!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 Supported species : O Si random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ 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)) = 1573.808198214158 2^p V(r_1,...,r_N) = 1573.8081982141562 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 5.45756869e+01 -6.48817064e+01 -1.30385774e+01 | 5.45756869e+01 -6.48817064e+01 -1.30385774e+01 1 -7.18224203e+01 -1.79619582e+01 6.46202855e+01 | -7.18224203e+01 -1.79619582e+01 6.46202855e+01 2 -5.17894509e+01 8.34316088e+01 -4.87950953e+01 | -5.17894509e+01 8.34316088e+01 -4.87950953e+01 3 6.90361843e+01 -5.87944228e-01 -2.78661282e+00 | 6.90361843e+01 -5.87944228e-01 -2.78661282e+00 4 5.45756869e+01 -6.48817064e+01 -1.30385774e+01 | 5.45756869e+01 -6.48817064e+01 -1.30385774e+01 5 -7.18224203e+01 -1.79619582e+01 6.46202855e+01 | -7.18224203e+01 -1.79619582e+01 6.46202855e+01 6 -5.17894509e+01 8.34316088e+01 -4.87950953e+01 | -5.17894509e+01 8.34316088e+01 -4.87950953e+01 7 6.90361843e+01 -5.87944228e-01 -2.78661282e+00 | 6.90361843e+01 -5.87944228e-01 -2.78661282e+00 8 5.45756869e+01 -6.48817064e+01 -1.30385774e+01 | 5.45756869e+01 -6.48817064e+01 -1.30385774e+01 9 -7.18224203e+01 -1.79619582e+01 6.46202855e+01 | -7.18224203e+01 -1.79619582e+01 6.46202855e+01 10 -5.17894509e+01 8.34316088e+01 -4.87950953e+01 | -5.17894509e+01 8.34316088e+01 -4.87950953e+01 11 6.90361843e+01 -5.87944228e-01 -2.78661282e+00 | 6.90361843e+01 -5.87944228e-01 -2.78661282e+00 12 5.45756869e+01 -6.48817064e+01 -1.30385774e+01 | 5.45756869e+01 -6.48817064e+01 -1.30385774e+01 13 -7.18224203e+01 -1.79619582e+01 6.46202855e+01 | -7.18224203e+01 -1.79619582e+01 6.46202855e+01 14 -5.17894509e+01 8.34316088e+01 -4.87950953e+01 | -5.17894509e+01 8.34316088e+01 -4.87950953e+01 15 6.90361843e+01 -5.87944228e-01 -2.78661282e+00 | 6.90361843e+01 -5.87944228e-01 -2.78661282e+00 16 5.45756869e+01 -6.48817064e+01 -1.30385774e+01 | 5.45756869e+01 -6.48817064e+01 -1.30385774e+01 17 -7.18224203e+01 -1.79619582e+01 6.46202855e+01 | -7.18224203e+01 -1.79619582e+01 6.46202855e+01 18 -5.17894509e+01 8.34316088e+01 -4.87950953e+01 | -5.17894509e+01 8.34316088e+01 -4.87950953e+01 19 6.90361843e+01 -5.87944228e-01 -2.78661282e+00 | 6.90361843e+01 -5.87944228e-01 -2.78661282e+00 20 5.45756869e+01 -6.48817064e+01 -1.30385774e+01 | 5.45756869e+01 -6.48817064e+01 -1.30385774e+01 21 -7.18224203e+01 -1.79619582e+01 6.46202855e+01 | -7.18224203e+01 -1.79619582e+01 6.46202855e+01 22 -5.17894509e+01 8.34316088e+01 -4.87950953e+01 | -5.17894509e+01 8.34316088e+01 -4.87950953e+01 23 6.90361843e+01 -5.87944228e-01 -2.78661282e+00 | 6.90361843e+01 -5.87944228e-01 -2.78661282e+00 24 5.45756869e+01 -6.48817064e+01 -1.30385774e+01 | 5.45756869e+01 -6.48817064e+01 -1.30385774e+01 25 -7.18224203e+01 -1.79619582e+01 6.46202855e+01 | -7.18224203e+01 -1.79619582e+01 6.46202855e+01 26 -5.17894509e+01 8.34316088e+01 -4.87950953e+01 | -5.17894509e+01 8.34316088e+01 -4.87950953e+01 27 6.90361843e+01 -5.87944228e-01 -2.78661282e+00 | 6.90361843e+01 -5.87944228e-01 -2.78661282e+00 28 5.45756869e+01 -6.48817064e+01 -1.30385774e+01 | 5.45756869e+01 -6.48817064e+01 -1.30385774e+01 29 -7.18224203e+01 -1.79619582e+01 6.46202855e+01 | -7.18224203e+01 -1.79619582e+01 6.46202855e+01 30 -5.17894509e+01 8.34316088e+01 -4.87950953e+01 | -5.17894509e+01 8.34316088e+01 -4.87950953e+01 31 6.90361843e+01 -5.87944228e-01 -2.78661282e+00 | 6.90361843e+01 -5.87944228e-01 -2.78661282e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 564.1715038233847 2^p V(r_1,...,r_N) = 564.1715038233841 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 1.22570145e+02 -2.01123606e+01 -1.33890321e+02 | 1.22570145e+02 -2.01123606e+01 -1.33890321e+02 1 -3.13200193e+01 2.52004274e+01 -5.93011641e+01 | -3.13200193e+01 2.52004274e+01 -5.93011641e+01 2 -7.72486864e+01 -2.60551185e+01 1.43025866e+02 | -7.72486864e+01 -2.60551185e+01 1.43025866e+02 3 -1.40014394e+01 2.09670517e+01 5.01656189e+01 | -1.40014394e+01 2.09670517e+01 5.01656189e+01 4 1.22570145e+02 -2.01123606e+01 -1.33890321e+02 | 1.22570145e+02 -2.01123606e+01 -1.33890321e+02 5 -3.13200193e+01 2.52004274e+01 -5.93011641e+01 | -3.13200193e+01 2.52004274e+01 -5.93011641e+01 6 -7.72486864e+01 -2.60551185e+01 1.43025866e+02 | -7.72486864e+01 -2.60551185e+01 1.43025866e+02 7 -1.40014394e+01 2.09670517e+01 5.01656189e+01 | -1.40014394e+01 2.09670517e+01 5.01656189e+01 8 1.22570145e+02 -2.01123606e+01 -1.33890321e+02 | 1.22570145e+02 -2.01123606e+01 -1.33890321e+02 9 -3.13200193e+01 2.52004274e+01 -5.93011641e+01 | -3.13200193e+01 2.52004274e+01 -5.93011641e+01 10 -7.72486864e+01 -2.60551185e+01 1.43025866e+02 | -7.72486864e+01 -2.60551185e+01 1.43025866e+02 11 -1.40014394e+01 2.09670517e+01 5.01656189e+01 | -1.40014394e+01 2.09670517e+01 5.01656189e+01 12 1.22570145e+02 -2.01123606e+01 -1.33890321e+02 | 1.22570145e+02 -2.01123606e+01 -1.33890321e+02 13 -3.13200193e+01 2.52004274e+01 -5.93011641e+01 | -3.13200193e+01 2.52004274e+01 -5.93011641e+01 14 -7.72486864e+01 -2.60551185e+01 1.43025866e+02 | -7.72486864e+01 -2.60551185e+01 1.43025866e+02 15 -1.40014394e+01 2.09670517e+01 5.01656189e+01 | -1.40014394e+01 2.09670517e+01 5.01656189e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 445.631019668754 2^p V(r_1,...,r_N) = 445.63101966875394 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 -2.09656679e+01 -7.63769667e+01 -4.12082788e+01 | -2.09656679e+01 -7.63769667e+01 -4.12082788e+01 1 2.25461366e+01 5.63096045e+01 -7.50313386e+00 | 2.25461366e+01 5.63096045e+01 -7.50313386e+00 2 1.01362077e+00 -4.57710511e+01 1.99657694e+01 | 1.01362077e+00 -4.57710511e+01 1.99657694e+01 3 -2.59408953e+00 6.58384134e+01 2.87456433e+01 | -2.59408953e+00 6.58384134e+01 2.87456433e+01 4 -2.09656679e+01 -7.63769667e+01 -4.12082788e+01 | -2.09656679e+01 -7.63769667e+01 -4.12082788e+01 5 2.25461366e+01 5.63096045e+01 -7.50313386e+00 | 2.25461366e+01 5.63096045e+01 -7.50313386e+00 6 1.01362077e+00 -4.57710511e+01 1.99657694e+01 | 1.01362077e+00 -4.57710511e+01 1.99657694e+01 7 -2.59408953e+00 6.58384134e+01 2.87456433e+01 | -2.59408953e+00 6.58384134e+01 2.87456433e+01 8 -2.09656679e+01 -7.63769667e+01 -4.12082788e+01 | -2.09656679e+01 -7.63769667e+01 -4.12082788e+01 9 2.25461366e+01 5.63096045e+01 -7.50313386e+00 | 2.25461366e+01 5.63096045e+01 -7.50313386e+00 10 1.01362077e+00 -4.57710511e+01 1.99657694e+01 | 1.01362077e+00 -4.57710511e+01 1.99657694e+01 11 -2.59408953e+00 6.58384134e+01 2.87456433e+01 | -2.59408953e+00 6.58384134e+01 2.87456433e+01 12 -2.09656679e+01 -7.63769667e+01 -4.12082788e+01 | -2.09656679e+01 -7.63769667e+01 -4.12082788e+01 13 2.25461366e+01 5.63096045e+01 -7.50313386e+00 | 2.25461366e+01 5.63096045e+01 -7.50313386e+00 14 1.01362077e+00 -4.57710511e+01 1.99657694e+01 | 1.01362077e+00 -4.57710511e+01 1.99657694e+01 15 -2.59408953e+00 6.58384134e+01 2.87456433e+01 | -2.59408953e+00 6.58384134e+01 2.87456433e+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)) = 200.31952397939116 2^p V(r_1,...,r_N) = 200.31952397939125 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 4.36206039e-01 -6.65765531e+01 -6.30254973e+01 | 4.36206039e-01 -6.65765531e+01 -6.30254973e+01 1 7.92895226e+00 4.55511184e+01 -4.82680903e+01 | 7.92895226e+00 4.55511184e+01 -4.82680903e+01 2 6.16717608e+01 -9.11317376e+01 5.28878007e+01 | 6.16717608e+01 -9.11317376e+01 5.28878007e+01 3 -7.00369191e+01 1.12157172e+02 5.84057869e+01 | -7.00369191e+01 1.12157172e+02 5.84057869e+01 4 4.36206039e-01 -6.65765531e+01 -6.30254973e+01 | 4.36206039e-01 -6.65765531e+01 -6.30254973e+01 5 7.92895226e+00 4.55511184e+01 -4.82680903e+01 | 7.92895226e+00 4.55511184e+01 -4.82680903e+01 6 6.16717608e+01 -9.11317376e+01 5.28878007e+01 | 6.16717608e+01 -9.11317376e+01 5.28878007e+01 7 -7.00369191e+01 1.12157172e+02 5.84057869e+01 | -7.00369191e+01 1.12157172e+02 5.84057869e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 566.4401366742227 2^p V(r_1,...,r_N) = 566.4401366742234 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 -1.21324728e+02 1.05574884e+02 -2.14161121e+01 | -1.21324728e+02 1.05574884e+02 -2.14161121e+01 1 1.21469279e+02 -1.20117989e+02 -3.78846113e+01 | 1.21469279e+02 -1.20117989e+02 -3.78846113e+01 2 6.01825188e+01 4.09088286e+01 2.53576598e+01 | 6.01825188e+01 4.09088286e+01 2.53576598e+01 3 -6.03270693e+01 -2.63657234e+01 3.39430636e+01 | -6.03270693e+01 -2.63657234e+01 3.39430636e+01 4 -1.21324728e+02 1.05574884e+02 -2.14161121e+01 | -1.21324728e+02 1.05574884e+02 -2.14161121e+01 5 1.21469279e+02 -1.20117989e+02 -3.78846113e+01 | 1.21469279e+02 -1.20117989e+02 -3.78846113e+01 6 6.01825188e+01 4.09088286e+01 2.53576598e+01 | 6.01825188e+01 4.09088286e+01 2.53576598e+01 7 -6.03270693e+01 -2.63657234e+01 3.39430636e+01 | -6.03270693e+01 -2.63657234e+01 3.39430636e+01 8 -1.21324728e+02 1.05574884e+02 -2.14161121e+01 | -1.21324728e+02 1.05574884e+02 -2.14161121e+01 9 1.21469279e+02 -1.20117989e+02 -3.78846113e+01 | 1.21469279e+02 -1.20117989e+02 -3.78846113e+01 10 6.01825188e+01 4.09088286e+01 2.53576598e+01 | 6.01825188e+01 4.09088286e+01 2.53576598e+01 11 -6.03270693e+01 -2.63657234e+01 3.39430636e+01 | -6.03270693e+01 -2.63657234e+01 3.39430636e+01 12 -1.21324728e+02 1.05574884e+02 -2.14161121e+01 | -1.21324728e+02 1.05574884e+02 -2.14161121e+01 13 1.21469279e+02 -1.20117989e+02 -3.78846113e+01 | 1.21469279e+02 -1.20117989e+02 -3.78846113e+01 14 6.01825188e+01 4.09088286e+01 2.53576598e+01 | 6.01825188e+01 4.09088286e+01 2.53576598e+01 15 -6.03270693e+01 -2.63657234e+01 3.39430636e+01 | -6.03270693e+01 -2.63657234e+01 3.39430636e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 201.90499445455495 2^p V(r_1,...,r_N) = 201.90499445455492 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.34194366e+01 1.53454882e+01 -7.40176345e+01 | -7.34194366e+01 1.53454882e+01 -7.40176345e+01 1 6.77058120e+01 -4.22518635e+01 -6.20289240e+01 | 6.77058120e+01 -4.22518635e+01 -6.20289240e+01 2 6.67799252e+01 1.84047817e+01 9.03107007e+01 | 6.67799252e+01 1.84047817e+01 9.03107007e+01 3 -6.10663006e+01 8.50159356e+00 4.57358578e+01 | -6.10663006e+01 8.50159356e+00 4.57358578e+01 4 -7.34194366e+01 1.53454882e+01 -7.40176345e+01 | -7.34194366e+01 1.53454882e+01 -7.40176345e+01 5 6.77058120e+01 -4.22518635e+01 -6.20289240e+01 | 6.77058120e+01 -4.22518635e+01 -6.20289240e+01 6 6.67799252e+01 1.84047817e+01 9.03107007e+01 | 6.67799252e+01 1.84047817e+01 9.03107007e+01 7 -6.10663006e+01 8.50159356e+00 4.57358578e+01 | -6.10663006e+01 8.50159356e+00 4.57358578e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 225.50615264455385 2^p V(r_1,...,r_N) = 225.50615264455382 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 -9.07091891e+01 -5.71706039e+01 7.84823248e+01 | -9.07091891e+01 -5.71706039e+01 7.84823248e+01 1 6.19822258e+01 5.44043387e+01 2.33165034e+01 | 6.19822258e+01 5.44043387e+01 2.33165034e+01 2 1.01565013e+02 -8.79061021e+01 -6.05275679e+01 | 1.01565013e+02 -8.79061021e+01 -6.05275679e+01 3 -7.28380495e+01 9.06723673e+01 -4.12712604e+01 | -7.28380495e+01 9.06723673e+01 -4.12712604e+01 4 -9.07091891e+01 -5.71706039e+01 7.84823248e+01 | -9.07091891e+01 -5.71706039e+01 7.84823248e+01 5 6.19822258e+01 5.44043387e+01 2.33165034e+01 | 6.19822258e+01 5.44043387e+01 2.33165034e+01 6 1.01565013e+02 -8.79061021e+01 -6.05275679e+01 | 1.01565013e+02 -8.79061021e+01 -6.05275679e+01 7 -7.28380495e+01 9.06723673e+01 -4.12712604e+01 | -7.28380495e+01 9.06723673e+01 -4.12712604e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TTT (Configuration in file "config-Si-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)) = 2349.642510916973 2^p V(r_1,...,r_N) = 2349.6425109169554 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.47828829e+00 -2.02389488e+00 -1.00570868e+00 | -7.47828829e+00 -2.02389488e+00 -1.00570868e+00 1 4.72723640e+00 1.92278375e+00 5.12982337e+00 | 4.72723640e+00 1.92278375e+00 5.12982337e+00 2 6.89735919e+00 -2.31620263e+00 7.62238627e-01 | 6.89735919e+00 -2.31620263e+00 7.62238627e-01 3 -4.14630730e+00 2.41731376e+00 -4.88635332e+00 | -4.14630730e+00 2.41731376e+00 -4.88635332e+00 4 -7.47828829e+00 -2.02389488e+00 -1.00570868e+00 | -7.47828829e+00 -2.02389488e+00 -1.00570868e+00 5 4.72723640e+00 1.92278375e+00 5.12982337e+00 | 4.72723640e+00 1.92278375e+00 5.12982337e+00 6 6.89735919e+00 -2.31620263e+00 7.62238627e-01 | 6.89735919e+00 -2.31620263e+00 7.62238627e-01 7 -4.14630730e+00 2.41731376e+00 -4.88635332e+00 | -4.14630730e+00 2.41731376e+00 -4.88635332e+00 8 -7.47828829e+00 -2.02389488e+00 -1.00570868e+00 | -7.47828829e+00 -2.02389488e+00 -1.00570868e+00 9 4.72723640e+00 1.92278375e+00 5.12982337e+00 | 4.72723640e+00 1.92278375e+00 5.12982337e+00 10 6.89735919e+00 -2.31620263e+00 7.62238627e-01 | 6.89735919e+00 -2.31620263e+00 7.62238627e-01 11 -4.14630730e+00 2.41731376e+00 -4.88635332e+00 | -4.14630730e+00 2.41731376e+00 -4.88635332e+00 12 -7.47828829e+00 -2.02389488e+00 -1.00570868e+00 | -7.47828829e+00 -2.02389488e+00 -1.00570868e+00 13 4.72723640e+00 1.92278375e+00 5.12982337e+00 | 4.72723640e+00 1.92278375e+00 5.12982337e+00 14 6.89735919e+00 -2.31620263e+00 7.62238627e-01 | 6.89735919e+00 -2.31620263e+00 7.62238627e-01 15 -4.14630730e+00 2.41731376e+00 -4.88635332e+00 | -4.14630730e+00 2.41731376e+00 -4.88635332e+00 16 -7.47828829e+00 -2.02389488e+00 -1.00570868e+00 | -7.47828829e+00 -2.02389488e+00 -1.00570868e+00 17 4.72723640e+00 1.92278375e+00 5.12982337e+00 | 4.72723640e+00 1.92278375e+00 5.12982337e+00 18 6.89735919e+00 -2.31620263e+00 7.62238627e-01 | 6.89735919e+00 -2.31620263e+00 7.62238627e-01 19 -4.14630730e+00 2.41731376e+00 -4.88635332e+00 | -4.14630730e+00 2.41731376e+00 -4.88635332e+00 20 -7.47828829e+00 -2.02389488e+00 -1.00570868e+00 | -7.47828829e+00 -2.02389488e+00 -1.00570868e+00 21 4.72723640e+00 1.92278375e+00 5.12982337e+00 | 4.72723640e+00 1.92278375e+00 5.12982337e+00 22 6.89735919e+00 -2.31620263e+00 7.62238627e-01 | 6.89735919e+00 -2.31620263e+00 7.62238627e-01 23 -4.14630730e+00 2.41731376e+00 -4.88635332e+00 | -4.14630730e+00 2.41731376e+00 -4.88635332e+00 24 -7.47828829e+00 -2.02389488e+00 -1.00570868e+00 | -7.47828829e+00 -2.02389488e+00 -1.00570868e+00 25 4.72723640e+00 1.92278375e+00 5.12982337e+00 | 4.72723640e+00 1.92278375e+00 5.12982337e+00 26 6.89735919e+00 -2.31620263e+00 7.62238627e-01 | 6.89735919e+00 -2.31620263e+00 7.62238627e-01 27 -4.14630730e+00 2.41731376e+00 -4.88635332e+00 | -4.14630730e+00 2.41731376e+00 -4.88635332e+00 28 -7.47828829e+00 -2.02389488e+00 -1.00570868e+00 | -7.47828829e+00 -2.02389488e+00 -1.00570868e+00 29 4.72723640e+00 1.92278375e+00 5.12982337e+00 | 4.72723640e+00 1.92278375e+00 5.12982337e+00 30 6.89735919e+00 -2.31620263e+00 7.62238627e-01 | 6.89735919e+00 -2.31620263e+00 7.62238627e-01 31 -4.14630730e+00 2.41731376e+00 -4.88635332e+00 | -4.14630730e+00 2.41731376e+00 -4.88635332e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TTF (Configuration in file "config-Si-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)) = 770.8364476040148 2^p V(r_1,...,r_N) = 770.8364476040139 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 -3.98921172e+00 6.25775639e+00 -3.75805350e+01 | -3.98921172e+00 6.25775639e+00 -3.75805350e+01 1 3.92764568e+00 1.87903540e-01 -3.01013611e+01 | 3.92764568e+00 1.87903540e-01 -3.01013611e+01 2 2.94753514e+00 -3.46765261e+00 3.52734330e+01 | 2.94753514e+00 -3.46765261e+00 3.52734330e+01 3 -2.88596910e+00 -2.97800732e+00 3.24084631e+01 | -2.88596910e+00 -2.97800732e+00 3.24084631e+01 4 -3.98921172e+00 6.25775639e+00 -3.75805350e+01 | -3.98921172e+00 6.25775639e+00 -3.75805350e+01 5 3.92764568e+00 1.87903540e-01 -3.01013611e+01 | 3.92764568e+00 1.87903540e-01 -3.01013611e+01 6 2.94753514e+00 -3.46765261e+00 3.52734330e+01 | 2.94753514e+00 -3.46765261e+00 3.52734330e+01 7 -2.88596910e+00 -2.97800732e+00 3.24084631e+01 | -2.88596910e+00 -2.97800732e+00 3.24084631e+01 8 -3.98921172e+00 6.25775639e+00 -3.75805350e+01 | -3.98921172e+00 6.25775639e+00 -3.75805350e+01 9 3.92764568e+00 1.87903540e-01 -3.01013611e+01 | 3.92764568e+00 1.87903540e-01 -3.01013611e+01 10 2.94753514e+00 -3.46765261e+00 3.52734330e+01 | 2.94753514e+00 -3.46765261e+00 3.52734330e+01 11 -2.88596910e+00 -2.97800732e+00 3.24084631e+01 | -2.88596910e+00 -2.97800732e+00 3.24084631e+01 12 -3.98921172e+00 6.25775639e+00 -3.75805350e+01 | -3.98921172e+00 6.25775639e+00 -3.75805350e+01 13 3.92764568e+00 1.87903540e-01 -3.01013611e+01 | 3.92764568e+00 1.87903540e-01 -3.01013611e+01 14 2.94753514e+00 -3.46765261e+00 3.52734330e+01 | 2.94753514e+00 -3.46765261e+00 3.52734330e+01 15 -2.88596910e+00 -2.97800732e+00 3.24084631e+01 | -2.88596910e+00 -2.97800732e+00 3.24084631e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TFT (Configuration in file "config-Si-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)) = 738.44386248904 2^p V(r_1,...,r_N) = 738.4438624890397 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 -3.71398715e+00 -3.23435161e+01 2.85407114e+00 | -3.71398715e+00 -3.23435161e+01 2.85407114e+00 1 -3.10174320e+00 3.17060034e+01 -8.76152747e+00 | -3.10174320e+00 3.17060034e+01 -8.76152747e+00 2 9.69303589e-01 -3.06785022e+01 1.75324039e+00 | 9.69303589e-01 -3.06785022e+01 1.75324039e+00 3 5.84642676e+00 3.13160148e+01 4.15421594e+00 | 5.84642676e+00 3.13160148e+01 4.15421594e+00 4 -3.71398715e+00 -3.23435161e+01 2.85407114e+00 | -3.71398715e+00 -3.23435161e+01 2.85407114e+00 5 -3.10174320e+00 3.17060034e+01 -8.76152747e+00 | -3.10174320e+00 3.17060034e+01 -8.76152747e+00 6 9.69303589e-01 -3.06785022e+01 1.75324039e+00 | 9.69303589e-01 -3.06785022e+01 1.75324039e+00 7 5.84642676e+00 3.13160148e+01 4.15421594e+00 | 5.84642676e+00 3.13160148e+01 4.15421594e+00 8 -3.71398715e+00 -3.23435161e+01 2.85407114e+00 | -3.71398715e+00 -3.23435161e+01 2.85407114e+00 9 -3.10174320e+00 3.17060034e+01 -8.76152747e+00 | -3.10174320e+00 3.17060034e+01 -8.76152747e+00 10 9.69303589e-01 -3.06785022e+01 1.75324039e+00 | 9.69303589e-01 -3.06785022e+01 1.75324039e+00 11 5.84642676e+00 3.13160148e+01 4.15421594e+00 | 5.84642676e+00 3.13160148e+01 4.15421594e+00 12 -3.71398715e+00 -3.23435161e+01 2.85407114e+00 | -3.71398715e+00 -3.23435161e+01 2.85407114e+00 13 -3.10174320e+00 3.17060034e+01 -8.76152747e+00 | -3.10174320e+00 3.17060034e+01 -8.76152747e+00 14 9.69303589e-01 -3.06785022e+01 1.75324039e+00 | 9.69303589e-01 -3.06785022e+01 1.75324039e+00 15 5.84642676e+00 3.13160148e+01 4.15421594e+00 | 5.84642676e+00 3.13160148e+01 4.15421594e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TFF (Configuration in file "config-Si-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)) = 230.83615628801434 2^p V(r_1,...,r_N) = 230.83615628801442 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 -4.50657386e+00 -2.43097429e+01 -2.09846279e+01 | -4.50657386e+00 -2.43097429e+01 -2.09846279e+01 1 5.96336695e+00 2.06422304e+01 -2.70472566e+01 | 5.96336695e+00 2.06422304e+01 -2.70472566e+01 2 5.63445671e+00 -2.43463914e+01 2.46021925e+01 | 5.63445671e+00 -2.43463914e+01 2.46021925e+01 3 -7.09124979e+00 2.80139039e+01 2.34296920e+01 | -7.09124979e+00 2.80139039e+01 2.34296920e+01 4 -4.50657386e+00 -2.43097429e+01 -2.09846279e+01 | -4.50657386e+00 -2.43097429e+01 -2.09846279e+01 5 5.96336695e+00 2.06422304e+01 -2.70472566e+01 | 5.96336695e+00 2.06422304e+01 -2.70472566e+01 6 5.63445671e+00 -2.43463914e+01 2.46021925e+01 | 5.63445671e+00 -2.43463914e+01 2.46021925e+01 7 -7.09124979e+00 2.80139039e+01 2.34296920e+01 | -7.09124979e+00 2.80139039e+01 2.34296920e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FTT (Configuration in file "config-Si-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)) = 682.1873258052981 2^p V(r_1,...,r_N) = 682.187325805298 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 -3.03777192e+01 -9.05236316e+00 -9.21381596e+00 | -3.03777192e+01 -9.05236316e+00 -9.21381596e+00 1 2.88206810e+01 4.66705901e+00 -4.71670181e+00 | 2.88206810e+01 4.66705901e+00 -4.71670181e+00 2 3.06942928e+01 -4.94099943e+00 4.98534480e+00 | 3.06942928e+01 -4.94099943e+00 4.98534480e+00 3 -2.91372545e+01 9.32630358e+00 8.94517297e+00 | -2.91372545e+01 9.32630358e+00 8.94517297e+00 4 -3.03777192e+01 -9.05236316e+00 -9.21381596e+00 | -3.03777192e+01 -9.05236316e+00 -9.21381596e+00 5 2.88206810e+01 4.66705901e+00 -4.71670181e+00 | 2.88206810e+01 4.66705901e+00 -4.71670181e+00 6 3.06942928e+01 -4.94099943e+00 4.98534480e+00 | 3.06942928e+01 -4.94099943e+00 4.98534480e+00 7 -2.91372545e+01 9.32630358e+00 8.94517297e+00 | -2.91372545e+01 9.32630358e+00 8.94517297e+00 8 -3.03777192e+01 -9.05236316e+00 -9.21381596e+00 | -3.03777192e+01 -9.05236316e+00 -9.21381596e+00 9 2.88206810e+01 4.66705901e+00 -4.71670181e+00 | 2.88206810e+01 4.66705901e+00 -4.71670181e+00 10 3.06942928e+01 -4.94099943e+00 4.98534480e+00 | 3.06942928e+01 -4.94099943e+00 4.98534480e+00 11 -2.91372545e+01 9.32630358e+00 8.94517297e+00 | -2.91372545e+01 9.32630358e+00 8.94517297e+00 12 -3.03777192e+01 -9.05236316e+00 -9.21381596e+00 | -3.03777192e+01 -9.05236316e+00 -9.21381596e+00 13 2.88206810e+01 4.66705901e+00 -4.71670181e+00 | 2.88206810e+01 4.66705901e+00 -4.71670181e+00 14 3.06942928e+01 -4.94099943e+00 4.98534480e+00 | 3.06942928e+01 -4.94099943e+00 4.98534480e+00 15 -2.91372545e+01 9.32630358e+00 8.94517297e+00 | -2.91372545e+01 9.32630358e+00 8.94517297e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FTF (Configuration in file "config-Si-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)) = 226.4873285474563 2^p V(r_1,...,r_N) = 226.48732854745623 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 -2.04252429e+01 -1.33809500e-01 -2.49271368e+01 | -2.04252429e+01 -1.33809500e-01 -2.49271368e+01 1 2.46533685e+01 3.23088221e+00 -2.34259140e+01 | 2.46533685e+01 3.23088221e+00 -2.34259140e+01 2 1.90817478e+01 -3.40914588e+00 2.70373054e+01 | 1.90817478e+01 -3.40914588e+00 2.70373054e+01 3 -2.33098734e+01 3.12073173e-01 2.13157454e+01 | -2.33098734e+01 3.12073173e-01 2.13157454e+01 4 -2.04252429e+01 -1.33809500e-01 -2.49271368e+01 | -2.04252429e+01 -1.33809500e-01 -2.49271368e+01 5 2.46533685e+01 3.23088221e+00 -2.34259140e+01 | 2.46533685e+01 3.23088221e+00 -2.34259140e+01 6 1.90817478e+01 -3.40914588e+00 2.70373054e+01 | 1.90817478e+01 -3.40914588e+00 2.70373054e+01 7 -2.33098734e+01 3.12073173e-01 2.13157454e+01 | -2.33098734e+01 3.12073173e-01 2.13157454e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FFT (Configuration in file "config-Si-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)) = 212.0844693445797 2^p V(r_1,...,r_N) = 212.08446934457965 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 -1.87356779e+01 -2.54406244e+01 3.41717083e+00 | -1.87356779e+01 -2.54406244e+01 3.41717083e+00 1 2.08283005e+01 2.36933184e+01 3.43476628e+00 | 2.08283005e+01 2.36933184e+01 3.43476628e+00 2 2.30353879e+01 -1.84793357e+01 -1.20141723e+00 | 2.30353879e+01 -1.84793357e+01 -1.20141723e+00 3 -2.51280104e+01 2.02266417e+01 -5.65051988e+00 | -2.51280104e+01 2.02266417e+01 -5.65051988e+00 4 -1.87356779e+01 -2.54406244e+01 3.41717083e+00 | -1.87356779e+01 -2.54406244e+01 3.41717083e+00 5 2.08283005e+01 2.36933184e+01 3.43476628e+00 | 2.08283005e+01 2.36933184e+01 3.43476628e+00 6 2.30353879e+01 -1.84793357e+01 -1.20141723e+00 | 2.30353879e+01 -1.84793357e+01 -1.20141723e+00 7 -2.51280104e+01 2.02266417e+01 -5.65051988e+00 | -2.51280104e+01 2.02266417e+01 -5.65051988e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Si, PBC = TTT (Configuration in file "config-OSi-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)) = 88.74100690490542 2^p V(r_1,...,r_N) = 88.74100690490528 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 9.62622013e+00 2.05898695e+01 -1.12516737e+01 | 9.62622013e+00 2.05898695e+01 -1.12516737e+01 1 7.76812083e+00 -4.96013568e+00 2.78014100e+00 | 7.76812083e+00 -4.96013568e+00 2.78014100e+00 2 -4.24447464e+00 8.72960116e+00 -9.23062367e+00 | -4.24447464e+00 8.72960116e+00 -9.23062367e+00 3 -1.31498663e+01 -2.43593350e+01 1.77021564e+01 | -1.31498663e+01 -2.43593350e+01 1.77021564e+01 4 9.62622013e+00 2.05898695e+01 -1.12516737e+01 | 9.62622013e+00 2.05898695e+01 -1.12516737e+01 5 7.76812083e+00 -4.96013568e+00 2.78014100e+00 | 7.76812083e+00 -4.96013568e+00 2.78014100e+00 6 -4.24447464e+00 8.72960116e+00 -9.23062367e+00 | -4.24447464e+00 8.72960116e+00 -9.23062367e+00 7 -1.31498663e+01 -2.43593350e+01 1.77021564e+01 | -1.31498663e+01 -2.43593350e+01 1.77021564e+01 8 9.62622013e+00 2.05898695e+01 -1.12516737e+01 | 9.62622013e+00 2.05898695e+01 -1.12516737e+01 9 7.76812083e+00 -4.96013568e+00 2.78014100e+00 | 7.76812083e+00 -4.96013568e+00 2.78014100e+00 10 -4.24447464e+00 8.72960116e+00 -9.23062367e+00 | -4.24447464e+00 8.72960116e+00 -9.23062367e+00 11 -1.31498663e+01 -2.43593350e+01 1.77021564e+01 | -1.31498663e+01 -2.43593350e+01 1.77021564e+01 12 9.62622013e+00 2.05898695e+01 -1.12516737e+01 | 9.62622013e+00 2.05898695e+01 -1.12516737e+01 13 7.76812083e+00 -4.96013568e+00 2.78014100e+00 | 7.76812083e+00 -4.96013568e+00 2.78014100e+00 14 -4.24447464e+00 8.72960116e+00 -9.23062367e+00 | -4.24447464e+00 8.72960116e+00 -9.23062367e+00 15 -1.31498663e+01 -2.43593350e+01 1.77021564e+01 | -1.31498663e+01 -2.43593350e+01 1.77021564e+01 16 9.62622013e+00 2.05898695e+01 -1.12516737e+01 | 9.62622013e+00 2.05898695e+01 -1.12516737e+01 17 7.76812083e+00 -4.96013568e+00 2.78014100e+00 | 7.76812083e+00 -4.96013568e+00 2.78014100e+00 18 -4.24447464e+00 8.72960116e+00 -9.23062367e+00 | -4.24447464e+00 8.72960116e+00 -9.23062367e+00 19 -1.31498663e+01 -2.43593350e+01 1.77021564e+01 | -1.31498663e+01 -2.43593350e+01 1.77021564e+01 20 9.62622013e+00 2.05898695e+01 -1.12516737e+01 | 9.62622013e+00 2.05898695e+01 -1.12516737e+01 21 7.76812083e+00 -4.96013568e+00 2.78014100e+00 | 7.76812083e+00 -4.96013568e+00 2.78014100e+00 22 -4.24447464e+00 8.72960116e+00 -9.23062367e+00 | -4.24447464e+00 8.72960116e+00 -9.23062367e+00 23 -1.31498663e+01 -2.43593350e+01 1.77021564e+01 | -1.31498663e+01 -2.43593350e+01 1.77021564e+01 24 9.62622013e+00 2.05898695e+01 -1.12516737e+01 | 9.62622013e+00 2.05898695e+01 -1.12516737e+01 25 7.76812083e+00 -4.96013568e+00 2.78014100e+00 | 7.76812083e+00 -4.96013568e+00 2.78014100e+00 26 -4.24447464e+00 8.72960116e+00 -9.23062367e+00 | -4.24447464e+00 8.72960116e+00 -9.23062367e+00 27 -1.31498663e+01 -2.43593350e+01 1.77021564e+01 | -1.31498663e+01 -2.43593350e+01 1.77021564e+01 28 9.62622013e+00 2.05898695e+01 -1.12516737e+01 | 9.62622013e+00 2.05898695e+01 -1.12516737e+01 29 7.76812083e+00 -4.96013568e+00 2.78014100e+00 | 7.76812083e+00 -4.96013568e+00 2.78014100e+00 30 -4.24447464e+00 8.72960116e+00 -9.23062367e+00 | -4.24447464e+00 8.72960116e+00 -9.23062367e+00 31 -1.31498663e+01 -2.43593350e+01 1.77021564e+01 | -1.31498663e+01 -2.43593350e+01 1.77021564e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Si, PBC = TTF (Configuration in file "config-OSi-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)) = 80.10643395572914 2^p V(r_1,...,r_N) = 80.10643395572924 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 -1.42060666e+01 -2.01667699e+01 5.71901723e+00 | -1.42060666e+01 -2.01667699e+01 5.71901723e+00 1 2.35557165e+01 2.44944733e+01 1.96654897e+01 | 2.35557165e+01 2.44944733e+01 1.96654897e+01 2 -2.54103611e+00 -6.93566623e+00 -1.95641047e+01 | -2.54103611e+00 -6.93566623e+00 -1.95641047e+01 3 -6.80861378e+00 2.60796282e+00 -5.82040221e+00 | -6.80861378e+00 2.60796282e+00 -5.82040221e+00 4 -1.42060666e+01 -2.01667699e+01 5.71901723e+00 | -1.42060666e+01 -2.01667699e+01 5.71901723e+00 5 2.35557165e+01 2.44944733e+01 1.96654897e+01 | 2.35557165e+01 2.44944733e+01 1.96654897e+01 6 -2.54103611e+00 -6.93566623e+00 -1.95641047e+01 | -2.54103611e+00 -6.93566623e+00 -1.95641047e+01 7 -6.80861378e+00 2.60796282e+00 -5.82040221e+00 | -6.80861378e+00 2.60796282e+00 -5.82040221e+00 8 -1.42060666e+01 -2.01667699e+01 5.71901723e+00 | -1.42060666e+01 -2.01667699e+01 5.71901723e+00 9 2.35557165e+01 2.44944733e+01 1.96654897e+01 | 2.35557165e+01 2.44944733e+01 1.96654897e+01 10 -2.54103611e+00 -6.93566623e+00 -1.95641047e+01 | -2.54103611e+00 -6.93566623e+00 -1.95641047e+01 11 -6.80861378e+00 2.60796282e+00 -5.82040221e+00 | -6.80861378e+00 2.60796282e+00 -5.82040221e+00 12 -1.42060666e+01 -2.01667699e+01 5.71901723e+00 | -1.42060666e+01 -2.01667699e+01 5.71901723e+00 13 2.35557165e+01 2.44944733e+01 1.96654897e+01 | 2.35557165e+01 2.44944733e+01 1.96654897e+01 14 -2.54103611e+00 -6.93566623e+00 -1.95641047e+01 | -2.54103611e+00 -6.93566623e+00 -1.95641047e+01 15 -6.80861378e+00 2.60796282e+00 -5.82040221e+00 | -6.80861378e+00 2.60796282e+00 -5.82040221e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Si, PBC = TFT (Configuration in file "config-OSi-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)) = -40.789543137347636 2^p V(r_1,...,r_N) = -40.78954313734761 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.43293171e-02 -1.06448232e+01 -3.36677337e+00 | 7.43293171e-02 -1.06448232e+01 -3.36677337e+00 1 9.16190707e-01 1.67156323e+01 1.19244301e+00 | 9.16190707e-01 1.67156323e+01 1.19244301e+00 2 3.53152529e+00 -1.63323715e+01 -4.57200880e+00 | 3.53152529e+00 -1.63323715e+01 -4.57200880e+00 3 -4.52204531e+00 1.02615624e+01 6.74633916e+00 | -4.52204531e+00 1.02615624e+01 6.74633916e+00 4 7.43293171e-02 -1.06448232e+01 -3.36677337e+00 | 7.43293171e-02 -1.06448232e+01 -3.36677337e+00 5 9.16190707e-01 1.67156323e+01 1.19244301e+00 | 9.16190707e-01 1.67156323e+01 1.19244301e+00 6 3.53152529e+00 -1.63323715e+01 -4.57200880e+00 | 3.53152529e+00 -1.63323715e+01 -4.57200880e+00 7 -4.52204531e+00 1.02615624e+01 6.74633916e+00 | -4.52204531e+00 1.02615624e+01 6.74633916e+00 8 7.43293171e-02 -1.06448232e+01 -3.36677337e+00 | 7.43293171e-02 -1.06448232e+01 -3.36677337e+00 9 9.16190707e-01 1.67156323e+01 1.19244301e+00 | 9.16190707e-01 1.67156323e+01 1.19244301e+00 10 3.53152529e+00 -1.63323715e+01 -4.57200880e+00 | 3.53152529e+00 -1.63323715e+01 -4.57200880e+00 11 -4.52204531e+00 1.02615624e+01 6.74633916e+00 | -4.52204531e+00 1.02615624e+01 6.74633916e+00 12 7.43293171e-02 -1.06448232e+01 -3.36677337e+00 | 7.43293171e-02 -1.06448232e+01 -3.36677337e+00 13 9.16190707e-01 1.67156323e+01 1.19244301e+00 | 9.16190707e-01 1.67156323e+01 1.19244301e+00 14 3.53152529e+00 -1.63323715e+01 -4.57200880e+00 | 3.53152529e+00 -1.63323715e+01 -4.57200880e+00 15 -4.52204531e+00 1.02615624e+01 6.74633916e+00 | -4.52204531e+00 1.02615624e+01 6.74633916e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Si, PBC = TFF (Configuration in file "config-OSi-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)) = 55.11996400886374 2^p V(r_1,...,r_N) = 55.11996400886371 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 1.60891806e+00 8.65591338e+00 -1.33159565e+01 | 1.60891806e+00 8.65591338e+00 -1.33159565e+01 1 -6.68774388e+01 -3.78933098e+01 -7.07167757e+01 | -6.68774388e+01 -3.78933098e+01 -7.07167757e+01 2 -4.92031690e+00 7.16957075e+00 1.13310184e+01 | -4.92031690e+00 7.16957075e+00 1.13310184e+01 3 7.01888377e+01 2.20678257e+01 7.27017138e+01 | 7.01888377e+01 2.20678257e+01 7.27017138e+01 4 1.60891806e+00 8.65591338e+00 -1.33159565e+01 | 1.60891806e+00 8.65591338e+00 -1.33159565e+01 5 -6.68774388e+01 -3.78933098e+01 -7.07167757e+01 | -6.68774388e+01 -3.78933098e+01 -7.07167757e+01 6 -4.92031690e+00 7.16957075e+00 1.13310184e+01 | -4.92031690e+00 7.16957075e+00 1.13310184e+01 7 7.01888377e+01 2.20678257e+01 7.27017138e+01 | 7.01888377e+01 2.20678257e+01 7.27017138e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Si, PBC = FTT (Configuration in file "config-OSi-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)) = 23.702121032415 2^p V(r_1,...,r_N) = 23.70212103241509 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 -1.28273187e+01 7.26935373e+00 -1.95137220e+00 | -1.28273187e+01 7.26935373e+00 -1.95137220e+00 1 3.16944106e+01 8.63554673e+00 -1.17824728e+01 | 3.16944106e+01 8.63554673e+00 -1.17824728e+01 2 1.44266527e+01 -8.05372202e+00 -1.06910405e+00 | 1.44266527e+01 -8.05372202e+00 -1.06910405e+00 3 -3.32937446e+01 -7.85117844e+00 1.48029490e+01 | -3.32937446e+01 -7.85117844e+00 1.48029490e+01 4 -1.28273187e+01 7.26935373e+00 -1.95137220e+00 | -1.28273187e+01 7.26935373e+00 -1.95137220e+00 5 3.16944106e+01 8.63554673e+00 -1.17824728e+01 | 3.16944106e+01 8.63554673e+00 -1.17824728e+01 6 1.44266527e+01 -8.05372202e+00 -1.06910405e+00 | 1.44266527e+01 -8.05372202e+00 -1.06910405e+00 7 -3.32937446e+01 -7.85117844e+00 1.48029490e+01 | -3.32937446e+01 -7.85117844e+00 1.48029490e+01 8 -1.28273187e+01 7.26935373e+00 -1.95137220e+00 | -1.28273187e+01 7.26935373e+00 -1.95137220e+00 9 3.16944106e+01 8.63554673e+00 -1.17824728e+01 | 3.16944106e+01 8.63554673e+00 -1.17824728e+01 10 1.44266527e+01 -8.05372202e+00 -1.06910405e+00 | 1.44266527e+01 -8.05372202e+00 -1.06910405e+00 11 -3.32937446e+01 -7.85117844e+00 1.48029490e+01 | -3.32937446e+01 -7.85117844e+00 1.48029490e+01 12 -1.28273187e+01 7.26935373e+00 -1.95137220e+00 | -1.28273187e+01 7.26935373e+00 -1.95137220e+00 13 3.16944106e+01 8.63554673e+00 -1.17824728e+01 | 3.16944106e+01 8.63554673e+00 -1.17824728e+01 14 1.44266527e+01 -8.05372202e+00 -1.06910405e+00 | 1.44266527e+01 -8.05372202e+00 -1.06910405e+00 15 -3.32937446e+01 -7.85117844e+00 1.48029490e+01 | -3.32937446e+01 -7.85117844e+00 1.48029490e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Si, PBC = FTF (Configuration in file "config-OSi-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)) = -9.73642989325474 2^p V(r_1,...,r_N) = -9.736429893254712 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 -2.34939512e+00 2.21065936e-01 -7.81683960e+00 | -2.34939512e+00 2.21065936e-01 -7.81683960e+00 1 2.69858538e+01 9.67597379e+00 -3.60783237e+01 | 2.69858538e+01 9.67597379e+00 -3.60783237e+01 2 4.57581627e+00 4.10333769e+00 1.09688336e+01 | 4.57581627e+00 4.10333769e+00 1.09688336e+01 3 -2.92122750e+01 -1.40003774e+01 3.29263296e+01 | -2.92122750e+01 -1.40003774e+01 3.29263296e+01 4 -2.34939512e+00 2.21065936e-01 -7.81683960e+00 | -2.34939512e+00 2.21065936e-01 -7.81683960e+00 5 2.69858538e+01 9.67597379e+00 -3.60783237e+01 | 2.69858538e+01 9.67597379e+00 -3.60783237e+01 6 4.57581627e+00 4.10333769e+00 1.09688336e+01 | 4.57581627e+00 4.10333769e+00 1.09688336e+01 7 -2.92122750e+01 -1.40003774e+01 3.29263296e+01 | -2.92122750e+01 -1.40003774e+01 3.29263296e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Si, PBC = FFT (Configuration in file "config-OSi-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4.8032576200500205 2^p V(r_1,...,r_N) = 4.8032576200500285 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 -9.55834463e+00 -6.57394301e+00 -1.02703531e+01 | -9.55834463e+00 -6.57394301e+00 -1.02703531e+01 1 6.74018341e+00 7.16606763e+00 8.60320356e+00 | 6.74018341e+00 7.16606763e+00 8.60320356e+00 2 6.33697581e+01 -4.96401692e+01 1.19331443e+01 | 6.33697581e+01 -4.96401692e+01 1.19331443e+01 3 -6.05515969e+01 4.90480446e+01 -1.02659947e+01 | -6.05515969e+01 4.90480446e+01 -1.02659947e+01 4 -9.55834463e+00 -6.57394301e+00 -1.02703531e+01 | -9.55834463e+00 -6.57394301e+00 -1.02703531e+01 5 6.74018341e+00 7.16606763e+00 8.60320356e+00 | 6.74018341e+00 7.16606763e+00 8.60320356e+00 6 6.33697581e+01 -4.96401692e+01 1.19331443e+01 | 6.33697581e+01 -4.96401692e+01 1.19331443e+01 7 -6.05515969e+01 4.90480446e+01 -1.02659947e+01 | -6.05515969e+01 4.90480446e+01 -1.02659947e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.