!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_KoShimLee_2011_AlH__MO_127847080751_000 Supported species : Al H 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)) = 157.8930182490169 2^p V(r_1,...,r_N) = 157.89301824901634 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.28905414e+01 -1.37420450e+01 -2.08827975e+00 | 1.28905414e+01 -1.37420450e+01 -2.08827975e+00 1 -2.13285358e+01 9.29450372e+00 -6.44641550e+00 | -2.13285358e+01 9.29450372e+00 -6.44641550e+00 2 -3.20842882e+00 -1.52798265e+00 -2.80594834e+00 | -3.20842882e+00 -1.52798265e+00 -2.80594834e+00 3 1.16464232e+01 5.97552390e+00 1.13406436e+01 | 1.16464232e+01 5.97552390e+00 1.13406436e+01 4 1.28905414e+01 -1.37420450e+01 -2.08827975e+00 | 1.28905414e+01 -1.37420450e+01 -2.08827975e+00 5 -2.13285358e+01 9.29450372e+00 -6.44641550e+00 | -2.13285358e+01 9.29450372e+00 -6.44641550e+00 6 -3.20842882e+00 -1.52798265e+00 -2.80594834e+00 | -3.20842882e+00 -1.52798265e+00 -2.80594834e+00 7 1.16464232e+01 5.97552390e+00 1.13406436e+01 | 1.16464232e+01 5.97552390e+00 1.13406436e+01 8 1.28905414e+01 -1.37420450e+01 -2.08827975e+00 | 1.28905414e+01 -1.37420450e+01 -2.08827975e+00 9 -2.13285358e+01 9.29450372e+00 -6.44641550e+00 | -2.13285358e+01 9.29450372e+00 -6.44641550e+00 10 -3.20842882e+00 -1.52798265e+00 -2.80594834e+00 | -3.20842882e+00 -1.52798265e+00 -2.80594834e+00 11 1.16464232e+01 5.97552390e+00 1.13406436e+01 | 1.16464232e+01 5.97552390e+00 1.13406436e+01 12 1.28905414e+01 -1.37420450e+01 -2.08827975e+00 | 1.28905414e+01 -1.37420450e+01 -2.08827975e+00 13 -2.13285358e+01 9.29450372e+00 -6.44641550e+00 | -2.13285358e+01 9.29450372e+00 -6.44641550e+00 14 -3.20842882e+00 -1.52798265e+00 -2.80594834e+00 | -3.20842882e+00 -1.52798265e+00 -2.80594834e+00 15 1.16464232e+01 5.97552390e+00 1.13406436e+01 | 1.16464232e+01 5.97552390e+00 1.13406436e+01 16 1.28905414e+01 -1.37420450e+01 -2.08827975e+00 | 1.28905414e+01 -1.37420450e+01 -2.08827975e+00 17 -2.13285358e+01 9.29450372e+00 -6.44641550e+00 | -2.13285358e+01 9.29450372e+00 -6.44641550e+00 18 -3.20842882e+00 -1.52798265e+00 -2.80594834e+00 | -3.20842882e+00 -1.52798265e+00 -2.80594834e+00 19 1.16464232e+01 5.97552390e+00 1.13406436e+01 | 1.16464232e+01 5.97552390e+00 1.13406436e+01 20 1.28905414e+01 -1.37420450e+01 -2.08827975e+00 | 1.28905414e+01 -1.37420450e+01 -2.08827975e+00 21 -2.13285358e+01 9.29450372e+00 -6.44641550e+00 | -2.13285358e+01 9.29450372e+00 -6.44641550e+00 22 -3.20842882e+00 -1.52798265e+00 -2.80594834e+00 | -3.20842882e+00 -1.52798265e+00 -2.80594834e+00 23 1.16464232e+01 5.97552390e+00 1.13406436e+01 | 1.16464232e+01 5.97552390e+00 1.13406436e+01 24 1.28905414e+01 -1.37420450e+01 -2.08827975e+00 | 1.28905414e+01 -1.37420450e+01 -2.08827975e+00 25 -2.13285358e+01 9.29450372e+00 -6.44641550e+00 | -2.13285358e+01 9.29450372e+00 -6.44641550e+00 26 -3.20842882e+00 -1.52798265e+00 -2.80594834e+00 | -3.20842882e+00 -1.52798265e+00 -2.80594834e+00 27 1.16464232e+01 5.97552390e+00 1.13406436e+01 | 1.16464232e+01 5.97552390e+00 1.13406436e+01 28 1.28905414e+01 -1.37420450e+01 -2.08827975e+00 | 1.28905414e+01 -1.37420450e+01 -2.08827975e+00 29 -2.13285358e+01 9.29450372e+00 -6.44641550e+00 | -2.13285358e+01 9.29450372e+00 -6.44641550e+00 30 -3.20842882e+00 -1.52798265e+00 -2.80594834e+00 | -3.20842882e+00 -1.52798265e+00 -2.80594834e+00 31 1.16464232e+01 5.97552390e+00 1.13406436e+01 | 1.16464232e+01 5.97552390e+00 1.13406436e+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)) = 82.49583715477641 2^p V(r_1,...,r_N) = 82.49583715477654 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 2.11313144e+01 2.32806451e+01 -2.02860718e+01 | 2.11313144e+01 2.32806451e+01 -2.02860718e+01 1 -2.86912560e+01 -1.66407965e+01 -2.42802365e+01 | -2.86912560e+01 -1.66407965e+01 -2.42802365e+01 2 -1.30962662e+01 -6.78994024e+00 1.69304143e+01 | -1.30962662e+01 -6.78994024e+00 1.69304143e+01 3 2.06562077e+01 1.50091557e-01 2.76358939e+01 | 2.06562077e+01 1.50091557e-01 2.76358939e+01 4 2.11313144e+01 2.32806451e+01 -2.02860718e+01 | 2.11313144e+01 2.32806451e+01 -2.02860718e+01 5 -2.86912560e+01 -1.66407965e+01 -2.42802365e+01 | -2.86912560e+01 -1.66407965e+01 -2.42802365e+01 6 -1.30962662e+01 -6.78994024e+00 1.69304143e+01 | -1.30962662e+01 -6.78994024e+00 1.69304143e+01 7 2.06562077e+01 1.50091557e-01 2.76358939e+01 | 2.06562077e+01 1.50091557e-01 2.76358939e+01 8 2.11313144e+01 2.32806451e+01 -2.02860718e+01 | 2.11313144e+01 2.32806451e+01 -2.02860718e+01 9 -2.86912560e+01 -1.66407965e+01 -2.42802365e+01 | -2.86912560e+01 -1.66407965e+01 -2.42802365e+01 10 -1.30962662e+01 -6.78994024e+00 1.69304143e+01 | -1.30962662e+01 -6.78994024e+00 1.69304143e+01 11 2.06562077e+01 1.50091557e-01 2.76358939e+01 | 2.06562077e+01 1.50091557e-01 2.76358939e+01 12 2.11313144e+01 2.32806451e+01 -2.02860718e+01 | 2.11313144e+01 2.32806451e+01 -2.02860718e+01 13 -2.86912560e+01 -1.66407965e+01 -2.42802365e+01 | -2.86912560e+01 -1.66407965e+01 -2.42802365e+01 14 -1.30962662e+01 -6.78994024e+00 1.69304143e+01 | -1.30962662e+01 -6.78994024e+00 1.69304143e+01 15 2.06562077e+01 1.50091557e-01 2.76358939e+01 | 2.06562077e+01 1.50091557e-01 2.76358939e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFT (Configuration in file "config-Al-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 70.92099049249347 2^p V(r_1,...,r_N) = 70.92099049249336 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 -2.15583149e+01 -1.17334534e+01 | 1.32877069e+01 -2.15583149e+01 -1.17334534e+01 1 -1.55247024e+01 2.12418953e+01 -3.49418536e+00 | -1.55247024e+01 2.12418953e+01 -3.49418536e+00 2 -1.50706737e+01 -2.43378322e+01 6.93570096e+00 | -1.50706737e+01 -2.43378322e+01 6.93570096e+00 3 1.73076691e+01 2.46542518e+01 8.29193781e+00 | 1.73076691e+01 2.46542518e+01 8.29193781e+00 4 1.32877069e+01 -2.15583149e+01 -1.17334534e+01 | 1.32877069e+01 -2.15583149e+01 -1.17334534e+01 5 -1.55247024e+01 2.12418953e+01 -3.49418536e+00 | -1.55247024e+01 2.12418953e+01 -3.49418536e+00 6 -1.50706737e+01 -2.43378322e+01 6.93570096e+00 | -1.50706737e+01 -2.43378322e+01 6.93570096e+00 7 1.73076691e+01 2.46542518e+01 8.29193781e+00 | 1.73076691e+01 2.46542518e+01 8.29193781e+00 8 1.32877069e+01 -2.15583149e+01 -1.17334534e+01 | 1.32877069e+01 -2.15583149e+01 -1.17334534e+01 9 -1.55247024e+01 2.12418953e+01 -3.49418536e+00 | -1.55247024e+01 2.12418953e+01 -3.49418536e+00 10 -1.50706737e+01 -2.43378322e+01 6.93570096e+00 | -1.50706737e+01 -2.43378322e+01 6.93570096e+00 11 1.73076691e+01 2.46542518e+01 8.29193781e+00 | 1.73076691e+01 2.46542518e+01 8.29193781e+00 12 1.32877069e+01 -2.15583149e+01 -1.17334534e+01 | 1.32877069e+01 -2.15583149e+01 -1.17334534e+01 13 -1.55247024e+01 2.12418953e+01 -3.49418536e+00 | -1.55247024e+01 2.12418953e+01 -3.49418536e+00 14 -1.50706737e+01 -2.43378322e+01 6.93570096e+00 | -1.50706737e+01 -2.43378322e+01 6.93570096e+00 15 1.73076691e+01 2.46542518e+01 8.29193781e+00 | 1.73076691e+01 2.46542518e+01 8.29193781e+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)) = 24.106911583829902 2^p V(r_1,...,r_N) = 24.106911583829906 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 -1.34555283e+01 2.05549929e+01 -1.58813705e+01 | -1.34555283e+01 2.05549929e+01 -1.58813705e+01 2 -1.13895205e+01 -1.78687083e+01 1.78967126e+01 | -1.13895205e+01 -1.78687083e+01 1.78967126e+01 3 1.40040795e+01 1.96215969e+01 1.48248474e+01 | 1.40040795e+01 1.96215969e+01 1.48248474e+01 4 1.08409693e+01 -2.23078815e+01 -1.68401896e+01 | 1.08409693e+01 -2.23078815e+01 -1.68401896e+01 5 -1.34555283e+01 2.05549929e+01 -1.58813705e+01 | -1.34555283e+01 2.05549929e+01 -1.58813705e+01 6 -1.13895205e+01 -1.78687083e+01 1.78967126e+01 | -1.13895205e+01 -1.78687083e+01 1.78967126e+01 7 1.40040795e+01 1.96215969e+01 1.48248474e+01 | 1.40040795e+01 1.96215969e+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)) = 71.12898366281706 2^p V(r_1,...,r_N) = 71.1289836628171 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 2.36651836e-01 -4.79310872e+00 | -1.75945991e+01 2.36651836e-01 -4.79310872e+00 1 1.78149201e+01 -1.70812115e+01 1.10231237e+01 | 1.78149201e+01 -1.70812115e+01 1.10231237e+01 2 1.93131687e+01 1.85043380e+01 -1.72580803e+01 | 1.93131687e+01 1.85043380e+01 -1.72580803e+01 3 -1.95334897e+01 -1.65977835e+00 1.10280653e+01 | -1.95334897e+01 -1.65977835e+00 1.10280653e+01 4 -1.75945991e+01 2.36651836e-01 -4.79310872e+00 | -1.75945991e+01 2.36651836e-01 -4.79310872e+00 5 1.78149201e+01 -1.70812115e+01 1.10231237e+01 | 1.78149201e+01 -1.70812115e+01 1.10231237e+01 6 1.93131687e+01 1.85043380e+01 -1.72580803e+01 | 1.93131687e+01 1.85043380e+01 -1.72580803e+01 7 -1.95334897e+01 -1.65977835e+00 1.10280653e+01 | -1.95334897e+01 -1.65977835e+00 1.10280653e+01 8 -1.75945991e+01 2.36651836e-01 -4.79310872e+00 | -1.75945991e+01 2.36651836e-01 -4.79310872e+00 9 1.78149201e+01 -1.70812115e+01 1.10231237e+01 | 1.78149201e+01 -1.70812115e+01 1.10231237e+01 10 1.93131687e+01 1.85043380e+01 -1.72580803e+01 | 1.93131687e+01 1.85043380e+01 -1.72580803e+01 11 -1.95334897e+01 -1.65977835e+00 1.10280653e+01 | -1.95334897e+01 -1.65977835e+00 1.10280653e+01 12 -1.75945991e+01 2.36651836e-01 -4.79310872e+00 | -1.75945991e+01 2.36651836e-01 -4.79310872e+00 13 1.78149201e+01 -1.70812115e+01 1.10231237e+01 | 1.78149201e+01 -1.70812115e+01 1.10231237e+01 14 1.93131687e+01 1.85043380e+01 -1.72580803e+01 | 1.93131687e+01 1.85043380e+01 -1.72580803e+01 15 -1.95334897e+01 -1.65977835e+00 1.10280653e+01 | -1.95334897e+01 -1.65977835e+00 1.10280653e+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)) = 31.698695461127652 2^p V(r_1,...,r_N) = 31.698695461127635 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 -2.63495690e+01 -5.88459853e-01 -2.22191708e+01 | -2.63495690e+01 -5.88459853e-01 -2.22191708e+01 1 1.90733671e+01 6.37043169e+00 -1.87738103e+01 | 1.90733671e+01 6.37043169e+00 -1.87738103e+01 2 2.51677528e+01 -1.58683035e-01 2.23247311e+01 | 2.51677528e+01 -1.58683035e-01 2.23247311e+01 3 -1.78915509e+01 -5.62328880e+00 1.86682501e+01 | -1.78915509e+01 -5.62328880e+00 1.86682501e+01 4 -2.63495690e+01 -5.88459853e-01 -2.22191708e+01 | -2.63495690e+01 -5.88459853e-01 -2.22191708e+01 5 1.90733671e+01 6.37043169e+00 -1.87738103e+01 | 1.90733671e+01 6.37043169e+00 -1.87738103e+01 6 2.51677528e+01 -1.58683035e-01 2.23247311e+01 | 2.51677528e+01 -1.58683035e-01 2.23247311e+01 7 -1.78915509e+01 -5.62328880e+00 1.86682501e+01 | -1.78915509e+01 -5.62328880e+00 1.86682501e+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)) = 51.466005711741424 2^p V(r_1,...,r_N) = 51.466005711741396 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 -2.49645915e+01 -2.28675378e+01 1.34835464e+01 | -2.49645915e+01 -2.28675378e+01 1.34835464e+01 1 2.54102276e+01 2.14912050e+01 -1.39774676e+01 | 2.54102276e+01 2.14912050e+01 -1.39774676e+01 2 3.30996398e+01 -2.48917993e+01 -3.46026888e+00 | 3.30996398e+01 -2.48917993e+01 -3.46026888e+00 3 -3.35452758e+01 2.62681321e+01 3.95419008e+00 | -3.35452758e+01 2.62681321e+01 3.95419008e+00 4 -2.49645915e+01 -2.28675378e+01 1.34835464e+01 | -2.49645915e+01 -2.28675378e+01 1.34835464e+01 5 2.54102276e+01 2.14912050e+01 -1.39774676e+01 | 2.54102276e+01 2.14912050e+01 -1.39774676e+01 6 3.30996398e+01 -2.48917993e+01 -3.46026888e+00 | 3.30996398e+01 -2.48917993e+01 -3.46026888e+00 7 -3.35452758e+01 2.62681321e+01 3.95419008e+00 | -3.35452758e+01 2.62681321e+01 3.95419008e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTT (Configuration in file "config-H-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)) = -6.227406662851562 2^p V(r_1,...,r_N) = -6.227406662851571 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 1.60306256e+00 1.31515752e+00 7.38648024e-01 | 1.60306256e+00 1.31515752e+00 7.38648024e-01 1 -5.64768258e-01 -4.78669374e-01 1.14965026e+00 | -5.64768258e-01 -4.78669374e-01 1.14965026e+00 2 -1.75620426e-01 6.38930289e-01 -5.16825828e-01 | -1.75620426e-01 6.38930289e-01 -5.16825828e-01 3 -8.62673876e-01 -1.47541844e+00 -1.37147245e+00 | -8.62673876e-01 -1.47541844e+00 -1.37147245e+00 4 1.60306256e+00 1.31515752e+00 7.38648024e-01 | 1.60306256e+00 1.31515752e+00 7.38648024e-01 5 -5.64768258e-01 -4.78669374e-01 1.14965026e+00 | -5.64768258e-01 -4.78669374e-01 1.14965026e+00 6 -1.75620426e-01 6.38930289e-01 -5.16825828e-01 | -1.75620426e-01 6.38930289e-01 -5.16825828e-01 7 -8.62673876e-01 -1.47541844e+00 -1.37147245e+00 | -8.62673876e-01 -1.47541844e+00 -1.37147245e+00 8 1.60306256e+00 1.31515752e+00 7.38648024e-01 | 1.60306256e+00 1.31515752e+00 7.38648024e-01 9 -5.64768258e-01 -4.78669374e-01 1.14965026e+00 | -5.64768258e-01 -4.78669374e-01 1.14965026e+00 10 -1.75620426e-01 6.38930289e-01 -5.16825828e-01 | -1.75620426e-01 6.38930289e-01 -5.16825828e-01 11 -8.62673876e-01 -1.47541844e+00 -1.37147245e+00 | -8.62673876e-01 -1.47541844e+00 -1.37147245e+00 12 1.60306256e+00 1.31515752e+00 7.38648024e-01 | 1.60306256e+00 1.31515752e+00 7.38648024e-01 13 -5.64768258e-01 -4.78669374e-01 1.14965026e+00 | -5.64768258e-01 -4.78669374e-01 1.14965026e+00 14 -1.75620426e-01 6.38930289e-01 -5.16825828e-01 | -1.75620426e-01 6.38930289e-01 -5.16825828e-01 15 -8.62673876e-01 -1.47541844e+00 -1.37147245e+00 | -8.62673876e-01 -1.47541844e+00 -1.37147245e+00 16 1.60306256e+00 1.31515752e+00 7.38648024e-01 | 1.60306256e+00 1.31515752e+00 7.38648024e-01 17 -5.64768258e-01 -4.78669374e-01 1.14965026e+00 | -5.64768258e-01 -4.78669374e-01 1.14965026e+00 18 -1.75620426e-01 6.38930289e-01 -5.16825828e-01 | -1.75620426e-01 6.38930289e-01 -5.16825828e-01 19 -8.62673876e-01 -1.47541844e+00 -1.37147245e+00 | -8.62673876e-01 -1.47541844e+00 -1.37147245e+00 20 1.60306256e+00 1.31515752e+00 7.38648024e-01 | 1.60306256e+00 1.31515752e+00 7.38648024e-01 21 -5.64768258e-01 -4.78669374e-01 1.14965026e+00 | -5.64768258e-01 -4.78669374e-01 1.14965026e+00 22 -1.75620426e-01 6.38930289e-01 -5.16825828e-01 | -1.75620426e-01 6.38930289e-01 -5.16825828e-01 23 -8.62673876e-01 -1.47541844e+00 -1.37147245e+00 | -8.62673876e-01 -1.47541844e+00 -1.37147245e+00 24 1.60306256e+00 1.31515752e+00 7.38648024e-01 | 1.60306256e+00 1.31515752e+00 7.38648024e-01 25 -5.64768258e-01 -4.78669374e-01 1.14965026e+00 | -5.64768258e-01 -4.78669374e-01 1.14965026e+00 26 -1.75620426e-01 6.38930289e-01 -5.16825828e-01 | -1.75620426e-01 6.38930289e-01 -5.16825828e-01 27 -8.62673876e-01 -1.47541844e+00 -1.37147245e+00 | -8.62673876e-01 -1.47541844e+00 -1.37147245e+00 28 1.60306256e+00 1.31515752e+00 7.38648024e-01 | 1.60306256e+00 1.31515752e+00 7.38648024e-01 29 -5.64768258e-01 -4.78669374e-01 1.14965026e+00 | -5.64768258e-01 -4.78669374e-01 1.14965026e+00 30 -1.75620426e-01 6.38930289e-01 -5.16825828e-01 | -1.75620426e-01 6.38930289e-01 -5.16825828e-01 31 -8.62673876e-01 -1.47541844e+00 -1.37147245e+00 | -8.62673876e-01 -1.47541844e+00 -1.37147245e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTF (Configuration in file "config-H-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)) = -2.730039849587499 2^p V(r_1,...,r_N) = -2.7300398495875027 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 5.28683306e-01 -3.00553517e-01 7.50503018e-01 | 5.28683306e-01 -3.00553517e-01 7.50503018e-01 1 4.52233486e-02 -4.83160375e-01 6.66807342e-01 | 4.52233486e-02 -4.83160375e-01 6.66807342e-01 2 -8.42488245e-01 8.59774729e-01 -9.54856097e-01 | -8.42488245e-01 8.59774729e-01 -9.54856097e-01 3 2.68581590e-01 -7.60608367e-02 -4.62454264e-01 | 2.68581590e-01 -7.60608367e-02 -4.62454264e-01 4 5.28683306e-01 -3.00553517e-01 7.50503018e-01 | 5.28683306e-01 -3.00553517e-01 7.50503018e-01 5 4.52233486e-02 -4.83160375e-01 6.66807342e-01 | 4.52233486e-02 -4.83160375e-01 6.66807342e-01 6 -8.42488245e-01 8.59774729e-01 -9.54856097e-01 | -8.42488245e-01 8.59774729e-01 -9.54856097e-01 7 2.68581590e-01 -7.60608367e-02 -4.62454264e-01 | 2.68581590e-01 -7.60608367e-02 -4.62454264e-01 8 5.28683306e-01 -3.00553517e-01 7.50503018e-01 | 5.28683306e-01 -3.00553517e-01 7.50503018e-01 9 4.52233486e-02 -4.83160375e-01 6.66807342e-01 | 4.52233486e-02 -4.83160375e-01 6.66807342e-01 10 -8.42488245e-01 8.59774729e-01 -9.54856097e-01 | -8.42488245e-01 8.59774729e-01 -9.54856097e-01 11 2.68581590e-01 -7.60608367e-02 -4.62454264e-01 | 2.68581590e-01 -7.60608367e-02 -4.62454264e-01 12 5.28683306e-01 -3.00553517e-01 7.50503018e-01 | 5.28683306e-01 -3.00553517e-01 7.50503018e-01 13 4.52233486e-02 -4.83160375e-01 6.66807342e-01 | 4.52233486e-02 -4.83160375e-01 6.66807342e-01 14 -8.42488245e-01 8.59774729e-01 -9.54856097e-01 | -8.42488245e-01 8.59774729e-01 -9.54856097e-01 15 2.68581590e-01 -7.60608367e-02 -4.62454264e-01 | 2.68581590e-01 -7.60608367e-02 -4.62454264e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFT (Configuration in file "config-H-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)) = -6.7694574166661345 2^p V(r_1,...,r_N) = -6.769457416666144 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 -2.25606891e-01 1.26485493e+00 1.39086141e+00 | -2.25606891e-01 1.26485493e+00 1.39086141e+00 1 7.33187810e-01 -4.78187749e-01 -2.10008322e-01 | 7.33187810e-01 -4.78187749e-01 -2.10008322e-01 2 7.40656816e-01 1.54599922e+00 4.10266966e-01 | 7.40656816e-01 1.54599922e+00 4.10266966e-01 3 -1.24823774e+00 -2.33266640e+00 -1.59112006e+00 | -1.24823774e+00 -2.33266640e+00 -1.59112006e+00 4 -2.25606891e-01 1.26485493e+00 1.39086141e+00 | -2.25606891e-01 1.26485493e+00 1.39086141e+00 5 7.33187810e-01 -4.78187749e-01 -2.10008322e-01 | 7.33187810e-01 -4.78187749e-01 -2.10008322e-01 6 7.40656816e-01 1.54599922e+00 4.10266966e-01 | 7.40656816e-01 1.54599922e+00 4.10266966e-01 7 -1.24823774e+00 -2.33266640e+00 -1.59112006e+00 | -1.24823774e+00 -2.33266640e+00 -1.59112006e+00 8 -2.25606891e-01 1.26485493e+00 1.39086141e+00 | -2.25606891e-01 1.26485493e+00 1.39086141e+00 9 7.33187810e-01 -4.78187749e-01 -2.10008322e-01 | 7.33187810e-01 -4.78187749e-01 -2.10008322e-01 10 7.40656816e-01 1.54599922e+00 4.10266966e-01 | 7.40656816e-01 1.54599922e+00 4.10266966e-01 11 -1.24823774e+00 -2.33266640e+00 -1.59112006e+00 | -1.24823774e+00 -2.33266640e+00 -1.59112006e+00 12 -2.25606891e-01 1.26485493e+00 1.39086141e+00 | -2.25606891e-01 1.26485493e+00 1.39086141e+00 13 7.33187810e-01 -4.78187749e-01 -2.10008322e-01 | 7.33187810e-01 -4.78187749e-01 -2.10008322e-01 14 7.40656816e-01 1.54599922e+00 4.10266966e-01 | 7.40656816e-01 1.54599922e+00 4.10266966e-01 15 -1.24823774e+00 -2.33266640e+00 -1.59112006e+00 | -1.24823774e+00 -2.33266640e+00 -1.59112006e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFF (Configuration in file "config-H-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)) = -1.208266477994862 2^p V(r_1,...,r_N) = -1.2082664779948624 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 -3.69917159e-01 2.97445975e-01 6.24580022e-01 | -3.69917159e-01 2.97445975e-01 6.24580022e-01 1 -1.87058240e-01 -7.67768628e-02 4.21180802e-01 | -1.87058240e-01 -7.67768628e-02 4.21180802e-01 2 3.61424605e-01 1.67017247e-02 -4.33779480e-01 | 3.61424605e-01 1.67017247e-02 -4.33779480e-01 3 1.95550793e-01 -2.37370837e-01 -6.11981345e-01 | 1.95550793e-01 -2.37370837e-01 -6.11981345e-01 4 -3.69917159e-01 2.97445975e-01 6.24580022e-01 | -3.69917159e-01 2.97445975e-01 6.24580022e-01 5 -1.87058240e-01 -7.67768628e-02 4.21180802e-01 | -1.87058240e-01 -7.67768628e-02 4.21180802e-01 6 3.61424605e-01 1.67017247e-02 -4.33779480e-01 | 3.61424605e-01 1.67017247e-02 -4.33779480e-01 7 1.95550793e-01 -2.37370837e-01 -6.11981345e-01 | 1.95550793e-01 -2.37370837e-01 -6.11981345e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTT (Configuration in file "config-H-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)) = -4.5057532470345185 2^p V(r_1,...,r_N) = -4.505753247034516 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 2.12011330e-01 -5.74203124e-01 -6.66110138e-01 | 2.12011330e-01 -5.74203124e-01 -6.66110138e-01 1 1.60307913e-01 3.31025360e-01 -2.90023065e-01 | 1.60307913e-01 3.31025360e-01 -2.90023065e-01 2 -1.36979830e+00 -1.19661783e+00 1.13468263e+00 | -1.36979830e+00 -1.19661783e+00 1.13468263e+00 3 9.97479055e-01 1.43979559e+00 -1.78549430e-01 | 9.97479055e-01 1.43979559e+00 -1.78549430e-01 4 2.12011330e-01 -5.74203124e-01 -6.66110138e-01 | 2.12011330e-01 -5.74203124e-01 -6.66110138e-01 5 1.60307913e-01 3.31025360e-01 -2.90023065e-01 | 1.60307913e-01 3.31025360e-01 -2.90023065e-01 6 -1.36979830e+00 -1.19661783e+00 1.13468263e+00 | -1.36979830e+00 -1.19661783e+00 1.13468263e+00 7 9.97479055e-01 1.43979559e+00 -1.78549430e-01 | 9.97479055e-01 1.43979559e+00 -1.78549430e-01 8 2.12011330e-01 -5.74203124e-01 -6.66110138e-01 | 2.12011330e-01 -5.74203124e-01 -6.66110138e-01 9 1.60307913e-01 3.31025360e-01 -2.90023065e-01 | 1.60307913e-01 3.31025360e-01 -2.90023065e-01 10 -1.36979830e+00 -1.19661783e+00 1.13468263e+00 | -1.36979830e+00 -1.19661783e+00 1.13468263e+00 11 9.97479055e-01 1.43979559e+00 -1.78549430e-01 | 9.97479055e-01 1.43979559e+00 -1.78549430e-01 12 2.12011330e-01 -5.74203124e-01 -6.66110138e-01 | 2.12011330e-01 -5.74203124e-01 -6.66110138e-01 13 1.60307913e-01 3.31025360e-01 -2.90023065e-01 | 1.60307913e-01 3.31025360e-01 -2.90023065e-01 14 -1.36979830e+00 -1.19661783e+00 1.13468263e+00 | -1.36979830e+00 -1.19661783e+00 1.13468263e+00 15 9.97479055e-01 1.43979559e+00 -1.78549430e-01 | 9.97479055e-01 1.43979559e+00 -1.78549430e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTF (Configuration in file "config-H-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)) = -1.3619294592860913 2^p V(r_1,...,r_N) = -1.361929459286092 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 1.99788055e-01 -1.88387565e-01 3.68942535e-01 | 1.99788055e-01 -1.88387565e-01 3.68942535e-01 1 -5.19033221e-01 9.30116994e-02 2.75540336e-01 | -5.19033221e-01 9.30116994e-02 2.75540336e-01 2 -2.68900656e-01 -1.88293500e-01 -2.46583792e-01 | -2.68900656e-01 -1.88293500e-01 -2.46583792e-01 3 5.88145821e-01 2.83669365e-01 -3.97899079e-01 | 5.88145821e-01 2.83669365e-01 -3.97899079e-01 4 1.99788055e-01 -1.88387565e-01 3.68942535e-01 | 1.99788055e-01 -1.88387565e-01 3.68942535e-01 5 -5.19033221e-01 9.30116994e-02 2.75540336e-01 | -5.19033221e-01 9.30116994e-02 2.75540336e-01 6 -2.68900656e-01 -1.88293500e-01 -2.46583792e-01 | -2.68900656e-01 -1.88293500e-01 -2.46583792e-01 7 5.88145821e-01 2.83669365e-01 -3.97899079e-01 | 5.88145821e-01 2.83669365e-01 -3.97899079e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FFT (Configuration in file "config-H-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)) = -1.651830787265044 2^p V(r_1,...,r_N) = -1.6518307872650437 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 4.54389815e-01 6.47981068e-01 3.83072163e-01 | 4.54389815e-01 6.47981068e-01 3.83072163e-01 1 -3.78286748e-02 -3.91124026e-01 1.59993772e-01 | -3.78286748e-02 -3.91124026e-01 1.59993772e-01 2 -8.21927057e-01 5.06155528e-01 -3.80028804e-01 | -8.21927057e-01 5.06155528e-01 -3.80028804e-01 3 4.05365917e-01 -7.63012570e-01 -1.63037132e-01 | 4.05365917e-01 -7.63012570e-01 -1.63037132e-01 4 4.54389815e-01 6.47981068e-01 3.83072163e-01 | 4.54389815e-01 6.47981068e-01 3.83072163e-01 5 -3.78286748e-02 -3.91124026e-01 1.59993772e-01 | -3.78286748e-02 -3.91124026e-01 1.59993772e-01 6 -8.21927057e-01 5.06155528e-01 -3.80028804e-01 | -8.21927057e-01 5.06155528e-01 -3.80028804e-01 7 4.05365917e-01 -7.63012570e-01 -1.63037132e-01 | 4.05365917e-01 -7.63012570e-01 -1.63037132e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al H, PBC = TTT (Configuration in file "config-AlH-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)) = -26.02065251542906 2^p V(r_1,...,r_N) = -26.020652515429063 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 -3.35291014e-01 9.46516284e-01 1.12235876e-01 | -3.35291014e-01 9.46516284e-01 1.12235876e-01 1 8.51364599e-01 -1.48057251e+00 2.35113673e+00 | 8.51364599e-01 -1.48057251e+00 2.35113673e+00 2 -1.46400641e+01 -2.87738171e+00 -1.04437878e+00 | -1.46400641e+01 -2.87738171e+00 -1.04437878e+00 3 1.41239906e+01 3.41143793e+00 -1.41899383e+00 | 1.41239906e+01 3.41143793e+00 -1.41899383e+00 4 -3.35291014e-01 9.46516284e-01 1.12235876e-01 | -3.35291014e-01 9.46516284e-01 1.12235876e-01 5 8.51364599e-01 -1.48057251e+00 2.35113673e+00 | 8.51364599e-01 -1.48057251e+00 2.35113673e+00 6 -1.46400641e+01 -2.87738171e+00 -1.04437878e+00 | -1.46400641e+01 -2.87738171e+00 -1.04437878e+00 7 1.41239906e+01 3.41143793e+00 -1.41899383e+00 | 1.41239906e+01 3.41143793e+00 -1.41899383e+00 8 -3.35291014e-01 9.46516284e-01 1.12235876e-01 | -3.35291014e-01 9.46516284e-01 1.12235876e-01 9 8.51364599e-01 -1.48057251e+00 2.35113673e+00 | 8.51364599e-01 -1.48057251e+00 2.35113673e+00 10 -1.46400641e+01 -2.87738171e+00 -1.04437878e+00 | -1.46400641e+01 -2.87738171e+00 -1.04437878e+00 11 1.41239906e+01 3.41143793e+00 -1.41899383e+00 | 1.41239906e+01 3.41143793e+00 -1.41899383e+00 12 -3.35291014e-01 9.46516284e-01 1.12235876e-01 | -3.35291014e-01 9.46516284e-01 1.12235876e-01 13 8.51364599e-01 -1.48057251e+00 2.35113673e+00 | 8.51364599e-01 -1.48057251e+00 2.35113673e+00 14 -1.46400641e+01 -2.87738171e+00 -1.04437878e+00 | -1.46400641e+01 -2.87738171e+00 -1.04437878e+00 15 1.41239906e+01 3.41143793e+00 -1.41899383e+00 | 1.41239906e+01 3.41143793e+00 -1.41899383e+00 16 -3.35291014e-01 9.46516284e-01 1.12235876e-01 | -3.35291014e-01 9.46516284e-01 1.12235876e-01 17 8.51364599e-01 -1.48057251e+00 2.35113673e+00 | 8.51364599e-01 -1.48057251e+00 2.35113673e+00 18 -1.46400641e+01 -2.87738171e+00 -1.04437878e+00 | -1.46400641e+01 -2.87738171e+00 -1.04437878e+00 19 1.41239906e+01 3.41143793e+00 -1.41899383e+00 | 1.41239906e+01 3.41143793e+00 -1.41899383e+00 20 -3.35291014e-01 9.46516284e-01 1.12235876e-01 | -3.35291014e-01 9.46516284e-01 1.12235876e-01 21 8.51364599e-01 -1.48057251e+00 2.35113673e+00 | 8.51364599e-01 -1.48057251e+00 2.35113673e+00 22 -1.46400641e+01 -2.87738171e+00 -1.04437878e+00 | -1.46400641e+01 -2.87738171e+00 -1.04437878e+00 23 1.41239906e+01 3.41143793e+00 -1.41899383e+00 | 1.41239906e+01 3.41143793e+00 -1.41899383e+00 24 -3.35291014e-01 9.46516284e-01 1.12235876e-01 | -3.35291014e-01 9.46516284e-01 1.12235876e-01 25 8.51364599e-01 -1.48057251e+00 2.35113673e+00 | 8.51364599e-01 -1.48057251e+00 2.35113673e+00 26 -1.46400641e+01 -2.87738171e+00 -1.04437878e+00 | -1.46400641e+01 -2.87738171e+00 -1.04437878e+00 27 1.41239906e+01 3.41143793e+00 -1.41899383e+00 | 1.41239906e+01 3.41143793e+00 -1.41899383e+00 28 -3.35291014e-01 9.46516284e-01 1.12235876e-01 | -3.35291014e-01 9.46516284e-01 1.12235876e-01 29 8.51364599e-01 -1.48057251e+00 2.35113673e+00 | 8.51364599e-01 -1.48057251e+00 2.35113673e+00 30 -1.46400641e+01 -2.87738171e+00 -1.04437878e+00 | -1.46400641e+01 -2.87738171e+00 -1.04437878e+00 31 1.41239906e+01 3.41143793e+00 -1.41899383e+00 | 1.41239906e+01 3.41143793e+00 -1.41899383e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al H, PBC = TTF (Configuration in file "config-AlH-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)) = -17.838330655959716 2^p V(r_1,...,r_N) = -17.83833065595972 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 -9.32123078e+00 2.06681735e-01 -1.50097676e+01 | -9.32123078e+00 2.06681735e-01 -1.50097676e+01 1 1.28867912e-01 4.96893335e-02 -1.23820707e+00 | 1.28867912e-01 4.96893335e-02 -1.23820707e+00 2 9.32460009e+00 -1.38040683e+00 1.43661025e+01 | 9.32460009e+00 -1.38040683e+00 1.43661025e+01 3 -1.32237223e-01 1.12403576e+00 1.88187220e+00 | -1.32237223e-01 1.12403576e+00 1.88187220e+00 4 -9.32123078e+00 2.06681735e-01 -1.50097676e+01 | -9.32123078e+00 2.06681735e-01 -1.50097676e+01 5 1.28867912e-01 4.96893335e-02 -1.23820707e+00 | 1.28867912e-01 4.96893335e-02 -1.23820707e+00 6 9.32460009e+00 -1.38040683e+00 1.43661025e+01 | 9.32460009e+00 -1.38040683e+00 1.43661025e+01 7 -1.32237223e-01 1.12403576e+00 1.88187220e+00 | -1.32237223e-01 1.12403576e+00 1.88187220e+00 8 -9.32123078e+00 2.06681735e-01 -1.50097676e+01 | -9.32123078e+00 2.06681735e-01 -1.50097676e+01 9 1.28867912e-01 4.96893335e-02 -1.23820707e+00 | 1.28867912e-01 4.96893335e-02 -1.23820707e+00 10 9.32460009e+00 -1.38040683e+00 1.43661025e+01 | 9.32460009e+00 -1.38040683e+00 1.43661025e+01 11 -1.32237223e-01 1.12403576e+00 1.88187220e+00 | -1.32237223e-01 1.12403576e+00 1.88187220e+00 12 -9.32123078e+00 2.06681735e-01 -1.50097676e+01 | -9.32123078e+00 2.06681735e-01 -1.50097676e+01 13 1.28867912e-01 4.96893335e-02 -1.23820707e+00 | 1.28867912e-01 4.96893335e-02 -1.23820707e+00 14 9.32460009e+00 -1.38040683e+00 1.43661025e+01 | 9.32460009e+00 -1.38040683e+00 1.43661025e+01 15 -1.32237223e-01 1.12403576e+00 1.88187220e+00 | -1.32237223e-01 1.12403576e+00 1.88187220e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al H, PBC = TFT (Configuration in file "config-AlH-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)) = -27.908594342474537 2^p V(r_1,...,r_N) = -27.908594342474526 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 -1.94551304e+00 -8.18194186e+00 1.03650930e+00 | -1.94551304e+00 -8.18194186e+00 1.03650930e+00 1 -2.88321894e-01 1.18384860e+00 -3.64983526e-01 | -2.88321894e-01 1.18384860e+00 -3.64983526e-01 2 8.19833183e-01 -1.56609817e+00 6.60509026e-01 | 8.19833183e-01 -1.56609817e+00 6.60509026e-01 3 1.41400175e+00 8.56419143e+00 -1.33203480e+00 | 1.41400175e+00 8.56419143e+00 -1.33203480e+00 4 -1.94551304e+00 -8.18194186e+00 1.03650930e+00 | -1.94551304e+00 -8.18194186e+00 1.03650930e+00 5 -2.88321894e-01 1.18384860e+00 -3.64983526e-01 | -2.88321894e-01 1.18384860e+00 -3.64983526e-01 6 8.19833183e-01 -1.56609817e+00 6.60509026e-01 | 8.19833183e-01 -1.56609817e+00 6.60509026e-01 7 1.41400175e+00 8.56419143e+00 -1.33203480e+00 | 1.41400175e+00 8.56419143e+00 -1.33203480e+00 8 -1.94551304e+00 -8.18194186e+00 1.03650930e+00 | -1.94551304e+00 -8.18194186e+00 1.03650930e+00 9 -2.88321894e-01 1.18384860e+00 -3.64983526e-01 | -2.88321894e-01 1.18384860e+00 -3.64983526e-01 10 8.19833183e-01 -1.56609817e+00 6.60509026e-01 | 8.19833183e-01 -1.56609817e+00 6.60509026e-01 11 1.41400175e+00 8.56419143e+00 -1.33203480e+00 | 1.41400175e+00 8.56419143e+00 -1.33203480e+00 12 -1.94551304e+00 -8.18194186e+00 1.03650930e+00 | -1.94551304e+00 -8.18194186e+00 1.03650930e+00 13 -2.88321894e-01 1.18384860e+00 -3.64983526e-01 | -2.88321894e-01 1.18384860e+00 -3.64983526e-01 14 8.19833183e-01 -1.56609817e+00 6.60509026e-01 | 8.19833183e-01 -1.56609817e+00 6.60509026e-01 15 1.41400175e+00 8.56419143e+00 -1.33203480e+00 | 1.41400175e+00 8.56419143e+00 -1.33203480e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al H, PBC = TFF (Configuration in file "config-AlH-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)) = -18.91072286068029 2^p V(r_1,...,r_N) = -18.910722860680302 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 -2.12184553e-01 -3.43620092e-01 -5.37833989e-01 | -2.12184553e-01 -3.43620092e-01 -5.37833989e-01 1 -1.45608569e-02 -3.67275166e-01 5.10019348e-01 | -1.45608569e-02 -3.67275166e-01 5.10019348e-01 2 -1.08753720e-01 2.21468913e-01 -2.10590148e-01 | -1.08753720e-01 2.21468913e-01 -2.10590148e-01 3 3.35499129e-01 4.89426345e-01 2.38404789e-01 | 3.35499129e-01 4.89426345e-01 2.38404789e-01 4 -2.12184553e-01 -3.43620092e-01 -5.37833989e-01 | -2.12184553e-01 -3.43620092e-01 -5.37833989e-01 5 -1.45608569e-02 -3.67275166e-01 5.10019348e-01 | -1.45608569e-02 -3.67275166e-01 5.10019348e-01 6 -1.08753720e-01 2.21468913e-01 -2.10590148e-01 | -1.08753720e-01 2.21468913e-01 -2.10590148e-01 7 3.35499129e-01 4.89426345e-01 2.38404789e-01 | 3.35499129e-01 4.89426345e-01 2.38404789e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al H, PBC = FTT (Configuration in file "config-AlH-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)) = -33.32028329570182 2^p V(r_1,...,r_N) = -33.32028329570178 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 -1.19119029e-01 -1.14753608e+00 -1.65044848e-01 | -1.19119029e-01 -1.14753608e+00 -1.65044848e-01 1 -1.53265704e+00 4.67161482e+00 -8.63133702e+00 | -1.53265704e+00 4.67161482e+00 -8.63133702e+00 2 1.24870670e+00 -4.02310556e+00 8.27004264e+00 | 1.24870670e+00 -4.02310556e+00 8.27004264e+00 3 4.03069367e-01 4.99026816e-01 5.26339237e-01 | 4.03069367e-01 4.99026816e-01 5.26339237e-01 4 -1.19119029e-01 -1.14753608e+00 -1.65044848e-01 | -1.19119029e-01 -1.14753608e+00 -1.65044848e-01 5 -1.53265704e+00 4.67161482e+00 -8.63133702e+00 | -1.53265704e+00 4.67161482e+00 -8.63133702e+00 6 1.24870670e+00 -4.02310556e+00 8.27004264e+00 | 1.24870670e+00 -4.02310556e+00 8.27004264e+00 7 4.03069367e-01 4.99026816e-01 5.26339237e-01 | 4.03069367e-01 4.99026816e-01 5.26339237e-01 8 -1.19119029e-01 -1.14753608e+00 -1.65044848e-01 | -1.19119029e-01 -1.14753608e+00 -1.65044848e-01 9 -1.53265704e+00 4.67161482e+00 -8.63133702e+00 | -1.53265704e+00 4.67161482e+00 -8.63133702e+00 10 1.24870670e+00 -4.02310556e+00 8.27004264e+00 | 1.24870670e+00 -4.02310556e+00 8.27004264e+00 11 4.03069367e-01 4.99026816e-01 5.26339237e-01 | 4.03069367e-01 4.99026816e-01 5.26339237e-01 12 -1.19119029e-01 -1.14753608e+00 -1.65044848e-01 | -1.19119029e-01 -1.14753608e+00 -1.65044848e-01 13 -1.53265704e+00 4.67161482e+00 -8.63133702e+00 | -1.53265704e+00 4.67161482e+00 -8.63133702e+00 14 1.24870670e+00 -4.02310556e+00 8.27004264e+00 | 1.24870670e+00 -4.02310556e+00 8.27004264e+00 15 4.03069367e-01 4.99026816e-01 5.26339237e-01 | 4.03069367e-01 4.99026816e-01 5.26339237e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al H, PBC = FTF (Configuration in file "config-AlH-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)) = -13.396726782155003 2^p V(r_1,...,r_N) = -13.396726782155007 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 1.13715734e-02 -9.08641696e-01 -1.57961890e+00 | 1.13715734e-02 -9.08641696e-01 -1.57961890e+00 1 -7.50891767e-02 8.30688363e+00 -1.06720899e+01 | -7.50891767e-02 8.30688363e+00 -1.06720899e+01 2 6.22124416e-01 -1.20121038e+01 1.31418409e+01 | 6.22124416e-01 -1.20121038e+01 1.31418409e+01 3 -5.58406813e-01 4.61386183e+00 -8.90132146e-01 | -5.58406813e-01 4.61386183e+00 -8.90132146e-01 4 1.13715734e-02 -9.08641696e-01 -1.57961890e+00 | 1.13715734e-02 -9.08641696e-01 -1.57961890e+00 5 -7.50891767e-02 8.30688363e+00 -1.06720899e+01 | -7.50891767e-02 8.30688363e+00 -1.06720899e+01 6 6.22124416e-01 -1.20121038e+01 1.31418409e+01 | 6.22124416e-01 -1.20121038e+01 1.31418409e+01 7 -5.58406813e-01 4.61386183e+00 -8.90132146e-01 | -5.58406813e-01 4.61386183e+00 -8.90132146e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al H, PBC = FFT (Configuration in file "config-AlH-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)) = -18.78407939351681 2^p V(r_1,...,r_N) = -18.784079393516816 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 -7.36237920e-02 -2.85180102e-01 3.35596600e-01 | -7.36237920e-02 -2.85180102e-01 3.35596600e-01 1 2.50195526e-02 1.14600285e-01 -6.75888686e-02 | 2.50195526e-02 1.14600285e-01 -6.75888686e-02 2 1.49605716e+00 -1.28147543e+00 -2.37221146e-01 | 1.49605716e+00 -1.28147543e+00 -2.37221146e-01 3 -1.44745292e+00 1.45205524e+00 -3.07865858e-02 | -1.44745292e+00 1.45205524e+00 -3.07865858e-02 4 -7.36237920e-02 -2.85180102e-01 3.35596600e-01 | -7.36237920e-02 -2.85180102e-01 3.35596600e-01 5 2.50195526e-02 1.14600285e-01 -6.75888686e-02 | 2.50195526e-02 1.14600285e-01 -6.75888686e-02 6 1.49605716e+00 -1.28147543e+00 -2.37221146e-01 | 1.49605716e+00 -1.28147543e+00 -2.37221146e-01 7 -1.44745292e+00 1.45205524e+00 -3.07865858e-02 | -1.44745292e+00 1.45205524e+00 -3.07865858e-02 ------------------------------------------------------------------------------------------------------------------------ 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.