!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_DongKimKo_2012_CoAl__MO_099716416216_001 Supported species : Al Co 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)) = 157.8930177948434 2^p V(r_1,...,r_N) = 157.89301779484418 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 1.28905415e+01 -1.37420446e+01 -2.08827980e+00 | 1.28905415e+01 -1.37420446e+01 -2.08827980e+00 1 -2.13285354e+01 9.29450321e+00 -6.44641541e+00 | -2.13285354e+01 9.29450321e+00 -6.44641541e+00 2 -3.20842912e+00 -1.52798221e+00 -2.80594822e+00 | -3.20842912e+00 -1.52798221e+00 -2.80594822e+00 3 1.16464231e+01 5.97552361e+00 1.13406434e+01 | 1.16464231e+01 5.97552361e+00 1.13406434e+01 4 1.28905415e+01 -1.37420446e+01 -2.08827980e+00 | 1.28905415e+01 -1.37420446e+01 -2.08827980e+00 5 -2.13285354e+01 9.29450321e+00 -6.44641541e+00 | -2.13285354e+01 9.29450321e+00 -6.44641541e+00 6 -3.20842912e+00 -1.52798221e+00 -2.80594822e+00 | -3.20842912e+00 -1.52798221e+00 -2.80594822e+00 7 1.16464231e+01 5.97552361e+00 1.13406434e+01 | 1.16464231e+01 5.97552361e+00 1.13406434e+01 8 1.28905415e+01 -1.37420446e+01 -2.08827980e+00 | 1.28905415e+01 -1.37420446e+01 -2.08827980e+00 9 -2.13285354e+01 9.29450321e+00 -6.44641541e+00 | -2.13285354e+01 9.29450321e+00 -6.44641541e+00 10 -3.20842912e+00 -1.52798221e+00 -2.80594822e+00 | -3.20842912e+00 -1.52798221e+00 -2.80594822e+00 11 1.16464231e+01 5.97552361e+00 1.13406434e+01 | 1.16464231e+01 5.97552361e+00 1.13406434e+01 12 1.28905415e+01 -1.37420446e+01 -2.08827980e+00 | 1.28905415e+01 -1.37420446e+01 -2.08827980e+00 13 -2.13285354e+01 9.29450321e+00 -6.44641541e+00 | -2.13285354e+01 9.29450321e+00 -6.44641541e+00 14 -3.20842912e+00 -1.52798221e+00 -2.80594822e+00 | -3.20842912e+00 -1.52798221e+00 -2.80594822e+00 15 1.16464231e+01 5.97552361e+00 1.13406434e+01 | 1.16464231e+01 5.97552361e+00 1.13406434e+01 16 1.28905415e+01 -1.37420446e+01 -2.08827980e+00 | 1.28905415e+01 -1.37420446e+01 -2.08827980e+00 17 -2.13285354e+01 9.29450321e+00 -6.44641541e+00 | -2.13285354e+01 9.29450321e+00 -6.44641541e+00 18 -3.20842912e+00 -1.52798221e+00 -2.80594822e+00 | -3.20842912e+00 -1.52798221e+00 -2.80594822e+00 19 1.16464231e+01 5.97552361e+00 1.13406434e+01 | 1.16464231e+01 5.97552361e+00 1.13406434e+01 20 1.28905415e+01 -1.37420446e+01 -2.08827980e+00 | 1.28905415e+01 -1.37420446e+01 -2.08827980e+00 21 -2.13285354e+01 9.29450321e+00 -6.44641541e+00 | -2.13285354e+01 9.29450321e+00 -6.44641541e+00 22 -3.20842912e+00 -1.52798221e+00 -2.80594822e+00 | -3.20842912e+00 -1.52798221e+00 -2.80594822e+00 23 1.16464231e+01 5.97552361e+00 1.13406434e+01 | 1.16464231e+01 5.97552361e+00 1.13406434e+01 24 1.28905415e+01 -1.37420446e+01 -2.08827980e+00 | 1.28905415e+01 -1.37420446e+01 -2.08827980e+00 25 -2.13285354e+01 9.29450321e+00 -6.44641541e+00 | -2.13285354e+01 9.29450321e+00 -6.44641541e+00 26 -3.20842912e+00 -1.52798221e+00 -2.80594822e+00 | -3.20842912e+00 -1.52798221e+00 -2.80594822e+00 27 1.16464231e+01 5.97552361e+00 1.13406434e+01 | 1.16464231e+01 5.97552361e+00 1.13406434e+01 28 1.28905415e+01 -1.37420446e+01 -2.08827980e+00 | 1.28905415e+01 -1.37420446e+01 -2.08827980e+00 29 -2.13285354e+01 9.29450321e+00 -6.44641541e+00 | -2.13285354e+01 9.29450321e+00 -6.44641541e+00 30 -3.20842912e+00 -1.52798221e+00 -2.80594822e+00 | -3.20842912e+00 -1.52798221e+00 -2.80594822e+00 31 1.16464231e+01 5.97552361e+00 1.13406434e+01 | 1.16464231e+01 5.97552361e+00 1.13406434e+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)) = 82.49583691917954 2^p V(r_1,...,r_N) = 82.49583691917972 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 2.32806443e+01 -2.02860715e+01 | 2.11313137e+01 2.32806443e+01 -2.02860715e+01 1 -2.86912554e+01 -1.66407961e+01 -2.42802363e+01 | -2.86912554e+01 -1.66407961e+01 -2.42802363e+01 2 -1.30962658e+01 -6.78993978e+00 1.69304140e+01 | -1.30962658e+01 -6.78993978e+00 1.69304140e+01 3 2.06562075e+01 1.50091554e-01 2.76358937e+01 | 2.06562075e+01 1.50091554e-01 2.76358937e+01 4 2.11313137e+01 2.32806443e+01 -2.02860715e+01 | 2.11313137e+01 2.32806443e+01 -2.02860715e+01 5 -2.86912554e+01 -1.66407961e+01 -2.42802363e+01 | -2.86912554e+01 -1.66407961e+01 -2.42802363e+01 6 -1.30962658e+01 -6.78993978e+00 1.69304140e+01 | -1.30962658e+01 -6.78993978e+00 1.69304140e+01 7 2.06562075e+01 1.50091554e-01 2.76358937e+01 | 2.06562075e+01 1.50091554e-01 2.76358937e+01 8 2.11313137e+01 2.32806443e+01 -2.02860715e+01 | 2.11313137e+01 2.32806443e+01 -2.02860715e+01 9 -2.86912554e+01 -1.66407961e+01 -2.42802363e+01 | -2.86912554e+01 -1.66407961e+01 -2.42802363e+01 10 -1.30962658e+01 -6.78993978e+00 1.69304140e+01 | -1.30962658e+01 -6.78993978e+00 1.69304140e+01 11 2.06562075e+01 1.50091554e-01 2.76358937e+01 | 2.06562075e+01 1.50091554e-01 2.76358937e+01 12 2.11313137e+01 2.32806443e+01 -2.02860715e+01 | 2.11313137e+01 2.32806443e+01 -2.02860715e+01 13 -2.86912554e+01 -1.66407961e+01 -2.42802363e+01 | -2.86912554e+01 -1.66407961e+01 -2.42802363e+01 14 -1.30962658e+01 -6.78993978e+00 1.69304140e+01 | -1.30962658e+01 -6.78993978e+00 1.69304140e+01 15 2.06562075e+01 1.50091554e-01 2.76358937e+01 | 2.06562075e+01 1.50091554e-01 2.76358937e+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)) = 70.92099028215175 2^p V(r_1,...,r_N) = 70.9209902821518 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 1.32877072e+01 -2.15583150e+01 -1.17334531e+01 | 1.32877072e+01 -2.15583150e+01 -1.17334531e+01 1 -1.55247025e+01 2.12418955e+01 -3.49418546e+00 | -1.55247025e+01 2.12418955e+01 -3.49418546e+00 2 -1.50706744e+01 -2.43378326e+01 6.93570088e+00 | -1.50706744e+01 -2.43378326e+01 6.93570088e+00 3 1.73076696e+01 2.46542522e+01 8.29193764e+00 | 1.73076696e+01 2.46542522e+01 8.29193764e+00 4 1.32877072e+01 -2.15583150e+01 -1.17334531e+01 | 1.32877072e+01 -2.15583150e+01 -1.17334531e+01 5 -1.55247025e+01 2.12418955e+01 -3.49418546e+00 | -1.55247025e+01 2.12418955e+01 -3.49418546e+00 6 -1.50706744e+01 -2.43378326e+01 6.93570088e+00 | -1.50706744e+01 -2.43378326e+01 6.93570088e+00 7 1.73076696e+01 2.46542522e+01 8.29193764e+00 | 1.73076696e+01 2.46542522e+01 8.29193764e+00 8 1.32877072e+01 -2.15583150e+01 -1.17334531e+01 | 1.32877072e+01 -2.15583150e+01 -1.17334531e+01 9 -1.55247025e+01 2.12418955e+01 -3.49418546e+00 | -1.55247025e+01 2.12418955e+01 -3.49418546e+00 10 -1.50706744e+01 -2.43378326e+01 6.93570088e+00 | -1.50706744e+01 -2.43378326e+01 6.93570088e+00 11 1.73076696e+01 2.46542522e+01 8.29193764e+00 | 1.73076696e+01 2.46542522e+01 8.29193764e+00 12 1.32877072e+01 -2.15583150e+01 -1.17334531e+01 | 1.32877072e+01 -2.15583150e+01 -1.17334531e+01 13 -1.55247025e+01 2.12418955e+01 -3.49418546e+00 | -1.55247025e+01 2.12418955e+01 -3.49418546e+00 14 -1.50706744e+01 -2.43378326e+01 6.93570088e+00 | -1.50706744e+01 -2.43378326e+01 6.93570088e+00 15 1.73076696e+01 2.46542522e+01 8.29193764e+00 | 1.73076696e+01 2.46542522e+01 8.29193764e+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)) = 24.106911505076344 2^p V(r_1,...,r_N) = 24.106911505076347 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.08409693e+01 -2.23078815e+01 -1.68401896e+01 | 1.08409693e+01 -2.23078815e+01 -1.68401896e+01 1 -1.34555284e+01 2.05549927e+01 -1.58813703e+01 | -1.34555284e+01 2.05549927e+01 -1.58813703e+01 2 -1.13895207e+01 -1.78687080e+01 1.78967125e+01 | -1.13895207e+01 -1.78687080e+01 1.78967125e+01 3 1.40040797e+01 1.96215968e+01 1.48248474e+01 | 1.40040797e+01 1.96215968e+01 1.48248474e+01 4 1.08409693e+01 -2.23078815e+01 -1.68401896e+01 | 1.08409693e+01 -2.23078815e+01 -1.68401896e+01 5 -1.34555284e+01 2.05549927e+01 -1.58813703e+01 | -1.34555284e+01 2.05549927e+01 -1.58813703e+01 6 -1.13895207e+01 -1.78687080e+01 1.78967125e+01 | -1.13895207e+01 -1.78687080e+01 1.78967125e+01 7 1.40040797e+01 1.96215968e+01 1.48248474e+01 | 1.40040797e+01 1.96215968e+01 1.48248474e+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)) = 71.12898345554322 2^p V(r_1,...,r_N) = 71.1289834555431 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 2.36651832e-01 -4.79310875e+00 | -1.75945991e+01 2.36651832e-01 -4.79310875e+00 1 1.78149198e+01 -1.70812115e+01 1.10231242e+01 | 1.78149198e+01 -1.70812115e+01 1.10231242e+01 2 1.93131691e+01 1.85043381e+01 -1.72580807e+01 | 1.93131691e+01 1.85043381e+01 -1.72580807e+01 3 -1.95334898e+01 -1.65977847e+00 1.10280652e+01 | -1.95334898e+01 -1.65977847e+00 1.10280652e+01 4 -1.75945991e+01 2.36651832e-01 -4.79310875e+00 | -1.75945991e+01 2.36651832e-01 -4.79310875e+00 5 1.78149198e+01 -1.70812115e+01 1.10231242e+01 | 1.78149198e+01 -1.70812115e+01 1.10231242e+01 6 1.93131691e+01 1.85043381e+01 -1.72580807e+01 | 1.93131691e+01 1.85043381e+01 -1.72580807e+01 7 -1.95334898e+01 -1.65977847e+00 1.10280652e+01 | -1.95334898e+01 -1.65977847e+00 1.10280652e+01 8 -1.75945991e+01 2.36651832e-01 -4.79310875e+00 | -1.75945991e+01 2.36651832e-01 -4.79310875e+00 9 1.78149198e+01 -1.70812115e+01 1.10231242e+01 | 1.78149198e+01 -1.70812115e+01 1.10231242e+01 10 1.93131691e+01 1.85043381e+01 -1.72580807e+01 | 1.93131691e+01 1.85043381e+01 -1.72580807e+01 11 -1.95334898e+01 -1.65977847e+00 1.10280652e+01 | -1.95334898e+01 -1.65977847e+00 1.10280652e+01 12 -1.75945991e+01 2.36651832e-01 -4.79310875e+00 | -1.75945991e+01 2.36651832e-01 -4.79310875e+00 13 1.78149198e+01 -1.70812115e+01 1.10231242e+01 | 1.78149198e+01 -1.70812115e+01 1.10231242e+01 14 1.93131691e+01 1.85043381e+01 -1.72580807e+01 | 1.93131691e+01 1.85043381e+01 -1.72580807e+01 15 -1.95334898e+01 -1.65977847e+00 1.10280652e+01 | -1.95334898e+01 -1.65977847e+00 1.10280652e+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)) = 31.698695368901234 2^p V(r_1,...,r_N) = 31.698695368901237 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 -5.88460224e-01 -2.22191706e+01 | -2.63495689e+01 -5.88460224e-01 -2.22191706e+01 1 1.90733671e+01 6.37043182e+00 -1.87738103e+01 | 1.90733671e+01 6.37043182e+00 -1.87738103e+01 2 2.51677524e+01 -1.58683324e-01 2.23247309e+01 | 2.51677524e+01 -1.58683324e-01 2.23247309e+01 3 -1.78915506e+01 -5.62328827e+00 1.86682500e+01 | -1.78915506e+01 -5.62328827e+00 1.86682500e+01 4 -2.63495689e+01 -5.88460224e-01 -2.22191706e+01 | -2.63495689e+01 -5.88460224e-01 -2.22191706e+01 5 1.90733671e+01 6.37043182e+00 -1.87738103e+01 | 1.90733671e+01 6.37043182e+00 -1.87738103e+01 6 2.51677524e+01 -1.58683324e-01 2.23247309e+01 | 2.51677524e+01 -1.58683324e-01 2.23247309e+01 7 -1.78915506e+01 -5.62328827e+00 1.86682500e+01 | -1.78915506e+01 -5.62328827e+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)) = 51.46600557723532 2^p V(r_1,...,r_N) = 51.466005577235364 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 -2.28675376e+01 1.34835458e+01 | -2.49645913e+01 -2.28675376e+01 1.34835458e+01 1 2.54102277e+01 2.14912052e+01 -1.39774677e+01 | 2.54102277e+01 2.14912052e+01 -1.39774677e+01 2 3.30996399e+01 -2.48917999e+01 -3.46026820e+00 | 3.30996399e+01 -2.48917999e+01 -3.46026820e+00 3 -3.35452763e+01 2.62681324e+01 3.95419016e+00 | -3.35452763e+01 2.62681324e+01 3.95419016e+00 4 -2.49645913e+01 -2.28675376e+01 1.34835458e+01 | -2.49645913e+01 -2.28675376e+01 1.34835458e+01 5 2.54102277e+01 2.14912052e+01 -1.39774677e+01 | 2.54102277e+01 2.14912052e+01 -1.39774677e+01 6 3.30996399e+01 -2.48917999e+01 -3.46026820e+00 | 3.30996399e+01 -2.48917999e+01 -3.46026820e+00 7 -3.35452763e+01 2.62681324e+01 3.95419016e+00 | -3.35452763e+01 2.62681324e+01 3.95419016e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TTT (Configuration in file "config-Co-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)) = -15.431410635664607 2^p V(r_1,...,r_N) = -15.431410635664614 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 -5.69343933e+00 -1.10350545e+01 -1.34116085e+01 | -5.69343933e+00 -1.10350545e+01 -1.34116085e+01 1 6.68363629e+00 2.97393408e+00 -1.15842084e+01 | 6.68363629e+00 2.97393408e+00 -1.15842084e+01 2 5.80999755e+00 -3.14704996e+00 9.62692310e+00 | 5.80999755e+00 -3.14704996e+00 9.62692310e+00 3 -6.80019450e+00 1.12081704e+01 1.53688938e+01 | -6.80019450e+00 1.12081704e+01 1.53688938e+01 4 -5.69343933e+00 -1.10350545e+01 -1.34116085e+01 | -5.69343933e+00 -1.10350545e+01 -1.34116085e+01 5 6.68363629e+00 2.97393408e+00 -1.15842084e+01 | 6.68363629e+00 2.97393408e+00 -1.15842084e+01 6 5.80999755e+00 -3.14704996e+00 9.62692310e+00 | 5.80999755e+00 -3.14704996e+00 9.62692310e+00 7 -6.80019450e+00 1.12081704e+01 1.53688938e+01 | -6.80019450e+00 1.12081704e+01 1.53688938e+01 8 -5.69343933e+00 -1.10350545e+01 -1.34116085e+01 | -5.69343933e+00 -1.10350545e+01 -1.34116085e+01 9 6.68363629e+00 2.97393408e+00 -1.15842084e+01 | 6.68363629e+00 2.97393408e+00 -1.15842084e+01 10 5.80999755e+00 -3.14704996e+00 9.62692310e+00 | 5.80999755e+00 -3.14704996e+00 9.62692310e+00 11 -6.80019450e+00 1.12081704e+01 1.53688938e+01 | -6.80019450e+00 1.12081704e+01 1.53688938e+01 12 -5.69343933e+00 -1.10350545e+01 -1.34116085e+01 | -5.69343933e+00 -1.10350545e+01 -1.34116085e+01 13 6.68363629e+00 2.97393408e+00 -1.15842084e+01 | 6.68363629e+00 2.97393408e+00 -1.15842084e+01 14 5.80999755e+00 -3.14704996e+00 9.62692310e+00 | 5.80999755e+00 -3.14704996e+00 9.62692310e+00 15 -6.80019450e+00 1.12081704e+01 1.53688938e+01 | -6.80019450e+00 1.12081704e+01 1.53688938e+01 16 -5.69343933e+00 -1.10350545e+01 -1.34116085e+01 | -5.69343933e+00 -1.10350545e+01 -1.34116085e+01 17 6.68363629e+00 2.97393408e+00 -1.15842084e+01 | 6.68363629e+00 2.97393408e+00 -1.15842084e+01 18 5.80999755e+00 -3.14704996e+00 9.62692310e+00 | 5.80999755e+00 -3.14704996e+00 9.62692310e+00 19 -6.80019450e+00 1.12081704e+01 1.53688938e+01 | -6.80019450e+00 1.12081704e+01 1.53688938e+01 20 -5.69343933e+00 -1.10350545e+01 -1.34116085e+01 | -5.69343933e+00 -1.10350545e+01 -1.34116085e+01 21 6.68363629e+00 2.97393408e+00 -1.15842084e+01 | 6.68363629e+00 2.97393408e+00 -1.15842084e+01 22 5.80999755e+00 -3.14704996e+00 9.62692310e+00 | 5.80999755e+00 -3.14704996e+00 9.62692310e+00 23 -6.80019450e+00 1.12081704e+01 1.53688938e+01 | -6.80019450e+00 1.12081704e+01 1.53688938e+01 24 -5.69343933e+00 -1.10350545e+01 -1.34116085e+01 | -5.69343933e+00 -1.10350545e+01 -1.34116085e+01 25 6.68363629e+00 2.97393408e+00 -1.15842084e+01 | 6.68363629e+00 2.97393408e+00 -1.15842084e+01 26 5.80999755e+00 -3.14704996e+00 9.62692310e+00 | 5.80999755e+00 -3.14704996e+00 9.62692310e+00 27 -6.80019450e+00 1.12081704e+01 1.53688938e+01 | -6.80019450e+00 1.12081704e+01 1.53688938e+01 28 -5.69343933e+00 -1.10350545e+01 -1.34116085e+01 | -5.69343933e+00 -1.10350545e+01 -1.34116085e+01 29 6.68363629e+00 2.97393408e+00 -1.15842084e+01 | 6.68363629e+00 2.97393408e+00 -1.15842084e+01 30 5.80999755e+00 -3.14704996e+00 9.62692310e+00 | 5.80999755e+00 -3.14704996e+00 9.62692310e+00 31 -6.80019450e+00 1.12081704e+01 1.53688938e+01 | -6.80019450e+00 1.12081704e+01 1.53688938e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TTF (Configuration in file "config-Co-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)) = 2.6206533568844983 2^p V(r_1,...,r_N) = 2.6206533568845245 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 -9.65365851e+00 1.89583482e+01 -2.35631544e+01 | -9.65365851e+00 1.89583482e+01 -2.35631544e+01 1 9.06084954e+00 -8.21621636e+00 -1.10311191e+01 | 9.06084954e+00 -8.21621636e+00 -1.10311191e+01 2 1.16131832e+01 9.56162724e+00 1.25832874e+01 | 1.16131832e+01 9.56162724e+00 1.25832874e+01 3 -1.10203743e+01 -2.03037591e+01 2.20109860e+01 | -1.10203743e+01 -2.03037591e+01 2.20109860e+01 4 -9.65365851e+00 1.89583482e+01 -2.35631544e+01 | -9.65365851e+00 1.89583482e+01 -2.35631544e+01 5 9.06084954e+00 -8.21621636e+00 -1.10311191e+01 | 9.06084954e+00 -8.21621636e+00 -1.10311191e+01 6 1.16131832e+01 9.56162724e+00 1.25832874e+01 | 1.16131832e+01 9.56162724e+00 1.25832874e+01 7 -1.10203743e+01 -2.03037591e+01 2.20109860e+01 | -1.10203743e+01 -2.03037591e+01 2.20109860e+01 8 -9.65365851e+00 1.89583482e+01 -2.35631544e+01 | -9.65365851e+00 1.89583482e+01 -2.35631544e+01 9 9.06084954e+00 -8.21621636e+00 -1.10311191e+01 | 9.06084954e+00 -8.21621636e+00 -1.10311191e+01 10 1.16131832e+01 9.56162724e+00 1.25832874e+01 | 1.16131832e+01 9.56162724e+00 1.25832874e+01 11 -1.10203743e+01 -2.03037591e+01 2.20109860e+01 | -1.10203743e+01 -2.03037591e+01 2.20109860e+01 12 -9.65365851e+00 1.89583482e+01 -2.35631544e+01 | -9.65365851e+00 1.89583482e+01 -2.35631544e+01 13 9.06084954e+00 -8.21621636e+00 -1.10311191e+01 | 9.06084954e+00 -8.21621636e+00 -1.10311191e+01 14 1.16131832e+01 9.56162724e+00 1.25832874e+01 | 1.16131832e+01 9.56162724e+00 1.25832874e+01 15 -1.10203743e+01 -2.03037591e+01 2.20109860e+01 | -1.10203743e+01 -2.03037591e+01 2.20109860e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TFT (Configuration in file "config-Co-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)) = -10.900186350675593 2^p V(r_1,...,r_N) = -10.900186350675591 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 -8.40394236e+00 -8.86642959e+00 -6.08243697e+00 | -8.40394236e+00 -8.86642959e+00 -6.08243697e+00 1 -1.14734897e-01 1.47189417e+01 -1.41743033e+01 | -1.14734897e-01 1.47189417e+01 -1.41743033e+01 2 7.29973965e+00 -1.58399712e+01 1.28948782e+01 | 7.29973965e+00 -1.58399712e+01 1.28948782e+01 3 1.21893760e+00 9.98745903e+00 7.36186209e+00 | 1.21893760e+00 9.98745903e+00 7.36186209e+00 4 -8.40394236e+00 -8.86642959e+00 -6.08243697e+00 | -8.40394236e+00 -8.86642959e+00 -6.08243697e+00 5 -1.14734897e-01 1.47189417e+01 -1.41743033e+01 | -1.14734897e-01 1.47189417e+01 -1.41743033e+01 6 7.29973965e+00 -1.58399712e+01 1.28948782e+01 | 7.29973965e+00 -1.58399712e+01 1.28948782e+01 7 1.21893760e+00 9.98745903e+00 7.36186209e+00 | 1.21893760e+00 9.98745903e+00 7.36186209e+00 8 -8.40394236e+00 -8.86642959e+00 -6.08243697e+00 | -8.40394236e+00 -8.86642959e+00 -6.08243697e+00 9 -1.14734897e-01 1.47189417e+01 -1.41743033e+01 | -1.14734897e-01 1.47189417e+01 -1.41743033e+01 10 7.29973965e+00 -1.58399712e+01 1.28948782e+01 | 7.29973965e+00 -1.58399712e+01 1.28948782e+01 11 1.21893760e+00 9.98745903e+00 7.36186209e+00 | 1.21893760e+00 9.98745903e+00 7.36186209e+00 12 -8.40394236e+00 -8.86642959e+00 -6.08243697e+00 | -8.40394236e+00 -8.86642959e+00 -6.08243697e+00 13 -1.14734897e-01 1.47189417e+01 -1.41743033e+01 | -1.14734897e-01 1.47189417e+01 -1.41743033e+01 14 7.29973965e+00 -1.58399712e+01 1.28948782e+01 | 7.29973965e+00 -1.58399712e+01 1.28948782e+01 15 1.21893760e+00 9.98745903e+00 7.36186209e+00 | 1.21893760e+00 9.98745903e+00 7.36186209e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TFF (Configuration in file "config-Co-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)) = -14.836843317765183 2^p V(r_1,...,r_N) = -14.836843317765185 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 -1.28195778e+00 -5.44627154e+00 -6.93405138e+00 | -1.28195778e+00 -5.44627154e+00 -6.93405138e+00 1 -3.85714933e-01 2.08454762e+00 -2.47192330e+00 | -3.85714933e-01 2.08454762e+00 -2.47192330e+00 2 -5.66083320e+00 -8.87336493e+00 4.81527069e+00 | -5.66083320e+00 -8.87336493e+00 4.81527069e+00 3 7.32850591e+00 1.22350888e+01 4.59070399e+00 | 7.32850591e+00 1.22350888e+01 4.59070399e+00 4 -1.28195778e+00 -5.44627154e+00 -6.93405138e+00 | -1.28195778e+00 -5.44627154e+00 -6.93405138e+00 5 -3.85714933e-01 2.08454762e+00 -2.47192330e+00 | -3.85714933e-01 2.08454762e+00 -2.47192330e+00 6 -5.66083320e+00 -8.87336493e+00 4.81527069e+00 | -5.66083320e+00 -8.87336493e+00 4.81527069e+00 7 7.32850591e+00 1.22350888e+01 4.59070399e+00 | 7.32850591e+00 1.22350888e+01 4.59070399e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FTT (Configuration in file "config-Co-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)) = 29.26828689313852 2^p V(r_1,...,r_N) = 29.26828689313857 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 -2.16194860e+01 -4.52774406e+00 1.68156134e+01 | -2.16194860e+01 -4.52774406e+00 1.68156134e+01 1 1.45574362e+01 9.67491164e+00 1.01486744e+00 | 1.45574362e+01 9.67491164e+00 1.01486744e+00 2 2.33012953e+01 -7.26637226e+00 -1.17585927e+01 | 2.33012953e+01 -7.26637226e+00 -1.17585927e+01 3 -1.62392455e+01 2.11920468e+00 -6.07188811e+00 | -1.62392455e+01 2.11920468e+00 -6.07188811e+00 4 -2.16194860e+01 -4.52774406e+00 1.68156134e+01 | -2.16194860e+01 -4.52774406e+00 1.68156134e+01 5 1.45574362e+01 9.67491164e+00 1.01486744e+00 | 1.45574362e+01 9.67491164e+00 1.01486744e+00 6 2.33012953e+01 -7.26637226e+00 -1.17585927e+01 | 2.33012953e+01 -7.26637226e+00 -1.17585927e+01 7 -1.62392455e+01 2.11920468e+00 -6.07188811e+00 | -1.62392455e+01 2.11920468e+00 -6.07188811e+00 8 -2.16194860e+01 -4.52774406e+00 1.68156134e+01 | -2.16194860e+01 -4.52774406e+00 1.68156134e+01 9 1.45574362e+01 9.67491164e+00 1.01486744e+00 | 1.45574362e+01 9.67491164e+00 1.01486744e+00 10 2.33012953e+01 -7.26637226e+00 -1.17585927e+01 | 2.33012953e+01 -7.26637226e+00 -1.17585927e+01 11 -1.62392455e+01 2.11920468e+00 -6.07188811e+00 | -1.62392455e+01 2.11920468e+00 -6.07188811e+00 12 -2.16194860e+01 -4.52774406e+00 1.68156134e+01 | -2.16194860e+01 -4.52774406e+00 1.68156134e+01 13 1.45574362e+01 9.67491164e+00 1.01486744e+00 | 1.45574362e+01 9.67491164e+00 1.01486744e+00 14 2.33012953e+01 -7.26637226e+00 -1.17585927e+01 | 2.33012953e+01 -7.26637226e+00 -1.17585927e+01 15 -1.62392455e+01 2.11920468e+00 -6.07188811e+00 | -1.62392455e+01 2.11920468e+00 -6.07188811e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FTF (Configuration in file "config-Co-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)) = -8.388122825785405 2^p V(r_1,...,r_N) = -8.388122825785407 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 -1.58488394e+01 2.89147171e+00 -1.05864868e+01 | -1.58488394e+01 2.89147171e+00 -1.05864868e+01 1 6.24559243e+00 -6.09203921e+00 -1.13593056e+01 | 6.24559243e+00 -6.09203921e+00 -1.13593056e+01 2 1.58567758e+01 6.32226016e+00 1.46648843e+01 | 1.58567758e+01 6.32226016e+00 1.46648843e+01 3 -6.25352881e+00 -3.12169265e+00 7.28090811e+00 | -6.25352881e+00 -3.12169265e+00 7.28090811e+00 4 -1.58488394e+01 2.89147171e+00 -1.05864868e+01 | -1.58488394e+01 2.89147171e+00 -1.05864868e+01 5 6.24559243e+00 -6.09203921e+00 -1.13593056e+01 | 6.24559243e+00 -6.09203921e+00 -1.13593056e+01 6 1.58567758e+01 6.32226016e+00 1.46648843e+01 | 1.58567758e+01 6.32226016e+00 1.46648843e+01 7 -6.25352881e+00 -3.12169265e+00 7.28090811e+00 | -6.25352881e+00 -3.12169265e+00 7.28090811e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FFT (Configuration in file "config-Co-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)) = -9.14463292947545 2^p V(r_1,...,r_N) = -9.144632929475446 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 -1.10592654e+01 -1.47795044e+01 -3.31881705e+00 | -1.10592654e+01 -1.47795044e+01 -3.31881705e+00 1 1.06202878e+01 1.31778743e+01 -5.15561951e+00 | 1.06202878e+01 1.31778743e+01 -5.15561951e+00 2 5.92949446e+00 -7.07471531e+00 7.22468584e+00 | 5.92949446e+00 -7.07471531e+00 7.22468584e+00 3 -5.49051685e+00 8.67634541e+00 1.24975072e+00 | -5.49051685e+00 8.67634541e+00 1.24975072e+00 4 -1.10592654e+01 -1.47795044e+01 -3.31881705e+00 | -1.10592654e+01 -1.47795044e+01 -3.31881705e+00 5 1.06202878e+01 1.31778743e+01 -5.15561951e+00 | 1.06202878e+01 1.31778743e+01 -5.15561951e+00 6 5.92949446e+00 -7.07471531e+00 7.22468584e+00 | 5.92949446e+00 -7.07471531e+00 7.22468584e+00 7 -5.49051685e+00 8.67634541e+00 1.24975072e+00 | -5.49051685e+00 8.67634541e+00 1.24975072e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co, PBC = TTT (Configuration in file "config-AlCo-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)) = 43.896334581841664 2^p V(r_1,...,r_N) = 43.8963345818416 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 -7.06560398e+00 -1.82090837e+01 -9.47858762e+00 | -7.06560398e+00 -1.82090837e+01 -9.47858762e+00 1 1.17649694e+01 1.06206131e+01 -1.43450478e+01 | 1.17649694e+01 1.06206131e+01 -1.43450478e+01 2 3.33417308e+00 1.05651270e+01 6.13445921e+00 | 3.33417308e+00 1.05651270e+01 6.13445921e+00 3 -8.03353850e+00 -2.97665643e+00 1.76891762e+01 | -8.03353850e+00 -2.97665643e+00 1.76891762e+01 4 -7.06560398e+00 -1.82090837e+01 -9.47858762e+00 | -7.06560398e+00 -1.82090837e+01 -9.47858762e+00 5 1.17649694e+01 1.06206131e+01 -1.43450478e+01 | 1.17649694e+01 1.06206131e+01 -1.43450478e+01 6 3.33417308e+00 1.05651270e+01 6.13445921e+00 | 3.33417308e+00 1.05651270e+01 6.13445921e+00 7 -8.03353850e+00 -2.97665643e+00 1.76891762e+01 | -8.03353850e+00 -2.97665643e+00 1.76891762e+01 8 -7.06560398e+00 -1.82090837e+01 -9.47858762e+00 | -7.06560398e+00 -1.82090837e+01 -9.47858762e+00 9 1.17649694e+01 1.06206131e+01 -1.43450478e+01 | 1.17649694e+01 1.06206131e+01 -1.43450478e+01 10 3.33417308e+00 1.05651270e+01 6.13445921e+00 | 3.33417308e+00 1.05651270e+01 6.13445921e+00 11 -8.03353850e+00 -2.97665643e+00 1.76891762e+01 | -8.03353850e+00 -2.97665643e+00 1.76891762e+01 12 -7.06560398e+00 -1.82090837e+01 -9.47858762e+00 | -7.06560398e+00 -1.82090837e+01 -9.47858762e+00 13 1.17649694e+01 1.06206131e+01 -1.43450478e+01 | 1.17649694e+01 1.06206131e+01 -1.43450478e+01 14 3.33417308e+00 1.05651270e+01 6.13445921e+00 | 3.33417308e+00 1.05651270e+01 6.13445921e+00 15 -8.03353850e+00 -2.97665643e+00 1.76891762e+01 | -8.03353850e+00 -2.97665643e+00 1.76891762e+01 16 -7.06560398e+00 -1.82090837e+01 -9.47858762e+00 | -7.06560398e+00 -1.82090837e+01 -9.47858762e+00 17 1.17649694e+01 1.06206131e+01 -1.43450478e+01 | 1.17649694e+01 1.06206131e+01 -1.43450478e+01 18 3.33417308e+00 1.05651270e+01 6.13445921e+00 | 3.33417308e+00 1.05651270e+01 6.13445921e+00 19 -8.03353850e+00 -2.97665643e+00 1.76891762e+01 | -8.03353850e+00 -2.97665643e+00 1.76891762e+01 20 -7.06560398e+00 -1.82090837e+01 -9.47858762e+00 | -7.06560398e+00 -1.82090837e+01 -9.47858762e+00 21 1.17649694e+01 1.06206131e+01 -1.43450478e+01 | 1.17649694e+01 1.06206131e+01 -1.43450478e+01 22 3.33417308e+00 1.05651270e+01 6.13445921e+00 | 3.33417308e+00 1.05651270e+01 6.13445921e+00 23 -8.03353850e+00 -2.97665643e+00 1.76891762e+01 | -8.03353850e+00 -2.97665643e+00 1.76891762e+01 24 -7.06560398e+00 -1.82090837e+01 -9.47858762e+00 | -7.06560398e+00 -1.82090837e+01 -9.47858762e+00 25 1.17649694e+01 1.06206131e+01 -1.43450478e+01 | 1.17649694e+01 1.06206131e+01 -1.43450478e+01 26 3.33417308e+00 1.05651270e+01 6.13445921e+00 | 3.33417308e+00 1.05651270e+01 6.13445921e+00 27 -8.03353850e+00 -2.97665643e+00 1.76891762e+01 | -8.03353850e+00 -2.97665643e+00 1.76891762e+01 28 -7.06560398e+00 -1.82090837e+01 -9.47858762e+00 | -7.06560398e+00 -1.82090837e+01 -9.47858762e+00 29 1.17649694e+01 1.06206131e+01 -1.43450478e+01 | 1.17649694e+01 1.06206131e+01 -1.43450478e+01 30 3.33417308e+00 1.05651270e+01 6.13445921e+00 | 3.33417308e+00 1.05651270e+01 6.13445921e+00 31 -8.03353850e+00 -2.97665643e+00 1.76891762e+01 | -8.03353850e+00 -2.97665643e+00 1.76891762e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co, PBC = TTF (Configuration in file "config-AlCo-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)) = 22.225962878956516 2^p V(r_1,...,r_N) = 22.225962878956473 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 2.22836437e+01 1.73579253e+01 -7.90326064e+00 | 2.22836437e+01 1.73579253e+01 -7.90326064e+00 1 -4.52110707e+01 -8.46671324e+00 -2.58657337e+01 | -4.52110707e+01 -8.46671324e+00 -2.58657337e+01 2 -4.95442590e+00 -3.97541940e-02 6.12042280e+00 | -4.95442590e+00 -3.97541940e-02 6.12042280e+00 3 2.78818529e+01 -8.85145785e+00 2.76485715e+01 | 2.78818529e+01 -8.85145785e+00 2.76485715e+01 4 2.22836437e+01 1.73579253e+01 -7.90326064e+00 | 2.22836437e+01 1.73579253e+01 -7.90326064e+00 5 -4.52110707e+01 -8.46671324e+00 -2.58657337e+01 | -4.52110707e+01 -8.46671324e+00 -2.58657337e+01 6 -4.95442590e+00 -3.97541940e-02 6.12042280e+00 | -4.95442590e+00 -3.97541940e-02 6.12042280e+00 7 2.78818529e+01 -8.85145785e+00 2.76485715e+01 | 2.78818529e+01 -8.85145785e+00 2.76485715e+01 8 2.22836437e+01 1.73579253e+01 -7.90326064e+00 | 2.22836437e+01 1.73579253e+01 -7.90326064e+00 9 -4.52110707e+01 -8.46671324e+00 -2.58657337e+01 | -4.52110707e+01 -8.46671324e+00 -2.58657337e+01 10 -4.95442590e+00 -3.97541940e-02 6.12042280e+00 | -4.95442590e+00 -3.97541940e-02 6.12042280e+00 11 2.78818529e+01 -8.85145785e+00 2.76485715e+01 | 2.78818529e+01 -8.85145785e+00 2.76485715e+01 12 2.22836437e+01 1.73579253e+01 -7.90326064e+00 | 2.22836437e+01 1.73579253e+01 -7.90326064e+00 13 -4.52110707e+01 -8.46671324e+00 -2.58657337e+01 | -4.52110707e+01 -8.46671324e+00 -2.58657337e+01 14 -4.95442590e+00 -3.97541940e-02 6.12042280e+00 | -4.95442590e+00 -3.97541940e-02 6.12042280e+00 15 2.78818529e+01 -8.85145785e+00 2.76485715e+01 | 2.78818529e+01 -8.85145785e+00 2.76485715e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co, PBC = TFT (Configuration in file "config-AlCo-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)) = -3.9675299658691614 2^p V(r_1,...,r_N) = -3.96752996586922 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 8.38318908e+00 -1.77433818e+01 -3.63089141e+00 | 8.38318908e+00 -1.77433818e+01 -3.63089141e+00 1 4.92890750e+00 1.75961813e+01 -2.36031945e+00 | 4.92890750e+00 1.75961813e+01 -2.36031945e+00 2 -6.02429842e+00 -1.16761083e+01 3.43931212e+00 | -6.02429842e+00 -1.16761083e+01 3.43931212e+00 3 -7.28779816e+00 1.18233089e+01 2.55189874e+00 | -7.28779816e+00 1.18233089e+01 2.55189874e+00 4 8.38318908e+00 -1.77433818e+01 -3.63089141e+00 | 8.38318908e+00 -1.77433818e+01 -3.63089141e+00 5 4.92890750e+00 1.75961813e+01 -2.36031945e+00 | 4.92890750e+00 1.75961813e+01 -2.36031945e+00 6 -6.02429842e+00 -1.16761083e+01 3.43931212e+00 | -6.02429842e+00 -1.16761083e+01 3.43931212e+00 7 -7.28779816e+00 1.18233089e+01 2.55189874e+00 | -7.28779816e+00 1.18233089e+01 2.55189874e+00 8 8.38318908e+00 -1.77433818e+01 -3.63089141e+00 | 8.38318908e+00 -1.77433818e+01 -3.63089141e+00 9 4.92890750e+00 1.75961813e+01 -2.36031945e+00 | 4.92890750e+00 1.75961813e+01 -2.36031945e+00 10 -6.02429842e+00 -1.16761083e+01 3.43931212e+00 | -6.02429842e+00 -1.16761083e+01 3.43931212e+00 11 -7.28779816e+00 1.18233089e+01 2.55189874e+00 | -7.28779816e+00 1.18233089e+01 2.55189874e+00 12 8.38318908e+00 -1.77433818e+01 -3.63089141e+00 | 8.38318908e+00 -1.77433818e+01 -3.63089141e+00 13 4.92890750e+00 1.75961813e+01 -2.36031945e+00 | 4.92890750e+00 1.75961813e+01 -2.36031945e+00 14 -6.02429842e+00 -1.16761083e+01 3.43931212e+00 | -6.02429842e+00 -1.16761083e+01 3.43931212e+00 15 -7.28779816e+00 1.18233089e+01 2.55189874e+00 | -7.28779816e+00 1.18233089e+01 2.55189874e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co, PBC = TFF (Configuration in file "config-AlCo-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)) = 34.919337375858696 2^p V(r_1,...,r_N) = 34.919337375858674 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 -9.06091630e+00 -3.30541029e+01 -3.04765744e+01 | -9.06091630e+00 -3.30541029e+01 -3.04765744e+01 1 1.21536026e+01 2.02685673e+01 -2.52306928e+01 | 1.21536026e+01 2.02685673e+01 -2.52306928e+01 2 7.00622172e+00 -2.23698380e+01 2.46502102e+01 | 7.00622172e+00 -2.23698380e+01 2.46502102e+01 3 -1.00989080e+01 3.51553737e+01 3.10570569e+01 | -1.00989080e+01 3.51553737e+01 3.10570569e+01 4 -9.06091630e+00 -3.30541029e+01 -3.04765744e+01 | -9.06091630e+00 -3.30541029e+01 -3.04765744e+01 5 1.21536026e+01 2.02685673e+01 -2.52306928e+01 | 1.21536026e+01 2.02685673e+01 -2.52306928e+01 6 7.00622172e+00 -2.23698380e+01 2.46502102e+01 | 7.00622172e+00 -2.23698380e+01 2.46502102e+01 7 -1.00989080e+01 3.51553737e+01 3.10570569e+01 | -1.00989080e+01 3.51553737e+01 3.10570569e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co, PBC = FTT (Configuration in file "config-AlCo-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)) = 107.03902021736332 2^p V(r_1,...,r_N) = 107.03902021736319 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 -2.94797693e+01 -5.44466259e+00 6.24482390e+00 | -2.94797693e+01 -5.44466259e+00 6.24482390e+00 1 2.97273590e+01 -1.94913223e+01 1.14709163e+01 | 2.97273590e+01 -1.94913223e+01 1.14709163e+01 2 2.63679541e+01 6.49076452e+00 -1.10626766e+01 | 2.63679541e+01 6.49076452e+00 -1.10626766e+01 3 -2.66155437e+01 1.84452204e+01 -6.65306361e+00 | -2.66155437e+01 1.84452204e+01 -6.65306361e+00 4 -2.94797693e+01 -5.44466259e+00 6.24482390e+00 | -2.94797693e+01 -5.44466259e+00 6.24482390e+00 5 2.97273590e+01 -1.94913223e+01 1.14709163e+01 | 2.97273590e+01 -1.94913223e+01 1.14709163e+01 6 2.63679541e+01 6.49076452e+00 -1.10626766e+01 | 2.63679541e+01 6.49076452e+00 -1.10626766e+01 7 -2.66155437e+01 1.84452204e+01 -6.65306361e+00 | -2.66155437e+01 1.84452204e+01 -6.65306361e+00 8 -2.94797693e+01 -5.44466259e+00 6.24482390e+00 | -2.94797693e+01 -5.44466259e+00 6.24482390e+00 9 2.97273590e+01 -1.94913223e+01 1.14709163e+01 | 2.97273590e+01 -1.94913223e+01 1.14709163e+01 10 2.63679541e+01 6.49076452e+00 -1.10626766e+01 | 2.63679541e+01 6.49076452e+00 -1.10626766e+01 11 -2.66155437e+01 1.84452204e+01 -6.65306361e+00 | -2.66155437e+01 1.84452204e+01 -6.65306361e+00 12 -2.94797693e+01 -5.44466259e+00 6.24482390e+00 | -2.94797693e+01 -5.44466259e+00 6.24482390e+00 13 2.97273590e+01 -1.94913223e+01 1.14709163e+01 | 2.97273590e+01 -1.94913223e+01 1.14709163e+01 14 2.63679541e+01 6.49076452e+00 -1.10626766e+01 | 2.63679541e+01 6.49076452e+00 -1.10626766e+01 15 -2.66155437e+01 1.84452204e+01 -6.65306361e+00 | -2.66155437e+01 1.84452204e+01 -6.65306361e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co, PBC = FTF (Configuration in file "config-AlCo-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)) = -12.150227340823458 2^p V(r_1,...,r_N) = -12.150227340823474 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 -9.21716669e+00 -4.03368326e+00 -1.33866651e+01 | -9.21716669e+00 -4.03368326e+00 -1.33866651e+01 1 6.62670334e+00 8.10003666e+00 -6.61161558e+00 | 6.62670334e+00 8.10003666e+00 -6.61161558e+00 2 5.11424517e+00 -5.05124131e+00 1.01164783e+01 | 5.11424517e+00 -5.05124131e+00 1.01164783e+01 3 -2.52378181e+00 9.84887907e-01 9.88180242e+00 | -2.52378181e+00 9.84887907e-01 9.88180242e+00 4 -9.21716669e+00 -4.03368326e+00 -1.33866651e+01 | -9.21716669e+00 -4.03368326e+00 -1.33866651e+01 5 6.62670334e+00 8.10003666e+00 -6.61161558e+00 | 6.62670334e+00 8.10003666e+00 -6.61161558e+00 6 5.11424517e+00 -5.05124131e+00 1.01164783e+01 | 5.11424517e+00 -5.05124131e+00 1.01164783e+01 7 -2.52378181e+00 9.84887907e-01 9.88180242e+00 | -2.52378181e+00 9.84887907e-01 9.88180242e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co, PBC = FFT (Configuration in file "config-AlCo-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)) = 60.13233717007902 2^p V(r_1,...,r_N) = 60.132337170079005 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 -3.39328870e+01 -3.25829886e+01 -2.22358918e+01 | -3.39328870e+01 -3.25829886e+01 -2.22358918e+01 1 3.47413114e+01 3.81035459e+01 -1.67934003e+01 | 3.47413114e+01 3.81035459e+01 -1.67934003e+01 2 3.96523375e+01 -4.13327965e+01 1.79499850e+01 | 3.96523375e+01 -4.13327965e+01 1.79499850e+01 3 -4.04607619e+01 3.58122393e+01 2.10793071e+01 | -4.04607619e+01 3.58122393e+01 2.10793071e+01 4 -3.39328870e+01 -3.25829886e+01 -2.22358918e+01 | -3.39328870e+01 -3.25829886e+01 -2.22358918e+01 5 3.47413114e+01 3.81035459e+01 -1.67934003e+01 | 3.47413114e+01 3.81035459e+01 -1.67934003e+01 6 3.96523375e+01 -4.13327965e+01 1.79499850e+01 | 3.96523375e+01 -4.13327965e+01 1.79499850e+01 7 -4.04607619e+01 3.58122393e+01 2.10793071e+01 | -4.04607619e+01 3.58122393e+01 2.10793071e+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.