!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_001 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) = 12.689415078828283 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) = -8.904943446596171 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) = 18.743726874879094 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) = 6.3957691141139685 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) = 24.3976437719071 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) = 531.0737750270428 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) = 151.20496765212204 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) = 362.66804208734624 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) = 29.395478456864005 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) = 193.71188247776652 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) = 116.00291616758076 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) = 79.24129559522233 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) = 54.93157142087073 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) = 20.304624923517103 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.