!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_486450342170_000 Supported species : Cu Mo random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTT (Configuration in file "config-Cu-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)) = 12.689414808392026 2^p V(r_1,...,r_N) = 12.689414808392133 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 1.38667920e+01 -1.45951151e+01 2.41161822e+00 | 1.38667920e+01 -1.45951151e+01 2.41161822e+00 1 -1.87015096e+01 9.70518323e+00 -1.32896953e-01 | -1.87015096e+01 9.70518323e+00 -1.32896953e-01 2 -2.59831807e+00 1.73356492e+00 -5.72749253e+00 | -2.59831807e+00 1.73356492e+00 -5.72749253e+00 3 7.43303570e+00 3.15636694e+00 3.44877127e+00 | 7.43303570e+00 3.15636694e+00 3.44877127e+00 4 1.38667920e+01 -1.45951151e+01 2.41161822e+00 | 1.38667920e+01 -1.45951151e+01 2.41161822e+00 5 -1.87015096e+01 9.70518323e+00 -1.32896953e-01 | -1.87015096e+01 9.70518323e+00 -1.32896953e-01 6 -2.59831807e+00 1.73356492e+00 -5.72749253e+00 | -2.59831807e+00 1.73356492e+00 -5.72749253e+00 7 7.43303570e+00 3.15636694e+00 3.44877127e+00 | 7.43303570e+00 3.15636694e+00 3.44877127e+00 8 1.38667920e+01 -1.45951151e+01 2.41161822e+00 | 1.38667920e+01 -1.45951151e+01 2.41161822e+00 9 -1.87015096e+01 9.70518323e+00 -1.32896953e-01 | -1.87015096e+01 9.70518323e+00 -1.32896953e-01 10 -2.59831807e+00 1.73356492e+00 -5.72749253e+00 | -2.59831807e+00 1.73356492e+00 -5.72749253e+00 11 7.43303570e+00 3.15636694e+00 3.44877127e+00 | 7.43303570e+00 3.15636694e+00 3.44877127e+00 12 1.38667920e+01 -1.45951151e+01 2.41161822e+00 | 1.38667920e+01 -1.45951151e+01 2.41161822e+00 13 -1.87015096e+01 9.70518323e+00 -1.32896953e-01 | -1.87015096e+01 9.70518323e+00 -1.32896953e-01 14 -2.59831807e+00 1.73356492e+00 -5.72749253e+00 | -2.59831807e+00 1.73356492e+00 -5.72749253e+00 15 7.43303570e+00 3.15636694e+00 3.44877127e+00 | 7.43303570e+00 3.15636694e+00 3.44877127e+00 16 1.38667920e+01 -1.45951151e+01 2.41161822e+00 | 1.38667920e+01 -1.45951151e+01 2.41161822e+00 17 -1.87015096e+01 9.70518323e+00 -1.32896953e-01 | -1.87015096e+01 9.70518323e+00 -1.32896953e-01 18 -2.59831807e+00 1.73356492e+00 -5.72749253e+00 | -2.59831807e+00 1.73356492e+00 -5.72749253e+00 19 7.43303570e+00 3.15636694e+00 3.44877127e+00 | 7.43303570e+00 3.15636694e+00 3.44877127e+00 20 1.38667920e+01 -1.45951151e+01 2.41161822e+00 | 1.38667920e+01 -1.45951151e+01 2.41161822e+00 21 -1.87015096e+01 9.70518323e+00 -1.32896953e-01 | -1.87015096e+01 9.70518323e+00 -1.32896953e-01 22 -2.59831807e+00 1.73356492e+00 -5.72749253e+00 | -2.59831807e+00 1.73356492e+00 -5.72749253e+00 23 7.43303570e+00 3.15636694e+00 3.44877127e+00 | 7.43303570e+00 3.15636694e+00 3.44877127e+00 24 1.38667920e+01 -1.45951151e+01 2.41161822e+00 | 1.38667920e+01 -1.45951151e+01 2.41161822e+00 25 -1.87015096e+01 9.70518323e+00 -1.32896953e-01 | -1.87015096e+01 9.70518323e+00 -1.32896953e-01 26 -2.59831807e+00 1.73356492e+00 -5.72749253e+00 | -2.59831807e+00 1.73356492e+00 -5.72749253e+00 27 7.43303570e+00 3.15636694e+00 3.44877127e+00 | 7.43303570e+00 3.15636694e+00 3.44877127e+00 28 1.38667920e+01 -1.45951151e+01 2.41161822e+00 | 1.38667920e+01 -1.45951151e+01 2.41161822e+00 29 -1.87015096e+01 9.70518323e+00 -1.32896953e-01 | -1.87015096e+01 9.70518323e+00 -1.32896953e-01 30 -2.59831807e+00 1.73356492e+00 -5.72749253e+00 | -2.59831807e+00 1.73356492e+00 -5.72749253e+00 31 7.43303570e+00 3.15636694e+00 3.44877127e+00 | 7.43303570e+00 3.15636694e+00 3.44877127e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTF (Configuration in file "config-Cu-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)) = -8.904943532208666 2^p V(r_1,...,r_N) = -8.904943532208698 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 -1.04916739e+01 -1.21615905e+01 -6.16091661e+00 | -1.04916739e+01 -1.21615905e+01 -6.16091661e+00 1 1.24801119e+01 1.46928728e+01 -1.37491134e+01 | 1.24801119e+01 1.46928728e+01 -1.37491134e+01 2 5.68844671e+00 -8.80949385e+00 1.10142260e+01 | 5.68844671e+00 -8.80949385e+00 1.10142260e+01 3 -7.67688463e+00 6.27821156e+00 8.89580408e+00 | -7.67688463e+00 6.27821156e+00 8.89580408e+00 4 -1.04916739e+01 -1.21615905e+01 -6.16091661e+00 | -1.04916739e+01 -1.21615905e+01 -6.16091661e+00 5 1.24801119e+01 1.46928728e+01 -1.37491134e+01 | 1.24801119e+01 1.46928728e+01 -1.37491134e+01 6 5.68844671e+00 -8.80949385e+00 1.10142260e+01 | 5.68844671e+00 -8.80949385e+00 1.10142260e+01 7 -7.67688463e+00 6.27821156e+00 8.89580408e+00 | -7.67688463e+00 6.27821156e+00 8.89580408e+00 8 -1.04916739e+01 -1.21615905e+01 -6.16091661e+00 | -1.04916739e+01 -1.21615905e+01 -6.16091661e+00 9 1.24801119e+01 1.46928728e+01 -1.37491134e+01 | 1.24801119e+01 1.46928728e+01 -1.37491134e+01 10 5.68844671e+00 -8.80949385e+00 1.10142260e+01 | 5.68844671e+00 -8.80949385e+00 1.10142260e+01 11 -7.67688463e+00 6.27821156e+00 8.89580408e+00 | -7.67688463e+00 6.27821156e+00 8.89580408e+00 12 -1.04916739e+01 -1.21615905e+01 -6.16091661e+00 | -1.04916739e+01 -1.21615905e+01 -6.16091661e+00 13 1.24801119e+01 1.46928728e+01 -1.37491134e+01 | 1.24801119e+01 1.46928728e+01 -1.37491134e+01 14 5.68844671e+00 -8.80949385e+00 1.10142260e+01 | 5.68844671e+00 -8.80949385e+00 1.10142260e+01 15 -7.67688463e+00 6.27821156e+00 8.89580408e+00 | -7.67688463e+00 6.27821156e+00 8.89580408e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFT (Configuration in file "config-Cu-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)) = 15.935344764709395 2^p V(r_1,...,r_N) = 15.935344764709324 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 -1.73179996e+01 -1.27496136e+01 1.25925907e+01 | -1.73179996e+01 -1.27496136e+01 1.25925907e+01 1 1.73409798e+01 1.80358052e+01 1.57588169e+01 | 1.73409798e+01 1.80358052e+01 1.57588169e+01 2 1.78089417e+01 -2.21054168e+01 -1.67993233e+01 | 1.78089417e+01 -2.21054168e+01 -1.67993233e+01 3 -1.78319219e+01 1.68192252e+01 -1.15520843e+01 | -1.78319219e+01 1.68192252e+01 -1.15520843e+01 4 -1.73179996e+01 -1.27496136e+01 1.25925907e+01 | -1.73179996e+01 -1.27496136e+01 1.25925907e+01 5 1.73409798e+01 1.80358052e+01 1.57588169e+01 | 1.73409798e+01 1.80358052e+01 1.57588169e+01 6 1.78089417e+01 -2.21054168e+01 -1.67993233e+01 | 1.78089417e+01 -2.21054168e+01 -1.67993233e+01 7 -1.78319219e+01 1.68192252e+01 -1.15520843e+01 | -1.78319219e+01 1.68192252e+01 -1.15520843e+01 8 -1.73179996e+01 -1.27496136e+01 1.25925907e+01 | -1.73179996e+01 -1.27496136e+01 1.25925907e+01 9 1.73409798e+01 1.80358052e+01 1.57588169e+01 | 1.73409798e+01 1.80358052e+01 1.57588169e+01 10 1.78089417e+01 -2.21054168e+01 -1.67993233e+01 | 1.78089417e+01 -2.21054168e+01 -1.67993233e+01 11 -1.78319219e+01 1.68192252e+01 -1.15520843e+01 | -1.78319219e+01 1.68192252e+01 -1.15520843e+01 12 -1.73179996e+01 -1.27496136e+01 1.25925907e+01 | -1.73179996e+01 -1.27496136e+01 1.25925907e+01 13 1.73409798e+01 1.80358052e+01 1.57588169e+01 | 1.73409798e+01 1.80358052e+01 1.57588169e+01 14 1.78089417e+01 -2.21054168e+01 -1.67993233e+01 | 1.78089417e+01 -2.21054168e+01 -1.67993233e+01 15 -1.78319219e+01 1.68192252e+01 -1.15520843e+01 | -1.78319219e+01 1.68192252e+01 -1.15520843e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFF (Configuration in file "config-Cu-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)) = -13.212166923939872 2^p V(r_1,...,r_N) = -13.212166923939872 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 -8.25704097e+00 -1.02546647e+01 -3.13555734e+00 | -8.25704097e+00 -1.02546647e+01 -3.13555734e+00 1 8.26447048e+00 1.00524234e+01 -2.78164333e+00 | 8.26447048e+00 1.00524234e+01 -2.78164333e+00 2 3.46788289e+00 -4.38168921e+00 2.86724118e+00 | 3.46788289e+00 -4.38168921e+00 2.86724118e+00 3 -3.47531241e+00 4.58393048e+00 3.04995950e+00 | -3.47531241e+00 4.58393048e+00 3.04995950e+00 4 -8.25704097e+00 -1.02546647e+01 -3.13555734e+00 | -8.25704097e+00 -1.02546647e+01 -3.13555734e+00 5 8.26447048e+00 1.00524234e+01 -2.78164333e+00 | 8.26447048e+00 1.00524234e+01 -2.78164333e+00 6 3.46788289e+00 -4.38168921e+00 2.86724118e+00 | 3.46788289e+00 -4.38168921e+00 2.86724118e+00 7 -3.47531241e+00 4.58393048e+00 3.04995950e+00 | -3.47531241e+00 4.58393048e+00 3.04995950e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTT (Configuration in file "config-Cu-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)) = 18.743726738850434 2^p V(r_1,...,r_N) = 18.743726738850437 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 -1.20832431e+01 -2.15853183e+01 2.96672136e+01 | -1.20832431e+01 -2.15853183e+01 2.96672136e+01 1 1.00970812e+01 -1.40777682e+01 -8.89634696e-01 | 1.00970812e+01 -1.40777682e+01 -8.89634696e-01 2 1.23039308e+01 1.20801076e+01 -3.93297979e-01 | 1.23039308e+01 1.20801076e+01 -3.93297979e-01 3 -1.03177689e+01 2.35829789e+01 -2.83842809e+01 | -1.03177689e+01 2.35829789e+01 -2.83842809e+01 4 -1.20832431e+01 -2.15853183e+01 2.96672136e+01 | -1.20832431e+01 -2.15853183e+01 2.96672136e+01 5 1.00970812e+01 -1.40777682e+01 -8.89634696e-01 | 1.00970812e+01 -1.40777682e+01 -8.89634696e-01 6 1.23039308e+01 1.20801076e+01 -3.93297979e-01 | 1.23039308e+01 1.20801076e+01 -3.93297979e-01 7 -1.03177689e+01 2.35829789e+01 -2.83842809e+01 | -1.03177689e+01 2.35829789e+01 -2.83842809e+01 8 -1.20832431e+01 -2.15853183e+01 2.96672136e+01 | -1.20832431e+01 -2.15853183e+01 2.96672136e+01 9 1.00970812e+01 -1.40777682e+01 -8.89634696e-01 | 1.00970812e+01 -1.40777682e+01 -8.89634696e-01 10 1.23039308e+01 1.20801076e+01 -3.93297979e-01 | 1.23039308e+01 1.20801076e+01 -3.93297979e-01 11 -1.03177689e+01 2.35829789e+01 -2.83842809e+01 | -1.03177689e+01 2.35829789e+01 -2.83842809e+01 12 -1.20832431e+01 -2.15853183e+01 2.96672136e+01 | -1.20832431e+01 -2.15853183e+01 2.96672136e+01 13 1.00970812e+01 -1.40777682e+01 -8.89634696e-01 | 1.00970812e+01 -1.40777682e+01 -8.89634696e-01 14 1.23039308e+01 1.20801076e+01 -3.93297979e-01 | 1.23039308e+01 1.20801076e+01 -3.93297979e-01 15 -1.03177689e+01 2.35829789e+01 -2.83842809e+01 | -1.03177689e+01 2.35829789e+01 -2.83842809e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTF (Configuration in file "config-Cu-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)) = 6.395769059188321 2^p V(r_1,...,r_N) = 6.395769059188331 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 -1.81964240e+01 2.49040155e+00 -1.80899026e+01 | -1.81964240e+01 2.49040155e+00 -1.80899026e+01 1 1.46357769e+01 -1.12358746e+01 -1.65665921e+01 | 1.46357769e+01 -1.12358746e+01 -1.65665921e+01 2 1.88749869e+01 6.47155501e+00 2.24252572e+01 | 1.88749869e+01 6.47155501e+00 2.24252572e+01 3 -1.53143398e+01 2.27391809e+00 1.22312375e+01 | -1.53143398e+01 2.27391809e+00 1.22312375e+01 4 -1.81964240e+01 2.49040155e+00 -1.80899026e+01 | -1.81964240e+01 2.49040155e+00 -1.80899026e+01 5 1.46357769e+01 -1.12358746e+01 -1.65665921e+01 | 1.46357769e+01 -1.12358746e+01 -1.65665921e+01 6 1.88749869e+01 6.47155501e+00 2.24252572e+01 | 1.88749869e+01 6.47155501e+00 2.24252572e+01 7 -1.53143398e+01 2.27391809e+00 1.22312375e+01 | -1.53143398e+01 2.27391809e+00 1.22312375e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FFT (Configuration in file "config-Cu-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)) = 24.397643683073476 2^p V(r_1,...,r_N) = 24.39764368307349 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 -1.88450587e+01 -2.33969471e+01 -1.25715247e+01 | -1.88450587e+01 -2.33969471e+01 -1.25715247e+01 1 1.81206470e+01 2.22811338e+01 -4.47199639e+00 | 1.81206470e+01 2.22811338e+01 -4.47199639e+00 2 3.68358468e+01 -2.79176049e+01 3.86489005e+00 | 3.68358468e+01 -2.79176049e+01 3.86489005e+00 3 -3.61114351e+01 2.90334182e+01 1.31786310e+01 | -3.61114351e+01 2.90334182e+01 1.31786310e+01 4 -1.88450587e+01 -2.33969471e+01 -1.25715247e+01 | -1.88450587e+01 -2.33969471e+01 -1.25715247e+01 5 1.81206470e+01 2.22811338e+01 -4.47199639e+00 | 1.81206470e+01 2.22811338e+01 -4.47199639e+00 6 3.68358468e+01 -2.79176049e+01 3.86489005e+00 | 3.68358468e+01 -2.79176049e+01 3.86489005e+00 7 -3.61114351e+01 2.90334182e+01 1.31786310e+01 | -3.61114351e+01 2.90334182e+01 1.31786310e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TTT (Configuration in file "config-Mo-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)) = 1319.3020815578702 2^p V(r_1,...,r_N) = 1319.3020815578686 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 8.89738753e+01 -2.15249083e+02 2.98116124e+02 | 8.89738753e+01 -2.15249083e+02 2.98116124e+02 1 -6.51599640e+01 1.22540307e+02 -9.18239212e+01 | -6.51599640e+01 1.22540307e+02 -9.18239212e+01 2 -1.30507635e+02 -2.04841738e+02 1.61894604e+01 | -1.30507635e+02 -2.04841738e+02 1.61894604e+01 3 1.06693724e+02 2.97550514e+02 -2.22481663e+02 | 1.06693724e+02 2.97550514e+02 -2.22481663e+02 4 8.89738753e+01 -2.15249083e+02 2.98116124e+02 | 8.89738753e+01 -2.15249083e+02 2.98116124e+02 5 -6.51599640e+01 1.22540307e+02 -9.18239212e+01 | -6.51599640e+01 1.22540307e+02 -9.18239212e+01 6 -1.30507635e+02 -2.04841738e+02 1.61894604e+01 | -1.30507635e+02 -2.04841738e+02 1.61894604e+01 7 1.06693724e+02 2.97550514e+02 -2.22481663e+02 | 1.06693724e+02 2.97550514e+02 -2.22481663e+02 8 8.89738753e+01 -2.15249083e+02 2.98116124e+02 | 8.89738753e+01 -2.15249083e+02 2.98116124e+02 9 -6.51599640e+01 1.22540307e+02 -9.18239212e+01 | -6.51599640e+01 1.22540307e+02 -9.18239212e+01 10 -1.30507635e+02 -2.04841738e+02 1.61894604e+01 | -1.30507635e+02 -2.04841738e+02 1.61894604e+01 11 1.06693724e+02 2.97550514e+02 -2.22481663e+02 | 1.06693724e+02 2.97550514e+02 -2.22481663e+02 12 8.89738753e+01 -2.15249083e+02 2.98116124e+02 | 8.89738753e+01 -2.15249083e+02 2.98116124e+02 13 -6.51599640e+01 1.22540307e+02 -9.18239212e+01 | -6.51599640e+01 1.22540307e+02 -9.18239212e+01 14 -1.30507635e+02 -2.04841738e+02 1.61894604e+01 | -1.30507635e+02 -2.04841738e+02 1.61894604e+01 15 1.06693724e+02 2.97550514e+02 -2.22481663e+02 | 1.06693724e+02 2.97550514e+02 -2.22481663e+02 16 8.89738753e+01 -2.15249083e+02 2.98116124e+02 | 8.89738753e+01 -2.15249083e+02 2.98116124e+02 17 -6.51599640e+01 1.22540307e+02 -9.18239212e+01 | -6.51599640e+01 1.22540307e+02 -9.18239212e+01 18 -1.30507635e+02 -2.04841738e+02 1.61894604e+01 | -1.30507635e+02 -2.04841738e+02 1.61894604e+01 19 1.06693724e+02 2.97550514e+02 -2.22481663e+02 | 1.06693724e+02 2.97550514e+02 -2.22481663e+02 20 8.89738753e+01 -2.15249083e+02 2.98116124e+02 | 8.89738753e+01 -2.15249083e+02 2.98116124e+02 21 -6.51599640e+01 1.22540307e+02 -9.18239212e+01 | -6.51599640e+01 1.22540307e+02 -9.18239212e+01 22 -1.30507635e+02 -2.04841738e+02 1.61894604e+01 | -1.30507635e+02 -2.04841738e+02 1.61894604e+01 23 1.06693724e+02 2.97550514e+02 -2.22481663e+02 | 1.06693724e+02 2.97550514e+02 -2.22481663e+02 24 8.89738753e+01 -2.15249083e+02 2.98116124e+02 | 8.89738753e+01 -2.15249083e+02 2.98116124e+02 25 -6.51599640e+01 1.22540307e+02 -9.18239212e+01 | -6.51599640e+01 1.22540307e+02 -9.18239212e+01 26 -1.30507635e+02 -2.04841738e+02 1.61894604e+01 | -1.30507635e+02 -2.04841738e+02 1.61894604e+01 27 1.06693724e+02 2.97550514e+02 -2.22481663e+02 | 1.06693724e+02 2.97550514e+02 -2.22481663e+02 28 8.89738753e+01 -2.15249083e+02 2.98116124e+02 | 8.89738753e+01 -2.15249083e+02 2.98116124e+02 29 -6.51599640e+01 1.22540307e+02 -9.18239212e+01 | -6.51599640e+01 1.22540307e+02 -9.18239212e+01 30 -1.30507635e+02 -2.04841738e+02 1.61894604e+01 | -1.30507635e+02 -2.04841738e+02 1.61894604e+01 31 1.06693724e+02 2.97550514e+02 -2.22481663e+02 | 1.06693724e+02 2.97550514e+02 -2.22481663e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TTF (Configuration in file "config-Mo-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)) = 714.6606699652751 2^p V(r_1,...,r_N) = 714.6606699652755 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 -2.00480004e+01 -1.79227042e+01 -1.42815960e+02 | -2.00480004e+01 -1.79227042e+01 -1.42815960e+02 1 -9.29880839e+01 2.81604021e+01 -2.15791103e+02 | -9.29880839e+01 2.81604021e+01 -2.15791103e+02 2 3.02588253e+01 -3.91407368e+01 1.66435029e+02 | 3.02588253e+01 -3.91407368e+01 1.66435029e+02 3 8.27772590e+01 2.89030388e+01 1.92172034e+02 | 8.27772590e+01 2.89030388e+01 1.92172034e+02 4 -2.00480004e+01 -1.79227042e+01 -1.42815960e+02 | -2.00480004e+01 -1.79227042e+01 -1.42815960e+02 5 -9.29880839e+01 2.81604021e+01 -2.15791103e+02 | -9.29880839e+01 2.81604021e+01 -2.15791103e+02 6 3.02588253e+01 -3.91407368e+01 1.66435029e+02 | 3.02588253e+01 -3.91407368e+01 1.66435029e+02 7 8.27772590e+01 2.89030388e+01 1.92172034e+02 | 8.27772590e+01 2.89030388e+01 1.92172034e+02 8 -2.00480004e+01 -1.79227042e+01 -1.42815960e+02 | -2.00480004e+01 -1.79227042e+01 -1.42815960e+02 9 -9.29880839e+01 2.81604021e+01 -2.15791103e+02 | -9.29880839e+01 2.81604021e+01 -2.15791103e+02 10 3.02588253e+01 -3.91407368e+01 1.66435029e+02 | 3.02588253e+01 -3.91407368e+01 1.66435029e+02 11 8.27772590e+01 2.89030388e+01 1.92172034e+02 | 8.27772590e+01 2.89030388e+01 1.92172034e+02 12 -2.00480004e+01 -1.79227042e+01 -1.42815960e+02 | -2.00480004e+01 -1.79227042e+01 -1.42815960e+02 13 -9.29880839e+01 2.81604021e+01 -2.15791103e+02 | -9.29880839e+01 2.81604021e+01 -2.15791103e+02 14 3.02588253e+01 -3.91407368e+01 1.66435029e+02 | 3.02588253e+01 -3.91407368e+01 1.66435029e+02 15 8.27772590e+01 2.89030388e+01 1.92172034e+02 | 8.27772590e+01 2.89030388e+01 1.92172034e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TFT (Configuration in file "config-Mo-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)) = 951.2256181907505 2^p V(r_1,...,r_N) = 951.2256181907513 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 -9.52756900e+01 -1.75877384e+02 -1.13723454e+02 | -9.52756900e+01 -1.75877384e+02 -1.13723454e+02 1 6.12835551e+01 1.76021178e+02 -9.17370041e+01 | 6.12835551e+01 1.76021178e+02 -9.17370041e+01 2 1.01400703e+02 -1.84954190e+02 7.93010428e+01 | 1.01400703e+02 -1.84954190e+02 7.93010428e+01 3 -6.74085680e+01 1.84810396e+02 1.26159415e+02 | -6.74085680e+01 1.84810396e+02 1.26159415e+02 4 -9.52756900e+01 -1.75877384e+02 -1.13723454e+02 | -9.52756900e+01 -1.75877384e+02 -1.13723454e+02 5 6.12835551e+01 1.76021178e+02 -9.17370041e+01 | 6.12835551e+01 1.76021178e+02 -9.17370041e+01 6 1.01400703e+02 -1.84954190e+02 7.93010428e+01 | 1.01400703e+02 -1.84954190e+02 7.93010428e+01 7 -6.74085680e+01 1.84810396e+02 1.26159415e+02 | -6.74085680e+01 1.84810396e+02 1.26159415e+02 8 -9.52756900e+01 -1.75877384e+02 -1.13723454e+02 | -9.52756900e+01 -1.75877384e+02 -1.13723454e+02 9 6.12835551e+01 1.76021178e+02 -9.17370041e+01 | 6.12835551e+01 1.76021178e+02 -9.17370041e+01 10 1.01400703e+02 -1.84954190e+02 7.93010428e+01 | 1.01400703e+02 -1.84954190e+02 7.93010428e+01 11 -6.74085680e+01 1.84810396e+02 1.26159415e+02 | -6.74085680e+01 1.84810396e+02 1.26159415e+02 12 -9.52756900e+01 -1.75877384e+02 -1.13723454e+02 | -9.52756900e+01 -1.75877384e+02 -1.13723454e+02 13 6.12835551e+01 1.76021178e+02 -9.17370041e+01 | 6.12835551e+01 1.76021178e+02 -9.17370041e+01 14 1.01400703e+02 -1.84954190e+02 7.93010428e+01 | 1.01400703e+02 -1.84954190e+02 7.93010428e+01 15 -6.74085680e+01 1.84810396e+02 1.26159415e+02 | -6.74085680e+01 1.84810396e+02 1.26159415e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TFF (Configuration in file "config-Mo-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)) = 310.69070982732177 2^p V(r_1,...,r_N) = 310.69070982732194 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 -1.12899291e+02 -1.26413979e+02 -1.49502626e+02 | -1.12899291e+02 -1.26413979e+02 -1.49502626e+02 1 8.42002888e+01 1.77980608e+02 -1.13158370e+02 | 8.42002888e+01 1.77980608e+02 -1.13158370e+02 2 5.14355196e+01 -1.31645207e+02 1.73967424e+02 | 5.14355196e+01 -1.31645207e+02 1.73967424e+02 3 -2.27365170e+01 8.00785776e+01 8.86935723e+01 | -2.27365170e+01 8.00785776e+01 8.86935723e+01 4 -1.12899291e+02 -1.26413979e+02 -1.49502626e+02 | -1.12899291e+02 -1.26413979e+02 -1.49502626e+02 5 8.42002888e+01 1.77980608e+02 -1.13158370e+02 | 8.42002888e+01 1.77980608e+02 -1.13158370e+02 6 5.14355196e+01 -1.31645207e+02 1.73967424e+02 | 5.14355196e+01 -1.31645207e+02 1.73967424e+02 7 -2.27365170e+01 8.00785776e+01 8.86935723e+01 | -2.27365170e+01 8.00785776e+01 8.86935723e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = FTT (Configuration in file "config-Mo-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)) = 354.0966977640604 2^p V(r_1,...,r_N) = 354.09669776406054 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 -6.95967230e+01 -4.39632391e+01 -1.81908591e+01 | -6.95967230e+01 -4.39632391e+01 -1.81908591e+01 1 6.49755273e+01 -9.65110797e+01 -1.23939848e+02 | 6.49755273e+01 -9.65110797e+01 -1.23939848e+02 2 9.94681687e+01 1.20181811e+02 1.06843695e+02 | 9.94681687e+01 1.20181811e+02 1.06843695e+02 3 -9.48469730e+01 2.02925083e+01 3.52870128e+01 | -9.48469730e+01 2.02925083e+01 3.52870128e+01 4 -6.95967230e+01 -4.39632391e+01 -1.81908591e+01 | -6.95967230e+01 -4.39632391e+01 -1.81908591e+01 5 6.49755273e+01 -9.65110797e+01 -1.23939848e+02 | 6.49755273e+01 -9.65110797e+01 -1.23939848e+02 6 9.94681687e+01 1.20181811e+02 1.06843695e+02 | 9.94681687e+01 1.20181811e+02 1.06843695e+02 7 -9.48469730e+01 2.02925083e+01 3.52870128e+01 | -9.48469730e+01 2.02925083e+01 3.52870128e+01 8 -6.95967230e+01 -4.39632391e+01 -1.81908591e+01 | -6.95967230e+01 -4.39632391e+01 -1.81908591e+01 9 6.49755273e+01 -9.65110797e+01 -1.23939848e+02 | 6.49755273e+01 -9.65110797e+01 -1.23939848e+02 10 9.94681687e+01 1.20181811e+02 1.06843695e+02 | 9.94681687e+01 1.20181811e+02 1.06843695e+02 11 -9.48469730e+01 2.02925083e+01 3.52870128e+01 | -9.48469730e+01 2.02925083e+01 3.52870128e+01 12 -6.95967230e+01 -4.39632391e+01 -1.81908591e+01 | -6.95967230e+01 -4.39632391e+01 -1.81908591e+01 13 6.49755273e+01 -9.65110797e+01 -1.23939848e+02 | 6.49755273e+01 -9.65110797e+01 -1.23939848e+02 14 9.94681687e+01 1.20181811e+02 1.06843695e+02 | 9.94681687e+01 1.20181811e+02 1.06843695e+02 15 -9.48469730e+01 2.02925083e+01 3.52870128e+01 | -9.48469730e+01 2.02925083e+01 3.52870128e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = FTF (Configuration in file "config-Mo-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)) = 197.07550030571306 2^p V(r_1,...,r_N) = 197.07550030571312 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 -1.12885505e+02 6.33780426e+01 -8.38114708e+01 | -1.12885505e+02 6.33780426e+01 -8.38114708e+01 1 9.96582758e+01 -5.63295848e+01 -6.92073167e+01 | 9.96582758e+01 -5.63295848e+01 -6.92073167e+01 2 8.24823031e+01 1.00911266e+01 6.55466385e+01 | 8.24823031e+01 1.00911266e+01 6.55466385e+01 3 -6.92550734e+01 -1.71395845e+01 8.74721490e+01 | -6.92550734e+01 -1.71395845e+01 8.74721490e+01 4 -1.12885505e+02 6.33780426e+01 -8.38114708e+01 | -1.12885505e+02 6.33780426e+01 -8.38114708e+01 5 9.96582758e+01 -5.63295848e+01 -6.92073167e+01 | 9.96582758e+01 -5.63295848e+01 -6.92073167e+01 6 8.24823031e+01 1.00911266e+01 6.55466385e+01 | 8.24823031e+01 1.00911266e+01 6.55466385e+01 7 -6.92550734e+01 -1.71395845e+01 8.74721490e+01 | -6.92550734e+01 -1.71395845e+01 8.74721490e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = FFT (Configuration in file "config-Mo-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)) = 382.4590793535948 2^p V(r_1,...,r_N) = 382.45907935359514 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 -1.77958055e+02 -1.45782619e+02 -2.57600698e+01 | -1.77958055e+02 -1.45782619e+02 -2.57600698e+01 1 1.28197169e+02 1.45058856e+02 -7.66759678e+01 | 1.28197169e+02 1.45058856e+02 -7.66759678e+01 2 1.54177514e+02 -1.20925164e+02 8.18255421e+01 | 1.54177514e+02 -1.20925164e+02 8.18255421e+01 3 -1.04416629e+02 1.21648927e+02 2.06104955e+01 | -1.04416629e+02 1.21648927e+02 2.06104955e+01 4 -1.77958055e+02 -1.45782619e+02 -2.57600698e+01 | -1.77958055e+02 -1.45782619e+02 -2.57600698e+01 5 1.28197169e+02 1.45058856e+02 -7.66759678e+01 | 1.28197169e+02 1.45058856e+02 -7.66759678e+01 6 1.54177514e+02 -1.20925164e+02 8.18255421e+01 | 1.54177514e+02 -1.20925164e+02 8.18255421e+01 7 -1.04416629e+02 1.21648927e+02 2.06104955e+01 | -1.04416629e+02 1.21648927e+02 2.06104955e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Mo, PBC = TTT (Configuration in file "config-CuMo-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)) = 993.3913045733008 2^p V(r_1,...,r_N) = 993.3913045733016 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 1.05754914e+02 3.72067396e+00 -5.41696879e+01 | 1.05754914e+02 3.72067396e+00 -5.41696879e+01 1 8.70491166e+01 -1.31719646e+01 8.23079862e+01 | 8.70491166e+01 -1.31719646e+01 8.23079862e+01 2 -9.60424749e+01 5.23275748e+00 1.33477061e+02 | -9.60424749e+01 5.23275748e+00 1.33477061e+02 3 -9.67615553e+01 4.21853318e+00 -1.61615359e+02 | -9.67615553e+01 4.21853318e+00 -1.61615359e+02 4 1.05754914e+02 3.72067396e+00 -5.41696879e+01 | 1.05754914e+02 3.72067396e+00 -5.41696879e+01 5 8.70491166e+01 -1.31719646e+01 8.23079862e+01 | 8.70491166e+01 -1.31719646e+01 8.23079862e+01 6 -9.60424749e+01 5.23275748e+00 1.33477061e+02 | -9.60424749e+01 5.23275748e+00 1.33477061e+02 7 -9.67615553e+01 4.21853318e+00 -1.61615359e+02 | -9.67615553e+01 4.21853318e+00 -1.61615359e+02 8 1.05754914e+02 3.72067396e+00 -5.41696879e+01 | 1.05754914e+02 3.72067396e+00 -5.41696879e+01 9 8.70491166e+01 -1.31719646e+01 8.23079862e+01 | 8.70491166e+01 -1.31719646e+01 8.23079862e+01 10 -9.60424749e+01 5.23275748e+00 1.33477061e+02 | -9.60424749e+01 5.23275748e+00 1.33477061e+02 11 -9.67615553e+01 4.21853318e+00 -1.61615359e+02 | -9.67615553e+01 4.21853318e+00 -1.61615359e+02 12 1.05754914e+02 3.72067396e+00 -5.41696879e+01 | 1.05754914e+02 3.72067396e+00 -5.41696879e+01 13 8.70491166e+01 -1.31719646e+01 8.23079862e+01 | 8.70491166e+01 -1.31719646e+01 8.23079862e+01 14 -9.60424749e+01 5.23275748e+00 1.33477061e+02 | -9.60424749e+01 5.23275748e+00 1.33477061e+02 15 -9.67615553e+01 4.21853318e+00 -1.61615359e+02 | -9.67615553e+01 4.21853318e+00 -1.61615359e+02 16 1.05754914e+02 3.72067396e+00 -5.41696879e+01 | 1.05754914e+02 3.72067396e+00 -5.41696879e+01 17 8.70491166e+01 -1.31719646e+01 8.23079862e+01 | 8.70491166e+01 -1.31719646e+01 8.23079862e+01 18 -9.60424749e+01 5.23275748e+00 1.33477061e+02 | -9.60424749e+01 5.23275748e+00 1.33477061e+02 19 -9.67615553e+01 4.21853318e+00 -1.61615359e+02 | -9.67615553e+01 4.21853318e+00 -1.61615359e+02 20 1.05754914e+02 3.72067396e+00 -5.41696879e+01 | 1.05754914e+02 3.72067396e+00 -5.41696879e+01 21 8.70491166e+01 -1.31719646e+01 8.23079862e+01 | 8.70491166e+01 -1.31719646e+01 8.23079862e+01 22 -9.60424749e+01 5.23275748e+00 1.33477061e+02 | -9.60424749e+01 5.23275748e+00 1.33477061e+02 23 -9.67615553e+01 4.21853318e+00 -1.61615359e+02 | -9.67615553e+01 4.21853318e+00 -1.61615359e+02 24 1.05754914e+02 3.72067396e+00 -5.41696879e+01 | 1.05754914e+02 3.72067396e+00 -5.41696879e+01 25 8.70491166e+01 -1.31719646e+01 8.23079862e+01 | 8.70491166e+01 -1.31719646e+01 8.23079862e+01 26 -9.60424749e+01 5.23275748e+00 1.33477061e+02 | -9.60424749e+01 5.23275748e+00 1.33477061e+02 27 -9.67615553e+01 4.21853318e+00 -1.61615359e+02 | -9.67615553e+01 4.21853318e+00 -1.61615359e+02 28 1.05754914e+02 3.72067396e+00 -5.41696879e+01 | 1.05754914e+02 3.72067396e+00 -5.41696879e+01 29 8.70491166e+01 -1.31719646e+01 8.23079862e+01 | 8.70491166e+01 -1.31719646e+01 8.23079862e+01 30 -9.60424749e+01 5.23275748e+00 1.33477061e+02 | -9.60424749e+01 5.23275748e+00 1.33477061e+02 31 -9.67615553e+01 4.21853318e+00 -1.61615359e+02 | -9.67615553e+01 4.21853318e+00 -1.61615359e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Mo, PBC = TTF (Configuration in file "config-CuMo-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)) = 433.02583372057006 2^p V(r_1,...,r_N) = 433.02583372057023 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 -3.46679754e+00 2.73632468e+01 -9.97282762e+01 | -3.46679754e+00 2.73632468e+01 -9.97282762e+01 1 5.72343414e+00 -9.03627579e+01 -1.07257488e+02 | 5.72343414e+00 -9.03627579e+01 -1.07257488e+02 2 4.40161259e+01 1.17814461e+02 1.43320918e+02 | 4.40161259e+01 1.17814461e+02 1.43320918e+02 3 -4.62727625e+01 -5.48149500e+01 6.36648459e+01 | -4.62727625e+01 -5.48149500e+01 6.36648459e+01 4 -3.46679754e+00 2.73632468e+01 -9.97282762e+01 | -3.46679754e+00 2.73632468e+01 -9.97282762e+01 5 5.72343414e+00 -9.03627579e+01 -1.07257488e+02 | 5.72343414e+00 -9.03627579e+01 -1.07257488e+02 6 4.40161259e+01 1.17814461e+02 1.43320918e+02 | 4.40161259e+01 1.17814461e+02 1.43320918e+02 7 -4.62727625e+01 -5.48149500e+01 6.36648459e+01 | -4.62727625e+01 -5.48149500e+01 6.36648459e+01 8 -3.46679754e+00 2.73632468e+01 -9.97282762e+01 | -3.46679754e+00 2.73632468e+01 -9.97282762e+01 9 5.72343414e+00 -9.03627579e+01 -1.07257488e+02 | 5.72343414e+00 -9.03627579e+01 -1.07257488e+02 10 4.40161259e+01 1.17814461e+02 1.43320918e+02 | 4.40161259e+01 1.17814461e+02 1.43320918e+02 11 -4.62727625e+01 -5.48149500e+01 6.36648459e+01 | -4.62727625e+01 -5.48149500e+01 6.36648459e+01 12 -3.46679754e+00 2.73632468e+01 -9.97282762e+01 | -3.46679754e+00 2.73632468e+01 -9.97282762e+01 13 5.72343414e+00 -9.03627579e+01 -1.07257488e+02 | 5.72343414e+00 -9.03627579e+01 -1.07257488e+02 14 4.40161259e+01 1.17814461e+02 1.43320918e+02 | 4.40161259e+01 1.17814461e+02 1.43320918e+02 15 -4.62727625e+01 -5.48149500e+01 6.36648459e+01 | -4.62727625e+01 -5.48149500e+01 6.36648459e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Mo, PBC = TFT (Configuration in file "config-CuMo-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)) = 312.19930822853166 2^p V(r_1,...,r_N) = 312.1993082285315 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 -2.49133824e-01 -4.76131477e+01 7.11151155e+00 | -2.49133824e-01 -4.76131477e+01 7.11151155e+00 1 1.94805310e+01 6.21753133e+01 -4.56740787e+01 | 1.94805310e+01 6.21753133e+01 -4.56740787e+01 2 4.87327744e+01 -1.43664437e+02 2.03654150e+01 | 4.87327744e+01 -1.43664437e+02 2.03654150e+01 3 -6.79641716e+01 1.29102271e+02 1.81971522e+01 | -6.79641716e+01 1.29102271e+02 1.81971522e+01 4 -2.49133824e-01 -4.76131477e+01 7.11151155e+00 | -2.49133824e-01 -4.76131477e+01 7.11151155e+00 5 1.94805310e+01 6.21753133e+01 -4.56740787e+01 | 1.94805310e+01 6.21753133e+01 -4.56740787e+01 6 4.87327744e+01 -1.43664437e+02 2.03654150e+01 | 4.87327744e+01 -1.43664437e+02 2.03654150e+01 7 -6.79641716e+01 1.29102271e+02 1.81971522e+01 | -6.79641716e+01 1.29102271e+02 1.81971522e+01 8 -2.49133824e-01 -4.76131477e+01 7.11151155e+00 | -2.49133824e-01 -4.76131477e+01 7.11151155e+00 9 1.94805310e+01 6.21753133e+01 -4.56740787e+01 | 1.94805310e+01 6.21753133e+01 -4.56740787e+01 10 4.87327744e+01 -1.43664437e+02 2.03654150e+01 | 4.87327744e+01 -1.43664437e+02 2.03654150e+01 11 -6.79641716e+01 1.29102271e+02 1.81971522e+01 | -6.79641716e+01 1.29102271e+02 1.81971522e+01 12 -2.49133824e-01 -4.76131477e+01 7.11151155e+00 | -2.49133824e-01 -4.76131477e+01 7.11151155e+00 13 1.94805310e+01 6.21753133e+01 -4.56740787e+01 | 1.94805310e+01 6.21753133e+01 -4.56740787e+01 14 4.87327744e+01 -1.43664437e+02 2.03654150e+01 | 4.87327744e+01 -1.43664437e+02 2.03654150e+01 15 -6.79641716e+01 1.29102271e+02 1.81971522e+01 | -6.79641716e+01 1.29102271e+02 1.81971522e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Mo, PBC = TFF (Configuration in file "config-CuMo-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)) = 265.0646505642191 2^p V(r_1,...,r_N) = 265.0646505642191 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 -6.68817097e+01 -9.61851369e+01 -7.45453965e+01 | -6.68817097e+01 -9.61851369e+01 -7.45453965e+01 1 6.05281163e+01 1.12648042e+02 -1.38334309e+02 | 6.05281163e+01 1.12648042e+02 -1.38334309e+02 2 7.04838818e+01 -1.10926779e+02 1.15020267e+02 | 7.04838818e+01 -1.10926779e+02 1.15020267e+02 3 -6.41302884e+01 9.44638740e+01 9.78594385e+01 | -6.41302884e+01 9.44638740e+01 9.78594385e+01 4 -6.68817097e+01 -9.61851369e+01 -7.45453965e+01 | -6.68817097e+01 -9.61851369e+01 -7.45453965e+01 5 6.05281163e+01 1.12648042e+02 -1.38334309e+02 | 6.05281163e+01 1.12648042e+02 -1.38334309e+02 6 7.04838818e+01 -1.10926779e+02 1.15020267e+02 | 7.04838818e+01 -1.10926779e+02 1.15020267e+02 7 -6.41302884e+01 9.44638740e+01 9.78594385e+01 | -6.41302884e+01 9.44638740e+01 9.78594385e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Mo, PBC = FTT (Configuration in file "config-CuMo-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)) = 678.8022934705609 2^p V(r_1,...,r_N) = 678.802293470561 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 -8.96275419e+01 -9.02899632e+00 -2.94792071e+01 | -8.96275419e+01 -9.02899632e+00 -2.94792071e+01 1 1.08946532e+02 -4.88640236e+01 1.18155870e+02 | 1.08946532e+02 -4.88640236e+01 1.18155870e+02 2 1.41274450e+02 1.15225544e+02 -4.63918124e+01 | 1.41274450e+02 1.15225544e+02 -4.63918124e+01 3 -1.60593440e+02 -5.73325245e+01 -4.22848504e+01 | -1.60593440e+02 -5.73325245e+01 -4.22848504e+01 4 -8.96275419e+01 -9.02899632e+00 -2.94792071e+01 | -8.96275419e+01 -9.02899632e+00 -2.94792071e+01 5 1.08946532e+02 -4.88640236e+01 1.18155870e+02 | 1.08946532e+02 -4.88640236e+01 1.18155870e+02 6 1.41274450e+02 1.15225544e+02 -4.63918124e+01 | 1.41274450e+02 1.15225544e+02 -4.63918124e+01 7 -1.60593440e+02 -5.73325245e+01 -4.22848504e+01 | -1.60593440e+02 -5.73325245e+01 -4.22848504e+01 8 -8.96275419e+01 -9.02899632e+00 -2.94792071e+01 | -8.96275419e+01 -9.02899632e+00 -2.94792071e+01 9 1.08946532e+02 -4.88640236e+01 1.18155870e+02 | 1.08946532e+02 -4.88640236e+01 1.18155870e+02 10 1.41274450e+02 1.15225544e+02 -4.63918124e+01 | 1.41274450e+02 1.15225544e+02 -4.63918124e+01 11 -1.60593440e+02 -5.73325245e+01 -4.22848504e+01 | -1.60593440e+02 -5.73325245e+01 -4.22848504e+01 12 -8.96275419e+01 -9.02899632e+00 -2.94792071e+01 | -8.96275419e+01 -9.02899632e+00 -2.94792071e+01 13 1.08946532e+02 -4.88640236e+01 1.18155870e+02 | 1.08946532e+02 -4.88640236e+01 1.18155870e+02 14 1.41274450e+02 1.15225544e+02 -4.63918124e+01 | 1.41274450e+02 1.15225544e+02 -4.63918124e+01 15 -1.60593440e+02 -5.73325245e+01 -4.22848504e+01 | -1.60593440e+02 -5.73325245e+01 -4.22848504e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Mo, PBC = FTF (Configuration in file "config-CuMo-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)) = 75.13166670011337 2^p V(r_1,...,r_N) = 75.13166670011337 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 -3.89337378e+01 1.24526362e+00 -4.65341896e+01 | -3.89337378e+01 1.24526362e+00 -4.65341896e+01 1 3.65265816e+01 2.97381417e+01 -6.68620494e+01 | 3.65265816e+01 2.97381417e+01 -6.68620494e+01 2 4.72016837e+01 -2.35253323e+01 7.03433734e+01 | 4.72016837e+01 -2.35253323e+01 7.03433734e+01 3 -4.47945275e+01 -7.45807305e+00 4.30528656e+01 | -4.47945275e+01 -7.45807305e+00 4.30528656e+01 4 -3.89337378e+01 1.24526362e+00 -4.65341896e+01 | -3.89337378e+01 1.24526362e+00 -4.65341896e+01 5 3.65265816e+01 2.97381417e+01 -6.68620494e+01 | 3.65265816e+01 2.97381417e+01 -6.68620494e+01 6 4.72016837e+01 -2.35253323e+01 7.03433734e+01 | 4.72016837e+01 -2.35253323e+01 7.03433734e+01 7 -4.47945275e+01 -7.45807305e+00 4.30528656e+01 | -4.47945275e+01 -7.45807305e+00 4.30528656e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Mo, PBC = FFT (Configuration in file "config-CuMo-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)) = 353.9940600335577 2^p V(r_1,...,r_N) = 353.9940600335576 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 -9.50734497e+01 -8.18485071e+01 -7.43451071e+01 | -9.50734497e+01 -8.18485071e+01 -7.43451071e+01 1 8.90890771e+01 1.24693360e+02 -5.99538616e+01 | 8.90890771e+01 1.24693360e+02 -5.99538616e+01 2 1.64223443e+02 -1.89503835e+02 6.47837506e+01 | 1.64223443e+02 -1.89503835e+02 6.47837506e+01 3 -1.58239071e+02 1.46658983e+02 6.95152181e+01 | -1.58239071e+02 1.46658983e+02 6.95152181e+01 4 -9.50734497e+01 -8.18485071e+01 -7.43451071e+01 | -9.50734497e+01 -8.18485071e+01 -7.43451071e+01 5 8.90890771e+01 1.24693360e+02 -5.99538616e+01 | 8.90890771e+01 1.24693360e+02 -5.99538616e+01 6 1.64223443e+02 -1.89503835e+02 6.47837506e+01 | 1.64223443e+02 -1.89503835e+02 6.47837506e+01 7 -1.58239071e+02 1.46658983e+02 6.95152181e+01 | -1.58239071e+02 1.46658983e+02 6.95152181e+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.