!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_MEAM_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_000 Supported species : Ag O Ta random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TTT (Configuration in file "config-Ag-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)) = 567.0580082677278 2^p V(r_1,...,r_N) = 567.0580082677278 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 5.85949147e+01 -5.49023192e+01 -9.62656188e-01 | 5.85949147e+01 -5.49023192e+01 -9.62656188e-01 1 -1.07176342e+02 -4.21566225e+01 8.68136390e+01 | -1.07176342e+02 -4.21566225e+01 8.68136390e+01 2 -7.80114327e+01 1.31796603e+02 -5.55595230e+01 | -7.80114327e+01 1.31796603e+02 -5.55595230e+01 3 1.26592861e+02 -3.47376610e+01 -3.02914598e+01 | 1.26592861e+02 -3.47376610e+01 -3.02914598e+01 4 5.85949147e+01 -5.49023192e+01 -9.62656188e-01 | 5.85949147e+01 -5.49023192e+01 -9.62656188e-01 5 -1.07176342e+02 -4.21566225e+01 8.68136390e+01 | -1.07176342e+02 -4.21566225e+01 8.68136390e+01 6 -7.80114327e+01 1.31796603e+02 -5.55595230e+01 | -7.80114327e+01 1.31796603e+02 -5.55595230e+01 7 1.26592861e+02 -3.47376610e+01 -3.02914598e+01 | 1.26592861e+02 -3.47376610e+01 -3.02914598e+01 8 5.85949147e+01 -5.49023192e+01 -9.62656188e-01 | 5.85949147e+01 -5.49023192e+01 -9.62656188e-01 9 -1.07176342e+02 -4.21566225e+01 8.68136390e+01 | -1.07176342e+02 -4.21566225e+01 8.68136390e+01 10 -7.80114327e+01 1.31796603e+02 -5.55595230e+01 | -7.80114327e+01 1.31796603e+02 -5.55595230e+01 11 1.26592861e+02 -3.47376610e+01 -3.02914598e+01 | 1.26592861e+02 -3.47376610e+01 -3.02914598e+01 12 5.85949147e+01 -5.49023192e+01 -9.62656188e-01 | 5.85949147e+01 -5.49023192e+01 -9.62656188e-01 13 -1.07176342e+02 -4.21566225e+01 8.68136390e+01 | -1.07176342e+02 -4.21566225e+01 8.68136390e+01 14 -7.80114327e+01 1.31796603e+02 -5.55595230e+01 | -7.80114327e+01 1.31796603e+02 -5.55595230e+01 15 1.26592861e+02 -3.47376610e+01 -3.02914598e+01 | 1.26592861e+02 -3.47376610e+01 -3.02914598e+01 16 5.85949147e+01 -5.49023192e+01 -9.62656188e-01 | 5.85949147e+01 -5.49023192e+01 -9.62656188e-01 17 -1.07176342e+02 -4.21566225e+01 8.68136390e+01 | -1.07176342e+02 -4.21566225e+01 8.68136390e+01 18 -7.80114327e+01 1.31796603e+02 -5.55595230e+01 | -7.80114327e+01 1.31796603e+02 -5.55595230e+01 19 1.26592861e+02 -3.47376610e+01 -3.02914598e+01 | 1.26592861e+02 -3.47376610e+01 -3.02914598e+01 20 5.85949147e+01 -5.49023192e+01 -9.62656188e-01 | 5.85949147e+01 -5.49023192e+01 -9.62656188e-01 21 -1.07176342e+02 -4.21566225e+01 8.68136390e+01 | -1.07176342e+02 -4.21566225e+01 8.68136390e+01 22 -7.80114327e+01 1.31796603e+02 -5.55595230e+01 | -7.80114327e+01 1.31796603e+02 -5.55595230e+01 23 1.26592861e+02 -3.47376610e+01 -3.02914598e+01 | 1.26592861e+02 -3.47376610e+01 -3.02914598e+01 24 5.85949147e+01 -5.49023192e+01 -9.62656188e-01 | 5.85949147e+01 -5.49023192e+01 -9.62656188e-01 25 -1.07176342e+02 -4.21566225e+01 8.68136390e+01 | -1.07176342e+02 -4.21566225e+01 8.68136390e+01 26 -7.80114327e+01 1.31796603e+02 -5.55595230e+01 | -7.80114327e+01 1.31796603e+02 -5.55595230e+01 27 1.26592861e+02 -3.47376610e+01 -3.02914598e+01 | 1.26592861e+02 -3.47376610e+01 -3.02914598e+01 28 5.85949147e+01 -5.49023192e+01 -9.62656188e-01 | 5.85949147e+01 -5.49023192e+01 -9.62656188e-01 29 -1.07176342e+02 -4.21566225e+01 8.68136390e+01 | -1.07176342e+02 -4.21566225e+01 8.68136390e+01 30 -7.80114327e+01 1.31796603e+02 -5.55595230e+01 | -7.80114327e+01 1.31796603e+02 -5.55595230e+01 31 1.26592861e+02 -3.47376610e+01 -3.02914598e+01 | 1.26592861e+02 -3.47376610e+01 -3.02914598e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TTF (Configuration in file "config-Ag-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)) = 255.28957188581217 2^p V(r_1,...,r_N) = 255.28957188581248 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 8.74232811e+01 1.43959663e+02 -7.43684241e+01 | 8.74232811e+01 1.43959663e+02 -7.43684241e+01 1 -1.34499661e+02 -6.08109746e+01 -9.69159683e+01 | -1.34499661e+02 -6.08109746e+01 -9.69159683e+01 2 -3.01082806e+01 -4.81500617e+01 4.65386426e+01 | -3.01082806e+01 -4.81500617e+01 4.65386426e+01 3 7.71846604e+01 -3.49986267e+01 1.24745750e+02 | 7.71846604e+01 -3.49986267e+01 1.24745750e+02 4 8.74232811e+01 1.43959663e+02 -7.43684241e+01 | 8.74232811e+01 1.43959663e+02 -7.43684241e+01 5 -1.34499661e+02 -6.08109746e+01 -9.69159683e+01 | -1.34499661e+02 -6.08109746e+01 -9.69159683e+01 6 -3.01082806e+01 -4.81500617e+01 4.65386426e+01 | -3.01082806e+01 -4.81500617e+01 4.65386426e+01 7 7.71846604e+01 -3.49986267e+01 1.24745750e+02 | 7.71846604e+01 -3.49986267e+01 1.24745750e+02 8 8.74232811e+01 1.43959663e+02 -7.43684241e+01 | 8.74232811e+01 1.43959663e+02 -7.43684241e+01 9 -1.34499661e+02 -6.08109746e+01 -9.69159683e+01 | -1.34499661e+02 -6.08109746e+01 -9.69159683e+01 10 -3.01082806e+01 -4.81500617e+01 4.65386426e+01 | -3.01082806e+01 -4.81500617e+01 4.65386426e+01 11 7.71846604e+01 -3.49986267e+01 1.24745750e+02 | 7.71846604e+01 -3.49986267e+01 1.24745750e+02 12 8.74232811e+01 1.43959663e+02 -7.43684241e+01 | 8.74232811e+01 1.43959663e+02 -7.43684241e+01 13 -1.34499661e+02 -6.08109746e+01 -9.69159683e+01 | -1.34499661e+02 -6.08109746e+01 -9.69159683e+01 14 -3.01082806e+01 -4.81500617e+01 4.65386426e+01 | -3.01082806e+01 -4.81500617e+01 4.65386426e+01 15 7.71846604e+01 -3.49986267e+01 1.24745750e+02 | 7.71846604e+01 -3.49986267e+01 1.24745750e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TFT (Configuration in file "config-Ag-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)) = 184.05058714721255 2^p V(r_1,...,r_N) = 184.05058714721218 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 6.08920173e+01 -5.19706257e+01 -5.13098753e+01 | 6.08920173e+01 -5.19706257e+01 -5.13098753e+01 1 -5.96302975e+01 3.53088391e+01 -9.75022688e+00 | -5.96302975e+01 3.53088391e+01 -9.75022688e+00 2 -9.15069368e+01 -5.86643938e+01 4.48458935e+01 | -9.15069368e+01 -5.86643938e+01 4.48458935e+01 3 9.02452170e+01 7.53261805e+01 1.62142087e+01 | 9.02452170e+01 7.53261805e+01 1.62142087e+01 4 6.08920173e+01 -5.19706257e+01 -5.13098753e+01 | 6.08920173e+01 -5.19706257e+01 -5.13098753e+01 5 -5.96302975e+01 3.53088391e+01 -9.75022688e+00 | -5.96302975e+01 3.53088391e+01 -9.75022688e+00 6 -9.15069368e+01 -5.86643938e+01 4.48458935e+01 | -9.15069368e+01 -5.86643938e+01 4.48458935e+01 7 9.02452170e+01 7.53261805e+01 1.62142087e+01 | 9.02452170e+01 7.53261805e+01 1.62142087e+01 8 6.08920173e+01 -5.19706257e+01 -5.13098753e+01 | 6.08920173e+01 -5.19706257e+01 -5.13098753e+01 9 -5.96302975e+01 3.53088391e+01 -9.75022688e+00 | -5.96302975e+01 3.53088391e+01 -9.75022688e+00 10 -9.15069368e+01 -5.86643938e+01 4.48458935e+01 | -9.15069368e+01 -5.86643938e+01 4.48458935e+01 11 9.02452170e+01 7.53261805e+01 1.62142087e+01 | 9.02452170e+01 7.53261805e+01 1.62142087e+01 12 6.08920173e+01 -5.19706257e+01 -5.13098753e+01 | 6.08920173e+01 -5.19706257e+01 -5.13098753e+01 13 -5.96302975e+01 3.53088391e+01 -9.75022688e+00 | -5.96302975e+01 3.53088391e+01 -9.75022688e+00 14 -9.15069368e+01 -5.86643938e+01 4.48458935e+01 | -9.15069368e+01 -5.86643938e+01 4.48458935e+01 15 9.02452170e+01 7.53261805e+01 1.62142087e+01 | 9.02452170e+01 7.53261805e+01 1.62142087e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TFF (Configuration in file "config-Ag-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)) = 73.97221158476952 2^p V(r_1,...,r_N) = 73.97221158476943 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 5.67698669e+01 -7.20749159e+01 -4.84001904e+01 | 5.67698669e+01 -7.20749159e+01 -4.84001904e+01 1 -4.52743854e+01 8.59265479e+01 -5.28508575e+01 | -4.52743854e+01 8.59265479e+01 -5.28508575e+01 2 -4.38889235e+01 -6.39832859e+01 7.55090366e+01 | -4.38889235e+01 -6.39832859e+01 7.55090366e+01 3 3.23934420e+01 5.01316538e+01 2.57420113e+01 | 3.23934420e+01 5.01316538e+01 2.57420113e+01 4 5.67698669e+01 -7.20749159e+01 -4.84001904e+01 | 5.67698669e+01 -7.20749159e+01 -4.84001904e+01 5 -4.52743854e+01 8.59265479e+01 -5.28508575e+01 | -4.52743854e+01 8.59265479e+01 -5.28508575e+01 6 -4.38889235e+01 -6.39832859e+01 7.55090366e+01 | -4.38889235e+01 -6.39832859e+01 7.55090366e+01 7 3.23934420e+01 5.01316538e+01 2.57420113e+01 | 3.23934420e+01 5.01316538e+01 2.57420113e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = FTT (Configuration in file "config-Ag-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)) = 214.92743221779915 2^p V(r_1,...,r_N) = 214.92743221779892 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 -4.48227710e+01 -3.07295457e+01 -3.91376007e+01 | -4.48227710e+01 -3.07295457e+01 -3.91376007e+01 1 4.25751142e+01 -9.52274759e+01 8.84011533e+01 | 4.25751142e+01 -9.52274759e+01 8.84011533e+01 2 3.81766255e+01 1.00038769e+02 -9.61927948e+01 | 3.81766255e+01 1.00038769e+02 -9.61927948e+01 3 -3.59289687e+01 2.59182530e+01 4.69292422e+01 | -3.59289687e+01 2.59182530e+01 4.69292422e+01 4 -4.48227710e+01 -3.07295457e+01 -3.91376007e+01 | -4.48227710e+01 -3.07295457e+01 -3.91376007e+01 5 4.25751142e+01 -9.52274759e+01 8.84011533e+01 | 4.25751142e+01 -9.52274759e+01 8.84011533e+01 6 3.81766255e+01 1.00038769e+02 -9.61927948e+01 | 3.81766255e+01 1.00038769e+02 -9.61927948e+01 7 -3.59289687e+01 2.59182530e+01 4.69292422e+01 | -3.59289687e+01 2.59182530e+01 4.69292422e+01 8 -4.48227710e+01 -3.07295457e+01 -3.91376007e+01 | -4.48227710e+01 -3.07295457e+01 -3.91376007e+01 9 4.25751142e+01 -9.52274759e+01 8.84011533e+01 | 4.25751142e+01 -9.52274759e+01 8.84011533e+01 10 3.81766255e+01 1.00038769e+02 -9.61927948e+01 | 3.81766255e+01 1.00038769e+02 -9.61927948e+01 11 -3.59289687e+01 2.59182530e+01 4.69292422e+01 | -3.59289687e+01 2.59182530e+01 4.69292422e+01 12 -4.48227710e+01 -3.07295457e+01 -3.91376007e+01 | -4.48227710e+01 -3.07295457e+01 -3.91376007e+01 13 4.25751142e+01 -9.52274759e+01 8.84011533e+01 | 4.25751142e+01 -9.52274759e+01 8.84011533e+01 14 3.81766255e+01 1.00038769e+02 -9.61927948e+01 | 3.81766255e+01 1.00038769e+02 -9.61927948e+01 15 -3.59289687e+01 2.59182530e+01 4.69292422e+01 | -3.59289687e+01 2.59182530e+01 4.69292422e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = FTF (Configuration in file "config-Ag-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)) = 99.68878187621571 2^p V(r_1,...,r_N) = 99.68878187621578 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 -4.36521055e+01 -1.90968847e+01 -6.16741821e+01 | -4.36521055e+01 -1.90968847e+01 -6.16741821e+01 1 5.79491242e+01 -5.73289856e+01 -1.13296773e+02 | 5.79491242e+01 -5.73289856e+01 -1.13296773e+02 2 5.81091675e+01 3.10567112e+01 9.76218007e+01 | 5.81091675e+01 3.10567112e+01 9.76218007e+01 3 -7.24061861e+01 4.53691591e+01 7.73491543e+01 | -7.24061861e+01 4.53691591e+01 7.73491543e+01 4 -4.36521055e+01 -1.90968847e+01 -6.16741821e+01 | -4.36521055e+01 -1.90968847e+01 -6.16741821e+01 5 5.79491242e+01 -5.73289856e+01 -1.13296773e+02 | 5.79491242e+01 -5.73289856e+01 -1.13296773e+02 6 5.81091675e+01 3.10567112e+01 9.76218007e+01 | 5.81091675e+01 3.10567112e+01 9.76218007e+01 7 -7.24061861e+01 4.53691591e+01 7.73491543e+01 | -7.24061861e+01 4.53691591e+01 7.73491543e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = FFT (Configuration in file "config-Ag-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)) = 31.51433105944167 2^p V(r_1,...,r_N) = 31.51433105944168 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 -2.09074543e+01 -3.25575297e+01 2.08857919e+01 | -2.09074543e+01 -3.25575297e+01 2.08857919e+01 1 1.91755735e+01 5.18669260e+01 -3.60546922e+01 | 1.91755735e+01 5.18669260e+01 -3.60546922e+01 2 1.87555179e+01 -4.90558017e+01 2.42149912e+01 | 1.87555179e+01 -4.90558017e+01 2.42149912e+01 3 -1.70236372e+01 2.97464053e+01 -9.04609091e+00 | -1.70236372e+01 2.97464053e+01 -9.04609091e+00 4 -2.09074543e+01 -3.25575297e+01 2.08857919e+01 | -2.09074543e+01 -3.25575297e+01 2.08857919e+01 5 1.91755735e+01 5.18669260e+01 -3.60546922e+01 | 1.91755735e+01 5.18669260e+01 -3.60546922e+01 6 1.87555179e+01 -4.90558017e+01 2.42149912e+01 | 1.87555179e+01 -4.90558017e+01 2.42149912e+01 7 -1.70236372e+01 2.97464053e+01 -9.04609091e+00 | -1.70236372e+01 2.97464053e+01 -9.04609091e+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)) = -30.827862149216525 2^p V(r_1,...,r_N) = -30.827862149216532 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 -1.23492364e+00 1.50569541e+00 2.22211704e+00 | -1.23492364e+00 1.50569541e+00 2.22211704e+00 1 1.21193613e+00 -1.31959667e-01 -1.83071379e+00 | 1.21193613e+00 -1.31959667e-01 -1.83071379e+00 2 1.26929136e+00 -7.85068118e-01 -2.16534660e-01 | 1.26929136e+00 -7.85068118e-01 -2.16534660e-01 3 -1.24630384e+00 -5.88667624e-01 -1.74868592e-01 | -1.24630384e+00 -5.88667624e-01 -1.74868592e-01 4 -1.23492364e+00 1.50569541e+00 2.22211704e+00 | -1.23492364e+00 1.50569541e+00 2.22211704e+00 5 1.21193613e+00 -1.31959667e-01 -1.83071379e+00 | 1.21193613e+00 -1.31959667e-01 -1.83071379e+00 6 1.26929136e+00 -7.85068118e-01 -2.16534660e-01 | 1.26929136e+00 -7.85068118e-01 -2.16534660e-01 7 -1.24630384e+00 -5.88667624e-01 -1.74868592e-01 | -1.24630384e+00 -5.88667624e-01 -1.74868592e-01 8 -1.23492364e+00 1.50569541e+00 2.22211704e+00 | -1.23492364e+00 1.50569541e+00 2.22211704e+00 9 1.21193613e+00 -1.31959667e-01 -1.83071379e+00 | 1.21193613e+00 -1.31959667e-01 -1.83071379e+00 10 1.26929136e+00 -7.85068118e-01 -2.16534660e-01 | 1.26929136e+00 -7.85068118e-01 -2.16534660e-01 11 -1.24630384e+00 -5.88667624e-01 -1.74868592e-01 | -1.24630384e+00 -5.88667624e-01 -1.74868592e-01 12 -1.23492364e+00 1.50569541e+00 2.22211704e+00 | -1.23492364e+00 1.50569541e+00 2.22211704e+00 13 1.21193613e+00 -1.31959667e-01 -1.83071379e+00 | 1.21193613e+00 -1.31959667e-01 -1.83071379e+00 14 1.26929136e+00 -7.85068118e-01 -2.16534660e-01 | 1.26929136e+00 -7.85068118e-01 -2.16534660e-01 15 -1.24630384e+00 -5.88667624e-01 -1.74868592e-01 | -1.24630384e+00 -5.88667624e-01 -1.74868592e-01 16 -1.23492364e+00 1.50569541e+00 2.22211704e+00 | -1.23492364e+00 1.50569541e+00 2.22211704e+00 17 1.21193613e+00 -1.31959667e-01 -1.83071379e+00 | 1.21193613e+00 -1.31959667e-01 -1.83071379e+00 18 1.26929136e+00 -7.85068118e-01 -2.16534660e-01 | 1.26929136e+00 -7.85068118e-01 -2.16534660e-01 19 -1.24630384e+00 -5.88667624e-01 -1.74868592e-01 | -1.24630384e+00 -5.88667624e-01 -1.74868592e-01 20 -1.23492364e+00 1.50569541e+00 2.22211704e+00 | -1.23492364e+00 1.50569541e+00 2.22211704e+00 21 1.21193613e+00 -1.31959667e-01 -1.83071379e+00 | 1.21193613e+00 -1.31959667e-01 -1.83071379e+00 22 1.26929136e+00 -7.85068118e-01 -2.16534660e-01 | 1.26929136e+00 -7.85068118e-01 -2.16534660e-01 23 -1.24630384e+00 -5.88667624e-01 -1.74868592e-01 | -1.24630384e+00 -5.88667624e-01 -1.74868592e-01 24 -1.23492364e+00 1.50569541e+00 2.22211704e+00 | -1.23492364e+00 1.50569541e+00 2.22211704e+00 25 1.21193613e+00 -1.31959667e-01 -1.83071379e+00 | 1.21193613e+00 -1.31959667e-01 -1.83071379e+00 26 1.26929136e+00 -7.85068118e-01 -2.16534660e-01 | 1.26929136e+00 -7.85068118e-01 -2.16534660e-01 27 -1.24630384e+00 -5.88667624e-01 -1.74868592e-01 | -1.24630384e+00 -5.88667624e-01 -1.74868592e-01 28 -1.23492364e+00 1.50569541e+00 2.22211704e+00 | -1.23492364e+00 1.50569541e+00 2.22211704e+00 29 1.21193613e+00 -1.31959667e-01 -1.83071379e+00 | 1.21193613e+00 -1.31959667e-01 -1.83071379e+00 30 1.26929136e+00 -7.85068118e-01 -2.16534660e-01 | 1.26929136e+00 -7.85068118e-01 -2.16534660e-01 31 -1.24630384e+00 -5.88667624e-01 -1.74868592e-01 | -1.24630384e+00 -5.88667624e-01 -1.74868592e-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)) = -20.016208684195597 2^p V(r_1,...,r_N) = -20.01620868419558 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 1.68758712e-01 -1.12815301e+00 -6.72079271e-01 | 1.68758712e-01 -1.12815301e+00 -6.72079271e-01 1 1.73527830e+00 -2.67428659e+00 -1.11186043e+00 | 1.73527830e+00 -2.67428659e+00 -1.11186043e+00 2 3.98201700e-01 -6.64365298e-01 3.13707595e+00 | 3.98201700e-01 -6.64365298e-01 3.13707595e+00 3 -2.30223872e+00 4.46680490e+00 -1.35313624e+00 | -2.30223872e+00 4.46680490e+00 -1.35313624e+00 4 1.68758712e-01 -1.12815301e+00 -6.72079271e-01 | 1.68758712e-01 -1.12815301e+00 -6.72079271e-01 5 1.73527830e+00 -2.67428659e+00 -1.11186043e+00 | 1.73527830e+00 -2.67428659e+00 -1.11186043e+00 6 3.98201700e-01 -6.64365298e-01 3.13707595e+00 | 3.98201700e-01 -6.64365298e-01 3.13707595e+00 7 -2.30223872e+00 4.46680490e+00 -1.35313624e+00 | -2.30223872e+00 4.46680490e+00 -1.35313624e+00 8 1.68758712e-01 -1.12815301e+00 -6.72079271e-01 | 1.68758712e-01 -1.12815301e+00 -6.72079271e-01 9 1.73527830e+00 -2.67428659e+00 -1.11186043e+00 | 1.73527830e+00 -2.67428659e+00 -1.11186043e+00 10 3.98201700e-01 -6.64365298e-01 3.13707595e+00 | 3.98201700e-01 -6.64365298e-01 3.13707595e+00 11 -2.30223872e+00 4.46680490e+00 -1.35313624e+00 | -2.30223872e+00 4.46680490e+00 -1.35313624e+00 12 1.68758712e-01 -1.12815301e+00 -6.72079271e-01 | 1.68758712e-01 -1.12815301e+00 -6.72079271e-01 13 1.73527830e+00 -2.67428659e+00 -1.11186043e+00 | 1.73527830e+00 -2.67428659e+00 -1.11186043e+00 14 3.98201700e-01 -6.64365298e-01 3.13707595e+00 | 3.98201700e-01 -6.64365298e-01 3.13707595e+00 15 -2.30223872e+00 4.46680490e+00 -1.35313624e+00 | -2.30223872e+00 4.46680490e+00 -1.35313624e+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)) = -20.63049135375377 2^p V(r_1,...,r_N) = -20.630491353753786 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 -4.35778802e+00 1.40609196e+00 -2.08309158e+00 | -4.35778802e+00 1.40609196e+00 -2.08309158e+00 1 -4.94214408e-01 5.31605979e-01 -2.69243445e+00 | -4.94214408e-01 5.31605979e-01 -2.69243445e+00 2 4.15239328e+00 -2.98298113e+00 2.17191402e+00 | 4.15239328e+00 -2.98298113e+00 2.17191402e+00 3 6.99609143e-01 1.04528319e+00 2.60361202e+00 | 6.99609143e-01 1.04528319e+00 2.60361202e+00 4 -4.35778802e+00 1.40609196e+00 -2.08309158e+00 | -4.35778802e+00 1.40609196e+00 -2.08309158e+00 5 -4.94214408e-01 5.31605979e-01 -2.69243445e+00 | -4.94214408e-01 5.31605979e-01 -2.69243445e+00 6 4.15239328e+00 -2.98298113e+00 2.17191402e+00 | 4.15239328e+00 -2.98298113e+00 2.17191402e+00 7 6.99609143e-01 1.04528319e+00 2.60361202e+00 | 6.99609143e-01 1.04528319e+00 2.60361202e+00 8 -4.35778802e+00 1.40609196e+00 -2.08309158e+00 | -4.35778802e+00 1.40609196e+00 -2.08309158e+00 9 -4.94214408e-01 5.31605979e-01 -2.69243445e+00 | -4.94214408e-01 5.31605979e-01 -2.69243445e+00 10 4.15239328e+00 -2.98298113e+00 2.17191402e+00 | 4.15239328e+00 -2.98298113e+00 2.17191402e+00 11 6.99609143e-01 1.04528319e+00 2.60361202e+00 | 6.99609143e-01 1.04528319e+00 2.60361202e+00 12 -4.35778802e+00 1.40609196e+00 -2.08309158e+00 | -4.35778802e+00 1.40609196e+00 -2.08309158e+00 13 -4.94214408e-01 5.31605979e-01 -2.69243445e+00 | -4.94214408e-01 5.31605979e-01 -2.69243445e+00 14 4.15239328e+00 -2.98298113e+00 2.17191402e+00 | 4.15239328e+00 -2.98298113e+00 2.17191402e+00 15 6.99609143e-01 1.04528319e+00 2.60361202e+00 | 6.99609143e-01 1.04528319e+00 2.60361202e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -8.303792476191095 2^p V(r_1,...,r_N) = -8.303792476191092 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 1.70725178e+00 2.89864802e-01 1.55356969e+00 | 1.70725178e+00 2.89864802e-01 1.55356969e+00 1 -8.12853060e-01 -1.96552158e+00 1.34444901e+00 | -8.12853060e-01 -1.96552158e+00 1.34444901e+00 2 -1.44492926e+00 2.26244933e+00 -2.23982002e+00 | -1.44492926e+00 2.26244933e+00 -2.23982002e+00 3 5.50530536e-01 -5.86792552e-01 -6.58198679e-01 | 5.50530536e-01 -5.86792552e-01 -6.58198679e-01 4 1.70725178e+00 2.89864802e-01 1.55356969e+00 | 1.70725178e+00 2.89864802e-01 1.55356969e+00 5 -8.12853060e-01 -1.96552158e+00 1.34444901e+00 | -8.12853060e-01 -1.96552158e+00 1.34444901e+00 6 -1.44492926e+00 2.26244933e+00 -2.23982002e+00 | -1.44492926e+00 2.26244933e+00 -2.23982002e+00 7 5.50530536e-01 -5.86792552e-01 -6.58198679e-01 | 5.50530536e-01 -5.86792552e-01 -6.58198679e-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)) = -15.158008413447277 2^p V(r_1,...,r_N) = -15.158008413447275 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 1.16677250e+00 8.63582443e-01 1.01878668e+00 | 1.16677250e+00 8.63582443e-01 1.01878668e+00 1 -1.24120695e+00 -5.05833822e-01 7.24577606e-01 | -1.24120695e+00 -5.05833822e-01 7.24577606e-01 2 -1.13057387e+00 -2.01012235e-01 -1.22826559e+00 | -1.13057387e+00 -2.01012235e-01 -1.22826559e+00 3 1.20500832e+00 -1.56736386e-01 -5.15098697e-01 | 1.20500832e+00 -1.56736386e-01 -5.15098697e-01 4 1.16677250e+00 8.63582443e-01 1.01878668e+00 | 1.16677250e+00 8.63582443e-01 1.01878668e+00 5 -1.24120695e+00 -5.05833822e-01 7.24577606e-01 | -1.24120695e+00 -5.05833822e-01 7.24577606e-01 6 -1.13057387e+00 -2.01012235e-01 -1.22826559e+00 | -1.13057387e+00 -2.01012235e-01 -1.22826559e+00 7 1.20500832e+00 -1.56736386e-01 -5.15098697e-01 | 1.20500832e+00 -1.56736386e-01 -5.15098697e-01 8 1.16677250e+00 8.63582443e-01 1.01878668e+00 | 1.16677250e+00 8.63582443e-01 1.01878668e+00 9 -1.24120695e+00 -5.05833822e-01 7.24577606e-01 | -1.24120695e+00 -5.05833822e-01 7.24577606e-01 10 -1.13057387e+00 -2.01012235e-01 -1.22826559e+00 | -1.13057387e+00 -2.01012235e-01 -1.22826559e+00 11 1.20500832e+00 -1.56736386e-01 -5.15098697e-01 | 1.20500832e+00 -1.56736386e-01 -5.15098697e-01 12 1.16677250e+00 8.63582443e-01 1.01878668e+00 | 1.16677250e+00 8.63582443e-01 1.01878668e+00 13 -1.24120695e+00 -5.05833822e-01 7.24577606e-01 | -1.24120695e+00 -5.05833822e-01 7.24577606e-01 14 -1.13057387e+00 -2.01012235e-01 -1.22826559e+00 | -1.13057387e+00 -2.01012235e-01 -1.22826559e+00 15 1.20500832e+00 -1.56736386e-01 -5.15098697e-01 | 1.20500832e+00 -1.56736386e-01 -5.15098697e-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)) = -8.916558690481283 2^p V(r_1,...,r_N) = -8.916558690481283 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 1.76290748e+00 2.17253897e+00 3.72327552e+00 | 1.76290748e+00 2.17253897e+00 3.72327552e+00 1 -9.40807107e-01 1.21116317e+00 1.46290210e+00 | -9.40807107e-01 1.21116317e+00 1.46290210e+00 2 -1.09037313e+00 -1.48235921e+00 -2.46190326e+00 | -1.09037313e+00 -1.48235921e+00 -2.46190326e+00 3 2.68272749e-01 -1.90134293e+00 -2.72427436e+00 | 2.68272749e-01 -1.90134293e+00 -2.72427436e+00 4 1.76290748e+00 2.17253897e+00 3.72327552e+00 | 1.76290748e+00 2.17253897e+00 3.72327552e+00 5 -9.40807107e-01 1.21116317e+00 1.46290210e+00 | -9.40807107e-01 1.21116317e+00 1.46290210e+00 6 -1.09037313e+00 -1.48235921e+00 -2.46190326e+00 | -1.09037313e+00 -1.48235921e+00 -2.46190326e+00 7 2.68272749e-01 -1.90134293e+00 -2.72427436e+00 | 2.68272749e-01 -1.90134293e+00 -2.72427436e+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)) = -10.309556139701625 2^p V(r_1,...,r_N) = -10.309556139701623 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 2.33325197e+00 6.38084941e-01 1.74785399e+00 | 2.33325197e+00 6.38084941e-01 1.74785399e+00 1 -7.75840223e-01 -1.25584651e+00 -4.43759254e-01 | -7.75840223e-01 -1.25584651e+00 -4.43759254e-01 2 -3.58200438e+00 1.41586110e+00 -2.27542567e+00 | -3.58200438e+00 1.41586110e+00 -2.27542567e+00 3 2.02459264e+00 -7.98099526e-01 9.71330937e-01 | 2.02459264e+00 -7.98099526e-01 9.71330937e-01 4 2.33325197e+00 6.38084941e-01 1.74785399e+00 | 2.33325197e+00 6.38084941e-01 1.74785399e+00 5 -7.75840223e-01 -1.25584651e+00 -4.43759254e-01 | -7.75840223e-01 -1.25584651e+00 -4.43759254e-01 6 -3.58200438e+00 1.41586110e+00 -2.27542567e+00 | -3.58200438e+00 1.41586110e+00 -2.27542567e+00 7 2.02459264e+00 -7.98099526e-01 9.71330937e-01 | 2.02459264e+00 -7.98099526e-01 9.71330937e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = TTT (Configuration in file "config-Ta-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)) = 734.5434419864482 2^p V(r_1,...,r_N) = 734.5434419864472 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 9.41913387e+01 2.64012842e+01 8.67226536e+00 | 9.41913387e+01 2.64012842e+01 8.67226536e+00 1 -1.35425500e+02 -2.63035344e+01 1.03403544e+02 | -1.35425500e+02 -2.63035344e+01 1.03403544e+02 2 -1.03454162e+02 -2.11425375e+01 -8.63386654e+00 | -1.03454162e+02 -2.11425375e+01 -8.63386654e+00 3 1.44688323e+02 2.10447878e+01 -1.03441943e+02 | 1.44688323e+02 2.10447878e+01 -1.03441943e+02 4 9.41913387e+01 2.64012842e+01 8.67226536e+00 | 9.41913387e+01 2.64012842e+01 8.67226536e+00 5 -1.35425500e+02 -2.63035344e+01 1.03403544e+02 | -1.35425500e+02 -2.63035344e+01 1.03403544e+02 6 -1.03454162e+02 -2.11425375e+01 -8.63386654e+00 | -1.03454162e+02 -2.11425375e+01 -8.63386654e+00 7 1.44688323e+02 2.10447878e+01 -1.03441943e+02 | 1.44688323e+02 2.10447878e+01 -1.03441943e+02 8 9.41913387e+01 2.64012842e+01 8.67226536e+00 | 9.41913387e+01 2.64012842e+01 8.67226536e+00 9 -1.35425500e+02 -2.63035344e+01 1.03403544e+02 | -1.35425500e+02 -2.63035344e+01 1.03403544e+02 10 -1.03454162e+02 -2.11425375e+01 -8.63386654e+00 | -1.03454162e+02 -2.11425375e+01 -8.63386654e+00 11 1.44688323e+02 2.10447878e+01 -1.03441943e+02 | 1.44688323e+02 2.10447878e+01 -1.03441943e+02 12 9.41913387e+01 2.64012842e+01 8.67226536e+00 | 9.41913387e+01 2.64012842e+01 8.67226536e+00 13 -1.35425500e+02 -2.63035344e+01 1.03403544e+02 | -1.35425500e+02 -2.63035344e+01 1.03403544e+02 14 -1.03454162e+02 -2.11425375e+01 -8.63386654e+00 | -1.03454162e+02 -2.11425375e+01 -8.63386654e+00 15 1.44688323e+02 2.10447878e+01 -1.03441943e+02 | 1.44688323e+02 2.10447878e+01 -1.03441943e+02 16 9.41913387e+01 2.64012842e+01 8.67226536e+00 | 9.41913387e+01 2.64012842e+01 8.67226536e+00 17 -1.35425500e+02 -2.63035344e+01 1.03403544e+02 | -1.35425500e+02 -2.63035344e+01 1.03403544e+02 18 -1.03454162e+02 -2.11425375e+01 -8.63386654e+00 | -1.03454162e+02 -2.11425375e+01 -8.63386654e+00 19 1.44688323e+02 2.10447878e+01 -1.03441943e+02 | 1.44688323e+02 2.10447878e+01 -1.03441943e+02 20 9.41913387e+01 2.64012842e+01 8.67226536e+00 | 9.41913387e+01 2.64012842e+01 8.67226536e+00 21 -1.35425500e+02 -2.63035344e+01 1.03403544e+02 | -1.35425500e+02 -2.63035344e+01 1.03403544e+02 22 -1.03454162e+02 -2.11425375e+01 -8.63386654e+00 | -1.03454162e+02 -2.11425375e+01 -8.63386654e+00 23 1.44688323e+02 2.10447878e+01 -1.03441943e+02 | 1.44688323e+02 2.10447878e+01 -1.03441943e+02 24 9.41913387e+01 2.64012842e+01 8.67226536e+00 | 9.41913387e+01 2.64012842e+01 8.67226536e+00 25 -1.35425500e+02 -2.63035344e+01 1.03403544e+02 | -1.35425500e+02 -2.63035344e+01 1.03403544e+02 26 -1.03454162e+02 -2.11425375e+01 -8.63386654e+00 | -1.03454162e+02 -2.11425375e+01 -8.63386654e+00 27 1.44688323e+02 2.10447878e+01 -1.03441943e+02 | 1.44688323e+02 2.10447878e+01 -1.03441943e+02 28 9.41913387e+01 2.64012842e+01 8.67226536e+00 | 9.41913387e+01 2.64012842e+01 8.67226536e+00 29 -1.35425500e+02 -2.63035344e+01 1.03403544e+02 | -1.35425500e+02 -2.63035344e+01 1.03403544e+02 30 -1.03454162e+02 -2.11425375e+01 -8.63386654e+00 | -1.03454162e+02 -2.11425375e+01 -8.63386654e+00 31 1.44688323e+02 2.10447878e+01 -1.03441943e+02 | 1.44688323e+02 2.10447878e+01 -1.03441943e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = TTF (Configuration in file "config-Ta-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)) = 158.912267982754 2^p V(r_1,...,r_N) = 158.91226798275383 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 -3.56038213e+00 -5.60976150e+01 -4.87427119e+01 | -3.56038213e+00 -5.60976150e+01 -4.87427119e+01 1 9.96861734e+00 3.89524478e+01 -6.28375553e+01 | 9.96861734e+00 3.89524478e+01 -6.28375553e+01 2 -1.19296081e+01 -1.34912145e+01 3.86448465e+01 | -1.19296081e+01 -1.34912145e+01 3.86448465e+01 3 5.52137289e+00 3.06363817e+01 7.29354207e+01 | 5.52137289e+00 3.06363817e+01 7.29354207e+01 4 -3.56038213e+00 -5.60976150e+01 -4.87427119e+01 | -3.56038213e+00 -5.60976150e+01 -4.87427119e+01 5 9.96861734e+00 3.89524478e+01 -6.28375553e+01 | 9.96861734e+00 3.89524478e+01 -6.28375553e+01 6 -1.19296081e+01 -1.34912145e+01 3.86448465e+01 | -1.19296081e+01 -1.34912145e+01 3.86448465e+01 7 5.52137289e+00 3.06363817e+01 7.29354207e+01 | 5.52137289e+00 3.06363817e+01 7.29354207e+01 8 -3.56038213e+00 -5.60976150e+01 -4.87427119e+01 | -3.56038213e+00 -5.60976150e+01 -4.87427119e+01 9 9.96861734e+00 3.89524478e+01 -6.28375553e+01 | 9.96861734e+00 3.89524478e+01 -6.28375553e+01 10 -1.19296081e+01 -1.34912145e+01 3.86448465e+01 | -1.19296081e+01 -1.34912145e+01 3.86448465e+01 11 5.52137289e+00 3.06363817e+01 7.29354207e+01 | 5.52137289e+00 3.06363817e+01 7.29354207e+01 12 -3.56038213e+00 -5.60976150e+01 -4.87427119e+01 | -3.56038213e+00 -5.60976150e+01 -4.87427119e+01 13 9.96861734e+00 3.89524478e+01 -6.28375553e+01 | 9.96861734e+00 3.89524478e+01 -6.28375553e+01 14 -1.19296081e+01 -1.34912145e+01 3.86448465e+01 | -1.19296081e+01 -1.34912145e+01 3.86448465e+01 15 5.52137289e+00 3.06363817e+01 7.29354207e+01 | 5.52137289e+00 3.06363817e+01 7.29354207e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = TFT (Configuration in file "config-Ta-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)) = 137.63405630803598 2^p V(r_1,...,r_N) = 137.6340563080361 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 2.73322026e+01 -3.67737717e+01 -3.08114903e+01 | 2.73322026e+01 -3.67737717e+01 -3.08114903e+01 1 2.44702298e+00 3.57505782e+01 -2.70492047e+01 | 2.44702298e+00 3.57505782e+01 -2.70492047e+01 2 -1.60581217e+01 -7.24377189e+01 3.77452463e+00 | -1.60581217e+01 -7.24377189e+01 3.77452463e+00 3 -1.37211039e+01 7.34609123e+01 5.40861703e+01 | -1.37211039e+01 7.34609123e+01 5.40861703e+01 4 2.73322026e+01 -3.67737717e+01 -3.08114903e+01 | 2.73322026e+01 -3.67737717e+01 -3.08114903e+01 5 2.44702298e+00 3.57505782e+01 -2.70492047e+01 | 2.44702298e+00 3.57505782e+01 -2.70492047e+01 6 -1.60581217e+01 -7.24377189e+01 3.77452463e+00 | -1.60581217e+01 -7.24377189e+01 3.77452463e+00 7 -1.37211039e+01 7.34609123e+01 5.40861703e+01 | -1.37211039e+01 7.34609123e+01 5.40861703e+01 8 2.73322026e+01 -3.67737717e+01 -3.08114903e+01 | 2.73322026e+01 -3.67737717e+01 -3.08114903e+01 9 2.44702298e+00 3.57505782e+01 -2.70492047e+01 | 2.44702298e+00 3.57505782e+01 -2.70492047e+01 10 -1.60581217e+01 -7.24377189e+01 3.77452463e+00 | -1.60581217e+01 -7.24377189e+01 3.77452463e+00 11 -1.37211039e+01 7.34609123e+01 5.40861703e+01 | -1.37211039e+01 7.34609123e+01 5.40861703e+01 12 2.73322026e+01 -3.67737717e+01 -3.08114903e+01 | 2.73322026e+01 -3.67737717e+01 -3.08114903e+01 13 2.44702298e+00 3.57505782e+01 -2.70492047e+01 | 2.44702298e+00 3.57505782e+01 -2.70492047e+01 14 -1.60581217e+01 -7.24377189e+01 3.77452463e+00 | -1.60581217e+01 -7.24377189e+01 3.77452463e+00 15 -1.37211039e+01 7.34609123e+01 5.40861703e+01 | -1.37211039e+01 7.34609123e+01 5.40861703e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = TFF (Configuration in file "config-Ta-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)) = 102.6887883319812 2^p V(r_1,...,r_N) = 102.68878833198121 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 9.13258812e+01 -1.75629257e+01 -8.34054270e+01 | 9.13258812e+01 -1.75629257e+01 -8.34054270e+01 1 -3.75512225e+01 1.11589350e+02 -1.35679521e+02 | -3.75512225e+01 1.11589350e+02 -1.35679521e+02 2 -9.58485382e+01 -1.20403662e+02 1.77539201e+02 | -9.58485382e+01 -1.20403662e+02 1.77539201e+02 3 4.20738796e+01 2.63772375e+01 4.15457468e+01 | 4.20738796e+01 2.63772375e+01 4.15457468e+01 4 9.13258812e+01 -1.75629257e+01 -8.34054270e+01 | 9.13258812e+01 -1.75629257e+01 -8.34054270e+01 5 -3.75512225e+01 1.11589350e+02 -1.35679521e+02 | -3.75512225e+01 1.11589350e+02 -1.35679521e+02 6 -9.58485382e+01 -1.20403662e+02 1.77539201e+02 | -9.58485382e+01 -1.20403662e+02 1.77539201e+02 7 4.20738796e+01 2.63772375e+01 4.15457468e+01 | 4.20738796e+01 2.63772375e+01 4.15457468e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = FTT (Configuration in file "config-Ta-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)) = 489.56171748855866 2^p V(r_1,...,r_N) = 489.56171748855945 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 -2.28817418e+02 6.88830407e+01 -2.85246562e+02 | -2.28817418e+02 6.88830407e+01 -2.85246562e+02 1 1.75696166e+02 6.46447066e+00 -1.48319362e+02 | 1.75696166e+02 6.46447066e+00 -1.48319362e+02 2 2.10784384e+02 -9.05872425e+01 2.74155906e+02 | 2.10784384e+02 -9.05872425e+01 2.74155906e+02 3 -1.57663132e+02 1.52397311e+01 1.59410017e+02 | -1.57663132e+02 1.52397311e+01 1.59410017e+02 4 -2.28817418e+02 6.88830407e+01 -2.85246562e+02 | -2.28817418e+02 6.88830407e+01 -2.85246562e+02 5 1.75696166e+02 6.46447066e+00 -1.48319362e+02 | 1.75696166e+02 6.46447066e+00 -1.48319362e+02 6 2.10784384e+02 -9.05872425e+01 2.74155906e+02 | 2.10784384e+02 -9.05872425e+01 2.74155906e+02 7 -1.57663132e+02 1.52397311e+01 1.59410017e+02 | -1.57663132e+02 1.52397311e+01 1.59410017e+02 8 -2.28817418e+02 6.88830407e+01 -2.85246562e+02 | -2.28817418e+02 6.88830407e+01 -2.85246562e+02 9 1.75696166e+02 6.46447066e+00 -1.48319362e+02 | 1.75696166e+02 6.46447066e+00 -1.48319362e+02 10 2.10784384e+02 -9.05872425e+01 2.74155906e+02 | 2.10784384e+02 -9.05872425e+01 2.74155906e+02 11 -1.57663132e+02 1.52397311e+01 1.59410017e+02 | -1.57663132e+02 1.52397311e+01 1.59410017e+02 12 -2.28817418e+02 6.88830407e+01 -2.85246562e+02 | -2.28817418e+02 6.88830407e+01 -2.85246562e+02 13 1.75696166e+02 6.46447066e+00 -1.48319362e+02 | 1.75696166e+02 6.46447066e+00 -1.48319362e+02 14 2.10784384e+02 -9.05872425e+01 2.74155906e+02 | 2.10784384e+02 -9.05872425e+01 2.74155906e+02 15 -1.57663132e+02 1.52397311e+01 1.59410017e+02 | -1.57663132e+02 1.52397311e+01 1.59410017e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = FTF (Configuration in file "config-Ta-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)) = 6.256653966322288 2^p V(r_1,...,r_N) = 6.256653966322257 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 -2.69273525e+01 -4.68445029e+01 -2.08924770e+01 | -2.69273525e+01 -4.68445029e+01 -2.08924770e+01 1 3.90695136e+01 3.04353792e+01 -1.75296729e+01 | 3.90695136e+01 3.04353792e+01 -1.75296729e+01 2 -9.16324925e+00 7.38795035e+00 1.12958646e+01 | -9.16324925e+00 7.38795035e+00 1.12958646e+01 3 -2.97891181e+00 9.02117329e+00 2.71262852e+01 | -2.97891181e+00 9.02117329e+00 2.71262852e+01 4 -2.69273525e+01 -4.68445029e+01 -2.08924770e+01 | -2.69273525e+01 -4.68445029e+01 -2.08924770e+01 5 3.90695136e+01 3.04353792e+01 -1.75296729e+01 | 3.90695136e+01 3.04353792e+01 -1.75296729e+01 6 -9.16324925e+00 7.38795035e+00 1.12958646e+01 | -9.16324925e+00 7.38795035e+00 1.12958646e+01 7 -2.97891181e+00 9.02117329e+00 2.71262852e+01 | -2.97891181e+00 9.02117329e+00 2.71262852e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = FFT (Configuration in file "config-Ta-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)) = 10.883770697203094 2^p V(r_1,...,r_N) = 10.883770697203106 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 -3.49495063e+01 -5.33183824e+01 9.16768947e+00 | -3.49495063e+01 -5.33183824e+01 9.16768947e+00 1 2.68030983e+01 3.63214056e+01 -1.04709105e+01 | 2.68030983e+01 3.63214056e+01 -1.04709105e+01 2 1.35035536e+01 -1.18930661e+01 1.67097187e+01 | 1.35035536e+01 -1.18930661e+01 1.67097187e+01 3 -5.35714562e+00 2.88900428e+01 -1.54064977e+01 | -5.35714562e+00 2.88900428e+01 -1.54064977e+01 4 -3.49495063e+01 -5.33183824e+01 9.16768947e+00 | -3.49495063e+01 -5.33183824e+01 9.16768947e+00 5 2.68030983e+01 3.63214056e+01 -1.04709105e+01 | 2.68030983e+01 3.63214056e+01 -1.04709105e+01 6 1.35035536e+01 -1.18930661e+01 1.67097187e+01 | 1.35035536e+01 -1.18930661e+01 1.67097187e+01 7 -5.35714562e+00 2.88900428e+01 -1.54064977e+01 | -5.35714562e+00 2.88900428e+01 -1.54064977e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag O Ta, PBC = TTT (Configuration in file "config-AgOTa-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)) = 135.915872333793 2^p V(r_1,...,r_N) = 135.91587233379252 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 -1.76409990e+01 6.51173375e+00 1.41694776e+01 | -1.76409990e+01 6.51173375e+00 1.41694776e+01 1 -2.13128949e+01 -3.63124553e+01 2.33991300e+01 | -2.13128949e+01 -3.63124553e+01 2.33991300e+01 2 6.12763107e+00 2.52966778e+01 5.04392550e+00 | 6.12763107e+00 2.52966778e+01 5.04392550e+00 3 3.28262628e+01 4.50404377e+00 -4.26125331e+01 | 3.28262628e+01 4.50404377e+00 -4.26125331e+01 4 -1.76409990e+01 6.51173375e+00 1.41694776e+01 | -1.76409990e+01 6.51173375e+00 1.41694776e+01 5 -2.13128949e+01 -3.63124553e+01 2.33991300e+01 | -2.13128949e+01 -3.63124553e+01 2.33991300e+01 6 6.12763107e+00 2.52966778e+01 5.04392550e+00 | 6.12763107e+00 2.52966778e+01 5.04392550e+00 7 3.28262628e+01 4.50404377e+00 -4.26125331e+01 | 3.28262628e+01 4.50404377e+00 -4.26125331e+01 8 -1.76409990e+01 6.51173375e+00 1.41694776e+01 | -1.76409990e+01 6.51173375e+00 1.41694776e+01 9 -2.13128949e+01 -3.63124553e+01 2.33991300e+01 | -2.13128949e+01 -3.63124553e+01 2.33991300e+01 10 6.12763107e+00 2.52966778e+01 5.04392550e+00 | 6.12763107e+00 2.52966778e+01 5.04392550e+00 11 3.28262628e+01 4.50404377e+00 -4.26125331e+01 | 3.28262628e+01 4.50404377e+00 -4.26125331e+01 12 -1.76409990e+01 6.51173375e+00 1.41694776e+01 | -1.76409990e+01 6.51173375e+00 1.41694776e+01 13 -2.13128949e+01 -3.63124553e+01 2.33991300e+01 | -2.13128949e+01 -3.63124553e+01 2.33991300e+01 14 6.12763107e+00 2.52966778e+01 5.04392550e+00 | 6.12763107e+00 2.52966778e+01 5.04392550e+00 15 3.28262628e+01 4.50404377e+00 -4.26125331e+01 | 3.28262628e+01 4.50404377e+00 -4.26125331e+01 16 -1.76409990e+01 6.51173375e+00 1.41694776e+01 | -1.76409990e+01 6.51173375e+00 1.41694776e+01 17 -2.13128949e+01 -3.63124553e+01 2.33991300e+01 | -2.13128949e+01 -3.63124553e+01 2.33991300e+01 18 6.12763107e+00 2.52966778e+01 5.04392550e+00 | 6.12763107e+00 2.52966778e+01 5.04392550e+00 19 3.28262628e+01 4.50404377e+00 -4.26125331e+01 | 3.28262628e+01 4.50404377e+00 -4.26125331e+01 20 -1.76409990e+01 6.51173375e+00 1.41694776e+01 | -1.76409990e+01 6.51173375e+00 1.41694776e+01 21 -2.13128949e+01 -3.63124553e+01 2.33991300e+01 | -2.13128949e+01 -3.63124553e+01 2.33991300e+01 22 6.12763107e+00 2.52966778e+01 5.04392550e+00 | 6.12763107e+00 2.52966778e+01 5.04392550e+00 23 3.28262628e+01 4.50404377e+00 -4.26125331e+01 | 3.28262628e+01 4.50404377e+00 -4.26125331e+01 24 -1.76409990e+01 6.51173375e+00 1.41694776e+01 | -1.76409990e+01 6.51173375e+00 1.41694776e+01 25 -2.13128949e+01 -3.63124553e+01 2.33991300e+01 | -2.13128949e+01 -3.63124553e+01 2.33991300e+01 26 6.12763107e+00 2.52966778e+01 5.04392550e+00 | 6.12763107e+00 2.52966778e+01 5.04392550e+00 27 3.28262628e+01 4.50404377e+00 -4.26125331e+01 | 3.28262628e+01 4.50404377e+00 -4.26125331e+01 28 -1.76409990e+01 6.51173375e+00 1.41694776e+01 | -1.76409990e+01 6.51173375e+00 1.41694776e+01 29 -2.13128949e+01 -3.63124553e+01 2.33991300e+01 | -2.13128949e+01 -3.63124553e+01 2.33991300e+01 30 6.12763107e+00 2.52966778e+01 5.04392550e+00 | 6.12763107e+00 2.52966778e+01 5.04392550e+00 31 3.28262628e+01 4.50404377e+00 -4.26125331e+01 | 3.28262628e+01 4.50404377e+00 -4.26125331e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag O Ta, PBC = TTF (Configuration in file "config-AgOTa-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)) = 23.073286561664105 2^p V(r_1,...,r_N) = 23.07328656166405 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 -1.85162951e+01 -1.95392950e+01 -9.53887750e+00 | -1.85162951e+01 -1.95392950e+01 -9.53887750e+00 1 1.77957152e+01 1.28325464e+01 -3.02977491e+01 | 1.77957152e+01 1.28325464e+01 -3.02977491e+01 2 1.19381670e+00 4.66451896e+00 3.64732453e+00 | 1.19381670e+00 4.66451896e+00 3.64732453e+00 3 -4.73236797e-01 2.04222968e+00 3.61893021e+01 | -4.73236797e-01 2.04222968e+00 3.61893021e+01 4 -1.85162951e+01 -1.95392950e+01 -9.53887750e+00 | -1.85162951e+01 -1.95392950e+01 -9.53887750e+00 5 1.77957152e+01 1.28325464e+01 -3.02977491e+01 | 1.77957152e+01 1.28325464e+01 -3.02977491e+01 6 1.19381670e+00 4.66451896e+00 3.64732453e+00 | 1.19381670e+00 4.66451896e+00 3.64732453e+00 7 -4.73236797e-01 2.04222968e+00 3.61893021e+01 | -4.73236797e-01 2.04222968e+00 3.61893021e+01 8 -1.85162951e+01 -1.95392950e+01 -9.53887750e+00 | -1.85162951e+01 -1.95392950e+01 -9.53887750e+00 9 1.77957152e+01 1.28325464e+01 -3.02977491e+01 | 1.77957152e+01 1.28325464e+01 -3.02977491e+01 10 1.19381670e+00 4.66451896e+00 3.64732453e+00 | 1.19381670e+00 4.66451896e+00 3.64732453e+00 11 -4.73236797e-01 2.04222968e+00 3.61893021e+01 | -4.73236797e-01 2.04222968e+00 3.61893021e+01 12 -1.85162951e+01 -1.95392950e+01 -9.53887750e+00 | -1.85162951e+01 -1.95392950e+01 -9.53887750e+00 13 1.77957152e+01 1.28325464e+01 -3.02977491e+01 | 1.77957152e+01 1.28325464e+01 -3.02977491e+01 14 1.19381670e+00 4.66451896e+00 3.64732453e+00 | 1.19381670e+00 4.66451896e+00 3.64732453e+00 15 -4.73236797e-01 2.04222968e+00 3.61893021e+01 | -4.73236797e-01 2.04222968e+00 3.61893021e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag O Ta, PBC = TFT (Configuration in file "config-AgOTa-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)) = 29.719919314555515 2^p V(r_1,...,r_N) = 29.719919314555625 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 1.47134965e+01 -5.09483977e+00 -4.02449654e+00 | 1.47134965e+01 -5.09483977e+00 -4.02449654e+00 1 -1.20547596e+01 2.17267185e+01 3.03564655e+01 | -1.20547596e+01 2.17267185e+01 3.03564655e+01 2 -2.09789871e+01 -5.09261062e+01 -9.88757772e+00 | -2.09789871e+01 -5.09261062e+01 -9.88757772e+00 3 1.83202501e+01 3.42942275e+01 -1.64443913e+01 | 1.83202501e+01 3.42942275e+01 -1.64443913e+01 4 1.47134965e+01 -5.09483977e+00 -4.02449654e+00 | 1.47134965e+01 -5.09483977e+00 -4.02449654e+00 5 -1.20547596e+01 2.17267185e+01 3.03564655e+01 | -1.20547596e+01 2.17267185e+01 3.03564655e+01 6 -2.09789871e+01 -5.09261062e+01 -9.88757772e+00 | -2.09789871e+01 -5.09261062e+01 -9.88757772e+00 7 1.83202501e+01 3.42942275e+01 -1.64443913e+01 | 1.83202501e+01 3.42942275e+01 -1.64443913e+01 8 1.47134965e+01 -5.09483977e+00 -4.02449654e+00 | 1.47134965e+01 -5.09483977e+00 -4.02449654e+00 9 -1.20547596e+01 2.17267185e+01 3.03564655e+01 | -1.20547596e+01 2.17267185e+01 3.03564655e+01 10 -2.09789871e+01 -5.09261062e+01 -9.88757772e+00 | -2.09789871e+01 -5.09261062e+01 -9.88757772e+00 11 1.83202501e+01 3.42942275e+01 -1.64443913e+01 | 1.83202501e+01 3.42942275e+01 -1.64443913e+01 12 1.47134965e+01 -5.09483977e+00 -4.02449654e+00 | 1.47134965e+01 -5.09483977e+00 -4.02449654e+00 13 -1.20547596e+01 2.17267185e+01 3.03564655e+01 | -1.20547596e+01 2.17267185e+01 3.03564655e+01 14 -2.09789871e+01 -5.09261062e+01 -9.88757772e+00 | -2.09789871e+01 -5.09261062e+01 -9.88757772e+00 15 1.83202501e+01 3.42942275e+01 -1.64443913e+01 | 1.83202501e+01 3.42942275e+01 -1.64443913e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag O Ta, PBC = TFF (Configuration in file "config-AgOTa-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)) = 42.772807008440374 2^p V(r_1,...,r_N) = 42.772807008440395 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 -2.13380748e+01 -5.05684105e+01 -1.45169743e+01 | -2.13380748e+01 -5.05684105e+01 -1.45169743e+01 1 6.03988371e+01 4.11843183e+01 -5.15744862e+01 | 6.03988371e+01 4.11843183e+01 -5.15744862e+01 2 2.85144919e+01 -3.60433210e+01 1.62840946e+01 | 2.85144919e+01 -3.60433210e+01 1.62840946e+01 3 -6.75752542e+01 4.54274131e+01 4.98073660e+01 | -6.75752542e+01 4.54274131e+01 4.98073660e+01 4 -2.13380748e+01 -5.05684105e+01 -1.45169743e+01 | -2.13380748e+01 -5.05684105e+01 -1.45169743e+01 5 6.03988371e+01 4.11843183e+01 -5.15744862e+01 | 6.03988371e+01 4.11843183e+01 -5.15744862e+01 6 2.85144919e+01 -3.60433210e+01 1.62840946e+01 | 2.85144919e+01 -3.60433210e+01 1.62840946e+01 7 -6.75752542e+01 4.54274131e+01 4.98073660e+01 | -6.75752542e+01 4.54274131e+01 4.98073660e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag O Ta, PBC = FTT (Configuration in file "config-AgOTa-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)) = 68.74672157156053 2^p V(r_1,...,r_N) = 68.7467215715605 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 -5.63639462e+01 -6.17526621e+01 -2.22309631e+01 | -5.63639462e+01 -6.17526621e+01 -2.22309631e+01 1 5.94166587e+01 3.67017495e+01 -4.06070747e+00 | 5.94166587e+01 3.67017495e+01 -4.06070747e+00 2 1.37624847e+01 -7.94566036e+00 7.47472888e+00 | 1.37624847e+01 -7.94566036e+00 7.47472888e+00 3 -1.68151972e+01 3.29965729e+01 1.88169417e+01 | -1.68151972e+01 3.29965729e+01 1.88169417e+01 4 -5.63639462e+01 -6.17526621e+01 -2.22309631e+01 | -5.63639462e+01 -6.17526621e+01 -2.22309631e+01 5 5.94166587e+01 3.67017495e+01 -4.06070747e+00 | 5.94166587e+01 3.67017495e+01 -4.06070747e+00 6 1.37624847e+01 -7.94566036e+00 7.47472888e+00 | 1.37624847e+01 -7.94566036e+00 7.47472888e+00 7 -1.68151972e+01 3.29965729e+01 1.88169417e+01 | -1.68151972e+01 3.29965729e+01 1.88169417e+01 8 -5.63639462e+01 -6.17526621e+01 -2.22309631e+01 | -5.63639462e+01 -6.17526621e+01 -2.22309631e+01 9 5.94166587e+01 3.67017495e+01 -4.06070747e+00 | 5.94166587e+01 3.67017495e+01 -4.06070747e+00 10 1.37624847e+01 -7.94566036e+00 7.47472888e+00 | 1.37624847e+01 -7.94566036e+00 7.47472888e+00 11 -1.68151972e+01 3.29965729e+01 1.88169417e+01 | -1.68151972e+01 3.29965729e+01 1.88169417e+01 12 -5.63639462e+01 -6.17526621e+01 -2.22309631e+01 | -5.63639462e+01 -6.17526621e+01 -2.22309631e+01 13 5.94166587e+01 3.67017495e+01 -4.06070747e+00 | 5.94166587e+01 3.67017495e+01 -4.06070747e+00 14 1.37624847e+01 -7.94566036e+00 7.47472888e+00 | 1.37624847e+01 -7.94566036e+00 7.47472888e+00 15 -1.68151972e+01 3.29965729e+01 1.88169417e+01 | -1.68151972e+01 3.29965729e+01 1.88169417e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag O Ta, PBC = FTF (Configuration in file "config-AgOTa-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)) = 39.65409223436848 2^p V(r_1,...,r_N) = 39.65409223436849 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 -7.37374536e+01 -4.08173558e+01 -5.15541409e+01 | -7.37374536e+01 -4.08173558e+01 -5.15541409e+01 1 2.02132198e+01 2.78843891e+01 -2.23521330e+01 | 2.02132198e+01 2.78843891e+01 -2.23521330e+01 2 9.00647797e+01 -7.63365299e+00 8.29925219e+01 | 9.00647797e+01 -7.63365299e+00 8.29925219e+01 3 -3.65405460e+01 2.05666197e+01 -9.08624803e+00 | -3.65405460e+01 2.05666197e+01 -9.08624803e+00 4 -7.37374536e+01 -4.08173558e+01 -5.15541409e+01 | -7.37374536e+01 -4.08173558e+01 -5.15541409e+01 5 2.02132198e+01 2.78843891e+01 -2.23521330e+01 | 2.02132198e+01 2.78843891e+01 -2.23521330e+01 6 9.00647797e+01 -7.63365299e+00 8.29925219e+01 | 9.00647797e+01 -7.63365299e+00 8.29925219e+01 7 -3.65405460e+01 2.05666197e+01 -9.08624803e+00 | -3.65405460e+01 2.05666197e+01 -9.08624803e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag O Ta, PBC = FFT (Configuration in file "config-AgOTa-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)) = 16.69769501536581 2^p V(r_1,...,r_N) = 16.697695015365802 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 1.98224684e+01 5.86729448e+00 -2.31571066e+01 | 1.98224684e+01 5.86729448e+00 -2.31571066e+01 1 2.96674943e+01 3.33726922e+01 2.59179647e+01 | 2.96674943e+01 3.33726922e+01 2.59179647e+01 2 1.75312415e+01 -6.52131404e+01 -7.00960725e-01 | 1.75312415e+01 -6.52131404e+01 -7.00960725e-01 3 -6.70212042e+01 2.59731538e+01 -2.05989735e+00 | -6.70212042e+01 2.59731538e+01 -2.05989735e+00 4 1.98224684e+01 5.86729448e+00 -2.31571066e+01 | 1.98224684e+01 5.86729448e+00 -2.31571066e+01 5 2.96674943e+01 3.33726922e+01 2.59179647e+01 | 2.96674943e+01 3.33726922e+01 2.59179647e+01 6 1.75312415e+01 -6.52131404e+01 -7.00960725e-01 | 1.75312415e+01 -6.52131404e+01 -7.00960725e-01 7 -6.70212042e+01 2.59731538e+01 -2.05989735e+00 | -6.70212042e+01 2.59731538e+01 -2.05989735e+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: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.