!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_000 Supported species : C H O V random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTT (Configuration in file "config-C-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)) = -123.80898730328975 2^p V(r_1,...,r_N) = -123.80898730327705 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 -3.85254082e+00 6.12630442e+00 1.67453496e+00 | -3.85254082e+00 6.12630442e+00 1.67453496e+00 1 1.00523569e+01 -5.49933044e+00 -2.31380996e+00 | 1.00523569e+01 -5.49933044e+00 -2.31380996e+00 2 -1.45819784e+00 -1.35600435e+00 1.90646976e+00 | -1.45819784e+00 -1.35600435e+00 1.90646976e+00 3 -4.74161825e+00 7.29030366e-01 -1.26719476e+00 | -4.74161825e+00 7.29030366e-01 -1.26719476e+00 4 -3.85254082e+00 6.12630442e+00 1.67453496e+00 | -3.85254082e+00 6.12630442e+00 1.67453496e+00 5 1.00523569e+01 -5.49933044e+00 -2.31380996e+00 | 1.00523569e+01 -5.49933044e+00 -2.31380996e+00 6 -1.45819784e+00 -1.35600435e+00 1.90646976e+00 | -1.45819784e+00 -1.35600435e+00 1.90646976e+00 7 -4.74161825e+00 7.29030366e-01 -1.26719476e+00 | -4.74161825e+00 7.29030366e-01 -1.26719476e+00 8 -3.85254082e+00 6.12630442e+00 1.67453496e+00 | -3.85254082e+00 6.12630442e+00 1.67453496e+00 9 1.00523569e+01 -5.49933044e+00 -2.31380996e+00 | 1.00523569e+01 -5.49933044e+00 -2.31380996e+00 10 -1.45819784e+00 -1.35600435e+00 1.90646976e+00 | -1.45819784e+00 -1.35600435e+00 1.90646976e+00 11 -4.74161825e+00 7.29030366e-01 -1.26719476e+00 | -4.74161825e+00 7.29030366e-01 -1.26719476e+00 12 -3.85254082e+00 6.12630442e+00 1.67453496e+00 | -3.85254082e+00 6.12630442e+00 1.67453496e+00 13 1.00523569e+01 -5.49933044e+00 -2.31380996e+00 | 1.00523569e+01 -5.49933044e+00 -2.31380996e+00 14 -1.45819784e+00 -1.35600435e+00 1.90646976e+00 | -1.45819784e+00 -1.35600435e+00 1.90646976e+00 15 -4.74161825e+00 7.29030366e-01 -1.26719476e+00 | -4.74161825e+00 7.29030366e-01 -1.26719476e+00 16 -3.85254082e+00 6.12630442e+00 1.67453496e+00 | -3.85254082e+00 6.12630442e+00 1.67453496e+00 17 1.00523569e+01 -5.49933044e+00 -2.31380996e+00 | 1.00523569e+01 -5.49933044e+00 -2.31380996e+00 18 -1.45819784e+00 -1.35600435e+00 1.90646976e+00 | -1.45819784e+00 -1.35600435e+00 1.90646976e+00 19 -4.74161825e+00 7.29030366e-01 -1.26719476e+00 | -4.74161825e+00 7.29030366e-01 -1.26719476e+00 20 -3.85254082e+00 6.12630442e+00 1.67453496e+00 | -3.85254082e+00 6.12630442e+00 1.67453496e+00 21 1.00523569e+01 -5.49933044e+00 -2.31380996e+00 | 1.00523569e+01 -5.49933044e+00 -2.31380996e+00 22 -1.45819784e+00 -1.35600435e+00 1.90646976e+00 | -1.45819784e+00 -1.35600435e+00 1.90646976e+00 23 -4.74161825e+00 7.29030366e-01 -1.26719476e+00 | -4.74161825e+00 7.29030366e-01 -1.26719476e+00 24 -3.85254082e+00 6.12630442e+00 1.67453496e+00 | -3.85254082e+00 6.12630442e+00 1.67453496e+00 25 1.00523569e+01 -5.49933044e+00 -2.31380996e+00 | 1.00523569e+01 -5.49933044e+00 -2.31380996e+00 26 -1.45819784e+00 -1.35600435e+00 1.90646976e+00 | -1.45819784e+00 -1.35600435e+00 1.90646976e+00 27 -4.74161825e+00 7.29030366e-01 -1.26719476e+00 | -4.74161825e+00 7.29030366e-01 -1.26719476e+00 28 -3.85254082e+00 6.12630442e+00 1.67453496e+00 | -3.85254082e+00 6.12630442e+00 1.67453496e+00 29 1.00523569e+01 -5.49933044e+00 -2.31380996e+00 | 1.00523569e+01 -5.49933044e+00 -2.31380996e+00 30 -1.45819784e+00 -1.35600435e+00 1.90646976e+00 | -1.45819784e+00 -1.35600435e+00 1.90646976e+00 31 -4.74161825e+00 7.29030366e-01 -1.26719476e+00 | -4.74161825e+00 7.29030366e-01 -1.26719476e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTF (Configuration in file "config-C-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)) = -46.0780711718483 2^p V(r_1,...,r_N) = -46.07807117184788 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 1.36487531e+00 3.58536306e+00 3.26176942e+00 | 1.36487531e+00 3.58536306e+00 3.26176942e+00 1 -5.59832153e+00 -4.91122169e+00 4.05322168e+00 | -5.59832153e+00 -4.91122169e+00 4.05322168e+00 2 -7.92807735e-01 -3.11465173e+00 -3.49963771e+00 | -7.92807735e-01 -3.11465173e+00 -3.49963771e+00 3 5.02625396e+00 4.44051036e+00 -3.81535339e+00 | 5.02625396e+00 4.44051036e+00 -3.81535339e+00 4 1.36487531e+00 3.58536306e+00 3.26176942e+00 | 1.36487531e+00 3.58536306e+00 3.26176942e+00 5 -5.59832153e+00 -4.91122169e+00 4.05322168e+00 | -5.59832153e+00 -4.91122169e+00 4.05322168e+00 6 -7.92807735e-01 -3.11465173e+00 -3.49963771e+00 | -7.92807735e-01 -3.11465173e+00 -3.49963771e+00 7 5.02625396e+00 4.44051036e+00 -3.81535339e+00 | 5.02625396e+00 4.44051036e+00 -3.81535339e+00 8 1.36487531e+00 3.58536306e+00 3.26176942e+00 | 1.36487531e+00 3.58536306e+00 3.26176942e+00 9 -5.59832153e+00 -4.91122169e+00 4.05322168e+00 | -5.59832153e+00 -4.91122169e+00 4.05322168e+00 10 -7.92807735e-01 -3.11465173e+00 -3.49963771e+00 | -7.92807735e-01 -3.11465173e+00 -3.49963771e+00 11 5.02625396e+00 4.44051036e+00 -3.81535339e+00 | 5.02625396e+00 4.44051036e+00 -3.81535339e+00 12 1.36487531e+00 3.58536306e+00 3.26176942e+00 | 1.36487531e+00 3.58536306e+00 3.26176942e+00 13 -5.59832153e+00 -4.91122169e+00 4.05322168e+00 | -5.59832153e+00 -4.91122169e+00 4.05322168e+00 14 -7.92807735e-01 -3.11465173e+00 -3.49963771e+00 | -7.92807735e-01 -3.11465173e+00 -3.49963771e+00 15 5.02625396e+00 4.44051036e+00 -3.81535339e+00 | 5.02625396e+00 4.44051036e+00 -3.81535339e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFT (Configuration in file "config-C-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)) = -45.26745850941242 2^p V(r_1,...,r_N) = -45.26745850941123 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 -2.29639681e+00 6.61129091e-02 5.77490104e-01 | -2.29639681e+00 6.61129091e-02 5.77490104e-01 1 4.41912640e+00 -3.42833202e+00 -2.41632353e-01 | 4.41912640e+00 -3.42833202e+00 -2.41632353e-01 2 -5.92026206e+00 5.41127775e+00 2.25457674e+00 | -5.92026206e+00 5.41127775e+00 2.25457674e+00 3 3.79753247e+00 -2.04905864e+00 -2.59043449e+00 | 3.79753247e+00 -2.04905864e+00 -2.59043449e+00 4 -2.29639681e+00 6.61129091e-02 5.77490104e-01 | -2.29639681e+00 6.61129091e-02 5.77490104e-01 5 4.41912640e+00 -3.42833202e+00 -2.41632353e-01 | 4.41912640e+00 -3.42833202e+00 -2.41632353e-01 6 -5.92026206e+00 5.41127775e+00 2.25457674e+00 | -5.92026206e+00 5.41127775e+00 2.25457674e+00 7 3.79753247e+00 -2.04905864e+00 -2.59043449e+00 | 3.79753247e+00 -2.04905864e+00 -2.59043449e+00 8 -2.29639681e+00 6.61129091e-02 5.77490104e-01 | -2.29639681e+00 6.61129091e-02 5.77490104e-01 9 4.41912640e+00 -3.42833202e+00 -2.41632353e-01 | 4.41912640e+00 -3.42833202e+00 -2.41632353e-01 10 -5.92026206e+00 5.41127775e+00 2.25457674e+00 | -5.92026206e+00 5.41127775e+00 2.25457674e+00 11 3.79753247e+00 -2.04905864e+00 -2.59043449e+00 | 3.79753247e+00 -2.04905864e+00 -2.59043449e+00 12 -2.29639681e+00 6.61129091e-02 5.77490104e-01 | -2.29639681e+00 6.61129091e-02 5.77490104e-01 13 4.41912640e+00 -3.42833202e+00 -2.41632353e-01 | 4.41912640e+00 -3.42833202e+00 -2.41632353e-01 14 -5.92026206e+00 5.41127775e+00 2.25457674e+00 | -5.92026206e+00 5.41127775e+00 2.25457674e+00 15 3.79753247e+00 -2.04905864e+00 -2.59043449e+00 | 3.79753247e+00 -2.04905864e+00 -2.59043449e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFF (Configuration in file "config-C-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)) = -21.577844143598327 2^p V(r_1,...,r_N) = -21.577844143598373 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 4.17650502e+00 8.80088429e-01 -2.88347195e+00 | 4.17650502e+00 8.80088429e-01 -2.88347195e+00 1 -5.69303463e+00 -1.76525447e+00 -1.66637910e+00 | -5.69303463e+00 -1.76525447e+00 -1.66637910e+00 2 3.30916615e+00 3.12571215e+00 2.30569024e+00 | 3.30916615e+00 3.12571215e+00 2.30569024e+00 3 -1.79263654e+00 -2.24054610e+00 2.24416081e+00 | -1.79263654e+00 -2.24054610e+00 2.24416081e+00 4 4.17650502e+00 8.80088429e-01 -2.88347195e+00 | 4.17650502e+00 8.80088429e-01 -2.88347195e+00 5 -5.69303463e+00 -1.76525447e+00 -1.66637910e+00 | -5.69303463e+00 -1.76525447e+00 -1.66637910e+00 6 3.30916615e+00 3.12571215e+00 2.30569024e+00 | 3.30916615e+00 3.12571215e+00 2.30569024e+00 7 -1.79263654e+00 -2.24054610e+00 2.24416081e+00 | -1.79263654e+00 -2.24054610e+00 2.24416081e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTT (Configuration in file "config-C-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)) = -49.86659370692135 2^p V(r_1,...,r_N) = -49.866593706921044 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 2.32690465e+00 2.91180354e+00 1.85604004e+00 | 2.32690465e+00 2.91180354e+00 1.85604004e+00 1 -2.76299486e+00 6.02421622e+00 -5.96189130e+00 | -2.76299486e+00 6.02421622e+00 -5.96189130e+00 2 -2.92549888e+00 -7.17818598e+00 7.06592409e+00 | -2.92549888e+00 -7.17818598e+00 7.06592409e+00 3 3.36158909e+00 -1.75783378e+00 -2.96007282e+00 | 3.36158909e+00 -1.75783378e+00 -2.96007282e+00 4 2.32690465e+00 2.91180354e+00 1.85604004e+00 | 2.32690465e+00 2.91180354e+00 1.85604004e+00 5 -2.76299486e+00 6.02421622e+00 -5.96189130e+00 | -2.76299486e+00 6.02421622e+00 -5.96189130e+00 6 -2.92549888e+00 -7.17818598e+00 7.06592409e+00 | -2.92549888e+00 -7.17818598e+00 7.06592409e+00 7 3.36158909e+00 -1.75783378e+00 -2.96007282e+00 | 3.36158909e+00 -1.75783378e+00 -2.96007282e+00 8 2.32690465e+00 2.91180354e+00 1.85604004e+00 | 2.32690465e+00 2.91180354e+00 1.85604004e+00 9 -2.76299486e+00 6.02421622e+00 -5.96189130e+00 | -2.76299486e+00 6.02421622e+00 -5.96189130e+00 10 -2.92549888e+00 -7.17818598e+00 7.06592409e+00 | -2.92549888e+00 -7.17818598e+00 7.06592409e+00 11 3.36158909e+00 -1.75783378e+00 -2.96007282e+00 | 3.36158909e+00 -1.75783378e+00 -2.96007282e+00 12 2.32690465e+00 2.91180354e+00 1.85604004e+00 | 2.32690465e+00 2.91180354e+00 1.85604004e+00 13 -2.76299486e+00 6.02421622e+00 -5.96189130e+00 | -2.76299486e+00 6.02421622e+00 -5.96189130e+00 14 -2.92549888e+00 -7.17818598e+00 7.06592409e+00 | -2.92549888e+00 -7.17818598e+00 7.06592409e+00 15 3.36158909e+00 -1.75783378e+00 -2.96007282e+00 | 3.36158909e+00 -1.75783378e+00 -2.96007282e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTF (Configuration in file "config-C-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)) = -19.00209386400021 2^p V(r_1,...,r_N) = -19.002093864000205 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 2.47917735e+00 3.83878171e+00 9.55339737e-01 | 2.47917735e+00 3.83878171e+00 9.55339737e-01 1 1.39283087e+00 1.92295438e+00 2.34139969e+00 | 1.39283087e+00 1.92295438e+00 2.34139969e+00 2 -4.89379397e+00 -4.54882344e+00 -6.20082502e+00 | -4.89379397e+00 -4.54882344e+00 -6.20082502e+00 3 1.02178574e+00 -1.21291265e+00 2.90408559e+00 | 1.02178574e+00 -1.21291265e+00 2.90408559e+00 4 2.47917735e+00 3.83878171e+00 9.55339737e-01 | 2.47917735e+00 3.83878171e+00 9.55339737e-01 5 1.39283087e+00 1.92295438e+00 2.34139969e+00 | 1.39283087e+00 1.92295438e+00 2.34139969e+00 6 -4.89379397e+00 -4.54882344e+00 -6.20082502e+00 | -4.89379397e+00 -4.54882344e+00 -6.20082502e+00 7 1.02178574e+00 -1.21291265e+00 2.90408559e+00 | 1.02178574e+00 -1.21291265e+00 2.90408559e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FFT (Configuration in file "config-C-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -23.428368260784598 2^p V(r_1,...,r_N) = -23.428368260784563 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 3.58487465e+00 -1.12925015e+00 -2.88973711e+00 | 3.58487465e+00 -1.12925015e+00 -2.88973711e+00 1 -2.99415207e+00 -2.25059091e+00 2.51534647e+00 | -2.99415207e+00 -2.25059091e+00 2.51534647e+00 2 -5.85788432e+00 4.44113447e+00 1.29571398e+00 | -5.85788432e+00 4.44113447e+00 1.29571398e+00 3 5.26716174e+00 -1.06129340e+00 -9.21323344e-01 | 5.26716174e+00 -1.06129340e+00 -9.21323344e-01 4 3.58487465e+00 -1.12925015e+00 -2.88973711e+00 | 3.58487465e+00 -1.12925015e+00 -2.88973711e+00 5 -2.99415207e+00 -2.25059091e+00 2.51534647e+00 | -2.99415207e+00 -2.25059091e+00 2.51534647e+00 6 -5.85788432e+00 4.44113447e+00 1.29571398e+00 | -5.85788432e+00 4.44113447e+00 1.29571398e+00 7 5.26716174e+00 -1.06129340e+00 -9.21323344e-01 | 5.26716174e+00 -1.06129340e+00 -9.21323344e-01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -10.858871193535645 2^p V(r_1,...,r_N) = -10.85887119353638 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 1.15065788e+00 2.14208097e+00 1.50768358e+00 | 1.15065788e+00 2.14208097e+00 1.50768358e+00 1 -3.30955590e-01 -2.30909615e+00 2.02622558e+00 | -3.30955590e-01 -2.30909615e+00 2.02622558e+00 2 8.35973101e-01 2.40298857e+00 -1.76305681e+00 | 8.35973101e-01 2.40298857e+00 -1.76305681e+00 3 -1.65567539e+00 -2.23597338e+00 -1.77085236e+00 | -1.65567539e+00 -2.23597338e+00 -1.77085236e+00 4 1.15065788e+00 2.14208097e+00 1.50768358e+00 | 1.15065788e+00 2.14208097e+00 1.50768358e+00 5 -3.30955590e-01 -2.30909615e+00 2.02622558e+00 | -3.30955590e-01 -2.30909615e+00 2.02622558e+00 6 8.35973101e-01 2.40298857e+00 -1.76305681e+00 | 8.35973101e-01 2.40298857e+00 -1.76305681e+00 7 -1.65567539e+00 -2.23597338e+00 -1.77085236e+00 | -1.65567539e+00 -2.23597338e+00 -1.77085236e+00 8 1.15065788e+00 2.14208097e+00 1.50768358e+00 | 1.15065788e+00 2.14208097e+00 1.50768358e+00 9 -3.30955590e-01 -2.30909615e+00 2.02622558e+00 | -3.30955590e-01 -2.30909615e+00 2.02622558e+00 10 8.35973101e-01 2.40298857e+00 -1.76305681e+00 | 8.35973101e-01 2.40298857e+00 -1.76305681e+00 11 -1.65567539e+00 -2.23597338e+00 -1.77085236e+00 | -1.65567539e+00 -2.23597338e+00 -1.77085236e+00 12 1.15065788e+00 2.14208097e+00 1.50768358e+00 | 1.15065788e+00 2.14208097e+00 1.50768358e+00 13 -3.30955590e-01 -2.30909615e+00 2.02622558e+00 | -3.30955590e-01 -2.30909615e+00 2.02622558e+00 14 8.35973101e-01 2.40298857e+00 -1.76305681e+00 | 8.35973101e-01 2.40298857e+00 -1.76305681e+00 15 -1.65567539e+00 -2.23597338e+00 -1.77085236e+00 | -1.65567539e+00 -2.23597338e+00 -1.77085236e+00 16 1.15065788e+00 2.14208097e+00 1.50768358e+00 | 1.15065788e+00 2.14208097e+00 1.50768358e+00 17 -3.30955590e-01 -2.30909615e+00 2.02622558e+00 | -3.30955590e-01 -2.30909615e+00 2.02622558e+00 18 8.35973101e-01 2.40298857e+00 -1.76305681e+00 | 8.35973101e-01 2.40298857e+00 -1.76305681e+00 19 -1.65567539e+00 -2.23597338e+00 -1.77085236e+00 | -1.65567539e+00 -2.23597338e+00 -1.77085236e+00 20 1.15065788e+00 2.14208097e+00 1.50768358e+00 | 1.15065788e+00 2.14208097e+00 1.50768358e+00 21 -3.30955590e-01 -2.30909615e+00 2.02622558e+00 | -3.30955590e-01 -2.30909615e+00 2.02622558e+00 22 8.35973101e-01 2.40298857e+00 -1.76305681e+00 | 8.35973101e-01 2.40298857e+00 -1.76305681e+00 23 -1.65567539e+00 -2.23597338e+00 -1.77085236e+00 | -1.65567539e+00 -2.23597338e+00 -1.77085236e+00 24 1.15065788e+00 2.14208097e+00 1.50768358e+00 | 1.15065788e+00 2.14208097e+00 1.50768358e+00 25 -3.30955590e-01 -2.30909615e+00 2.02622558e+00 | -3.30955590e-01 -2.30909615e+00 2.02622558e+00 26 8.35973101e-01 2.40298857e+00 -1.76305681e+00 | 8.35973101e-01 2.40298857e+00 -1.76305681e+00 27 -1.65567539e+00 -2.23597338e+00 -1.77085236e+00 | -1.65567539e+00 -2.23597338e+00 -1.77085236e+00 28 1.15065788e+00 2.14208097e+00 1.50768358e+00 | 1.15065788e+00 2.14208097e+00 1.50768358e+00 29 -3.30955590e-01 -2.30909615e+00 2.02622558e+00 | -3.30955590e-01 -2.30909615e+00 2.02622558e+00 30 8.35973101e-01 2.40298857e+00 -1.76305681e+00 | 8.35973101e-01 2.40298857e+00 -1.76305681e+00 31 -1.65567539e+00 -2.23597338e+00 -1.77085236e+00 | -1.65567539e+00 -2.23597338e+00 -1.77085236e+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)) = -3.8768620836199226 2^p V(r_1,...,r_N) = -3.8768620836199728 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 1.06467827e+00 5.33350047e-01 1.42952882e+00 | 1.06467827e+00 5.33350047e-01 1.42952882e+00 1 -3.53857541e-01 -1.67261124e+00 2.34265607e+00 | -3.53857541e-01 -1.67261124e+00 2.34265607e+00 2 -1.53524822e+00 2.37509159e+00 -2.55439039e+00 | -1.53524822e+00 2.37509159e+00 -2.55439039e+00 3 8.24427494e-01 -1.23583040e+00 -1.21779449e+00 | 8.24427494e-01 -1.23583040e+00 -1.21779449e+00 4 1.06467827e+00 5.33350047e-01 1.42952882e+00 | 1.06467827e+00 5.33350047e-01 1.42952882e+00 5 -3.53857541e-01 -1.67261124e+00 2.34265607e+00 | -3.53857541e-01 -1.67261124e+00 2.34265607e+00 6 -1.53524822e+00 2.37509159e+00 -2.55439039e+00 | -1.53524822e+00 2.37509159e+00 -2.55439039e+00 7 8.24427494e-01 -1.23583040e+00 -1.21779449e+00 | 8.24427494e-01 -1.23583040e+00 -1.21779449e+00 8 1.06467827e+00 5.33350047e-01 1.42952882e+00 | 1.06467827e+00 5.33350047e-01 1.42952882e+00 9 -3.53857541e-01 -1.67261124e+00 2.34265607e+00 | -3.53857541e-01 -1.67261124e+00 2.34265607e+00 10 -1.53524822e+00 2.37509159e+00 -2.55439039e+00 | -1.53524822e+00 2.37509159e+00 -2.55439039e+00 11 8.24427494e-01 -1.23583040e+00 -1.21779449e+00 | 8.24427494e-01 -1.23583040e+00 -1.21779449e+00 12 1.06467827e+00 5.33350047e-01 1.42952882e+00 | 1.06467827e+00 5.33350047e-01 1.42952882e+00 13 -3.53857541e-01 -1.67261124e+00 2.34265607e+00 | -3.53857541e-01 -1.67261124e+00 2.34265607e+00 14 -1.53524822e+00 2.37509159e+00 -2.55439039e+00 | -1.53524822e+00 2.37509159e+00 -2.55439039e+00 15 8.24427494e-01 -1.23583040e+00 -1.21779449e+00 | 8.24427494e-01 -1.23583040e+00 -1.21779449e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -7.949557765714206 2^p V(r_1,...,r_N) = -7.9495577657142915 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 -5.28908303e-01 1.82954463e+00 2.37810796e+00 | -5.28908303e-01 1.82954463e+00 2.37810796e+00 1 1.82517175e-01 -9.10658955e-01 -8.59667772e-01 | 1.82517175e-01 -9.10658955e-01 -8.59667772e-01 2 1.22140077e+00 1.97530308e+00 5.04678588e-01 | 1.22140077e+00 1.97530308e+00 5.04678588e-01 3 -8.75009645e-01 -2.89418876e+00 -2.02311878e+00 | -8.75009645e-01 -2.89418876e+00 -2.02311878e+00 4 -5.28908303e-01 1.82954463e+00 2.37810796e+00 | -5.28908303e-01 1.82954463e+00 2.37810796e+00 5 1.82517175e-01 -9.10658955e-01 -8.59667772e-01 | 1.82517175e-01 -9.10658955e-01 -8.59667772e-01 6 1.22140077e+00 1.97530308e+00 5.04678588e-01 | 1.22140077e+00 1.97530308e+00 5.04678588e-01 7 -8.75009645e-01 -2.89418876e+00 -2.02311878e+00 | -8.75009645e-01 -2.89418876e+00 -2.02311878e+00 8 -5.28908303e-01 1.82954463e+00 2.37810796e+00 | -5.28908303e-01 1.82954463e+00 2.37810796e+00 9 1.82517175e-01 -9.10658955e-01 -8.59667772e-01 | 1.82517175e-01 -9.10658955e-01 -8.59667772e-01 10 1.22140077e+00 1.97530308e+00 5.04678588e-01 | 1.22140077e+00 1.97530308e+00 5.04678588e-01 11 -8.75009645e-01 -2.89418876e+00 -2.02311878e+00 | -8.75009645e-01 -2.89418876e+00 -2.02311878e+00 12 -5.28908303e-01 1.82954463e+00 2.37810796e+00 | -5.28908303e-01 1.82954463e+00 2.37810796e+00 13 1.82517175e-01 -9.10658955e-01 -8.59667772e-01 | 1.82517175e-01 -9.10658955e-01 -8.59667772e-01 14 1.22140077e+00 1.97530308e+00 5.04678588e-01 | 1.22140077e+00 1.97530308e+00 5.04678588e-01 15 -8.75009645e-01 -2.89418876e+00 -2.02311878e+00 | -8.75009645e-01 -2.89418876e+00 -2.02311878e+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)) = -0.03691120611535235 2^p V(r_1,...,r_N) = -0.036911206115351224 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 -9.66845582e-01 5.59730331e-01 7.99167815e-01 | -9.66845582e-01 5.59730331e-01 7.99167815e-01 1 -1.02556174e-02 -2.30933079e-01 4.50497772e-01 | -1.02556174e-02 -2.30933079e-01 4.50497772e-01 2 5.70712722e-01 -7.05686429e-02 -5.76025469e-01 | 5.70712722e-01 -7.05686429e-02 -5.76025469e-01 3 4.06388478e-01 -2.58228609e-01 -6.73640118e-01 | 4.06388478e-01 -2.58228609e-01 -6.73640118e-01 4 -9.66845582e-01 5.59730331e-01 7.99167815e-01 | -9.66845582e-01 5.59730331e-01 7.99167815e-01 5 -1.02556174e-02 -2.30933079e-01 4.50497772e-01 | -1.02556174e-02 -2.30933079e-01 4.50497772e-01 6 5.70712722e-01 -7.05686429e-02 -5.76025469e-01 | 5.70712722e-01 -7.05686429e-02 -5.76025469e-01 7 4.06388478e-01 -2.58228609e-01 -6.73640118e-01 | 4.06388478e-01 -2.58228609e-01 -6.73640118e-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)) = -5.649694582566377 2^p V(r_1,...,r_N) = -5.649694582566478 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 8.01542834e-01 -1.15130757e+00 -1.89055286e+00 | 8.01542834e-01 -1.15130757e+00 -1.89055286e+00 1 -3.46117279e-01 3.96241514e-01 -5.14278989e-01 | -3.46117279e-01 3.96241514e-01 -5.14278989e-01 2 -3.05394549e+00 -2.31495247e+00 1.77262823e+00 | -3.05394549e+00 -2.31495247e+00 1.77262823e+00 3 2.59851994e+00 3.07001853e+00 6.32203628e-01 | 2.59851994e+00 3.07001853e+00 6.32203628e-01 4 8.01542834e-01 -1.15130757e+00 -1.89055286e+00 | 8.01542834e-01 -1.15130757e+00 -1.89055286e+00 5 -3.46117279e-01 3.96241514e-01 -5.14278989e-01 | -3.46117279e-01 3.96241514e-01 -5.14278989e-01 6 -3.05394549e+00 -2.31495247e+00 1.77262823e+00 | -3.05394549e+00 -2.31495247e+00 1.77262823e+00 7 2.59851994e+00 3.07001853e+00 6.32203628e-01 | 2.59851994e+00 3.07001853e+00 6.32203628e-01 8 8.01542834e-01 -1.15130757e+00 -1.89055286e+00 | 8.01542834e-01 -1.15130757e+00 -1.89055286e+00 9 -3.46117279e-01 3.96241514e-01 -5.14278989e-01 | -3.46117279e-01 3.96241514e-01 -5.14278989e-01 10 -3.05394549e+00 -2.31495247e+00 1.77262823e+00 | -3.05394549e+00 -2.31495247e+00 1.77262823e+00 11 2.59851994e+00 3.07001853e+00 6.32203628e-01 | 2.59851994e+00 3.07001853e+00 6.32203628e-01 12 8.01542834e-01 -1.15130757e+00 -1.89055286e+00 | 8.01542834e-01 -1.15130757e+00 -1.89055286e+00 13 -3.46117279e-01 3.96241514e-01 -5.14278989e-01 | -3.46117279e-01 3.96241514e-01 -5.14278989e-01 14 -3.05394549e+00 -2.31495247e+00 1.77262823e+00 | -3.05394549e+00 -2.31495247e+00 1.77262823e+00 15 2.59851994e+00 3.07001853e+00 6.32203628e-01 | 2.59851994e+00 3.07001853e+00 6.32203628e-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)) = -0.446026259062493 2^p V(r_1,...,r_N) = -0.446026259062493 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 1.74665064e-01 1.76415474e-01 -6.58611073e-02 | 1.74665064e-01 1.76415474e-01 -6.58611073e-02 1 -9.59842929e-01 5.04447532e-01 1.69382850e+00 | -9.59842929e-01 5.04447532e-01 1.69382850e+00 2 -9.85456300e-01 -1.77643803e+00 -6.37207011e-01 | -9.85456300e-01 -1.77643803e+00 -6.37207011e-01 3 1.77063416e+00 1.09557502e+00 -9.90760386e-01 | 1.77063416e+00 1.09557502e+00 -9.90760386e-01 4 1.74665064e-01 1.76415474e-01 -6.58611073e-02 | 1.74665064e-01 1.76415474e-01 -6.58611073e-02 5 -9.59842929e-01 5.04447532e-01 1.69382850e+00 | -9.59842929e-01 5.04447532e-01 1.69382850e+00 6 -9.85456300e-01 -1.77643803e+00 -6.37207011e-01 | -9.85456300e-01 -1.77643803e+00 -6.37207011e-01 7 1.77063416e+00 1.09557502e+00 -9.90760386e-01 | 1.77063416e+00 1.09557502e+00 -9.90760386e-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)) = -2.793841145737219 2^p V(r_1,...,r_N) = -2.793841145737225 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 1.58086947e+00 1.54501806e+00 2.14264390e+00 | 1.58086947e+00 1.54501806e+00 2.14264390e+00 1 -2.62866824e+00 -1.96285964e+00 2.27533530e+00 | -2.62866824e+00 -1.96285964e+00 2.27533530e+00 2 -1.44846768e+00 1.27297482e+00 -1.65284320e+00 | -1.44846768e+00 1.27297482e+00 -1.65284320e+00 3 2.49626645e+00 -8.55133243e-01 -2.76513600e+00 | 2.49626645e+00 -8.55133243e-01 -2.76513600e+00 4 1.58086947e+00 1.54501806e+00 2.14264390e+00 | 1.58086947e+00 1.54501806e+00 2.14264390e+00 5 -2.62866824e+00 -1.96285964e+00 2.27533530e+00 | -2.62866824e+00 -1.96285964e+00 2.27533530e+00 6 -1.44846768e+00 1.27297482e+00 -1.65284320e+00 | -1.44846768e+00 1.27297482e+00 -1.65284320e+00 7 2.49626645e+00 -8.55133243e-01 -2.76513600e+00 | 2.49626645e+00 -8.55133243e-01 -2.76513600e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TTT (Configuration in file "config-O-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)) = 21.519056385845012 2^p V(r_1,...,r_N) = 21.51905638619358 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 2.37542900e+00 -4.88119366e+00 6.41885156e+00 | 2.37542900e+00 -4.88119366e+00 6.41885156e+00 1 4.09575284e-01 -3.20478023e+00 2.36315150e+00 | 4.09575284e-01 -3.20478023e+00 2.36315150e+00 2 2.87931503e+00 2.73385316e+00 2.12043730e+00 | 2.87931503e+00 2.73385316e+00 2.12043730e+00 3 -5.66431931e+00 5.35212073e+00 -1.09024404e+01 | -5.66431931e+00 5.35212073e+00 -1.09024404e+01 4 2.37542900e+00 -4.88119366e+00 6.41885156e+00 | 2.37542900e+00 -4.88119366e+00 6.41885156e+00 5 4.09575284e-01 -3.20478023e+00 2.36315150e+00 | 4.09575284e-01 -3.20478023e+00 2.36315150e+00 6 2.87931503e+00 2.73385316e+00 2.12043730e+00 | 2.87931503e+00 2.73385316e+00 2.12043730e+00 7 -5.66431931e+00 5.35212073e+00 -1.09024404e+01 | -5.66431931e+00 5.35212073e+00 -1.09024404e+01 8 2.37542900e+00 -4.88119366e+00 6.41885156e+00 | 2.37542900e+00 -4.88119366e+00 6.41885156e+00 9 4.09575284e-01 -3.20478023e+00 2.36315150e+00 | 4.09575284e-01 -3.20478023e+00 2.36315150e+00 10 2.87931503e+00 2.73385316e+00 2.12043730e+00 | 2.87931503e+00 2.73385316e+00 2.12043730e+00 11 -5.66431931e+00 5.35212073e+00 -1.09024404e+01 | -5.66431931e+00 5.35212073e+00 -1.09024404e+01 12 2.37542900e+00 -4.88119366e+00 6.41885156e+00 | 2.37542900e+00 -4.88119366e+00 6.41885156e+00 13 4.09575284e-01 -3.20478023e+00 2.36315150e+00 | 4.09575284e-01 -3.20478023e+00 2.36315150e+00 14 2.87931503e+00 2.73385316e+00 2.12043730e+00 | 2.87931503e+00 2.73385316e+00 2.12043730e+00 15 -5.66431931e+00 5.35212073e+00 -1.09024404e+01 | -5.66431931e+00 5.35212073e+00 -1.09024404e+01 16 2.37542900e+00 -4.88119366e+00 6.41885156e+00 | 2.37542900e+00 -4.88119366e+00 6.41885156e+00 17 4.09575284e-01 -3.20478023e+00 2.36315150e+00 | 4.09575284e-01 -3.20478023e+00 2.36315150e+00 18 2.87931503e+00 2.73385316e+00 2.12043730e+00 | 2.87931503e+00 2.73385316e+00 2.12043730e+00 19 -5.66431931e+00 5.35212073e+00 -1.09024404e+01 | -5.66431931e+00 5.35212073e+00 -1.09024404e+01 20 2.37542900e+00 -4.88119366e+00 6.41885156e+00 | 2.37542900e+00 -4.88119366e+00 6.41885156e+00 21 4.09575284e-01 -3.20478023e+00 2.36315150e+00 | 4.09575284e-01 -3.20478023e+00 2.36315150e+00 22 2.87931503e+00 2.73385316e+00 2.12043730e+00 | 2.87931503e+00 2.73385316e+00 2.12043730e+00 23 -5.66431931e+00 5.35212073e+00 -1.09024404e+01 | -5.66431931e+00 5.35212073e+00 -1.09024404e+01 24 2.37542900e+00 -4.88119366e+00 6.41885156e+00 | 2.37542900e+00 -4.88119366e+00 6.41885156e+00 25 4.09575284e-01 -3.20478023e+00 2.36315150e+00 | 4.09575284e-01 -3.20478023e+00 2.36315150e+00 26 2.87931503e+00 2.73385316e+00 2.12043730e+00 | 2.87931503e+00 2.73385316e+00 2.12043730e+00 27 -5.66431931e+00 5.35212073e+00 -1.09024404e+01 | -5.66431931e+00 5.35212073e+00 -1.09024404e+01 28 2.37542900e+00 -4.88119366e+00 6.41885156e+00 | 2.37542900e+00 -4.88119366e+00 6.41885156e+00 29 4.09575284e-01 -3.20478023e+00 2.36315150e+00 | 4.09575284e-01 -3.20478023e+00 2.36315150e+00 30 2.87931503e+00 2.73385316e+00 2.12043730e+00 | 2.87931503e+00 2.73385316e+00 2.12043730e+00 31 -5.66431931e+00 5.35212073e+00 -1.09024404e+01 | -5.66431931e+00 5.35212073e+00 -1.09024404e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TTF (Configuration in file "config-O-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)) = 12.096958624983193 2^p V(r_1,...,r_N) = 12.096958624983262 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.51714436e+00 6.86969537e+00 -6.36022986e+00 | -6.51714436e+00 6.86969537e+00 -6.36022986e+00 1 8.85799066e+00 -1.04968097e+01 -2.22870940e+00 | 8.85799066e+00 -1.04968097e+01 -2.22870940e+00 2 -4.81178502e+00 5.38292323e-01 2.89335535e+00 | -4.81178502e+00 5.38292323e-01 2.89335535e+00 3 2.47093872e+00 3.08882198e+00 5.69558391e+00 | 2.47093872e+00 3.08882198e+00 5.69558391e+00 4 -6.51714436e+00 6.86969537e+00 -6.36022986e+00 | -6.51714436e+00 6.86969537e+00 -6.36022986e+00 5 8.85799066e+00 -1.04968097e+01 -2.22870940e+00 | 8.85799066e+00 -1.04968097e+01 -2.22870940e+00 6 -4.81178502e+00 5.38292323e-01 2.89335535e+00 | -4.81178502e+00 5.38292323e-01 2.89335535e+00 7 2.47093872e+00 3.08882198e+00 5.69558391e+00 | 2.47093872e+00 3.08882198e+00 5.69558391e+00 8 -6.51714436e+00 6.86969537e+00 -6.36022986e+00 | -6.51714436e+00 6.86969537e+00 -6.36022986e+00 9 8.85799066e+00 -1.04968097e+01 -2.22870940e+00 | 8.85799066e+00 -1.04968097e+01 -2.22870940e+00 10 -4.81178502e+00 5.38292323e-01 2.89335535e+00 | -4.81178502e+00 5.38292323e-01 2.89335535e+00 11 2.47093872e+00 3.08882198e+00 5.69558391e+00 | 2.47093872e+00 3.08882198e+00 5.69558391e+00 12 -6.51714436e+00 6.86969537e+00 -6.36022986e+00 | -6.51714436e+00 6.86969537e+00 -6.36022986e+00 13 8.85799066e+00 -1.04968097e+01 -2.22870940e+00 | 8.85799066e+00 -1.04968097e+01 -2.22870940e+00 14 -4.81178502e+00 5.38292323e-01 2.89335535e+00 | -4.81178502e+00 5.38292323e-01 2.89335535e+00 15 2.47093872e+00 3.08882198e+00 5.69558391e+00 | 2.47093872e+00 3.08882198e+00 5.69558391e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TFT (Configuration in file "config-O-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)) = 9.240806771990982 2^p V(r_1,...,r_N) = 9.240806771991007 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 8.13837800e+00 -5.41637984e+00 3.96516898e+00 | 8.13837800e+00 -5.41637984e+00 3.96516898e+00 1 1.38633243e+00 5.23467071e+00 -4.21207191e-01 | 1.38633243e+00 5.23467071e+00 -4.21207191e-01 2 -8.27593343e+00 -2.63944953e+00 -3.65110575e+00 | -8.27593343e+00 -2.63944953e+00 -3.65110575e+00 3 -1.24877700e+00 2.82115866e+00 1.07143957e-01 | -1.24877700e+00 2.82115866e+00 1.07143957e-01 4 8.13837800e+00 -5.41637984e+00 3.96516898e+00 | 8.13837800e+00 -5.41637984e+00 3.96516898e+00 5 1.38633243e+00 5.23467071e+00 -4.21207191e-01 | 1.38633243e+00 5.23467071e+00 -4.21207191e-01 6 -8.27593343e+00 -2.63944953e+00 -3.65110575e+00 | -8.27593343e+00 -2.63944953e+00 -3.65110575e+00 7 -1.24877700e+00 2.82115866e+00 1.07143957e-01 | -1.24877700e+00 2.82115866e+00 1.07143957e-01 8 8.13837800e+00 -5.41637984e+00 3.96516898e+00 | 8.13837800e+00 -5.41637984e+00 3.96516898e+00 9 1.38633243e+00 5.23467071e+00 -4.21207191e-01 | 1.38633243e+00 5.23467071e+00 -4.21207191e-01 10 -8.27593343e+00 -2.63944953e+00 -3.65110575e+00 | -8.27593343e+00 -2.63944953e+00 -3.65110575e+00 11 -1.24877700e+00 2.82115866e+00 1.07143957e-01 | -1.24877700e+00 2.82115866e+00 1.07143957e-01 12 8.13837800e+00 -5.41637984e+00 3.96516898e+00 | 8.13837800e+00 -5.41637984e+00 3.96516898e+00 13 1.38633243e+00 5.23467071e+00 -4.21207191e-01 | 1.38633243e+00 5.23467071e+00 -4.21207191e-01 14 -8.27593343e+00 -2.63944953e+00 -3.65110575e+00 | -8.27593343e+00 -2.63944953e+00 -3.65110575e+00 15 -1.24877700e+00 2.82115866e+00 1.07143957e-01 | -1.24877700e+00 2.82115866e+00 1.07143957e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TFF (Configuration in file "config-O-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)) = 3.2606704475838324 2^p V(r_1,...,r_N) = 3.2606704475838315 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 1.20967159e-01 -1.07915007e+00 -9.53304869e-01 | 1.20967159e-01 -1.07915007e+00 -9.53304869e-01 1 3.11324705e-02 1.37658287e+00 -9.64231218e-01 | 3.11324705e-02 1.37658287e+00 -9.64231218e-01 2 -7.44635565e-01 -6.69432839e-01 8.03279575e-01 | -7.44635565e-01 -6.69432839e-01 8.03279575e-01 3 5.92535936e-01 3.72000036e-01 1.11425651e+00 | 5.92535936e-01 3.72000036e-01 1.11425651e+00 4 1.20967159e-01 -1.07915007e+00 -9.53304869e-01 | 1.20967159e-01 -1.07915007e+00 -9.53304869e-01 5 3.11324705e-02 1.37658287e+00 -9.64231218e-01 | 3.11324705e-02 1.37658287e+00 -9.64231218e-01 6 -7.44635565e-01 -6.69432839e-01 8.03279575e-01 | -7.44635565e-01 -6.69432839e-01 8.03279575e-01 7 5.92535936e-01 3.72000036e-01 1.11425651e+00 | 5.92535936e-01 3.72000036e-01 1.11425651e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FTT (Configuration in file "config-O-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)) = 16.88098568926194 2^p V(r_1,...,r_N) = 16.88098568926197 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 -9.00463742e-01 1.83269028e+00 7.35385506e-01 | -9.00463742e-01 1.83269028e+00 7.35385506e-01 1 1.49415843e+00 -4.59086770e+00 -2.97568693e+00 | 1.49415843e+00 -4.59086770e+00 -2.97568693e+00 2 3.12553994e+00 8.01279304e-01 2.25385239e+00 | 3.12553994e+00 8.01279304e-01 2.25385239e+00 3 -3.71923463e+00 1.95689811e+00 -1.35509683e-02 | -3.71923463e+00 1.95689811e+00 -1.35509683e-02 4 -9.00463742e-01 1.83269028e+00 7.35385506e-01 | -9.00463742e-01 1.83269028e+00 7.35385506e-01 5 1.49415843e+00 -4.59086770e+00 -2.97568693e+00 | 1.49415843e+00 -4.59086770e+00 -2.97568693e+00 6 3.12553994e+00 8.01279304e-01 2.25385239e+00 | 3.12553994e+00 8.01279304e-01 2.25385239e+00 7 -3.71923463e+00 1.95689811e+00 -1.35509683e-02 | -3.71923463e+00 1.95689811e+00 -1.35509683e-02 8 -9.00463742e-01 1.83269028e+00 7.35385506e-01 | -9.00463742e-01 1.83269028e+00 7.35385506e-01 9 1.49415843e+00 -4.59086770e+00 -2.97568693e+00 | 1.49415843e+00 -4.59086770e+00 -2.97568693e+00 10 3.12553994e+00 8.01279304e-01 2.25385239e+00 | 3.12553994e+00 8.01279304e-01 2.25385239e+00 11 -3.71923463e+00 1.95689811e+00 -1.35509683e-02 | -3.71923463e+00 1.95689811e+00 -1.35509683e-02 12 -9.00463742e-01 1.83269028e+00 7.35385506e-01 | -9.00463742e-01 1.83269028e+00 7.35385506e-01 13 1.49415843e+00 -4.59086770e+00 -2.97568693e+00 | 1.49415843e+00 -4.59086770e+00 -2.97568693e+00 14 3.12553994e+00 8.01279304e-01 2.25385239e+00 | 3.12553994e+00 8.01279304e-01 2.25385239e+00 15 -3.71923463e+00 1.95689811e+00 -1.35509683e-02 | -3.71923463e+00 1.95689811e+00 -1.35509683e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FTF (Configuration in file "config-O-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)) = 6.471025433759272 2^p V(r_1,...,r_N) = 6.471025433759293 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.51063469e+00 4.20198090e+00 -9.51541351e+00 | -6.51063469e+00 4.20198090e+00 -9.51541351e+00 1 5.30606049e+00 -1.31346821e+00 -4.45618107e+00 | 5.30606049e+00 -1.31346821e+00 -4.45618107e+00 2 1.07454442e+01 3.16747227e+00 5.55076954e+00 | 1.07454442e+01 3.16747227e+00 5.55076954e+00 3 -9.54087001e+00 -6.05598496e+00 8.42082505e+00 | -9.54087001e+00 -6.05598496e+00 8.42082505e+00 4 -6.51063469e+00 4.20198090e+00 -9.51541351e+00 | -6.51063469e+00 4.20198090e+00 -9.51541351e+00 5 5.30606049e+00 -1.31346821e+00 -4.45618107e+00 | 5.30606049e+00 -1.31346821e+00 -4.45618107e+00 6 1.07454442e+01 3.16747227e+00 5.55076954e+00 | 1.07454442e+01 3.16747227e+00 5.55076954e+00 7 -9.54087001e+00 -6.05598496e+00 8.42082505e+00 | -9.54087001e+00 -6.05598496e+00 8.42082505e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FFT (Configuration in file "config-O-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)) = 2.972331561931256 2^p V(r_1,...,r_N) = 2.9723315619312514 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 5.47507842e-01 -2.32293414e+00 1.26452595e+00 | 5.47507842e-01 -2.32293414e+00 1.26452595e+00 1 9.18103702e-01 2.21238935e+00 4.14908475e-01 | 9.18103702e-01 2.21238935e+00 4.14908475e-01 2 -4.57710929e-01 -2.47883434e+00 -1.13943603e+00 | -4.57710929e-01 -2.47883434e+00 -1.13943603e+00 3 -1.00790062e+00 2.58937913e+00 -5.39998400e-01 | -1.00790062e+00 2.58937913e+00 -5.39998400e-01 4 5.47507842e-01 -2.32293414e+00 1.26452595e+00 | 5.47507842e-01 -2.32293414e+00 1.26452595e+00 5 9.18103702e-01 2.21238935e+00 4.14908475e-01 | 9.18103702e-01 2.21238935e+00 4.14908475e-01 6 -4.57710929e-01 -2.47883434e+00 -1.13943603e+00 | -4.57710929e-01 -2.47883434e+00 -1.13943603e+00 7 -1.00790062e+00 2.58937913e+00 -5.39998400e-01 | -1.00790062e+00 2.58937913e+00 -5.39998400e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = TTT (Configuration in file "config-V-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)) = 53.38037008241118 2^p V(r_1,...,r_N) = 53.38037008241423 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 -3.68907372e+00 -3.93244594e+00 1.04489964e+01 | -3.68907372e+00 -3.93244594e+00 1.04489964e+01 1 3.44870722e+00 6.66672304e+00 -1.03741894e+01 | 3.44870722e+00 6.66672304e+00 -1.03741894e+01 2 8.31492263e+00 -1.46760579e+01 6.74296550e+00 | 8.31492263e+00 -1.46760579e+01 6.74296550e+00 3 -8.07455613e+00 1.19417808e+01 -6.81777254e+00 | -8.07455613e+00 1.19417808e+01 -6.81777254e+00 4 -3.68907372e+00 -3.93244594e+00 1.04489964e+01 | -3.68907372e+00 -3.93244594e+00 1.04489964e+01 5 3.44870722e+00 6.66672304e+00 -1.03741894e+01 | 3.44870722e+00 6.66672304e+00 -1.03741894e+01 6 8.31492263e+00 -1.46760579e+01 6.74296550e+00 | 8.31492263e+00 -1.46760579e+01 6.74296550e+00 7 -8.07455613e+00 1.19417808e+01 -6.81777254e+00 | -8.07455613e+00 1.19417808e+01 -6.81777254e+00 8 -3.68907372e+00 -3.93244594e+00 1.04489964e+01 | -3.68907372e+00 -3.93244594e+00 1.04489964e+01 9 3.44870722e+00 6.66672304e+00 -1.03741894e+01 | 3.44870722e+00 6.66672304e+00 -1.03741894e+01 10 8.31492263e+00 -1.46760579e+01 6.74296550e+00 | 8.31492263e+00 -1.46760579e+01 6.74296550e+00 11 -8.07455613e+00 1.19417808e+01 -6.81777254e+00 | -8.07455613e+00 1.19417808e+01 -6.81777254e+00 12 -3.68907372e+00 -3.93244594e+00 1.04489964e+01 | -3.68907372e+00 -3.93244594e+00 1.04489964e+01 13 3.44870722e+00 6.66672304e+00 -1.03741894e+01 | 3.44870722e+00 6.66672304e+00 -1.03741894e+01 14 8.31492263e+00 -1.46760579e+01 6.74296550e+00 | 8.31492263e+00 -1.46760579e+01 6.74296550e+00 15 -8.07455613e+00 1.19417808e+01 -6.81777254e+00 | -8.07455613e+00 1.19417808e+01 -6.81777254e+00 16 -3.68907372e+00 -3.93244594e+00 1.04489964e+01 | -3.68907372e+00 -3.93244594e+00 1.04489964e+01 17 3.44870722e+00 6.66672304e+00 -1.03741894e+01 | 3.44870722e+00 6.66672304e+00 -1.03741894e+01 18 8.31492263e+00 -1.46760579e+01 6.74296550e+00 | 8.31492263e+00 -1.46760579e+01 6.74296550e+00 19 -8.07455613e+00 1.19417808e+01 -6.81777254e+00 | -8.07455613e+00 1.19417808e+01 -6.81777254e+00 20 -3.68907372e+00 -3.93244594e+00 1.04489964e+01 | -3.68907372e+00 -3.93244594e+00 1.04489964e+01 21 3.44870722e+00 6.66672304e+00 -1.03741894e+01 | 3.44870722e+00 6.66672304e+00 -1.03741894e+01 22 8.31492263e+00 -1.46760579e+01 6.74296550e+00 | 8.31492263e+00 -1.46760579e+01 6.74296550e+00 23 -8.07455613e+00 1.19417808e+01 -6.81777254e+00 | -8.07455613e+00 1.19417808e+01 -6.81777254e+00 24 -3.68907372e+00 -3.93244594e+00 1.04489964e+01 | -3.68907372e+00 -3.93244594e+00 1.04489964e+01 25 3.44870722e+00 6.66672304e+00 -1.03741894e+01 | 3.44870722e+00 6.66672304e+00 -1.03741894e+01 26 8.31492263e+00 -1.46760579e+01 6.74296550e+00 | 8.31492263e+00 -1.46760579e+01 6.74296550e+00 27 -8.07455613e+00 1.19417808e+01 -6.81777254e+00 | -8.07455613e+00 1.19417808e+01 -6.81777254e+00 28 -3.68907372e+00 -3.93244594e+00 1.04489964e+01 | -3.68907372e+00 -3.93244594e+00 1.04489964e+01 29 3.44870722e+00 6.66672304e+00 -1.03741894e+01 | 3.44870722e+00 6.66672304e+00 -1.03741894e+01 30 8.31492263e+00 -1.46760579e+01 6.74296550e+00 | 8.31492263e+00 -1.46760579e+01 6.74296550e+00 31 -8.07455613e+00 1.19417808e+01 -6.81777254e+00 | -8.07455613e+00 1.19417808e+01 -6.81777254e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = TTF (Configuration in file "config-V-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)) = 100.69812120941981 2^p V(r_1,...,r_N) = 100.69812120941955 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 -1.48135405e+01 2.11270222e+01 -5.37557905e+01 | -1.48135405e+01 2.11270222e+01 -5.37557905e+01 1 -7.19386657e+00 -1.39517346e+01 -3.41987400e+01 | -7.19386657e+00 -1.39517346e+01 -3.41987400e+01 2 2.05186874e+01 1.64796050e+01 4.41203484e+01 | 2.05186874e+01 1.64796050e+01 4.41203484e+01 3 1.48871964e+00 -2.36548925e+01 4.38341821e+01 | 1.48871964e+00 -2.36548925e+01 4.38341821e+01 4 -1.48135405e+01 2.11270222e+01 -5.37557905e+01 | -1.48135405e+01 2.11270222e+01 -5.37557905e+01 5 -7.19386657e+00 -1.39517346e+01 -3.41987400e+01 | -7.19386657e+00 -1.39517346e+01 -3.41987400e+01 6 2.05186874e+01 1.64796050e+01 4.41203484e+01 | 2.05186874e+01 1.64796050e+01 4.41203484e+01 7 1.48871964e+00 -2.36548925e+01 4.38341821e+01 | 1.48871964e+00 -2.36548925e+01 4.38341821e+01 8 -1.48135405e+01 2.11270222e+01 -5.37557905e+01 | -1.48135405e+01 2.11270222e+01 -5.37557905e+01 9 -7.19386657e+00 -1.39517346e+01 -3.41987400e+01 | -7.19386657e+00 -1.39517346e+01 -3.41987400e+01 10 2.05186874e+01 1.64796050e+01 4.41203484e+01 | 2.05186874e+01 1.64796050e+01 4.41203484e+01 11 1.48871964e+00 -2.36548925e+01 4.38341821e+01 | 1.48871964e+00 -2.36548925e+01 4.38341821e+01 12 -1.48135405e+01 2.11270222e+01 -5.37557905e+01 | -1.48135405e+01 2.11270222e+01 -5.37557905e+01 13 -7.19386657e+00 -1.39517346e+01 -3.41987400e+01 | -7.19386657e+00 -1.39517346e+01 -3.41987400e+01 14 2.05186874e+01 1.64796050e+01 4.41203484e+01 | 2.05186874e+01 1.64796050e+01 4.41203484e+01 15 1.48871964e+00 -2.36548925e+01 4.38341821e+01 | 1.48871964e+00 -2.36548925e+01 4.38341821e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = TFT (Configuration in file "config-V-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)) = 72.5088171580073 2^p V(r_1,...,r_N) = 72.50881715800759 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 -1.71435263e+01 -3.61497634e+01 8.03926332e+00 | -1.71435263e+01 -3.61497634e+01 8.03926332e+00 1 1.02462203e+01 3.44194941e+01 1.47537457e+01 | 1.02462203e+01 3.44194941e+01 1.47537457e+01 2 5.81213338e+00 -2.64092126e+01 -4.36007169e+00 | 5.81213338e+00 -2.64092126e+01 -4.36007169e+00 3 1.08517259e+00 2.81394819e+01 -1.84329373e+01 | 1.08517259e+00 2.81394819e+01 -1.84329373e+01 4 -1.71435263e+01 -3.61497634e+01 8.03926332e+00 | -1.71435263e+01 -3.61497634e+01 8.03926332e+00 5 1.02462203e+01 3.44194941e+01 1.47537457e+01 | 1.02462203e+01 3.44194941e+01 1.47537457e+01 6 5.81213338e+00 -2.64092126e+01 -4.36007169e+00 | 5.81213338e+00 -2.64092126e+01 -4.36007169e+00 7 1.08517259e+00 2.81394819e+01 -1.84329373e+01 | 1.08517259e+00 2.81394819e+01 -1.84329373e+01 8 -1.71435263e+01 -3.61497634e+01 8.03926332e+00 | -1.71435263e+01 -3.61497634e+01 8.03926332e+00 9 1.02462203e+01 3.44194941e+01 1.47537457e+01 | 1.02462203e+01 3.44194941e+01 1.47537457e+01 10 5.81213338e+00 -2.64092126e+01 -4.36007169e+00 | 5.81213338e+00 -2.64092126e+01 -4.36007169e+00 11 1.08517259e+00 2.81394819e+01 -1.84329373e+01 | 1.08517259e+00 2.81394819e+01 -1.84329373e+01 12 -1.71435263e+01 -3.61497634e+01 8.03926332e+00 | -1.71435263e+01 -3.61497634e+01 8.03926332e+00 13 1.02462203e+01 3.44194941e+01 1.47537457e+01 | 1.02462203e+01 3.44194941e+01 1.47537457e+01 14 5.81213338e+00 -2.64092126e+01 -4.36007169e+00 | 5.81213338e+00 -2.64092126e+01 -4.36007169e+00 15 1.08517259e+00 2.81394819e+01 -1.84329373e+01 | 1.08517259e+00 2.81394819e+01 -1.84329373e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = TFF (Configuration in file "config-V-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)) = 35.075640398654926 2^p V(r_1,...,r_N) = 35.07564039865496 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 -1.27480371e+01 -2.55572593e+01 -2.03740025e+01 | -1.27480371e+01 -2.55572593e+01 -2.03740025e+01 1 1.54172810e+01 3.33210860e+01 -2.80396031e+01 | 1.54172810e+01 3.33210860e+01 -2.80396031e+01 2 8.45887972e+00 -2.77298884e+01 2.81123774e+01 | 8.45887972e+00 -2.77298884e+01 2.81123774e+01 3 -1.11281236e+01 1.99660617e+01 2.03012282e+01 | -1.11281236e+01 1.99660617e+01 2.03012282e+01 4 -1.27480371e+01 -2.55572593e+01 -2.03740025e+01 | -1.27480371e+01 -2.55572593e+01 -2.03740025e+01 5 1.54172810e+01 3.33210860e+01 -2.80396031e+01 | 1.54172810e+01 3.33210860e+01 -2.80396031e+01 6 8.45887972e+00 -2.77298884e+01 2.81123774e+01 | 8.45887972e+00 -2.77298884e+01 2.81123774e+01 7 -1.11281236e+01 1.99660617e+01 2.03012282e+01 | -1.11281236e+01 1.99660617e+01 2.03012282e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = FTT (Configuration in file "config-V-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)) = 16.966434356254435 2^p V(r_1,...,r_N) = 16.9664343562547 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 -1.68391643e+01 -8.38805907e+00 -6.74037457e+00 | -1.68391643e+01 -8.38805907e+00 -6.74037457e+00 1 1.81282276e+01 3.21324891e+00 -7.98422201e+00 | 1.81282276e+01 3.21324891e+00 -7.98422201e+00 2 2.17958997e+01 -8.14845084e+00 5.94242406e+00 | 2.17958997e+01 -8.14845084e+00 5.94242406e+00 3 -2.30849630e+01 1.33232610e+01 8.78217252e+00 | -2.30849630e+01 1.33232610e+01 8.78217252e+00 4 -1.68391643e+01 -8.38805907e+00 -6.74037457e+00 | -1.68391643e+01 -8.38805907e+00 -6.74037457e+00 5 1.81282276e+01 3.21324891e+00 -7.98422201e+00 | 1.81282276e+01 3.21324891e+00 -7.98422201e+00 6 2.17958997e+01 -8.14845084e+00 5.94242406e+00 | 2.17958997e+01 -8.14845084e+00 5.94242406e+00 7 -2.30849630e+01 1.33232610e+01 8.78217252e+00 | -2.30849630e+01 1.33232610e+01 8.78217252e+00 8 -1.68391643e+01 -8.38805907e+00 -6.74037457e+00 | -1.68391643e+01 -8.38805907e+00 -6.74037457e+00 9 1.81282276e+01 3.21324891e+00 -7.98422201e+00 | 1.81282276e+01 3.21324891e+00 -7.98422201e+00 10 2.17958997e+01 -8.14845084e+00 5.94242406e+00 | 2.17958997e+01 -8.14845084e+00 5.94242406e+00 11 -2.30849630e+01 1.33232610e+01 8.78217252e+00 | -2.30849630e+01 1.33232610e+01 8.78217252e+00 12 -1.68391643e+01 -8.38805907e+00 -6.74037457e+00 | -1.68391643e+01 -8.38805907e+00 -6.74037457e+00 13 1.81282276e+01 3.21324891e+00 -7.98422201e+00 | 1.81282276e+01 3.21324891e+00 -7.98422201e+00 14 2.17958997e+01 -8.14845084e+00 5.94242406e+00 | 2.17958997e+01 -8.14845084e+00 5.94242406e+00 15 -2.30849630e+01 1.33232610e+01 8.78217252e+00 | -2.30849630e+01 1.33232610e+01 8.78217252e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = FTF (Configuration in file "config-V-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)) = 20.18833674741357 2^p V(r_1,...,r_N) = 20.188336747413558 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 -2.50762330e+01 1.11467943e+01 -1.74930727e+01 | -2.50762330e+01 1.11467943e+01 -1.74930727e+01 1 2.25949446e+01 -7.07979286e+00 -2.04954009e+01 | 2.25949446e+01 -7.07979286e+00 -2.04954009e+01 2 1.83433092e+01 -2.29163719e+00 1.95729460e+01 | 1.83433092e+01 -2.29163719e+00 1.95729460e+01 3 -1.58620208e+01 -1.77536421e+00 1.84155276e+01 | -1.58620208e+01 -1.77536421e+00 1.84155276e+01 4 -2.50762330e+01 1.11467943e+01 -1.74930727e+01 | -2.50762330e+01 1.11467943e+01 -1.74930727e+01 5 2.25949446e+01 -7.07979286e+00 -2.04954009e+01 | 2.25949446e+01 -7.07979286e+00 -2.04954009e+01 6 1.83433092e+01 -2.29163719e+00 1.95729460e+01 | 1.83433092e+01 -2.29163719e+00 1.95729460e+01 7 -1.58620208e+01 -1.77536421e+00 1.84155276e+01 | -1.58620208e+01 -1.77536421e+00 1.84155276e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = FFT (Configuration in file "config-V-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)) = 5.461991384931368 2^p V(r_1,...,r_N) = 5.4619913849313955 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 -1.52905696e+01 -1.72138097e+01 7.34547218e+00 | -1.52905696e+01 -1.72138097e+01 7.34547218e+00 1 1.39352805e+01 1.51200005e+01 5.90480171e+00 | 1.39352805e+01 1.51200005e+01 5.90480171e+00 2 1.16099480e+01 -1.40103357e+01 -7.95016418e+00 | 1.16099480e+01 -1.40103357e+01 -7.95016418e+00 3 -1.02546590e+01 1.61041449e+01 -5.30010971e+00 | -1.02546590e+01 1.61041449e+01 -5.30010971e+00 4 -1.52905696e+01 -1.72138097e+01 7.34547218e+00 | -1.52905696e+01 -1.72138097e+01 7.34547218e+00 5 1.39352805e+01 1.51200005e+01 5.90480171e+00 | 1.39352805e+01 1.51200005e+01 5.90480171e+00 6 1.16099480e+01 -1.40103357e+01 -7.95016418e+00 | 1.16099480e+01 -1.40103357e+01 -7.95016418e+00 7 -1.02546590e+01 1.61041449e+01 -5.30010971e+00 | -1.02546590e+01 1.61041449e+01 -5.30010971e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C H O V, PBC = TTT (Configuration in file "config-CHOV-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)) = -110.70719817454359 2^p V(r_1,...,r_N) = -110.70719817454052 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 -3.74924100e+00 2.56411646e+00 7.23009751e-01 | -3.74924100e+00 2.56411646e+00 7.23009751e-01 1 4.40521765e+00 -2.37286662e+00 -7.30621929e-01 | 4.40521765e+00 -2.37286662e+00 -7.30621929e-01 2 -5.38060448e+00 -6.01641659e+00 -6.29361309e+00 | -5.38060448e+00 -6.01641659e+00 -6.29361309e+00 3 4.72462783e+00 5.82516675e+00 6.30122527e+00 | 4.72462783e+00 5.82516675e+00 6.30122527e+00 4 -3.74924100e+00 2.56411646e+00 7.23009751e-01 | -3.74924100e+00 2.56411646e+00 7.23009751e-01 5 4.40521765e+00 -2.37286662e+00 -7.30621929e-01 | 4.40521765e+00 -2.37286662e+00 -7.30621929e-01 6 -5.38060448e+00 -6.01641659e+00 -6.29361309e+00 | -5.38060448e+00 -6.01641659e+00 -6.29361309e+00 7 4.72462783e+00 5.82516675e+00 6.30122527e+00 | 4.72462783e+00 5.82516675e+00 6.30122527e+00 8 -3.74924100e+00 2.56411646e+00 7.23009751e-01 | -3.74924100e+00 2.56411646e+00 7.23009751e-01 9 4.40521765e+00 -2.37286662e+00 -7.30621929e-01 | 4.40521765e+00 -2.37286662e+00 -7.30621929e-01 10 -5.38060448e+00 -6.01641659e+00 -6.29361309e+00 | -5.38060448e+00 -6.01641659e+00 -6.29361309e+00 11 4.72462783e+00 5.82516675e+00 6.30122527e+00 | 4.72462783e+00 5.82516675e+00 6.30122527e+00 12 -3.74924100e+00 2.56411646e+00 7.23009751e-01 | -3.74924100e+00 2.56411646e+00 7.23009751e-01 13 4.40521765e+00 -2.37286662e+00 -7.30621929e-01 | 4.40521765e+00 -2.37286662e+00 -7.30621929e-01 14 -5.38060448e+00 -6.01641659e+00 -6.29361309e+00 | -5.38060448e+00 -6.01641659e+00 -6.29361309e+00 15 4.72462783e+00 5.82516675e+00 6.30122527e+00 | 4.72462783e+00 5.82516675e+00 6.30122527e+00 16 -3.74924100e+00 2.56411646e+00 7.23009751e-01 | -3.74924100e+00 2.56411646e+00 7.23009751e-01 17 4.40521765e+00 -2.37286662e+00 -7.30621929e-01 | 4.40521765e+00 -2.37286662e+00 -7.30621929e-01 18 -5.38060448e+00 -6.01641659e+00 -6.29361309e+00 | -5.38060448e+00 -6.01641659e+00 -6.29361309e+00 19 4.72462783e+00 5.82516675e+00 6.30122527e+00 | 4.72462783e+00 5.82516675e+00 6.30122527e+00 20 -3.74924100e+00 2.56411646e+00 7.23009751e-01 | -3.74924100e+00 2.56411646e+00 7.23009751e-01 21 4.40521765e+00 -2.37286662e+00 -7.30621929e-01 | 4.40521765e+00 -2.37286662e+00 -7.30621929e-01 22 -5.38060448e+00 -6.01641659e+00 -6.29361309e+00 | -5.38060448e+00 -6.01641659e+00 -6.29361309e+00 23 4.72462783e+00 5.82516675e+00 6.30122527e+00 | 4.72462783e+00 5.82516675e+00 6.30122527e+00 24 -3.74924100e+00 2.56411646e+00 7.23009751e-01 | -3.74924100e+00 2.56411646e+00 7.23009751e-01 25 4.40521765e+00 -2.37286662e+00 -7.30621929e-01 | 4.40521765e+00 -2.37286662e+00 -7.30621929e-01 26 -5.38060448e+00 -6.01641659e+00 -6.29361309e+00 | -5.38060448e+00 -6.01641659e+00 -6.29361309e+00 27 4.72462783e+00 5.82516675e+00 6.30122527e+00 | 4.72462783e+00 5.82516675e+00 6.30122527e+00 28 -3.74924100e+00 2.56411646e+00 7.23009751e-01 | -3.74924100e+00 2.56411646e+00 7.23009751e-01 29 4.40521765e+00 -2.37286662e+00 -7.30621929e-01 | 4.40521765e+00 -2.37286662e+00 -7.30621929e-01 30 -5.38060448e+00 -6.01641659e+00 -6.29361309e+00 | -5.38060448e+00 -6.01641659e+00 -6.29361309e+00 31 4.72462783e+00 5.82516675e+00 6.30122527e+00 | 4.72462783e+00 5.82516675e+00 6.30122527e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C H O V, PBC = TTF (Configuration in file "config-CHOV-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)) = -49.03743575228594 2^p V(r_1,...,r_N) = -49.0374357522855 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 9.65063170e-01 9.22637466e-01 -3.72132940e+00 | 9.65063170e-01 9.22637466e-01 -3.72132940e+00 1 -4.48571761e+00 1.03769289e-01 1.52863694e+00 | -4.48571761e+00 1.03769289e-01 1.52863694e+00 2 6.82712673e+00 3.06590731e+00 -7.79928721e-01 | 6.82712673e+00 3.06590731e+00 -7.79928721e-01 3 -3.30647229e+00 -4.09231406e+00 2.97262118e+00 | -3.30647229e+00 -4.09231406e+00 2.97262118e+00 4 9.65063170e-01 9.22637466e-01 -3.72132940e+00 | 9.65063170e-01 9.22637466e-01 -3.72132940e+00 5 -4.48571761e+00 1.03769289e-01 1.52863694e+00 | -4.48571761e+00 1.03769289e-01 1.52863694e+00 6 6.82712673e+00 3.06590731e+00 -7.79928721e-01 | 6.82712673e+00 3.06590731e+00 -7.79928721e-01 7 -3.30647229e+00 -4.09231406e+00 2.97262118e+00 | -3.30647229e+00 -4.09231406e+00 2.97262118e+00 8 9.65063170e-01 9.22637466e-01 -3.72132940e+00 | 9.65063170e-01 9.22637466e-01 -3.72132940e+00 9 -4.48571761e+00 1.03769289e-01 1.52863694e+00 | -4.48571761e+00 1.03769289e-01 1.52863694e+00 10 6.82712673e+00 3.06590731e+00 -7.79928721e-01 | 6.82712673e+00 3.06590731e+00 -7.79928721e-01 11 -3.30647229e+00 -4.09231406e+00 2.97262118e+00 | -3.30647229e+00 -4.09231406e+00 2.97262118e+00 12 9.65063170e-01 9.22637466e-01 -3.72132940e+00 | 9.65063170e-01 9.22637466e-01 -3.72132940e+00 13 -4.48571761e+00 1.03769289e-01 1.52863694e+00 | -4.48571761e+00 1.03769289e-01 1.52863694e+00 14 6.82712673e+00 3.06590731e+00 -7.79928721e-01 | 6.82712673e+00 3.06590731e+00 -7.79928721e-01 15 -3.30647229e+00 -4.09231406e+00 2.97262118e+00 | -3.30647229e+00 -4.09231406e+00 2.97262118e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C H O V, PBC = TFT (Configuration in file "config-CHOV-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)) = -55.37521918036331 2^p V(r_1,...,r_N) = -55.283590337414935 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.40273392e-01 -1.60102978e+00 2.04189663e+00 | 5.41076595e-01 -1.61708224e+00 1.97280520e+00 ERR 1 -1.91164059e+00 3.79552802e+00 -2.56752256e+00 | -1.91328422e+00 3.77499518e+00 -2.55200620e+00 ERR 2 -8.57418436e-01 2.08166695e+00 -6.88613400e-01 | -7.57292594e-01 2.17712102e+00 -6.37734012e-01 ERR 3 2.12878563e+00 -4.27616519e+00 1.21423933e+00 | 2.12950022e+00 -4.33503397e+00 1.21693501e+00 ERR 4 6.40273392e-01 -1.60102978e+00 2.04189663e+00 | 5.41076595e-01 -1.61708224e+00 1.97280520e+00 ERR 5 -1.91164059e+00 3.79552802e+00 -2.56752256e+00 | -1.91328422e+00 3.77499518e+00 -2.55200620e+00 ERR 6 -8.57418436e-01 2.08166695e+00 -6.88613400e-01 | -7.57292594e-01 2.17712102e+00 -6.37734012e-01 ERR 7 2.12878563e+00 -4.27616519e+00 1.21423933e+00 | 2.12950022e+00 -4.33503397e+00 1.21693501e+00 ERR 8 6.40273392e-01 -1.60102978e+00 2.04189663e+00 | 5.41076595e-01 -1.61708224e+00 1.97280520e+00 ERR 9 -1.91164059e+00 3.79552802e+00 -2.56752256e+00 | -1.91328422e+00 3.77499518e+00 -2.55200620e+00 ERR 10 -8.57418436e-01 2.08166695e+00 -6.88613400e-01 | -7.57292594e-01 2.17712102e+00 -6.37734012e-01 ERR 11 2.12878563e+00 -4.27616519e+00 1.21423933e+00 | 2.12950022e+00 -4.33503397e+00 1.21693501e+00 ERR 12 6.40273392e-01 -1.60102978e+00 2.04189663e+00 | 5.41076595e-01 -1.61708224e+00 1.97280520e+00 ERR 13 -1.91164059e+00 3.79552802e+00 -2.56752256e+00 | -1.91328422e+00 3.77499518e+00 -2.55200620e+00 ERR 14 -8.57418436e-01 2.08166695e+00 -6.88613400e-01 | -7.57292594e-01 2.17712102e+00 -6.37734012e-01 ERR 15 2.12878563e+00 -4.27616519e+00 1.21423933e+00 | 2.12950022e+00 -4.33503397e+00 1.21693501e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C H O V, PBC = TFF (Configuration in file "config-CHOV-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)) = -24.272738530073383 2^p V(r_1,...,r_N) = -24.256250992586953 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.23939944e+00 2.16046671e+00 -1.73186008e+00 | 6.23787243e+00 2.16267285e+00 -1.73208265e+00 ERR 1 -4.89018747e-01 -1.07860254e+00 1.37674025e+00 | -4.52737424e-01 -1.07967875e+00 1.34067182e+00 ERR 2 -6.71996786e+00 3.55894988e-01 2.66534406e+00 | -6.72082049e+00 3.62277053e-01 2.66057269e+00 ERR 3 9.69587169e-01 -1.43775916e+00 -2.31022423e+00 | 9.35685479e-01 -1.44527116e+00 -2.26916186e+00 ERR 4 6.23939944e+00 2.16046671e+00 -1.73186008e+00 | 6.23787243e+00 2.16267285e+00 -1.73208265e+00 ERR 5 -4.89018747e-01 -1.07860254e+00 1.37674025e+00 | -4.52737424e-01 -1.07967875e+00 1.34067182e+00 ERR 6 -6.71996786e+00 3.55894988e-01 2.66534406e+00 | -6.72082049e+00 3.62277053e-01 2.66057269e+00 ERR 7 9.69587169e-01 -1.43775916e+00 -2.31022423e+00 | 9.35685479e-01 -1.44527116e+00 -2.26916186e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C H O V, PBC = FTT (Configuration in file "config-CHOV-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)) = -49.275321714004214 2^p V(r_1,...,r_N) = -49.259969385930894 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.44579445e+00 -7.06510855e-01 -4.15596249e+00 | -6.46197120e+00 -6.74572994e-01 -4.15409110e+00 ERR 1 7.01807951e-01 1.62885236e-01 -2.95746900e+00 | 7.13283842e-01 1.23883935e-01 -2.95672040e+00 ERR 2 2.94033594e+00 1.24787199e+00 2.31596467e+00 | 2.93635764e+00 1.25579532e+00 2.30958905e+00 ERR 3 2.80365055e+00 -7.04246375e-01 4.79746682e+00 | 2.81232972e+00 -7.05106260e-01 4.80122245e+00 ERR 4 -6.44579445e+00 -7.06510855e-01 -4.15596249e+00 | -6.46197120e+00 -6.74572994e-01 -4.15409110e+00 ERR 5 7.01807951e-01 1.62885236e-01 -2.95746900e+00 | 7.13283842e-01 1.23883935e-01 -2.95672040e+00 ERR 6 2.94033594e+00 1.24787199e+00 2.31596467e+00 | 2.93635764e+00 1.25579532e+00 2.30958905e+00 ERR 7 2.80365055e+00 -7.04246375e-01 4.79746682e+00 | 2.81232972e+00 -7.05106260e-01 4.80122245e+00 ERR 8 -6.44579445e+00 -7.06510855e-01 -4.15596249e+00 | -6.46197120e+00 -6.74572994e-01 -4.15409110e+00 ERR 9 7.01807951e-01 1.62885236e-01 -2.95746900e+00 | 7.13283842e-01 1.23883935e-01 -2.95672040e+00 ERR 10 2.94033594e+00 1.24787199e+00 2.31596467e+00 | 2.93635764e+00 1.25579532e+00 2.30958905e+00 ERR 11 2.80365055e+00 -7.04246375e-01 4.79746682e+00 | 2.81232972e+00 -7.05106260e-01 4.80122245e+00 ERR 12 -6.44579445e+00 -7.06510855e-01 -4.15596249e+00 | -6.46197120e+00 -6.74572994e-01 -4.15409110e+00 ERR 13 7.01807951e-01 1.62885236e-01 -2.95746900e+00 | 7.13283842e-01 1.23883935e-01 -2.95672040e+00 ERR 14 2.94033594e+00 1.24787199e+00 2.31596467e+00 | 2.93635764e+00 1.25579532e+00 2.30958905e+00 ERR 15 2.80365055e+00 -7.04246375e-01 4.79746682e+00 | 2.81232972e+00 -7.05106260e-01 4.80122245e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C H O V, PBC = FTF (Configuration in file "config-CHOV-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)) = -24.138677578305618 2^p V(r_1,...,r_N) = -24.138677578305654 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 -1.15302843e+01 -2.17846454e+00 -5.16520518e+00 | -1.15302843e+01 -2.17846454e+00 -5.16520518e+00 1 2.27225647e+00 1.49022314e+00 1.67667940e+00 | 2.27225647e+00 1.49022314e+00 1.67667940e+00 2 1.00979593e+01 -1.88002531e+00 4.75911877e+00 | 1.00979593e+01 -1.88002531e+00 4.75911877e+00 3 -8.39931406e-01 2.56826671e+00 -1.27059299e+00 | -8.39931406e-01 2.56826671e+00 -1.27059299e+00 4 -1.15302843e+01 -2.17846454e+00 -5.16520518e+00 | -1.15302843e+01 -2.17846454e+00 -5.16520518e+00 5 2.27225647e+00 1.49022314e+00 1.67667940e+00 | 2.27225647e+00 1.49022314e+00 1.67667940e+00 6 1.00979593e+01 -1.88002531e+00 4.75911877e+00 | 1.00979593e+01 -1.88002531e+00 4.75911877e+00 7 -8.39931406e-01 2.56826671e+00 -1.27059299e+00 | -8.39931406e-01 2.56826671e+00 -1.27059299e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C H O V, PBC = FFT (Configuration in file "config-CHOV-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)) = -21.605423546484186 2^p V(r_1,...,r_N) = -21.605423546484225 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 -1.68509379e+00 -1.30920201e+00 6.55848550e+00 | -1.68509379e+00 -1.30920201e+00 6.55848550e+00 1 -4.68117227e-01 -2.57328452e+00 1.23788639e+00 | -4.68117227e-01 -2.57328452e+00 1.23788639e+00 2 5.15910477e+00 -1.59989480e-01 -3.16548033e+00 | 5.15910477e+00 -1.59989480e-01 -3.16548033e+00 3 -3.00589374e+00 4.04247601e+00 -4.63089155e+00 | -3.00589374e+00 4.04247601e+00 -4.63089155e+00 4 -1.68509379e+00 -1.30920201e+00 6.55848550e+00 | -1.68509379e+00 -1.30920201e+00 6.55848550e+00 5 -4.68117227e-01 -2.57328452e+00 1.23788639e+00 | -4.68117227e-01 -2.57328452e+00 1.23788639e+00 6 5.15910477e+00 -1.59989480e-01 -3.16548033e+00 | 5.15910477e+00 -1.59989480e-01 -3.16548033e+00 7 -3.00589374e+00 4.04247601e+00 -4.63089155e+00 | -3.00589374e+00 4.04247601e+00 -4.63089155e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: F Comment: Periodic boundary conditions were NOT supported correctly for at least one configuration that the model was able to This is an error in the implementation of the model.