+00 -1.12844523e+01 | 3.68506819e+00 9.49382213e+00 -1.12844523e+01 6 -1.72418339e+00 -1.15724338e+01 1.00824025e+01 | -1.72418339e+00 -1.15724338e+01 1.00824025e+01 7 -1.85569543e+00 1.34178757e+01 1.04168597e+01 | -1.85569543e+00 1.34178757e+01 1.04168597e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FTT (Configuration in file "config-Ti-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 97.19375643771987 2^p V(r_1,...,r_N) = 97.19375643771995 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 -2.66666157e+01 9.55531157e+00 -9.40822252e+00 | -2.66666157e+01 9.55531157e+00 -9.40822252e+00 1 1.99097850e+01 -1.22141354e+01 -1.14402425e+01 | 1.99097850e+01 -1.22141354e+01 -1.14402425e+01 2 2.56853249e+01 9.99200649e+00 1.81610000e+01 | 2.56853249e+01 9.99200649e+00 1.81610000e+01 3 -1.89284941e+01 -7.33318261e+00 2.68746503e+00 | -1.89284941e+01 -7.33318261e+00 2.68746503e+00 4 -2.66666157e+01 9.55531157e+00 -9.40822252e+00 | -2.66666157e+01 9.55531157e+00 -9.40822252e+00 5 1.99097850e+01 -1.22141354e+01 -1.14402425e+01 | 1.99097850e+01 -1.22141354e+01 -1.14402425e+01 6 2.56853249e+01 9.99200649e+00 1.81610000e+01 | 2.56853249e+01 9.99200649e+00 1.81610000e+01 7 -1.89284941e+01 -7.33318261e+00 2.68746503e+00 | -1.89284941e+01 -7.33318261e+00 2.68746503e+00 8 -2.66666157e+01 9.55531157e+00 -9.40822252e+00 | -2.66666157e+01 9.55531157e+00 -9.40822252e+00 9 1.99097850e+01 -1.22141354e+01 -1.14402425e+01 | 1.99097850e+01 -1.22141354e+01 -1.14402425e+01 10 2.56853249e+01 9.99200649e+00 1.81610000e+01 | 2.56853249e+01 9.99200649e+00 1.81610000e+01 11 -1.89284941e+01 -7.33318261e+00 2.68746503e+00 | -1.89284941e+01 -7.33318261e+00 2.68746503e+00 12 -2.66666157e+01 9.55531157e+00 -9.40822252e+00 | -2.66666157e+01 9.55531157e+00 -9.40822252e+00 13 1.99097850e+01 -1.22141354e+01 -1.14402425e+01 | 1.99097850e+01 -1.22141354e+01 -1.14402425e+01 14 2.56853249e+01 9.99200649e+00 1.81610000e+01 | 2.56853249e+01 9.99200649e+00 1.81610000e+01 15 -1.89284941e+01 -7.33318261e+00 2.68746503e+00 | -1.89284941e+01 -7.33318261e+00 2.68746503e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FTF (Configuration in file "config-Ti-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 70.92007438556026 2^p V(r_1,...,r_N) = 70.92007438556026 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 -2.65994636e+01 -7.14522836e+00 -3.08355517e+01 | -2.65994636e+01 -7.14522836e+00 -3.08355517e+01 1 2.36436228e+01 -1.67106576e+01 -3.30785515e+01 | 2.36436228e+01 -1.67106576e+01 -3.30785515e+01 2 2.48982709e+01 1.36381318e+01 3.44461676e+01 | 2.48982709e+01 1.36381318e+01 3.44461676e+01 3 -2.19424301e+01 1.02177542e+01 2.94679357e+01 | -2.19424301e+01 1.02177542e+01 2.94679357e+01 4 -2.65994636e+01 -7.14522836e+00 -3.08355517e+01 | -2.65994636e+01 -7.14522836e+00 -3.08355517e+01 5 2.36436228e+01 -1.67106576e+01 -3.30785515e+01 | 2.36436228e+01 -1.67106576e+01 -3.30785515e+01 6 2.48982709e+01 1.36381318e+01 3.44461676e+01 | 2.48982709e+01 1.36381318e+01 3.44461676e+01 7 -2.19424301e+01 1.02177542e+01 2.94679357e+01 | -2.19424301e+01 1.02177542e+01 2.94679357e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FFT (Configuration in file "config-Ti-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4.027468053307401 2^p V(r_1,...,r_N) = 4.027468053307407 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 -9.18446291e+00 -1.19304775e+01 -5.30656587e+00 | -9.18446291e+00 -1.19304775e+01 -5.30656587e+00 1 1.10442504e+01 1.56536630e+01 -4.39592446e+00 | 1.10442504e+01 1.56536630e+01 -4.39592446e+00 2 8.00711468e+00 -1.47315269e+01 2.25271770e+00 | 8.00711468e+00 -1.47315269e+01 2.25271770e+00 3 -9.86690220e+00 1.10083413e+01 7.44977263e+00 | -9.86690220e+00 1.10083413e+01 7.44977263e+00 4 -9.18446291e+00 -1.19304775e+01 -5.30656587e+00 | -9.18446291e+00 -1.19304775e+01 -5.30656587e+00 5 1.10442504e+01 1.56536630e+01 -4.39592446e+00 | 1.10442504e+01 1.56536630e+01 -4.39592446e+00 6 8.00711468e+00 -1.47315269e+01 2.25271770e+00 | 8.00711468e+00 -1.47315269e+01 2.25271770e+00 7 -9.86690220e+00 1.10083413e+01 7.44977263e+00 | -9.86690220e+00 1.10083413e+01 7.44977263e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ni Ti, PBC = TTT (Configuration in file "config-AlNiTi-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)) = 333.87033296320527 2^p V(r_1,...,r_N) = 333.8703329632053 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 3.21134554e+01 2.64532075e+01 1.95722084e+01 | 3.21134554e+01 2.64532075e+01 1.95722084e+01 1 -2.22472991e+01 -2.08026723e+01 2.08664825e+01 | -2.22472991e+01 -2.08026723e+01 2.08664825e+01 2 -6.35784976e+01 4.50737443e+01 -2.36188612e+01 | -6.35784976e+01 4.50737443e+01 -2.36188612e+01 3 5.37123412e+01 -5.07242795e+01 -1.68198298e+01 | 5.37123412e+01 -5.07242795e+01 -1.68198298e+01 4 3.21134554e+01 2.64532075e+01 1.95722084e+01 | 3.21134554e+01 2.64532075e+01 1.95722084e+01 5 -2.22472991e+01 -2.08026723e+01 2.08664825e+01 | -2.22472991e+01 -2.08026723e+01 2.08664825e+01 6 -6.35784976e+01 4.50737443e+01 -2.36188612e+01 | -6.35784976e+01 4.50737443e+01 -2.36188612e+01 7 5.37123412e+01 -5.07242795e+01 -1.68198298e+01 | 5.37123412e+01 -5.07242795e+01 -1.68198298e+01 8 3.21134554e+01 2.64532075e+01 1.95722084e+01 | 3.21134554e+01 2.64532075e+01 1.95722084e+01 9 -2.22472991e+01 -2.08026723e+01 2.08664825e+01 | -2.22472991e+01 -2.08026723e+01 2.08664825e+01 10 -6.35784976e+01 4.50737443e+01 -2.36188612e+01 | -6.35784976e+01 4.50737443e+01 -2.36188612e+01 11 5.37123412e+01 -5.07242795e+01 -1.68198298e+01 | 5.37123412e+01 -5.07242795e+01 -1.68198298e+01 12 3.21134554e+01 2.64532075e+01 1.95722084e+01 | 3.21134554e+01 2.64532075e+01 1.95722084e+01 13 -2.22472991e+01 -2.08026723e+01 2.08664825e+01 | -2.22472991e+01 -2.08026723e+01 2.08664825e+01 14 -6.35784976e+01 4.50737443e+01 -2.36188612e+01 | -6.35784976e+01 4.50737443e+01 -2.36188612e+01 15 5.37123412e+01 -5.07242795e+01 -1.68198298e+01 | 5.37123412e+01 -5.07242795e+01 -1.68198298e+01 16 3.21134554e+01 2.64532075e+01 1.95722084e+01 | 3.21134554e+01 2.64532075e+01 1.95722084e+01 17 -2.22472991e+01 -2.08026723e+01 2.08664825e+01 | -2.22472991e+01 -2.08026723e+01 2.08664825e+01 18 -6.35784976e+01 4.50737443e+01 -2.36188612e+01 | -6.35784976e+01 4.50737443e+01 -2.36188612e+01 19 5.37123412e+01 -5.07242795e+01 -1.68198298e+01 | 5.37123412e+01 -5.07242795e+01 -1.68198298e+01 20 3.21134554e+01 2.64532075e+01 1.95722084e+01 | 3.21134554e+01 2.64532075e+01 1.95722084e+01 21 -2.22472991e+01 -2.08026723e+01 2.08664825e+01 | -2.22472991e+01 -2.08026723e+01 2.08664825e+01 22 -6.35784976e+01 4.50737443e+01 -2.36188612e+01 | -6.35784976e+01 4.50737443e+01 -2.36188612e+01 23 5.37123412e+01 -5.07242795e+01 -1.68198298e+01 | 5.37123412e+01 -5.07242795e+01 -1.68198298e+01 24 3.21134554e+01 2.64532075e+01 1.95722084e+01 | 3.21134554e+01 2.64532075e+01 1.95722084e+01 25 -2.22472991e+01 -2.08026723e+01 2.08664825e+01 | -2.22472991e+01 -2.08026723e+01 2.08664825e+01 26 -6.35784976e+01 4.50737443e+01 -2.36188612e+01 | -6.35784976e+01 4.50737443e+01 -2.36188612e+01 27 5.37123412e+01 -5.07242795e+01 -1.68198298e+01 | 5.37123412e+01 -5.07242795e+01 -1.68198298e+01 28 3.21134554e+01 2.64532075e+01 1.95722084e+01 | 3.21134554e+01 2.64532075e+01 1.95722084e+01 29 -2.22472991e+01 -2.08026723e+01 2.08664825e+01 | -2.22472991e+01 -2.08026723e+01 2.08664825e+01 30 -6.35784976e+01 4.50737443e+01 -2.36188612e+01 | -6.35784976e+01 4.50737443e+01 -2.36188612e+01 31 5.37123412e+01 -5.07242795e+01 -1.68198298e+01 | 5.37123412e+01 -5.07242795e+01 -1.68198298e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ni Ti, PBC = TTF (Configuration in file "config-AlNiTi-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)) = 52.00935353812945 2^p V(r_1,...,r_N) = 52.00935353812944 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 -7.45783991e+00 -1.31421775e+00 -1.30036878e+01 | -7.45783991e+00 -1.31421775e+00 -1.30036878e+01 1 9.06707785e+00 2.09300395e+00 -3.36876952e+01 | 9.06707785e+00 2.09300395e+00 -3.36876952e+01 2 2.67378466e+01 -2.21923725e+01 2.19703703e+01 | 2.67378466e+01 -2.21923725e+01 2.19703703e+01 3 -2.83470845e+01 2.14135863e+01 2.47210127e+01 | -2.83470845e+01 2.14135863e+01 2.47210127e+01 4 -7.45783991e+00 -1.31421775e+00 -1.30036878e+01 | -7.45783991e+00 -1.31421775e+00 -1.30036878e+01 5 9.06707785e+00 2.09300395e+00 -3.36876952e+01 | 9.06707785e+00 2.09300395e+00 -3.36876952e+01 6 2.67378466e+01 -2.21923725e+01 2.19703703e+01 | 2.67378466e+01 -2.21923725e+01 2.19703703e+01 7 -2.83470845e+01 2.14135863e+01 2.47210127e+01 | -2.83470845e+01 2.14135863e+01 2.47210127e+01 8 -7.45783991e+00 -1.31421775e+00 -1.30036878e+01 | -7.45783991e+00 -1.31421775e+00 -1.30036878e+01 9 9.06707785e+00 2.09300395e+00 -3.36876952e+01 | 9.06707785e+00 2.09300395e+00 -3.36876952e+01 10 2.67378466e+01 -2.21923725e+01 2.19703703e+01 | 2.67378466e+01 -2.21923725e+01 2.19703703e+01 11 -2.83470845e+01 2.14135863e+01 2.47210127e+01 | -2.83470845e+01 2.14135863e+01 2.47210127e+01 12 -7.45783991e+00 -1.31421775e+00 -1.30036878e+01 | -7.45783991e+00 -1.31421775e+00 -1.30036878e+01 13 9.06707785e+00 2.09300395e+00 -3.36876952e+01 | 9.06707785e+00 2.09300395e+00 -3.36876952e+01 14 2.67378466e+01 -2.21923725e+01 2.19703703e+01 | 2.67378466e+01 -2.21923725e+01 2.19703703e+01 15 -2.83470845e+01 2.14135863e+01 2.47210127e+01 | -2.83470845e+01 2.14135863e+01 2.47210127e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ni Ti, PBC = TFT (Configuration in file "config-AlNiTi-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)) = 97.50353407003827 2^p V(r_1,...,r_N) = 97.50353407003828 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 -2.14196813e+01 -3.81215300e+01 -2.34590923e+01 | -2.14196813e+01 -3.81215300e+01 -2.34590923e+01 1 1.47200261e+01 2.20636917e+01 -7.45837130e+00 | 1.47200261e+01 2.20636917e+01 -7.45837130e+00 2 2.39360692e+01 -2.19988098e+01 1.33965261e+01 | 2.39360692e+01 -2.19988098e+01 1.33965261e+01 3 -1.72364140e+01 3.80566481e+01 1.75209375e+01 | -1.72364140e+01 3.80566481e+01 1.75209375e+01 4 -2.14196813e+01 -3.81215300e+01 -2.34590923e+01 | -2.14196813e+01 -3.81215300e+01 -2.34590923e+01 5 1.47200261e+01 2.20636917e+01 -7.45837130e+00 | 1.47200261e+01 2.20636917e+01 -7.45837130e+00 6 2.39360692e+01 -2.19988098e+01 1.33965261e+01 | 2.39360692e+01 -2.19988098e+01 1.33965261e+01 7 -1.72364140e+01 3.80566481e+01 1.75209375e+01 | -1.72364140e+01 3.80566481e+01 1.75209375e+01 8 -2.14196813e+01 -3.81215300e+01 -2.34590923e+01 | -2.14196813e+01 -3.81215300e+01 -2.34590923e+01 9 1.47200261e+01 2.20636917e+01 -7.45837130e+00 | 1.47200261e+01 2.20636917e+01 -7.45837130e+00 10 2.39360692e+01 -2.19988098e+01 1.33965261e+01 | 2.39360692e+01 -2.19988098e+01 1.33965261e+01 11 -1.72364140e+01 3.80566481e+01 1.75209375e+01 | -1.72364140e+01 3.80566481e+01 1.75209375e+01 12 -2.14196813e+01 -3.81215300e+01 -2.34590923e+01 | -2.14196813e+01 -3.81215300e+01 -2.34590923e+01 13 1.47200261e+01 2.20636917e+01 -7.45837130e+00 | 1.47200261e+01 2.20636917e+01 -7.45837130e+00 14 2.39360692e+01 -2.19988098e+01 1.33965261e+01 | 2.39360692e+01 -2.19988098e+01 1.33965261e+01 15 -1.72364140e+01 3.80566481e+01 1.75209375e+01 | -1.72364140e+01 3.80566481e+01 1.75209375e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ni Ti, PBC = TFF (Configuration in file "config-AlNiTi-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)) = 46.85574335359544 2^p V(r_1,...,r_N) = 46.85574335359544 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 -3.33057701e+01 -3.65757893e+01 -4.04625559e+01 | -3.33057701e+01 -3.65757893e+01 -4.04625559e+01 1 2.50814849e+01 4.50071711e+01 -2.99926378e+01 | 2.50814849e+01 4.50071711e+01 -2.99926378e+01 2 2.12147460e+01 -2.10919048e+01 2.82060293e+01 | 2.12147460e+01 -2.10919048e+01 2.82060293e+01 3 -1.29904608e+01 1.26605231e+01 4.22491645e+01 | -1.29904608e+01 1.26605231e+01 4.22491645e+01 4 -3.33057701e+01 -3.65757893e+01 -4.04625559e+01 | -3.33057701e+01 -3.65757893e+01 -4.04625559e+01 5 2.50814849e+01 4.50071711e+01 -2.99926378e+01 | 2.50814849e+01 4.50071711e+01 -2.99926378e+01 6 2.12147460e+01 -2.10919048e+01 2.82060293e+01 | 2.12147460e+01 -2.10919048e+01 2.82060293e+01 7 -1.29904608e+01 1.26605231e+01 4.22491645e+01 | -1.29904608e+01 1.26605231e+01 4.22491645e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ni Ti, PBC = FTT (Configuration in file "config-AlNiTi-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)) = 105.20128694567593 2^p V(r_1,...,r_N) = 105.20128694567592 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 -2.45435560e+01 2.04618681e+01 -1.57896258e+01 | -2.45435560e+01 2.04618681e+01 -1.57896258e+01 1 3.69422950e+01 -2.13900302e+01 -1.61214466e+01 | 3.69422950e+01 -2.13900302e+01 -1.61214466e+01 2 2.15676940e+01 1.96428343e+01 1.25205242e+01 | 2.15676940e+01 1.96428343e+01 1.25205242e+01 3 -3.39664330e+01 -1.87146722e+01 1.93905482e+01 | -3.39664330e+01 -1.87146722e+01 1.93905482e+01 4 -2.45435560e+01 2.04618681e+01 -1.57896258e+01 | -2.45435560e+01 2.04618681e+01 -1.57896258e+01 5 3.69422950e+01 -2.13900302e+01 -1.61214466e+01 | 3.69422950e+01 -2.13900302e+01 -1.61214466e+01 6 2.15676940e+01 1.96428343e+01 1.25205242e+01 | 2.15676940e+01 1.96428343e+01 1.25205242e+01 7 -3.39664330e+01 -1.87146722e+01 1.93905482e+01 | -3.39664330e+01 -1.87146722e+01 1.93905482e+01 8 -2.45435560e+01 2.04618681e+01 -1.57896258e+01 | -2.45435560e+01 2.04618681e+01 -1.57896258e+01 9 3.69422950e+01 -2.13900302e+01 -1.61214466e+01 | 3.69422950e+01 -2.13900302e+01 -1.61214466e+01 10 2.15676940e+01 1.96428343e+01 1.25205242e+01 | 2.15676940e+01 1.96428343e+01 1.25205242e+01 11 -3.39664330e+01 -1.87146722e+01 1.93905482e+01 | -3.39664330e+01 -1.87146722e+01 1.93905482e+01 12 -2.45435560e+01 2.04618681e+01 -1.57896258e+01 | -2.45435560e+01 2.04618681e+01 -1.57896258e+01 13 3.69422950e+01 -2.13900302e+01 -1.61214466e+01 | 3.69422950e+01 -2.13900302e+01 -1.61214466e+01 14 2.15676940e+01 1.96428343e+01 1.25205242e+01 | 2.15676940e+01 1.96428343e+01 1.25205242e+01 15 -3.39664330e+01 -1.87146722e+01 1.93905482e+01 | -3.39664330e+01 -1.87146722e+01 1.93905482e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ni Ti, PBC = FTF (Configuration in file "config-AlNiTi-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 66.82760964605707 2^p V(r_1,...,r_N) = 66.82760964605707 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 -4.85587682e+01 -4.12350273e+01 -2.89698932e+01 | -4.85587682e+01 -4.12350273e+01 -2.89698932e+01 1 6.54885923e+01 2.84206745e+01 -3.29322110e+01 | 6.54885923e+01 2.84206745e+01 -3.29322110e+01 2 2.83492718e+01 -1.89700364e+01 2.57362035e+01 | 2.83492718e+01 -1.89700364e+01 2.57362035e+01 3 -4.52790958e+01 3.17843892e+01 3.61659006e+01 | -4.52790958e+01 3.17843892e+01 3.61659006e+01 4 -4.85587682e+01 -4.12350273e+01 -2.89698932e+01 | -4.85587682e+01 -4.12350273e+01 -2.89698932e+01 5 6.54885923e+01 2.84206745e+01 -3.29322110e+01 | 6.54885923e+01 2.84206745e+01 -3.29322110e+01 6 2.83492718e+01 -1.89700364e+01 2.57362035e+01 | 2.83492718e+01 -1.89700364e+01 2.57362035e+01 7 -4.52790958e+01 3.17843892e+01 3.61659006e+01 | -4.52790958e+01 3.17843892e+01 3.61659006e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ni Ti, PBC = FFT (Configuration in file "config-AlNiTi-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)) = 23.27744839770781 2^p V(r_1,...,r_N) = 23.277448397707833 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 -7.55205275e+00 -1.55092734e+01 1.45565201e+01 | -7.55205275e+00 -1.55092734e+01 1.45565201e+01 1 1.33394252e+01 3.23593528e+01 1.93184595e+01 | 1.33394252e+01 3.23593528e+01 1.93184595e+01 2 1.79683965e+01 -4.45859476e+01 -1.70293610e+01 | 1.79683965e+01 -4.45859476e+01 -1.70293610e+01 3 -2.37557690e+01 2.77358682e+01 -1.68456185e+01 | -2.37557690e+01 2.77358682e+01 -1.68456185e+01 4 -7.55205275e+00 -1.55092734e+01 1.45565201e+01 | -7.55205275e+00 -1.55092734e+01 1.45565201e+01 5 1.33394252e+01 3.23593528e+01 1.93184595e+01 | 1.33394252e+01 3.23593528e+01 1.93184595e+01 6 1.79683965e+01 -4.45859476e+01 -1.70293610e+01 | 1.79683965e+01 -4.45859476e+01 -1.70293610e+01 7 -2.37557690e+01 2.77358682e+01 -1.68456185e+01 | -2.37557690e+01 2.77358682e+01 -1.68456185e+01 ------------------------------------------------------------------------------------------------------------------------ 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 (2022-11-29 18:21:55) ===