!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_JeongParkDo_2018_PdCu__MO_353393547686_000 Supported species : Cu Pd 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)) = 12.68941507882829 2^p V(r_1,...,r_N) = 12.68941507882824 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 1.38667921e+01 -1.45951151e+01 2.41161820e+00 | 1.38667921e+01 -1.45951151e+01 2.41161820e+00 1 -1.87015093e+01 9.70518353e+00 -1.32896234e-01 | -1.87015093e+01 9.70518353e+00 -1.32896234e-01 2 -2.59831820e+00 1.73356429e+00 -5.72749295e+00 | -2.59831820e+00 1.73356429e+00 -5.72749295e+00 3 7.43303542e+00 3.15636726e+00 3.44877099e+00 | 7.43303542e+00 3.15636726e+00 3.44877099e+00 4 1.38667921e+01 -1.45951151e+01 2.41161820e+00 | 1.38667921e+01 -1.45951151e+01 2.41161820e+00 5 -1.87015093e+01 9.70518353e+00 -1.32896234e-01 | -1.87015093e+01 9.70518353e+00 -1.32896234e-01 6 -2.59831820e+00 1.73356429e+00 -5.72749295e+00 | -2.59831820e+00 1.73356429e+00 -5.72749295e+00 7 7.43303542e+00 3.15636726e+00 3.44877099e+00 | 7.43303542e+00 3.15636726e+00 3.44877099e+00 8 1.38667921e+01 -1.45951151e+01 2.41161820e+00 | 1.38667921e+01 -1.45951151e+01 2.41161820e+00 9 -1.87015093e+01 9.70518353e+00 -1.32896234e-01 | -1.87015093e+01 9.70518353e+00 -1.32896234e-01 10 -2.59831820e+00 1.73356429e+00 -5.72749295e+00 | -2.59831820e+00 1.73356429e+00 -5.72749295e+00 11 7.43303542e+00 3.15636726e+00 3.44877099e+00 | 7.43303542e+00 3.15636726e+00 3.44877099e+00 12 1.38667921e+01 -1.45951151e+01 2.41161820e+00 | 1.38667921e+01 -1.45951151e+01 2.41161820e+00 13 -1.87015093e+01 9.70518353e+00 -1.32896234e-01 | -1.87015093e+01 9.70518353e+00 -1.32896234e-01 14 -2.59831820e+00 1.73356429e+00 -5.72749295e+00 | -2.59831820e+00 1.73356429e+00 -5.72749295e+00 15 7.43303542e+00 3.15636726e+00 3.44877099e+00 | 7.43303542e+00 3.15636726e+00 3.44877099e+00 16 1.38667921e+01 -1.45951151e+01 2.41161820e+00 | 1.38667921e+01 -1.45951151e+01 2.41161820e+00 17 -1.87015093e+01 9.70518353e+00 -1.32896234e-01 | -1.87015093e+01 9.70518353e+00 -1.32896234e-01 18 -2.59831820e+00 1.73356429e+00 -5.72749295e+00 | -2.59831820e+00 1.73356429e+00 -5.72749295e+00 19 7.43303542e+00 3.15636726e+00 3.44877099e+00 | 7.43303542e+00 3.15636726e+00 3.44877099e+00 20 1.38667921e+01 -1.45951151e+01 2.41161820e+00 | 1.38667921e+01 -1.45951151e+01 2.41161820e+00 21 -1.87015093e+01 9.70518353e+00 -1.32896234e-01 | -1.87015093e+01 9.70518353e+00 -1.32896234e-01 22 -2.59831820e+00 1.73356429e+00 -5.72749295e+00 | -2.59831820e+00 1.73356429e+00 -5.72749295e+00 23 7.43303542e+00 3.15636726e+00 3.44877099e+00 | 7.43303542e+00 3.15636726e+00 3.44877099e+00 24 1.38667921e+01 -1.45951151e+01 2.41161820e+00 | 1.38667921e+01 -1.45951151e+01 2.41161820e+00 25 -1.87015093e+01 9.70518353e+00 -1.32896234e-01 | -1.87015093e+01 9.70518353e+00 -1.32896234e-01 26 -2.59831820e+00 1.73356429e+00 -5.72749295e+00 | -2.59831820e+00 1.73356429e+00 -5.72749295e+00 27 7.43303542e+00 3.15636726e+00 3.44877099e+00 | 7.43303542e+00 3.15636726e+00 3.44877099e+00 28 1.38667921e+01 -1.45951151e+01 2.41161820e+00 | 1.38667921e+01 -1.45951151e+01 2.41161820e+00 29 -1.87015093e+01 9.70518353e+00 -1.32896234e-01 | -1.87015093e+01 9.70518353e+00 -1.32896234e-01 30 -2.59831820e+00 1.73356429e+00 -5.72749295e+00 | -2.59831820e+00 1.73356429e+00 -5.72749295e+00 31 7.43303542e+00 3.15636726e+00 3.44877099e+00 | 7.43303542e+00 3.15636726e+00 3.44877099e+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)) = -8.904943446596151 2^p V(r_1,...,r_N) = -8.904943446596182 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 -1.04916749e+01 -1.21615908e+01 -6.16091684e+00 | -1.04916749e+01 -1.21615908e+01 -6.16091684e+00 1 1.24801130e+01 1.46928729e+01 -1.37491129e+01 | 1.24801130e+01 1.46928729e+01 -1.37491129e+01 2 5.68844658e+00 -8.80949396e+00 1.10142255e+01 | 5.68844658e+00 -8.80949396e+00 1.10142255e+01 3 -7.67688465e+00 6.27821188e+00 8.89580424e+00 | -7.67688465e+00 6.27821188e+00 8.89580424e+00 4 -1.04916749e+01 -1.21615908e+01 -6.16091684e+00 | -1.04916749e+01 -1.21615908e+01 -6.16091684e+00 5 1.24801130e+01 1.46928729e+01 -1.37491129e+01 | 1.24801130e+01 1.46928729e+01 -1.37491129e+01 6 5.68844658e+00 -8.80949396e+00 1.10142255e+01 | 5.68844658e+00 -8.80949396e+00 1.10142255e+01 7 -7.67688465e+00 6.27821188e+00 8.89580424e+00 | -7.67688465e+00 6.27821188e+00 8.89580424e+00 8 -1.04916749e+01 -1.21615908e+01 -6.16091684e+00 | -1.04916749e+01 -1.21615908e+01 -6.16091684e+00 9 1.24801130e+01 1.46928729e+01 -1.37491129e+01 | 1.24801130e+01 1.46928729e+01 -1.37491129e+01 10 5.68844658e+00 -8.80949396e+00 1.10142255e+01 | 5.68844658e+00 -8.80949396e+00 1.10142255e+01 11 -7.67688465e+00 6.27821188e+00 8.89580424e+00 | -7.67688465e+00 6.27821188e+00 8.89580424e+00 12 -1.04916749e+01 -1.21615908e+01 -6.16091684e+00 | -1.04916749e+01 -1.21615908e+01 -6.16091684e+00 13 1.24801130e+01 1.46928729e+01 -1.37491129e+01 | 1.24801130e+01 1.46928729e+01 -1.37491129e+01 14 5.68844658e+00 -8.80949396e+00 1.10142255e+01 | 5.68844658e+00 -8.80949396e+00 1.10142255e+01 15 -7.67688465e+00 6.27821188e+00 8.89580424e+00 | -7.67688465e+00 6.27821188e+00 8.89580424e+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)) = 15.935344901156522 2^p V(r_1,...,r_N) = 15.935344901156494 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 -1.73179999e+01 -1.27496137e+01 1.25925909e+01 | -1.73179999e+01 -1.27496137e+01 1.25925909e+01 1 1.73409793e+01 1.80358056e+01 1.57588167e+01 | 1.73409793e+01 1.80358056e+01 1.57588167e+01 2 1.78089420e+01 -2.21054170e+01 -1.67993239e+01 | 1.78089420e+01 -2.21054170e+01 -1.67993239e+01 3 -1.78319213e+01 1.68192252e+01 -1.15520837e+01 | -1.78319213e+01 1.68192252e+01 -1.15520837e+01 4 -1.73179999e+01 -1.27496137e+01 1.25925909e+01 | -1.73179999e+01 -1.27496137e+01 1.25925909e+01 5 1.73409793e+01 1.80358056e+01 1.57588167e+01 | 1.73409793e+01 1.80358056e+01 1.57588167e+01 6 1.78089420e+01 -2.21054170e+01 -1.67993239e+01 | 1.78089420e+01 -2.21054170e+01 -1.67993239e+01 7 -1.78319213e+01 1.68192252e+01 -1.15520837e+01 | -1.78319213e+01 1.68192252e+01 -1.15520837e+01 8 -1.73179999e+01 -1.27496137e+01 1.25925909e+01 | -1.73179999e+01 -1.27496137e+01 1.25925909e+01 9 1.73409793e+01 1.80358056e+01 1.57588167e+01 | 1.73409793e+01 1.80358056e+01 1.57588167e+01 10 1.78089420e+01 -2.21054170e+01 -1.67993239e+01 | 1.78089420e+01 -2.21054170e+01 -1.67993239e+01 11 -1.78319213e+01 1.68192252e+01 -1.15520837e+01 | -1.78319213e+01 1.68192252e+01 -1.15520837e+01 12 -1.73179999e+01 -1.27496137e+01 1.25925909e+01 | -1.73179999e+01 -1.27496137e+01 1.25925909e+01 13 1.73409793e+01 1.80358056e+01 1.57588167e+01 | 1.73409793e+01 1.80358056e+01 1.57588167e+01 14 1.78089420e+01 -2.21054170e+01 -1.67993239e+01 | 1.78089420e+01 -2.21054170e+01 -1.67993239e+01 15 -1.78319213e+01 1.68192252e+01 -1.15520837e+01 | -1.78319213e+01 1.68192252e+01 -1.15520837e+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)) = -13.212166907673426 2^p V(r_1,...,r_N) = -13.212166907673424 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 -8.25704105e+00 -1.02546646e+01 -3.13555745e+00 | -8.25704105e+00 -1.02546646e+01 -3.13555745e+00 1 8.26447047e+00 1.00524233e+01 -2.78164334e+00 | 8.26447047e+00 1.00524233e+01 -2.78164334e+00 2 3.46788265e+00 -4.38168898e+00 2.86724131e+00 | 3.46788265e+00 -4.38168898e+00 2.86724131e+00 3 -3.47531207e+00 4.58393021e+00 3.04995947e+00 | -3.47531207e+00 4.58393021e+00 3.04995947e+00 4 -8.25704105e+00 -1.02546646e+01 -3.13555745e+00 | -8.25704105e+00 -1.02546646e+01 -3.13555745e+00 5 8.26447047e+00 1.00524233e+01 -2.78164334e+00 | 8.26447047e+00 1.00524233e+01 -2.78164334e+00 6 3.46788265e+00 -4.38168898e+00 2.86724131e+00 | 3.46788265e+00 -4.38168898e+00 2.86724131e+00 7 -3.47531207e+00 4.58393021e+00 3.04995947e+00 | -3.47531207e+00 4.58393021e+00 3.04995947e+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)) = 18.743726874879066 2^p V(r_1,...,r_N) = 18.74372687487911 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 -1.20832437e+01 -2.15853189e+01 2.96672144e+01 | -1.20832437e+01 -2.15853189e+01 2.96672144e+01 1 1.00970815e+01 -1.40777683e+01 -8.89634406e-01 | 1.00970815e+01 -1.40777683e+01 -8.89634406e-01 2 1.23039313e+01 1.20801076e+01 -3.93298804e-01 | 1.23039313e+01 1.20801076e+01 -3.93298804e-01 3 -1.03177690e+01 2.35829796e+01 -2.83842812e+01 | -1.03177690e+01 2.35829796e+01 -2.83842812e+01 4 -1.20832437e+01 -2.15853189e+01 2.96672144e+01 | -1.20832437e+01 -2.15853189e+01 2.96672144e+01 5 1.00970815e+01 -1.40777683e+01 -8.89634406e-01 | 1.00970815e+01 -1.40777683e+01 -8.89634406e-01 6 1.23039313e+01 1.20801076e+01 -3.93298804e-01 | 1.23039313e+01 1.20801076e+01 -3.93298804e-01 7 -1.03177690e+01 2.35829796e+01 -2.83842812e+01 | -1.03177690e+01 2.35829796e+01 -2.83842812e+01 8 -1.20832437e+01 -2.15853189e+01 2.96672144e+01 | -1.20832437e+01 -2.15853189e+01 2.96672144e+01 9 1.00970815e+01 -1.40777683e+01 -8.89634406e-01 | 1.00970815e+01 -1.40777683e+01 -8.89634406e-01 10 1.23039313e+01 1.20801076e+01 -3.93298804e-01 | 1.23039313e+01 1.20801076e+01 -3.93298804e-01 11 -1.03177690e+01 2.35829796e+01 -2.83842812e+01 | -1.03177690e+01 2.35829796e+01 -2.83842812e+01 12 -1.20832437e+01 -2.15853189e+01 2.96672144e+01 | -1.20832437e+01 -2.15853189e+01 2.96672144e+01 13 1.00970815e+01 -1.40777683e+01 -8.89634406e-01 | 1.00970815e+01 -1.40777683e+01 -8.89634406e-01 14 1.23039313e+01 1.20801076e+01 -3.93298804e-01 | 1.23039313e+01 1.20801076e+01 -3.93298804e-01 15 -1.03177690e+01 2.35829796e+01 -2.83842812e+01 | -1.03177690e+01 2.35829796e+01 -2.83842812e+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)) = 6.3957691141139605 2^p V(r_1,...,r_N) = 6.395769114113965 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 -1.81964245e+01 2.49040123e+00 -1.80899029e+01 | -1.81964245e+01 2.49040123e+00 -1.80899029e+01 1 1.46357769e+01 -1.12358743e+01 -1.65665920e+01 | 1.46357769e+01 -1.12358743e+01 -1.65665920e+01 2 1.88749875e+01 6.47155459e+00 2.24252576e+01 | 1.88749875e+01 6.47155459e+00 2.24252576e+01 3 -1.53143399e+01 2.27391847e+00 1.22312374e+01 | -1.53143399e+01 2.27391847e+00 1.22312374e+01 4 -1.81964245e+01 2.49040123e+00 -1.80899029e+01 | -1.81964245e+01 2.49040123e+00 -1.80899029e+01 5 1.46357769e+01 -1.12358743e+01 -1.65665920e+01 | 1.46357769e+01 -1.12358743e+01 -1.65665920e+01 6 1.88749875e+01 6.47155459e+00 2.24252576e+01 | 1.88749875e+01 6.47155459e+00 2.24252576e+01 7 -1.53143399e+01 2.27391847e+00 1.22312374e+01 | -1.53143399e+01 2.27391847e+00 1.22312374e+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)) = 24.397643771907088 2^p V(r_1,...,r_N) = 24.39764377190711 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 -1.88450591e+01 -2.33969473e+01 -1.25715250e+01 | -1.88450591e+01 -2.33969473e+01 -1.25715250e+01 1 1.81206477e+01 2.22811337e+01 -4.47199514e+00 | 1.81206477e+01 2.22811337e+01 -4.47199514e+00 2 3.68358483e+01 -2.79176055e+01 3.86488944e+00 | 3.68358483e+01 -2.79176055e+01 3.86488944e+00 3 -3.61114368e+01 2.90334191e+01 1.31786307e+01 | -3.61114368e+01 2.90334191e+01 1.31786307e+01 4 -1.88450591e+01 -2.33969473e+01 -1.25715250e+01 | -1.88450591e+01 -2.33969473e+01 -1.25715250e+01 5 1.81206477e+01 2.22811337e+01 -4.47199514e+00 | 1.81206477e+01 2.22811337e+01 -4.47199514e+00 6 3.68358483e+01 -2.79176055e+01 3.86488944e+00 | 3.68358483e+01 -2.79176055e+01 3.86488944e+00 7 -3.61114368e+01 2.90334191e+01 1.31786307e+01 | -3.61114368e+01 2.90334191e+01 1.31786307e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TTT (Configuration in file "config-Pd-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)) = 531.0737750270426 2^p V(r_1,...,r_N) = 531.0737750270425 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 8.06775793e+00 -7.24892080e+01 8.71405925e+01 | 8.06775793e+00 -7.24892080e+01 8.71405925e+01 1 1.57705110e+01 1.19056857e+01 -4.42853095e+01 | 1.57705110e+01 1.19056857e+01 -4.42853095e+01 2 -1.98495511e+01 -2.08282400e+01 -6.49601992e+00 | -1.98495511e+01 -2.08282400e+01 -6.49601992e+00 3 -3.98871777e+00 8.14117623e+01 -3.63592630e+01 | -3.98871777e+00 8.14117623e+01 -3.63592630e+01 4 8.06775793e+00 -7.24892080e+01 8.71405925e+01 | 8.06775793e+00 -7.24892080e+01 8.71405925e+01 5 1.57705110e+01 1.19056857e+01 -4.42853095e+01 | 1.57705110e+01 1.19056857e+01 -4.42853095e+01 6 -1.98495511e+01 -2.08282400e+01 -6.49601992e+00 | -1.98495511e+01 -2.08282400e+01 -6.49601992e+00 7 -3.98871777e+00 8.14117623e+01 -3.63592630e+01 | -3.98871777e+00 8.14117623e+01 -3.63592630e+01 8 8.06775793e+00 -7.24892080e+01 8.71405925e+01 | 8.06775793e+00 -7.24892080e+01 8.71405925e+01 9 1.57705110e+01 1.19056857e+01 -4.42853095e+01 | 1.57705110e+01 1.19056857e+01 -4.42853095e+01 10 -1.98495511e+01 -2.08282400e+01 -6.49601992e+00 | -1.98495511e+01 -2.08282400e+01 -6.49601992e+00 11 -3.98871777e+00 8.14117623e+01 -3.63592630e+01 | -3.98871777e+00 8.14117623e+01 -3.63592630e+01 12 8.06775793e+00 -7.24892080e+01 8.71405925e+01 | 8.06775793e+00 -7.24892080e+01 8.71405925e+01 13 1.57705110e+01 1.19056857e+01 -4.42853095e+01 | 1.57705110e+01 1.19056857e+01 -4.42853095e+01 14 -1.98495511e+01 -2.08282400e+01 -6.49601992e+00 | -1.98495511e+01 -2.08282400e+01 -6.49601992e+00 15 -3.98871777e+00 8.14117623e+01 -3.63592630e+01 | -3.98871777e+00 8.14117623e+01 -3.63592630e+01 16 8.06775793e+00 -7.24892080e+01 8.71405925e+01 | 8.06775793e+00 -7.24892080e+01 8.71405925e+01 17 1.57705110e+01 1.19056857e+01 -4.42853095e+01 | 1.57705110e+01 1.19056857e+01 -4.42853095e+01 18 -1.98495511e+01 -2.08282400e+01 -6.49601992e+00 | -1.98495511e+01 -2.08282400e+01 -6.49601992e+00 19 -3.98871777e+00 8.14117623e+01 -3.63592630e+01 | -3.98871777e+00 8.14117623e+01 -3.63592630e+01 20 8.06775793e+00 -7.24892080e+01 8.71405925e+01 | 8.06775793e+00 -7.24892080e+01 8.71405925e+01 21 1.57705110e+01 1.19056857e+01 -4.42853095e+01 | 1.57705110e+01 1.19056857e+01 -4.42853095e+01 22 -1.98495511e+01 -2.08282400e+01 -6.49601992e+00 | -1.98495511e+01 -2.08282400e+01 -6.49601992e+00 23 -3.98871777e+00 8.14117623e+01 -3.63592630e+01 | -3.98871777e+00 8.14117623e+01 -3.63592630e+01 24 8.06775793e+00 -7.24892080e+01 8.71405925e+01 | 8.06775793e+00 -7.24892080e+01 8.71405925e+01 25 1.57705110e+01 1.19056857e+01 -4.42853095e+01 | 1.57705110e+01 1.19056857e+01 -4.42853095e+01 26 -1.98495511e+01 -2.08282400e+01 -6.49601992e+00 | -1.98495511e+01 -2.08282400e+01 -6.49601992e+00 27 -3.98871777e+00 8.14117623e+01 -3.63592630e+01 | -3.98871777e+00 8.14117623e+01 -3.63592630e+01 28 8.06775793e+00 -7.24892080e+01 8.71405925e+01 | 8.06775793e+00 -7.24892080e+01 8.71405925e+01 29 1.57705110e+01 1.19056857e+01 -4.42853095e+01 | 1.57705110e+01 1.19056857e+01 -4.42853095e+01 30 -1.98495511e+01 -2.08282400e+01 -6.49601992e+00 | -1.98495511e+01 -2.08282400e+01 -6.49601992e+00 31 -3.98871777e+00 8.14117623e+01 -3.63592630e+01 | -3.98871777e+00 8.14117623e+01 -3.63592630e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TTF (Configuration in file "config-Pd-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)) = 151.2049676521219 2^p V(r_1,...,r_N) = 151.204967652122 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 -1.30897966e+01 -1.47981093e+01 -4.15800728e+01 | -1.30897966e+01 -1.47981093e+01 -4.15800728e+01 1 1.52577847e+01 1.93590683e+01 -5.45625355e+01 | 1.52577847e+01 1.93590683e+01 -5.45625355e+01 2 9.47496215e+00 -2.39045293e+01 5.79567619e+01 | 9.47496215e+00 -2.39045293e+01 5.79567619e+01 3 -1.16429503e+01 1.93435703e+01 3.81858464e+01 | -1.16429503e+01 1.93435703e+01 3.81858464e+01 4 -1.30897966e+01 -1.47981093e+01 -4.15800728e+01 | -1.30897966e+01 -1.47981093e+01 -4.15800728e+01 5 1.52577847e+01 1.93590683e+01 -5.45625355e+01 | 1.52577847e+01 1.93590683e+01 -5.45625355e+01 6 9.47496215e+00 -2.39045293e+01 5.79567619e+01 | 9.47496215e+00 -2.39045293e+01 5.79567619e+01 7 -1.16429503e+01 1.93435703e+01 3.81858464e+01 | -1.16429503e+01 1.93435703e+01 3.81858464e+01 8 -1.30897966e+01 -1.47981093e+01 -4.15800728e+01 | -1.30897966e+01 -1.47981093e+01 -4.15800728e+01 9 1.52577847e+01 1.93590683e+01 -5.45625355e+01 | 1.52577847e+01 1.93590683e+01 -5.45625355e+01 10 9.47496215e+00 -2.39045293e+01 5.79567619e+01 | 9.47496215e+00 -2.39045293e+01 5.79567619e+01 11 -1.16429503e+01 1.93435703e+01 3.81858464e+01 | -1.16429503e+01 1.93435703e+01 3.81858464e+01 12 -1.30897966e+01 -1.47981093e+01 -4.15800728e+01 | -1.30897966e+01 -1.47981093e+01 -4.15800728e+01 13 1.52577847e+01 1.93590683e+01 -5.45625355e+01 | 1.52577847e+01 1.93590683e+01 -5.45625355e+01 14 9.47496215e+00 -2.39045293e+01 5.79567619e+01 | 9.47496215e+00 -2.39045293e+01 5.79567619e+01 15 -1.16429503e+01 1.93435703e+01 3.81858464e+01 | -1.16429503e+01 1.93435703e+01 3.81858464e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TFT (Configuration in file "config-Pd-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)) = 362.66804208734635 2^p V(r_1,...,r_N) = 362.6680420873461 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 -1.54234843e+02 -1.05936449e+02 6.43099832e+01 | -1.54234843e+02 -1.05936449e+02 6.43099832e+01 1 1.02800968e+02 1.58828898e+02 3.84786683e+01 | 1.02800968e+02 1.58828898e+02 3.84786683e+01 2 5.30916158e+01 -9.72148345e+01 -9.52875702e+01 | 5.30916158e+01 -9.72148345e+01 -9.52875702e+01 3 -1.65774080e+00 4.43223852e+01 -7.50108128e+00 | -1.65774080e+00 4.43223852e+01 -7.50108128e+00 4 -1.54234843e+02 -1.05936449e+02 6.43099832e+01 | -1.54234843e+02 -1.05936449e+02 6.43099832e+01 5 1.02800968e+02 1.58828898e+02 3.84786683e+01 | 1.02800968e+02 1.58828898e+02 3.84786683e+01 6 5.30916158e+01 -9.72148345e+01 -9.52875702e+01 | 5.30916158e+01 -9.72148345e+01 -9.52875702e+01 7 -1.65774080e+00 4.43223852e+01 -7.50108128e+00 | -1.65774080e+00 4.43223852e+01 -7.50108128e+00 8 -1.54234843e+02 -1.05936449e+02 6.43099832e+01 | -1.54234843e+02 -1.05936449e+02 6.43099832e+01 9 1.02800968e+02 1.58828898e+02 3.84786683e+01 | 1.02800968e+02 1.58828898e+02 3.84786683e+01 10 5.30916158e+01 -9.72148345e+01 -9.52875702e+01 | 5.30916158e+01 -9.72148345e+01 -9.52875702e+01 11 -1.65774080e+00 4.43223852e+01 -7.50108128e+00 | -1.65774080e+00 4.43223852e+01 -7.50108128e+00 12 -1.54234843e+02 -1.05936449e+02 6.43099832e+01 | -1.54234843e+02 -1.05936449e+02 6.43099832e+01 13 1.02800968e+02 1.58828898e+02 3.84786683e+01 | 1.02800968e+02 1.58828898e+02 3.84786683e+01 14 5.30916158e+01 -9.72148345e+01 -9.52875702e+01 | 5.30916158e+01 -9.72148345e+01 -9.52875702e+01 15 -1.65774080e+00 4.43223852e+01 -7.50108128e+00 | -1.65774080e+00 4.43223852e+01 -7.50108128e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TFF (Configuration in file "config-Pd-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)) = 106.83854769469438 2^p V(r_1,...,r_N) = 106.83854769469441 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 -3.56591348e+01 -3.19265660e+01 -4.87883025e+01 | -3.56591348e+01 -3.19265660e+01 -4.87883025e+01 1 4.17160296e+01 9.93328264e+01 -1.11367359e+02 | 4.17160296e+01 9.93328264e+01 -1.11367359e+02 2 2.15704640e+01 -8.39342497e+01 1.21278502e+02 | 2.15704640e+01 -8.39342497e+01 1.21278502e+02 3 -2.76273588e+01 1.65279893e+01 3.88771593e+01 | -2.76273588e+01 1.65279893e+01 3.88771593e+01 4 -3.56591348e+01 -3.19265660e+01 -4.87883025e+01 | -3.56591348e+01 -3.19265660e+01 -4.87883025e+01 5 4.17160296e+01 9.93328264e+01 -1.11367359e+02 | 4.17160296e+01 9.93328264e+01 -1.11367359e+02 6 2.15704640e+01 -8.39342497e+01 1.21278502e+02 | 2.15704640e+01 -8.39342497e+01 1.21278502e+02 7 -2.76273588e+01 1.65279893e+01 3.88771593e+01 | -2.76273588e+01 1.65279893e+01 3.88771593e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FTT (Configuration in file "config-Pd-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)) = 152.43852064519166 2^p V(r_1,...,r_N) = 152.43852064519157 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 -3.63116584e+01 -1.61799384e+01 -4.04615076e+01 | -3.63116584e+01 -1.61799384e+01 -4.04615076e+01 1 2.44414862e+01 -4.46253666e+01 -5.93137299e+01 | 2.44414862e+01 -4.46253666e+01 -5.93137299e+01 2 3.22318740e+01 5.98979233e+01 6.18279978e+01 | 3.22318740e+01 5.98979233e+01 6.18279978e+01 3 -2.03617018e+01 9.07381634e-01 3.79472397e+01 | -2.03617018e+01 9.07381634e-01 3.79472397e+01 4 -3.63116584e+01 -1.61799384e+01 -4.04615076e+01 | -3.63116584e+01 -1.61799384e+01 -4.04615076e+01 5 2.44414862e+01 -4.46253666e+01 -5.93137299e+01 | 2.44414862e+01 -4.46253666e+01 -5.93137299e+01 6 3.22318740e+01 5.98979233e+01 6.18279978e+01 | 3.22318740e+01 5.98979233e+01 6.18279978e+01 7 -2.03617018e+01 9.07381634e-01 3.79472397e+01 | -2.03617018e+01 9.07381634e-01 3.79472397e+01 8 -3.63116584e+01 -1.61799384e+01 -4.04615076e+01 | -3.63116584e+01 -1.61799384e+01 -4.04615076e+01 9 2.44414862e+01 -4.46253666e+01 -5.93137299e+01 | 2.44414862e+01 -4.46253666e+01 -5.93137299e+01 10 3.22318740e+01 5.98979233e+01 6.18279978e+01 | 3.22318740e+01 5.98979233e+01 6.18279978e+01 11 -2.03617018e+01 9.07381634e-01 3.79472397e+01 | -2.03617018e+01 9.07381634e-01 3.79472397e+01 12 -3.63116584e+01 -1.61799384e+01 -4.04615076e+01 | -3.63116584e+01 -1.61799384e+01 -4.04615076e+01 13 2.44414862e+01 -4.46253666e+01 -5.93137299e+01 | 2.44414862e+01 -4.46253666e+01 -5.93137299e+01 14 3.22318740e+01 5.98979233e+01 6.18279978e+01 | 3.22318740e+01 5.98979233e+01 6.18279978e+01 15 -2.03617018e+01 9.07381634e-01 3.79472397e+01 | -2.03617018e+01 9.07381634e-01 3.79472397e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FTF (Configuration in file "config-Pd-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)) = 29.395478456863994 2^p V(r_1,...,r_N) = 29.395478456863994 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 -3.35879034e+01 1.10952325e+01 -2.30098541e+01 | -3.35879034e+01 1.10952325e+01 -2.30098541e+01 1 3.75256207e+01 -1.91497823e+01 -2.39396633e+01 | 3.75256207e+01 -1.91497823e+01 -2.39396633e+01 2 3.28784910e+01 -6.28248125e+00 2.69437433e+01 | 3.28784910e+01 -6.28248125e+00 2.69437433e+01 3 -3.68162083e+01 1.43370311e+01 2.00057742e+01 | -3.68162083e+01 1.43370311e+01 2.00057742e+01 4 -3.35879034e+01 1.10952325e+01 -2.30098541e+01 | -3.35879034e+01 1.10952325e+01 -2.30098541e+01 5 3.75256207e+01 -1.91497823e+01 -2.39396633e+01 | 3.75256207e+01 -1.91497823e+01 -2.39396633e+01 6 3.28784910e+01 -6.28248125e+00 2.69437433e+01 | 3.28784910e+01 -6.28248125e+00 2.69437433e+01 7 -3.68162083e+01 1.43370311e+01 2.00057742e+01 | -3.68162083e+01 1.43370311e+01 2.00057742e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FFT (Configuration in file "config-Pd-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)) = 193.7118824777665 2^p V(r_1,...,r_N) = 193.71188247776647 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 -1.35508836e+02 -1.37980930e+02 -3.28738636e+01 | -1.35508836e+02 -1.37980930e+02 -3.28738636e+01 1 1.10381818e+02 1.50264051e+02 -5.85463396e+01 | 1.10381818e+02 1.50264051e+02 -5.85463396e+01 2 7.58040500e+01 -7.78998973e+01 7.60734688e+01 | 7.58040500e+01 -7.78998973e+01 7.60734688e+01 3 -5.06770315e+01 6.56167766e+01 1.53467344e+01 | -5.06770315e+01 6.56167766e+01 1.53467344e+01 4 -1.35508836e+02 -1.37980930e+02 -3.28738636e+01 | -1.35508836e+02 -1.37980930e+02 -3.28738636e+01 5 1.10381818e+02 1.50264051e+02 -5.85463396e+01 | 1.10381818e+02 1.50264051e+02 -5.85463396e+01 6 7.58040500e+01 -7.78998973e+01 7.60734688e+01 | 7.58040500e+01 -7.78998973e+01 7.60734688e+01 7 -5.06770315e+01 6.56167766e+01 1.53467344e+01 | -5.06770315e+01 6.56167766e+01 1.53467344e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Pd, PBC = TTT (Configuration in file "config-CuPd-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)) = 116.00291616758076 2^p V(r_1,...,r_N) = 116.00291616758057 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 1.14721998e+01 1.03851226e+01 -1.49509036e+00 | 1.14721998e+01 1.03851226e+01 -1.49509036e+00 1 1.67563825e+01 -1.17149240e+01 1.81765686e+01 | 1.67563825e+01 -1.17149240e+01 1.81765686e+01 2 -1.18019407e+01 5.44729071e+00 9.15642800e+00 | -1.18019407e+01 5.44729071e+00 9.15642800e+00 3 -1.64266415e+01 -4.11748938e+00 -2.58379062e+01 | -1.64266415e+01 -4.11748938e+00 -2.58379062e+01 4 1.14721998e+01 1.03851226e+01 -1.49509036e+00 | 1.14721998e+01 1.03851226e+01 -1.49509036e+00 5 1.67563825e+01 -1.17149240e+01 1.81765686e+01 | 1.67563825e+01 -1.17149240e+01 1.81765686e+01 6 -1.18019407e+01 5.44729071e+00 9.15642800e+00 | -1.18019407e+01 5.44729071e+00 9.15642800e+00 7 -1.64266415e+01 -4.11748938e+00 -2.58379062e+01 | -1.64266415e+01 -4.11748938e+00 -2.58379062e+01 8 1.14721998e+01 1.03851226e+01 -1.49509036e+00 | 1.14721998e+01 1.03851226e+01 -1.49509036e+00 9 1.67563825e+01 -1.17149240e+01 1.81765686e+01 | 1.67563825e+01 -1.17149240e+01 1.81765686e+01 10 -1.18019407e+01 5.44729071e+00 9.15642800e+00 | -1.18019407e+01 5.44729071e+00 9.15642800e+00 11 -1.64266415e+01 -4.11748938e+00 -2.58379062e+01 | -1.64266415e+01 -4.11748938e+00 -2.58379062e+01 12 1.14721998e+01 1.03851226e+01 -1.49509036e+00 | 1.14721998e+01 1.03851226e+01 -1.49509036e+00 13 1.67563825e+01 -1.17149240e+01 1.81765686e+01 | 1.67563825e+01 -1.17149240e+01 1.81765686e+01 14 -1.18019407e+01 5.44729071e+00 9.15642800e+00 | -1.18019407e+01 5.44729071e+00 9.15642800e+00 15 -1.64266415e+01 -4.11748938e+00 -2.58379062e+01 | -1.64266415e+01 -4.11748938e+00 -2.58379062e+01 16 1.14721998e+01 1.03851226e+01 -1.49509036e+00 | 1.14721998e+01 1.03851226e+01 -1.49509036e+00 17 1.67563825e+01 -1.17149240e+01 1.81765686e+01 | 1.67563825e+01 -1.17149240e+01 1.81765686e+01 18 -1.18019407e+01 5.44729071e+00 9.15642800e+00 | -1.18019407e+01 5.44729071e+00 9.15642800e+00 19 -1.64266415e+01 -4.11748938e+00 -2.58379062e+01 | -1.64266415e+01 -4.11748938e+00 -2.58379062e+01 20 1.14721998e+01 1.03851226e+01 -1.49509036e+00 | 1.14721998e+01 1.03851226e+01 -1.49509036e+00 21 1.67563825e+01 -1.17149240e+01 1.81765686e+01 | 1.67563825e+01 -1.17149240e+01 1.81765686e+01 22 -1.18019407e+01 5.44729071e+00 9.15642800e+00 | -1.18019407e+01 5.44729071e+00 9.15642800e+00 23 -1.64266415e+01 -4.11748938e+00 -2.58379062e+01 | -1.64266415e+01 -4.11748938e+00 -2.58379062e+01 24 1.14721998e+01 1.03851226e+01 -1.49509036e+00 | 1.14721998e+01 1.03851226e+01 -1.49509036e+00 25 1.67563825e+01 -1.17149240e+01 1.81765686e+01 | 1.67563825e+01 -1.17149240e+01 1.81765686e+01 26 -1.18019407e+01 5.44729071e+00 9.15642800e+00 | -1.18019407e+01 5.44729071e+00 9.15642800e+00 27 -1.64266415e+01 -4.11748938e+00 -2.58379062e+01 | -1.64266415e+01 -4.11748938e+00 -2.58379062e+01 28 1.14721998e+01 1.03851226e+01 -1.49509036e+00 | 1.14721998e+01 1.03851226e+01 -1.49509036e+00 29 1.67563825e+01 -1.17149240e+01 1.81765686e+01 | 1.67563825e+01 -1.17149240e+01 1.81765686e+01 30 -1.18019407e+01 5.44729071e+00 9.15642800e+00 | -1.18019407e+01 5.44729071e+00 9.15642800e+00 31 -1.64266415e+01 -4.11748938e+00 -2.58379062e+01 | -1.64266415e+01 -4.11748938e+00 -2.58379062e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Pd, PBC = TTF (Configuration in file "config-CuPd-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)) = 79.2412955952223 2^p V(r_1,...,r_N) = 79.24129559522227 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 -5.10012640e+01 4.13636955e+01 -1.21696545e+01 | -5.10012640e+01 4.13636955e+01 -1.21696545e+01 1 4.32098106e+01 -5.70909792e+01 -4.12655508e+01 | 4.32098106e+01 -5.70909792e+01 -4.12655508e+01 2 2.07207747e+01 1.51994695e+01 3.82569350e+01 | 2.07207747e+01 1.51994695e+01 3.82569350e+01 3 -1.29293213e+01 5.27814156e-01 1.51782702e+01 | -1.29293213e+01 5.27814156e-01 1.51782702e+01 4 -5.10012640e+01 4.13636955e+01 -1.21696545e+01 | -5.10012640e+01 4.13636955e+01 -1.21696545e+01 5 4.32098106e+01 -5.70909792e+01 -4.12655508e+01 | 4.32098106e+01 -5.70909792e+01 -4.12655508e+01 6 2.07207747e+01 1.51994695e+01 3.82569350e+01 | 2.07207747e+01 1.51994695e+01 3.82569350e+01 7 -1.29293213e+01 5.27814156e-01 1.51782702e+01 | -1.29293213e+01 5.27814156e-01 1.51782702e+01 8 -5.10012640e+01 4.13636955e+01 -1.21696545e+01 | -5.10012640e+01 4.13636955e+01 -1.21696545e+01 9 4.32098106e+01 -5.70909792e+01 -4.12655508e+01 | 4.32098106e+01 -5.70909792e+01 -4.12655508e+01 10 2.07207747e+01 1.51994695e+01 3.82569350e+01 | 2.07207747e+01 1.51994695e+01 3.82569350e+01 11 -1.29293213e+01 5.27814156e-01 1.51782702e+01 | -1.29293213e+01 5.27814156e-01 1.51782702e+01 12 -5.10012640e+01 4.13636955e+01 -1.21696545e+01 | -5.10012640e+01 4.13636955e+01 -1.21696545e+01 13 4.32098106e+01 -5.70909792e+01 -4.12655508e+01 | 4.32098106e+01 -5.70909792e+01 -4.12655508e+01 14 2.07207747e+01 1.51994695e+01 3.82569350e+01 | 2.07207747e+01 1.51994695e+01 3.82569350e+01 15 -1.29293213e+01 5.27814156e-01 1.51782702e+01 | -1.29293213e+01 5.27814156e-01 1.51782702e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Pd, PBC = TFT (Configuration in file "config-CuPd-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)) = 54.93157142087071 2^p V(r_1,...,r_N) = 54.93157142087077 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 5.71428352e+00 -1.34078138e+01 1.46134475e+00 | 5.71428352e+00 -1.34078138e+01 1.46134475e+00 1 -5.82288257e+00 1.37504198e+01 1.80329222e+00 | -5.82288257e+00 1.37504198e+01 1.80329222e+00 2 -2.02890732e+01 -4.26965283e+01 4.37229579e-01 | -2.02890732e+01 -4.26965283e+01 4.37229579e-01 3 2.03976722e+01 4.23539223e+01 -3.70186655e+00 | 2.03976722e+01 4.23539223e+01 -3.70186655e+00 4 5.71428352e+00 -1.34078138e+01 1.46134475e+00 | 5.71428352e+00 -1.34078138e+01 1.46134475e+00 5 -5.82288257e+00 1.37504198e+01 1.80329222e+00 | -5.82288257e+00 1.37504198e+01 1.80329222e+00 6 -2.02890732e+01 -4.26965283e+01 4.37229579e-01 | -2.02890732e+01 -4.26965283e+01 4.37229579e-01 7 2.03976722e+01 4.23539223e+01 -3.70186655e+00 | 2.03976722e+01 4.23539223e+01 -3.70186655e+00 8 5.71428352e+00 -1.34078138e+01 1.46134475e+00 | 5.71428352e+00 -1.34078138e+01 1.46134475e+00 9 -5.82288257e+00 1.37504198e+01 1.80329222e+00 | -5.82288257e+00 1.37504198e+01 1.80329222e+00 10 -2.02890732e+01 -4.26965283e+01 4.37229579e-01 | -2.02890732e+01 -4.26965283e+01 4.37229579e-01 11 2.03976722e+01 4.23539223e+01 -3.70186655e+00 | 2.03976722e+01 4.23539223e+01 -3.70186655e+00 12 5.71428352e+00 -1.34078138e+01 1.46134475e+00 | 5.71428352e+00 -1.34078138e+01 1.46134475e+00 13 -5.82288257e+00 1.37504198e+01 1.80329222e+00 | -5.82288257e+00 1.37504198e+01 1.80329222e+00 14 -2.02890732e+01 -4.26965283e+01 4.37229579e-01 | -2.02890732e+01 -4.26965283e+01 4.37229579e-01 15 2.03976722e+01 4.23539223e+01 -3.70186655e+00 | 2.03976722e+01 4.23539223e+01 -3.70186655e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Pd, PBC = TFF (Configuration in file "config-CuPd-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)) = 22.348390676683014 2^p V(r_1,...,r_N) = 22.348390676683014 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 -1.49251292e+01 -3.39593640e+01 -1.99907470e+01 | -1.49251292e+01 -3.39593640e+01 -1.99907470e+01 1 1.77033101e+01 3.27906038e+01 -2.10244305e+01 | 1.77033101e+01 3.27906038e+01 -2.10244305e+01 2 7.78326259e+00 -2.07984270e+01 2.05134874e+01 | 7.78326259e+00 -2.07984270e+01 2.05134874e+01 3 -1.05614435e+01 2.19671871e+01 2.05016902e+01 | -1.05614435e+01 2.19671871e+01 2.05016902e+01 4 -1.49251292e+01 -3.39593640e+01 -1.99907470e+01 | -1.49251292e+01 -3.39593640e+01 -1.99907470e+01 5 1.77033101e+01 3.27906038e+01 -2.10244305e+01 | 1.77033101e+01 3.27906038e+01 -2.10244305e+01 6 7.78326259e+00 -2.07984270e+01 2.05134874e+01 | 7.78326259e+00 -2.07984270e+01 2.05134874e+01 7 -1.05614435e+01 2.19671871e+01 2.05016902e+01 | -1.05614435e+01 2.19671871e+01 2.05016902e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Pd, PBC = FTT (Configuration in file "config-CuPd-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)) = 188.76686068081867 2^p V(r_1,...,r_N) = 188.76686068081855 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 -1.02928421e+02 -5.45169725e+01 -6.26577037e+01 | -1.02928421e+02 -5.45169725e+01 -6.26577037e+01 1 8.38188643e+01 6.42584924e+01 -3.72595329e+01 | 8.38188643e+01 6.42584924e+01 -3.72595329e+01 2 5.15984057e+01 -2.62899745e+01 6.55085074e+01 | 5.15984057e+01 -2.62899745e+01 6.55085074e+01 3 -3.24888494e+01 1.65484546e+01 3.44087292e+01 | -3.24888494e+01 1.65484546e+01 3.44087292e+01 4 -1.02928421e+02 -5.45169725e+01 -6.26577037e+01 | -1.02928421e+02 -5.45169725e+01 -6.26577037e+01 5 8.38188643e+01 6.42584924e+01 -3.72595329e+01 | 8.38188643e+01 6.42584924e+01 -3.72595329e+01 6 5.15984057e+01 -2.62899745e+01 6.55085074e+01 | 5.15984057e+01 -2.62899745e+01 6.55085074e+01 7 -3.24888494e+01 1.65484546e+01 3.44087292e+01 | -3.24888494e+01 1.65484546e+01 3.44087292e+01 8 -1.02928421e+02 -5.45169725e+01 -6.26577037e+01 | -1.02928421e+02 -5.45169725e+01 -6.26577037e+01 9 8.38188643e+01 6.42584924e+01 -3.72595329e+01 | 8.38188643e+01 6.42584924e+01 -3.72595329e+01 10 5.15984057e+01 -2.62899745e+01 6.55085074e+01 | 5.15984057e+01 -2.62899745e+01 6.55085074e+01 11 -3.24888494e+01 1.65484546e+01 3.44087292e+01 | -3.24888494e+01 1.65484546e+01 3.44087292e+01 12 -1.02928421e+02 -5.45169725e+01 -6.26577037e+01 | -1.02928421e+02 -5.45169725e+01 -6.26577037e+01 13 8.38188643e+01 6.42584924e+01 -3.72595329e+01 | 8.38188643e+01 6.42584924e+01 -3.72595329e+01 14 5.15984057e+01 -2.62899745e+01 6.55085074e+01 | 5.15984057e+01 -2.62899745e+01 6.55085074e+01 15 -3.24888494e+01 1.65484546e+01 3.44087292e+01 | -3.24888494e+01 1.65484546e+01 3.44087292e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Pd, PBC = FTF (Configuration in file "config-CuPd-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)) = 18.812546809516096 2^p V(r_1,...,r_N) = 18.8125468095161 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 -2.35633525e+01 -1.67360672e+01 -3.10831465e+01 | -2.35633525e+01 -1.67360672e+01 -3.10831465e+01 1 1.52241077e+01 1.06447912e+01 -1.25658094e+01 | 1.52241077e+01 1.06447912e+01 -1.25658094e+01 2 3.38355946e+01 -1.72888375e+01 2.80349645e+01 | 3.38355946e+01 -1.72888375e+01 2.80349645e+01 3 -2.54963499e+01 2.33801136e+01 1.56139913e+01 | -2.54963499e+01 2.33801136e+01 1.56139913e+01 4 -2.35633525e+01 -1.67360672e+01 -3.10831465e+01 | -2.35633525e+01 -1.67360672e+01 -3.10831465e+01 5 1.52241077e+01 1.06447912e+01 -1.25658094e+01 | 1.52241077e+01 1.06447912e+01 -1.25658094e+01 6 3.38355946e+01 -1.72888375e+01 2.80349645e+01 | 3.38355946e+01 -1.72888375e+01 2.80349645e+01 7 -2.54963499e+01 2.33801136e+01 1.56139913e+01 | -2.54963499e+01 2.33801136e+01 1.56139913e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Pd, PBC = FFT (Configuration in file "config-CuPd-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)) = 20.304624923517107 2^p V(r_1,...,r_N) = 20.304624923517093 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 -1.75192464e+01 -9.44928272e+00 -5.24844441e+00 | -1.75192464e+01 -9.44928272e+00 -5.24844441e+00 1 2.17791542e+01 4.79771322e+01 -2.40118395e+01 | 2.17791542e+01 4.79771322e+01 -2.40118395e+01 2 6.63949588e+00 -4.71699654e+01 2.68636539e+01 | 6.63949588e+00 -4.71699654e+01 2.68636539e+01 3 -1.08994036e+01 8.64211591e+00 2.39663004e+00 | -1.08994036e+01 8.64211591e+00 2.39663004e+00 4 -1.75192464e+01 -9.44928272e+00 -5.24844441e+00 | -1.75192464e+01 -9.44928272e+00 -5.24844441e+00 5 2.17791542e+01 4.79771322e+01 -2.40118395e+01 | 2.17791542e+01 4.79771322e+01 -2.40118395e+01 6 6.63949588e+00 -4.71699654e+01 2.68636539e+01 | 6.63949588e+00 -4.71699654e+01 2.68636539e+01 7 -1.08994036e+01 8.64211591e+00 2.39663004e+00 | -1.08994036e+01 8.64211591e+00 2.39663004e+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.