!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005 Supported species : C Fe random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTT (Configuration in file "config-C-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)) = 9.410507156303675 2^p V(r_1,...,r_N) = 9.4105071563036 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.27033120e+00 1.50085156e+01 1.69867958e+00 | -7.27033120e+00 1.50085156e+01 1.69867958e+00 1 1.59762702e+01 -1.13199349e+01 -2.28817248e+00 | 1.59762702e+01 -1.13199349e+01 -2.28817248e+00 2 -1.02757025e+00 5.62427922e+00 5.32958651e+00 | -1.02757025e+00 5.62427922e+00 5.32958651e+00 3 -7.67836870e+00 -9.31285990e+00 -4.74009360e+00 | -7.67836870e+00 -9.31285990e+00 -4.74009360e+00 4 -7.27033120e+00 1.50085156e+01 1.69867958e+00 | -7.27033120e+00 1.50085156e+01 1.69867958e+00 5 1.59762702e+01 -1.13199349e+01 -2.28817248e+00 | 1.59762702e+01 -1.13199349e+01 -2.28817248e+00 6 -1.02757025e+00 5.62427922e+00 5.32958651e+00 | -1.02757025e+00 5.62427922e+00 5.32958651e+00 7 -7.67836870e+00 -9.31285990e+00 -4.74009360e+00 | -7.67836870e+00 -9.31285990e+00 -4.74009360e+00 8 -7.27033120e+00 1.50085156e+01 1.69867958e+00 | -7.27033120e+00 1.50085156e+01 1.69867958e+00 9 1.59762702e+01 -1.13199349e+01 -2.28817248e+00 | 1.59762702e+01 -1.13199349e+01 -2.28817248e+00 10 -1.02757025e+00 5.62427922e+00 5.32958651e+00 | -1.02757025e+00 5.62427922e+00 5.32958651e+00 11 -7.67836870e+00 -9.31285990e+00 -4.74009360e+00 | -7.67836870e+00 -9.31285990e+00 -4.74009360e+00 12 -7.27033120e+00 1.50085156e+01 1.69867958e+00 | -7.27033120e+00 1.50085156e+01 1.69867958e+00 13 1.59762702e+01 -1.13199349e+01 -2.28817248e+00 | 1.59762702e+01 -1.13199349e+01 -2.28817248e+00 14 -1.02757025e+00 5.62427922e+00 5.32958651e+00 | -1.02757025e+00 5.62427922e+00 5.32958651e+00 15 -7.67836870e+00 -9.31285990e+00 -4.74009360e+00 | -7.67836870e+00 -9.31285990e+00 -4.74009360e+00 16 -7.27033120e+00 1.50085156e+01 1.69867958e+00 | -7.27033120e+00 1.50085156e+01 1.69867958e+00 17 1.59762702e+01 -1.13199349e+01 -2.28817248e+00 | 1.59762702e+01 -1.13199349e+01 -2.28817248e+00 18 -1.02757025e+00 5.62427922e+00 5.32958651e+00 | -1.02757025e+00 5.62427922e+00 5.32958651e+00 19 -7.67836870e+00 -9.31285990e+00 -4.74009360e+00 | -7.67836870e+00 -9.31285990e+00 -4.74009360e+00 20 -7.27033120e+00 1.50085156e+01 1.69867958e+00 | -7.27033120e+00 1.50085156e+01 1.69867958e+00 21 1.59762702e+01 -1.13199349e+01 -2.28817248e+00 | 1.59762702e+01 -1.13199349e+01 -2.28817248e+00 22 -1.02757025e+00 5.62427922e+00 5.32958651e+00 | -1.02757025e+00 5.62427922e+00 5.32958651e+00 23 -7.67836870e+00 -9.31285990e+00 -4.74009360e+00 | -7.67836870e+00 -9.31285990e+00 -4.74009360e+00 24 -7.27033120e+00 1.50085156e+01 1.69867958e+00 | -7.27033120e+00 1.50085156e+01 1.69867958e+00 25 1.59762702e+01 -1.13199349e+01 -2.28817248e+00 | 1.59762702e+01 -1.13199349e+01 -2.28817248e+00 26 -1.02757025e+00 5.62427922e+00 5.32958651e+00 | -1.02757025e+00 5.62427922e+00 5.32958651e+00 27 -7.67836870e+00 -9.31285990e+00 -4.74009360e+00 | -7.67836870e+00 -9.31285990e+00 -4.74009360e+00 28 -7.27033120e+00 1.50085156e+01 1.69867958e+00 | -7.27033120e+00 1.50085156e+01 1.69867958e+00 29 1.59762702e+01 -1.13199349e+01 -2.28817248e+00 | 1.59762702e+01 -1.13199349e+01 -2.28817248e+00 30 -1.02757025e+00 5.62427922e+00 5.32958651e+00 | -1.02757025e+00 5.62427922e+00 5.32958651e+00 31 -7.67836870e+00 -9.31285990e+00 -4.74009360e+00 | -7.67836870e+00 -9.31285990e+00 -4.74009360e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTF (Configuration in file "config-C-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)) = -13.563922552541861 2^p V(r_1,...,r_N) = -13.563922552541863 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.68293803e+00 -1.74189436e+01 8.89537010e+00 | -9.68293803e+00 -1.74189436e+01 8.89537010e+00 1 1.55459973e+01 7.19929959e+00 7.92063252e+00 | 1.55459973e+01 7.19929959e+00 7.92063252e+00 2 5.81946791e+00 5.23384267e+00 -1.23065675e+00 | 5.81946791e+00 5.23384267e+00 -1.23065675e+00 3 -1.16825272e+01 4.98580135e+00 -1.55853459e+01 | -1.16825272e+01 4.98580135e+00 -1.55853459e+01 4 -9.68293803e+00 -1.74189436e+01 8.89537010e+00 | -9.68293803e+00 -1.74189436e+01 8.89537010e+00 5 1.55459973e+01 7.19929959e+00 7.92063252e+00 | 1.55459973e+01 7.19929959e+00 7.92063252e+00 6 5.81946791e+00 5.23384267e+00 -1.23065675e+00 | 5.81946791e+00 5.23384267e+00 -1.23065675e+00 7 -1.16825272e+01 4.98580135e+00 -1.55853459e+01 | -1.16825272e+01 4.98580135e+00 -1.55853459e+01 8 -9.68293803e+00 -1.74189436e+01 8.89537010e+00 | -9.68293803e+00 -1.74189436e+01 8.89537010e+00 9 1.55459973e+01 7.19929959e+00 7.92063252e+00 | 1.55459973e+01 7.19929959e+00 7.92063252e+00 10 5.81946791e+00 5.23384267e+00 -1.23065675e+00 | 5.81946791e+00 5.23384267e+00 -1.23065675e+00 11 -1.16825272e+01 4.98580135e+00 -1.55853459e+01 | -1.16825272e+01 4.98580135e+00 -1.55853459e+01 12 -9.68293803e+00 -1.74189436e+01 8.89537010e+00 | -9.68293803e+00 -1.74189436e+01 8.89537010e+00 13 1.55459973e+01 7.19929959e+00 7.92063252e+00 | 1.55459973e+01 7.19929959e+00 7.92063252e+00 14 5.81946791e+00 5.23384267e+00 -1.23065675e+00 | 5.81946791e+00 5.23384267e+00 -1.23065675e+00 15 -1.16825272e+01 4.98580135e+00 -1.55853459e+01 | -1.16825272e+01 4.98580135e+00 -1.55853459e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFT (Configuration in file "config-C-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)) = -9.962685311407203 2^p V(r_1,...,r_N) = -9.962685311407215 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 -2.62164512e+00 4.58768316e+00 5.09315450e+00 | -2.62164512e+00 4.58768316e+00 5.09315450e+00 1 6.44458978e+00 8.98018124e-01 2.00966117e+00 | 6.44458978e+00 8.98018124e-01 2.00966117e+00 2 5.22645703e+00 1.49431060e+00 -1.02692020e+00 | 5.22645703e+00 1.49431060e+00 -1.02692020e+00 3 -9.04940169e+00 -6.98001188e+00 -6.07589548e+00 | -9.04940169e+00 -6.98001188e+00 -6.07589548e+00 4 -2.62164512e+00 4.58768316e+00 5.09315450e+00 | -2.62164512e+00 4.58768316e+00 5.09315450e+00 5 6.44458978e+00 8.98018124e-01 2.00966117e+00 | 6.44458978e+00 8.98018124e-01 2.00966117e+00 6 5.22645703e+00 1.49431060e+00 -1.02692020e+00 | 5.22645703e+00 1.49431060e+00 -1.02692020e+00 7 -9.04940169e+00 -6.98001188e+00 -6.07589548e+00 | -9.04940169e+00 -6.98001188e+00 -6.07589548e+00 8 -2.62164512e+00 4.58768316e+00 5.09315450e+00 | -2.62164512e+00 4.58768316e+00 5.09315450e+00 9 6.44458978e+00 8.98018124e-01 2.00966117e+00 | 6.44458978e+00 8.98018124e-01 2.00966117e+00 10 5.22645703e+00 1.49431060e+00 -1.02692020e+00 | 5.22645703e+00 1.49431060e+00 -1.02692020e+00 11 -9.04940169e+00 -6.98001188e+00 -6.07589548e+00 | -9.04940169e+00 -6.98001188e+00 -6.07589548e+00 12 -2.62164512e+00 4.58768316e+00 5.09315450e+00 | -2.62164512e+00 4.58768316e+00 5.09315450e+00 13 6.44458978e+00 8.98018124e-01 2.00966117e+00 | 6.44458978e+00 8.98018124e-01 2.00966117e+00 14 5.22645703e+00 1.49431060e+00 -1.02692020e+00 | 5.22645703e+00 1.49431060e+00 -1.02692020e+00 15 -9.04940169e+00 -6.98001188e+00 -6.07589548e+00 | -9.04940169e+00 -6.98001188e+00 -6.07589548e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFF (Configuration in file "config-C-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)) = -10.838703924809401 2^p V(r_1,...,r_N) = -10.838703924809394 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.12423153e-01 1.83693246e+00 2.14323147e+00 | 7.12423153e-01 1.83693246e+00 2.14323147e+00 1 -2.51003593e+00 1.86092772e+00 1.70006169e+00 | -2.51003593e+00 1.86092772e+00 1.70006169e+00 2 -3.70281928e+00 1.53003843e+00 1.77040610e+00 | -3.70281928e+00 1.53003843e+00 1.77040610e+00 3 5.50043206e+00 -5.22789860e+00 -5.61369926e+00 | 5.50043206e+00 -5.22789860e+00 -5.61369926e+00 4 7.12423153e-01 1.83693246e+00 2.14323147e+00 | 7.12423153e-01 1.83693246e+00 2.14323147e+00 5 -2.51003593e+00 1.86092772e+00 1.70006169e+00 | -2.51003593e+00 1.86092772e+00 1.70006169e+00 6 -3.70281928e+00 1.53003843e+00 1.77040610e+00 | -3.70281928e+00 1.53003843e+00 1.77040610e+00 7 5.50043206e+00 -5.22789860e+00 -5.61369926e+00 | 5.50043206e+00 -5.22789860e+00 -5.61369926e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTT (Configuration in file "config-C-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)) = -7.9485427995853755 2^p V(r_1,...,r_N) = -7.948542799585349 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 1.81351369e+00 5.43997631e-01 -1.07647569e+00 | 1.81351369e+00 5.43997631e-01 -1.07647569e+00 1 -5.44938429e+00 2.86713233e+00 3.80891296e-01 | -5.44938429e+00 2.86713233e+00 3.80891296e-01 2 2.57036199e+00 -4.11905115e+00 3.54236683e+00 | 2.57036199e+00 -4.11905115e+00 3.54236683e+00 3 1.06550860e+00 7.07921188e-01 -2.84678244e+00 | 1.06550860e+00 7.07921188e-01 -2.84678244e+00 4 1.81351369e+00 5.43997631e-01 -1.07647569e+00 | 1.81351369e+00 5.43997631e-01 -1.07647569e+00 5 -5.44938429e+00 2.86713233e+00 3.80891296e-01 | -5.44938429e+00 2.86713233e+00 3.80891296e-01 6 2.57036199e+00 -4.11905115e+00 3.54236683e+00 | 2.57036199e+00 -4.11905115e+00 3.54236683e+00 7 1.06550860e+00 7.07921188e-01 -2.84678244e+00 | 1.06550860e+00 7.07921188e-01 -2.84678244e+00 8 1.81351369e+00 5.43997631e-01 -1.07647569e+00 | 1.81351369e+00 5.43997631e-01 -1.07647569e+00 9 -5.44938429e+00 2.86713233e+00 3.80891296e-01 | -5.44938429e+00 2.86713233e+00 3.80891296e-01 10 2.57036199e+00 -4.11905115e+00 3.54236683e+00 | 2.57036199e+00 -4.11905115e+00 3.54236683e+00 11 1.06550860e+00 7.07921188e-01 -2.84678244e+00 | 1.06550860e+00 7.07921188e-01 -2.84678244e+00 12 1.81351369e+00 5.43997631e-01 -1.07647569e+00 | 1.81351369e+00 5.43997631e-01 -1.07647569e+00 13 -5.44938429e+00 2.86713233e+00 3.80891296e-01 | -5.44938429e+00 2.86713233e+00 3.80891296e-01 14 2.57036199e+00 -4.11905115e+00 3.54236683e+00 | 2.57036199e+00 -4.11905115e+00 3.54236683e+00 15 1.06550860e+00 7.07921188e-01 -2.84678244e+00 | 1.06550860e+00 7.07921188e-01 -2.84678244e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTF (Configuration in file "config-C-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -9.935605850982316 2^p V(r_1,...,r_N) = -9.935605850982322 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 5.28622727e+00 3.62881844e+00 2.85550660e+00 | 5.28622727e+00 3.62881844e+00 2.85550660e+00 1 -9.33744589e+00 -7.22262473e+00 1.53558061e+01 | -9.33744589e+00 -7.22262473e+00 1.53558061e+01 2 -7.83961750e+00 1.04573335e+01 -6.31712224e+00 | -7.83961750e+00 1.04573335e+01 -6.31712224e+00 3 1.18908361e+01 -6.86352721e+00 -1.18941904e+01 | 1.18908361e+01 -6.86352721e+00 -1.18941904e+01 4 5.28622727e+00 3.62881844e+00 2.85550660e+00 | 5.28622727e+00 3.62881844e+00 2.85550660e+00 5 -9.33744589e+00 -7.22262473e+00 1.53558061e+01 | -9.33744589e+00 -7.22262473e+00 1.53558061e+01 6 -7.83961750e+00 1.04573335e+01 -6.31712224e+00 | -7.83961750e+00 1.04573335e+01 -6.31712224e+00 7 1.18908361e+01 -6.86352721e+00 -1.18941904e+01 | 1.18908361e+01 -6.86352721e+00 -1.18941904e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FFT (Configuration in file "config-C-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)) = -11.052712493881812 2^p V(r_1,...,r_N) = -11.052712493881804 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 -2.25933267e+00 -2.05962319e+00 -4.38535833e-01 | -2.25933267e+00 -2.05962319e+00 -4.38535833e-01 1 1.95684768e+00 1.48955659e+00 9.50387897e-01 | 1.95684768e+00 1.48955659e+00 9.50387897e-01 2 2.40522868e+00 -1.93245399e+00 -3.11231315e-01 | 2.40522868e+00 -1.93245399e+00 -3.11231315e-01 3 -2.10274369e+00 2.50252060e+00 -2.00620749e-01 | -2.10274369e+00 2.50252060e+00 -2.00620749e-01 4 -2.25933267e+00 -2.05962319e+00 -4.38535833e-01 | -2.25933267e+00 -2.05962319e+00 -4.38535833e-01 5 1.95684768e+00 1.48955659e+00 9.50387897e-01 | 1.95684768e+00 1.48955659e+00 9.50387897e-01 6 2.40522868e+00 -1.93245399e+00 -3.11231315e-01 | 2.40522868e+00 -1.93245399e+00 -3.11231315e-01 7 -2.10274369e+00 2.50252060e+00 -2.00620749e-01 | -2.10274369e+00 2.50252060e+00 -2.00620749e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTT (Configuration in file "config-Fe-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)) = -14.872458143113143 2^p V(r_1,...,r_N) = -14.872458143113308 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 -1.05542499e+00 -1.18711995e+01 -2.28357563e+00 | -1.05542499e+00 -1.18711995e+01 -2.28357563e+00 1 -6.99411733e+00 5.69897939e+00 -3.35713400e+00 | -6.99411733e+00 5.69897939e+00 -3.35713400e+00 2 -7.25925351e+00 5.09496547e+00 -1.06900191e+00 | -7.25925351e+00 5.09496547e+00 -1.06900191e+00 3 1.53087958e+01 1.07725465e+00 6.70971154e+00 | 1.53087958e+01 1.07725465e+00 6.70971154e+00 4 -1.05542499e+00 -1.18711995e+01 -2.28357563e+00 | -1.05542499e+00 -1.18711995e+01 -2.28357563e+00 5 -6.99411733e+00 5.69897939e+00 -3.35713400e+00 | -6.99411733e+00 5.69897939e+00 -3.35713400e+00 6 -7.25925351e+00 5.09496547e+00 -1.06900191e+00 | -7.25925351e+00 5.09496547e+00 -1.06900191e+00 7 1.53087958e+01 1.07725465e+00 6.70971154e+00 | 1.53087958e+01 1.07725465e+00 6.70971154e+00 8 -1.05542499e+00 -1.18711995e+01 -2.28357563e+00 | -1.05542499e+00 -1.18711995e+01 -2.28357563e+00 9 -6.99411733e+00 5.69897939e+00 -3.35713400e+00 | -6.99411733e+00 5.69897939e+00 -3.35713400e+00 10 -7.25925351e+00 5.09496547e+00 -1.06900191e+00 | -7.25925351e+00 5.09496547e+00 -1.06900191e+00 11 1.53087958e+01 1.07725465e+00 6.70971154e+00 | 1.53087958e+01 1.07725465e+00 6.70971154e+00 12 -1.05542499e+00 -1.18711995e+01 -2.28357563e+00 | -1.05542499e+00 -1.18711995e+01 -2.28357563e+00 13 -6.99411733e+00 5.69897939e+00 -3.35713400e+00 | -6.99411733e+00 5.69897939e+00 -3.35713400e+00 14 -7.25925351e+00 5.09496547e+00 -1.06900191e+00 | -7.25925351e+00 5.09496547e+00 -1.06900191e+00 15 1.53087958e+01 1.07725465e+00 6.70971154e+00 | 1.53087958e+01 1.07725465e+00 6.70971154e+00 16 -1.05542499e+00 -1.18711995e+01 -2.28357563e+00 | -1.05542499e+00 -1.18711995e+01 -2.28357563e+00 17 -6.99411733e+00 5.69897939e+00 -3.35713400e+00 | -6.99411733e+00 5.69897939e+00 -3.35713400e+00 18 -7.25925351e+00 5.09496547e+00 -1.06900191e+00 | -7.25925351e+00 5.09496547e+00 -1.06900191e+00 19 1.53087958e+01 1.07725465e+00 6.70971154e+00 | 1.53087958e+01 1.07725465e+00 6.70971154e+00 20 -1.05542499e+00 -1.18711995e+01 -2.28357563e+00 | -1.05542499e+00 -1.18711995e+01 -2.28357563e+00 21 -6.99411733e+00 5.69897939e+00 -3.35713400e+00 | -6.99411733e+00 5.69897939e+00 -3.35713400e+00 22 -7.25925351e+00 5.09496547e+00 -1.06900191e+00 | -7.25925351e+00 5.09496547e+00 -1.06900191e+00 23 1.53087958e+01 1.07725465e+00 6.70971154e+00 | 1.53087958e+01 1.07725465e+00 6.70971154e+00 24 -1.05542499e+00 -1.18711995e+01 -2.28357563e+00 | -1.05542499e+00 -1.18711995e+01 -2.28357563e+00 25 -6.99411733e+00 5.69897939e+00 -3.35713400e+00 | -6.99411733e+00 5.69897939e+00 -3.35713400e+00 26 -7.25925351e+00 5.09496547e+00 -1.06900191e+00 | -7.25925351e+00 5.09496547e+00 -1.06900191e+00 27 1.53087958e+01 1.07725465e+00 6.70971154e+00 | 1.53087958e+01 1.07725465e+00 6.70971154e+00 28 -1.05542499e+00 -1.18711995e+01 -2.28357563e+00 | -1.05542499e+00 -1.18711995e+01 -2.28357563e+00 29 -6.99411733e+00 5.69897939e+00 -3.35713400e+00 | -6.99411733e+00 5.69897939e+00 -3.35713400e+00 30 -7.25925351e+00 5.09496547e+00 -1.06900191e+00 | -7.25925351e+00 5.09496547e+00 -1.06900191e+00 31 1.53087958e+01 1.07725465e+00 6.70971154e+00 | 1.53087958e+01 1.07725465e+00 6.70971154e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTF (Configuration in file "config-Fe-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)) = 73.40684038513014 2^p V(r_1,...,r_N) = 73.40684038513024 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 -2.95109807e+01 5.50164074e+01 -6.50282266e+01 | -2.95109807e+01 5.50164074e+01 -6.50282266e+01 1 2.85110554e+01 -2.54193403e+01 -1.92256222e+01 | 2.85110554e+01 -2.54193403e+01 -1.92256222e+01 2 3.14917143e+01 2.00155784e+01 3.33971689e+01 | 3.14917143e+01 2.00155784e+01 3.33971689e+01 3 -3.04917890e+01 -4.96126455e+01 5.08566799e+01 | -3.04917890e+01 -4.96126455e+01 5.08566799e+01 4 -2.95109807e+01 5.50164074e+01 -6.50282266e+01 | -2.95109807e+01 5.50164074e+01 -6.50282266e+01 5 2.85110554e+01 -2.54193403e+01 -1.92256222e+01 | 2.85110554e+01 -2.54193403e+01 -1.92256222e+01 6 3.14917143e+01 2.00155784e+01 3.33971689e+01 | 3.14917143e+01 2.00155784e+01 3.33971689e+01 7 -3.04917890e+01 -4.96126455e+01 5.08566799e+01 | -3.04917890e+01 -4.96126455e+01 5.08566799e+01 8 -2.95109807e+01 5.50164074e+01 -6.50282266e+01 | -2.95109807e+01 5.50164074e+01 -6.50282266e+01 9 2.85110554e+01 -2.54193403e+01 -1.92256222e+01 | 2.85110554e+01 -2.54193403e+01 -1.92256222e+01 10 3.14917143e+01 2.00155784e+01 3.33971689e+01 | 3.14917143e+01 2.00155784e+01 3.33971689e+01 11 -3.04917890e+01 -4.96126455e+01 5.08566799e+01 | -3.04917890e+01 -4.96126455e+01 5.08566799e+01 12 -2.95109807e+01 5.50164074e+01 -6.50282266e+01 | -2.95109807e+01 5.50164074e+01 -6.50282266e+01 13 2.85110554e+01 -2.54193403e+01 -1.92256222e+01 | 2.85110554e+01 -2.54193403e+01 -1.92256222e+01 14 3.14917143e+01 2.00155784e+01 3.33971689e+01 | 3.14917143e+01 2.00155784e+01 3.33971689e+01 15 -3.04917890e+01 -4.96126455e+01 5.08566799e+01 | -3.04917890e+01 -4.96126455e+01 5.08566799e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFT (Configuration in file "config-Fe-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)) = 23.41290061633596 2^p V(r_1,...,r_N) = 23.412900616336156 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 -1.43662740e+01 -1.33485754e+01 -1.31815055e+01 | -1.43662740e+01 -1.33485754e+01 -1.31815055e+01 1 -9.82385308e-01 3.02852922e+01 -3.05825425e+01 | -9.82385308e-01 3.02852922e+01 -3.05825425e+01 2 1.20895412e+01 -3.21950884e+01 3.10199809e+01 | 1.20895412e+01 -3.21950884e+01 3.10199809e+01 3 3.25911812e+00 1.52583716e+01 1.27440671e+01 | 3.25911812e+00 1.52583716e+01 1.27440671e+01 4 -1.43662740e+01 -1.33485754e+01 -1.31815055e+01 | -1.43662740e+01 -1.33485754e+01 -1.31815055e+01 5 -9.82385308e-01 3.02852922e+01 -3.05825425e+01 | -9.82385308e-01 3.02852922e+01 -3.05825425e+01 6 1.20895412e+01 -3.21950884e+01 3.10199809e+01 | 1.20895412e+01 -3.21950884e+01 3.10199809e+01 7 3.25911812e+00 1.52583716e+01 1.27440671e+01 | 3.25911812e+00 1.52583716e+01 1.27440671e+01 8 -1.43662740e+01 -1.33485754e+01 -1.31815055e+01 | -1.43662740e+01 -1.33485754e+01 -1.31815055e+01 9 -9.82385308e-01 3.02852922e+01 -3.05825425e+01 | -9.82385308e-01 3.02852922e+01 -3.05825425e+01 10 1.20895412e+01 -3.21950884e+01 3.10199809e+01 | 1.20895412e+01 -3.21950884e+01 3.10199809e+01 11 3.25911812e+00 1.52583716e+01 1.27440671e+01 | 3.25911812e+00 1.52583716e+01 1.27440671e+01 12 -1.43662740e+01 -1.33485754e+01 -1.31815055e+01 | -1.43662740e+01 -1.33485754e+01 -1.31815055e+01 13 -9.82385308e-01 3.02852922e+01 -3.05825425e+01 | -9.82385308e-01 3.02852922e+01 -3.05825425e+01 14 1.20895412e+01 -3.21950884e+01 3.10199809e+01 | 1.20895412e+01 -3.21950884e+01 3.10199809e+01 15 3.25911812e+00 1.52583716e+01 1.27440671e+01 | 3.25911812e+00 1.52583716e+01 1.27440671e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFF (Configuration in file "config-Fe-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)) = -2.049361131418361 2^p V(r_1,...,r_N) = -2.049361131418335 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.53637179e-01 -1.04020816e+01 -1.25032236e+01 | -7.53637179e-01 -1.04020816e+01 -1.25032236e+01 1 -7.51146763e-01 4.65107056e+00 -5.00496213e+00 | -7.51146763e-01 4.65107056e+00 -5.00496213e+00 2 -1.61301367e+01 -2.12772759e+01 1.00543827e+01 | -1.61301367e+01 -2.12772759e+01 1.00543827e+01 3 1.76349206e+01 2.70282869e+01 7.45380299e+00 | 1.76349206e+01 2.70282869e+01 7.45380299e+00 4 -7.53637179e-01 -1.04020816e+01 -1.25032236e+01 | -7.53637179e-01 -1.04020816e+01 -1.25032236e+01 5 -7.51146763e-01 4.65107056e+00 -5.00496213e+00 | -7.51146763e-01 4.65107056e+00 -5.00496213e+00 6 -1.61301367e+01 -2.12772759e+01 1.00543827e+01 | -1.61301367e+01 -2.12772759e+01 1.00543827e+01 7 1.76349206e+01 2.70282869e+01 7.45380299e+00 | 1.76349206e+01 2.70282869e+01 7.45380299e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTT (Configuration in file "config-Fe-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)) = 102.54412337696118 2^p V(r_1,...,r_N) = 102.5441233769615 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 -5.62422669e+01 -1.31048940e+01 4.88896714e+01 | -5.62422669e+01 -1.31048940e+01 4.88896714e+01 1 2.94868391e+01 2.28960281e+01 -6.94104014e-01 | 2.94868391e+01 2.28960281e+01 -6.94104014e-01 2 6.09544083e+01 -1.44622456e+01 -3.74212083e+01 | 6.09544083e+01 -1.44622456e+01 -3.74212083e+01 3 -3.41989805e+01 4.67111151e+00 -1.07743591e+01 | -3.41989805e+01 4.67111151e+00 -1.07743591e+01 4 -5.62422669e+01 -1.31048940e+01 4.88896714e+01 | -5.62422669e+01 -1.31048940e+01 4.88896714e+01 5 2.94868391e+01 2.28960281e+01 -6.94104014e-01 | 2.94868391e+01 2.28960281e+01 -6.94104014e-01 6 6.09544083e+01 -1.44622456e+01 -3.74212083e+01 | 6.09544083e+01 -1.44622456e+01 -3.74212083e+01 7 -3.41989805e+01 4.67111151e+00 -1.07743591e+01 | -3.41989805e+01 4.67111151e+00 -1.07743591e+01 8 -5.62422669e+01 -1.31048940e+01 4.88896714e+01 | -5.62422669e+01 -1.31048940e+01 4.88896714e+01 9 2.94868391e+01 2.28960281e+01 -6.94104014e-01 | 2.94868391e+01 2.28960281e+01 -6.94104014e-01 10 6.09544083e+01 -1.44622456e+01 -3.74212083e+01 | 6.09544083e+01 -1.44622456e+01 -3.74212083e+01 11 -3.41989805e+01 4.67111151e+00 -1.07743591e+01 | -3.41989805e+01 4.67111151e+00 -1.07743591e+01 12 -5.62422669e+01 -1.31048940e+01 4.88896714e+01 | -5.62422669e+01 -1.31048940e+01 4.88896714e+01 13 2.94868391e+01 2.28960281e+01 -6.94104014e-01 | 2.94868391e+01 2.28960281e+01 -6.94104014e-01 14 6.09544083e+01 -1.44622456e+01 -3.74212083e+01 | 6.09544083e+01 -1.44622456e+01 -3.74212083e+01 15 -3.41989805e+01 4.67111151e+00 -1.07743591e+01 | -3.41989805e+01 4.67111151e+00 -1.07743591e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTF (Configuration in file "config-Fe-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)) = 10.321080963696469 2^p V(r_1,...,r_N) = 10.321080963696465 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 -3.36257689e+01 4.23654131e+00 -2.31930140e+01 | -3.36257689e+01 4.23654131e+00 -2.31930140e+01 1 9.69631245e+00 -1.33825219e+01 -2.02120907e+01 | 9.69631245e+00 -1.33825219e+01 -2.02120907e+01 2 3.38791184e+01 1.35128439e+01 3.15546110e+01 | 3.38791184e+01 1.35128439e+01 3.15546110e+01 3 -9.94966198e+00 -4.36686335e+00 1.18504938e+01 | -9.94966198e+00 -4.36686335e+00 1.18504938e+01 4 -3.36257689e+01 4.23654131e+00 -2.31930140e+01 | -3.36257689e+01 4.23654131e+00 -2.31930140e+01 5 9.69631245e+00 -1.33825219e+01 -2.02120907e+01 | 9.69631245e+00 -1.33825219e+01 -2.02120907e+01 6 3.38791184e+01 1.35128439e+01 3.15546110e+01 | 3.38791184e+01 1.35128439e+01 3.15546110e+01 7 -9.94966198e+00 -4.36686335e+00 1.18504938e+01 | -9.94966198e+00 -4.36686335e+00 1.18504938e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FFT (Configuration in file "config-Fe-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)) = 5.319610277599244 2^p V(r_1,...,r_N) = 5.319610277599259 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 -2.08910763e+01 -2.97413482e+01 2.54706490e+00 | -2.08910763e+01 -2.97413482e+01 2.54706490e+00 1 2.20519123e+01 2.31104410e+01 -4.18781405e+00 | 2.20519123e+01 2.31104410e+01 -4.18781405e+00 2 8.70493465e+00 -9.74199166e+00 6.51778728e+00 | 8.70493465e+00 -9.74199166e+00 6.51778728e+00 3 -9.86577070e+00 1.63728989e+01 -4.87703812e+00 | -9.86577070e+00 1.63728989e+01 -4.87703812e+00 4 -2.08910763e+01 -2.97413482e+01 2.54706490e+00 | -2.08910763e+01 -2.97413482e+01 2.54706490e+00 5 2.20519123e+01 2.31104410e+01 -4.18781405e+00 | 2.20519123e+01 2.31104410e+01 -4.18781405e+00 6 8.70493465e+00 -9.74199166e+00 6.51778728e+00 | 8.70493465e+00 -9.74199166e+00 6.51778728e+00 7 -9.86577070e+00 1.63728989e+01 -4.87703812e+00 | -9.86577070e+00 1.63728989e+01 -4.87703812e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = TTT (Configuration in file "config-CFe-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 30.55880979456188 2^p V(r_1,...,r_N) = 30.558809794561377 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 -2.13780990e+01 -3.27879457e+01 -5.81633998e+00 | -2.13780990e+01 -3.27879457e+01 -5.81633998e+00 1 -8.32761209e+00 -3.28651286e+01 2.31505845e+01 | -8.32761209e+00 -3.28651286e+01 2.31505845e+01 2 3.67297638e+01 3.80074445e+01 -5.44869913e+01 | 3.67297638e+01 3.80074445e+01 -5.44869913e+01 3 -7.02405270e+00 2.76456298e+01 3.71527468e+01 | -7.02405270e+00 2.76456298e+01 3.71527468e+01 4 -2.13780990e+01 -3.27879457e+01 -5.81633998e+00 | -2.13780990e+01 -3.27879457e+01 -5.81633998e+00 5 -8.32761209e+00 -3.28651286e+01 2.31505845e+01 | -8.32761209e+00 -3.28651286e+01 2.31505845e+01 6 3.67297638e+01 3.80074445e+01 -5.44869913e+01 | 3.67297638e+01 3.80074445e+01 -5.44869913e+01 7 -7.02405270e+00 2.76456298e+01 3.71527468e+01 | -7.02405270e+00 2.76456298e+01 3.71527468e+01 8 -2.13780990e+01 -3.27879457e+01 -5.81633998e+00 | -2.13780990e+01 -3.27879457e+01 -5.81633998e+00 9 -8.32761209e+00 -3.28651286e+01 2.31505845e+01 | -8.32761209e+00 -3.28651286e+01 2.31505845e+01 10 3.67297638e+01 3.80074445e+01 -5.44869913e+01 | 3.67297638e+01 3.80074445e+01 -5.44869913e+01 11 -7.02405270e+00 2.76456298e+01 3.71527468e+01 | -7.02405270e+00 2.76456298e+01 3.71527468e+01 12 -2.13780990e+01 -3.27879457e+01 -5.81633998e+00 | -2.13780990e+01 -3.27879457e+01 -5.81633998e+00 13 -8.32761209e+00 -3.28651286e+01 2.31505845e+01 | -8.32761209e+00 -3.28651286e+01 2.31505845e+01 14 3.67297638e+01 3.80074445e+01 -5.44869913e+01 | 3.67297638e+01 3.80074445e+01 -5.44869913e+01 15 -7.02405270e+00 2.76456298e+01 3.71527468e+01 | -7.02405270e+00 2.76456298e+01 3.71527468e+01 16 -2.13780990e+01 -3.27879457e+01 -5.81633998e+00 | -2.13780990e+01 -3.27879457e+01 -5.81633998e+00 17 -8.32761209e+00 -3.28651286e+01 2.31505845e+01 | -8.32761209e+00 -3.28651286e+01 2.31505845e+01 18 3.67297638e+01 3.80074445e+01 -5.44869913e+01 | 3.67297638e+01 3.80074445e+01 -5.44869913e+01 19 -7.02405270e+00 2.76456298e+01 3.71527468e+01 | -7.02405270e+00 2.76456298e+01 3.71527468e+01 20 -2.13780990e+01 -3.27879457e+01 -5.81633998e+00 | -2.13780990e+01 -3.27879457e+01 -5.81633998e+00 21 -8.32761209e+00 -3.28651286e+01 2.31505845e+01 | -8.32761209e+00 -3.28651286e+01 2.31505845e+01 22 3.67297638e+01 3.80074445e+01 -5.44869913e+01 | 3.67297638e+01 3.80074445e+01 -5.44869913e+01 23 -7.02405270e+00 2.76456298e+01 3.71527468e+01 | -7.02405270e+00 2.76456298e+01 3.71527468e+01 24 -2.13780990e+01 -3.27879457e+01 -5.81633998e+00 | -2.13780990e+01 -3.27879457e+01 -5.81633998e+00 25 -8.32761209e+00 -3.28651286e+01 2.31505845e+01 | -8.32761209e+00 -3.28651286e+01 2.31505845e+01 26 3.67297638e+01 3.80074445e+01 -5.44869913e+01 | 3.67297638e+01 3.80074445e+01 -5.44869913e+01 27 -7.02405270e+00 2.76456298e+01 3.71527468e+01 | -7.02405270e+00 2.76456298e+01 3.71527468e+01 28 -2.13780990e+01 -3.27879457e+01 -5.81633998e+00 | -2.13780990e+01 -3.27879457e+01 -5.81633998e+00 29 -8.32761209e+00 -3.28651286e+01 2.31505845e+01 | -8.32761209e+00 -3.28651286e+01 2.31505845e+01 30 3.67297638e+01 3.80074445e+01 -5.44869913e+01 | 3.67297638e+01 3.80074445e+01 -5.44869913e+01 31 -7.02405270e+00 2.76456298e+01 3.71527468e+01 | -7.02405270e+00 2.76456298e+01 3.71527468e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = TTF (Configuration in file "config-CFe-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)) = 10.435036731898814 2^p V(r_1,...,r_N) = 10.435036731898771 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 -1.91360081e+01 7.81462353e+00 -2.93644738e+01 | -1.91360081e+01 7.81462353e+00 -2.93644738e+01 1 -5.67079844e+00 3.03041510e+01 -2.65764764e+01 | -5.67079844e+00 3.03041510e+01 -2.65764764e+01 2 3.17856964e+01 -4.34409868e+01 5.04189880e+01 | 3.17856964e+01 -4.34409868e+01 5.04189880e+01 3 -6.97888986e+00 5.32221236e+00 5.52196218e+00 | -6.97888986e+00 5.32221236e+00 5.52196218e+00 4 -1.91360081e+01 7.81462353e+00 -2.93644738e+01 | -1.91360081e+01 7.81462353e+00 -2.93644738e+01 5 -5.67079844e+00 3.03041510e+01 -2.65764764e+01 | -5.67079844e+00 3.03041510e+01 -2.65764764e+01 6 3.17856964e+01 -4.34409868e+01 5.04189880e+01 | 3.17856964e+01 -4.34409868e+01 5.04189880e+01 7 -6.97888986e+00 5.32221236e+00 5.52196218e+00 | -6.97888986e+00 5.32221236e+00 5.52196218e+00 8 -1.91360081e+01 7.81462353e+00 -2.93644738e+01 | -1.91360081e+01 7.81462353e+00 -2.93644738e+01 9 -5.67079844e+00 3.03041510e+01 -2.65764764e+01 | -5.67079844e+00 3.03041510e+01 -2.65764764e+01 10 3.17856964e+01 -4.34409868e+01 5.04189880e+01 | 3.17856964e+01 -4.34409868e+01 5.04189880e+01 11 -6.97888986e+00 5.32221236e+00 5.52196218e+00 | -6.97888986e+00 5.32221236e+00 5.52196218e+00 12 -1.91360081e+01 7.81462353e+00 -2.93644738e+01 | -1.91360081e+01 7.81462353e+00 -2.93644738e+01 13 -5.67079844e+00 3.03041510e+01 -2.65764764e+01 | -5.67079844e+00 3.03041510e+01 -2.65764764e+01 14 3.17856964e+01 -4.34409868e+01 5.04189880e+01 | 3.17856964e+01 -4.34409868e+01 5.04189880e+01 15 -6.97888986e+00 5.32221236e+00 5.52196218e+00 | -6.97888986e+00 5.32221236e+00 5.52196218e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = TFT (Configuration in file "config-CFe-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)) = -24.91049365105635 2^p V(r_1,...,r_N) = -24.910493651056406 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 3.24489556e+00 -1.12891007e+00 -4.80647644e+00 | 3.24489556e+00 -1.12891007e+00 -4.80647644e+00 1 -2.45270746e+01 2.33674282e+01 -3.56049234e+00 | -2.45270746e+01 2.33674282e+01 -3.56049234e+00 2 4.69595654e+00 -3.74459215e+01 2.71246291e+01 | 4.69595654e+00 -3.74459215e+01 2.71246291e+01 3 1.65862225e+01 1.52074034e+01 -1.87576603e+01 | 1.65862225e+01 1.52074034e+01 -1.87576603e+01 4 3.24489556e+00 -1.12891007e+00 -4.80647644e+00 | 3.24489556e+00 -1.12891007e+00 -4.80647644e+00 5 -2.45270746e+01 2.33674282e+01 -3.56049234e+00 | -2.45270746e+01 2.33674282e+01 -3.56049234e+00 6 4.69595654e+00 -3.74459215e+01 2.71246291e+01 | 4.69595654e+00 -3.74459215e+01 2.71246291e+01 7 1.65862225e+01 1.52074034e+01 -1.87576603e+01 | 1.65862225e+01 1.52074034e+01 -1.87576603e+01 8 3.24489556e+00 -1.12891007e+00 -4.80647644e+00 | 3.24489556e+00 -1.12891007e+00 -4.80647644e+00 9 -2.45270746e+01 2.33674282e+01 -3.56049234e+00 | -2.45270746e+01 2.33674282e+01 -3.56049234e+00 10 4.69595654e+00 -3.74459215e+01 2.71246291e+01 | 4.69595654e+00 -3.74459215e+01 2.71246291e+01 11 1.65862225e+01 1.52074034e+01 -1.87576603e+01 | 1.65862225e+01 1.52074034e+01 -1.87576603e+01 12 3.24489556e+00 -1.12891007e+00 -4.80647644e+00 | 3.24489556e+00 -1.12891007e+00 -4.80647644e+00 13 -2.45270746e+01 2.33674282e+01 -3.56049234e+00 | -2.45270746e+01 2.33674282e+01 -3.56049234e+00 14 4.69595654e+00 -3.74459215e+01 2.71246291e+01 | 4.69595654e+00 -3.74459215e+01 2.71246291e+01 15 1.65862225e+01 1.52074034e+01 -1.87576603e+01 | 1.65862225e+01 1.52074034e+01 -1.87576603e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = TFF (Configuration in file "config-CFe-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)) = -0.6600221774896341 2^p V(r_1,...,r_N) = -0.6600221774896241 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 -2.51386175e+01 -3.88477872e+01 -1.16030198e+01 | -2.51386175e+01 -3.88477872e+01 -1.16030198e+01 1 4.66489881e+01 3.49729178e+01 -1.97701500e+01 | 4.66489881e+01 3.49729178e+01 -1.97701500e+01 2 4.98188502e+00 8.74332297e-01 5.72013178e+00 | 4.98188502e+00 8.74332297e-01 5.72013178e+00 3 -2.64922555e+01 3.00053709e+00 2.56530380e+01 | -2.64922555e+01 3.00053709e+00 2.56530380e+01 4 -2.51386175e+01 -3.88477872e+01 -1.16030198e+01 | -2.51386175e+01 -3.88477872e+01 -1.16030198e+01 5 4.66489881e+01 3.49729178e+01 -1.97701500e+01 | 4.66489881e+01 3.49729178e+01 -1.97701500e+01 6 4.98188502e+00 8.74332297e-01 5.72013178e+00 | 4.98188502e+00 8.74332297e-01 5.72013178e+00 7 -2.64922555e+01 3.00053709e+00 2.56530380e+01 | -2.64922555e+01 3.00053709e+00 2.56530380e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = FTT (Configuration in file "config-CFe-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)) = -44.41690660980607 2^p V(r_1,...,r_N) = -44.41690660980599 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 -5.05256011e+00 -4.02927610e+00 -1.11206905e+01 | -5.05256011e+00 -4.02927610e+00 -1.11206905e+01 1 2.30762385e+00 4.75028923e+00 -4.06071308e+00 | 2.30762385e+00 4.75028923e+00 -4.06071308e+00 2 5.70507310e+00 -4.72059819e+00 6.29726333e+00 | 5.70507310e+00 -4.72059819e+00 6.29726333e+00 3 -2.96013685e+00 3.99958506e+00 8.88414024e+00 | -2.96013685e+00 3.99958506e+00 8.88414024e+00 4 -5.05256011e+00 -4.02927610e+00 -1.11206905e+01 | -5.05256011e+00 -4.02927610e+00 -1.11206905e+01 5 2.30762385e+00 4.75028923e+00 -4.06071308e+00 | 2.30762385e+00 4.75028923e+00 -4.06071308e+00 6 5.70507310e+00 -4.72059819e+00 6.29726333e+00 | 5.70507310e+00 -4.72059819e+00 6.29726333e+00 7 -2.96013685e+00 3.99958506e+00 8.88414024e+00 | -2.96013685e+00 3.99958506e+00 8.88414024e+00 8 -5.05256011e+00 -4.02927610e+00 -1.11206905e+01 | -5.05256011e+00 -4.02927610e+00 -1.11206905e+01 9 2.30762385e+00 4.75028923e+00 -4.06071308e+00 | 2.30762385e+00 4.75028923e+00 -4.06071308e+00 10 5.70507310e+00 -4.72059819e+00 6.29726333e+00 | 5.70507310e+00 -4.72059819e+00 6.29726333e+00 11 -2.96013685e+00 3.99958506e+00 8.88414024e+00 | -2.96013685e+00 3.99958506e+00 8.88414024e+00 12 -5.05256011e+00 -4.02927610e+00 -1.11206905e+01 | -5.05256011e+00 -4.02927610e+00 -1.11206905e+01 13 2.30762385e+00 4.75028923e+00 -4.06071308e+00 | 2.30762385e+00 4.75028923e+00 -4.06071308e+00 14 5.70507310e+00 -4.72059819e+00 6.29726333e+00 | 5.70507310e+00 -4.72059819e+00 6.29726333e+00 15 -2.96013685e+00 3.99958506e+00 8.88414024e+00 | -2.96013685e+00 3.99958506e+00 8.88414024e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = FTF (Configuration in file "config-CFe-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)) = 21.763090535279137 2^p V(r_1,...,r_N) = 21.763090535279144 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 -2.00613257e+01 -7.21336465e+00 -2.59943140e+01 | -2.00613257e+01 -7.21336465e+00 -2.59943140e+01 1 2.24817507e+01 2.21881359e+01 -4.40713576e+01 | 2.24817507e+01 2.21881359e+01 -4.40713576e+01 2 5.55745029e+01 -6.18678894e+01 6.13469913e+01 | 5.55745029e+01 -6.18678894e+01 6.13469913e+01 3 -5.79949279e+01 4.68931182e+01 8.71868031e+00 | -5.79949279e+01 4.68931182e+01 8.71868031e+00 4 -2.00613257e+01 -7.21336465e+00 -2.59943140e+01 | -2.00613257e+01 -7.21336465e+00 -2.59943140e+01 5 2.24817507e+01 2.21881359e+01 -4.40713576e+01 | 2.24817507e+01 2.21881359e+01 -4.40713576e+01 6 5.55745029e+01 -6.18678894e+01 6.13469913e+01 | 5.55745029e+01 -6.18678894e+01 6.13469913e+01 7 -5.79949279e+01 4.68931182e+01 8.71868031e+00 | -5.79949279e+01 4.68931182e+01 8.71868031e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = FFT (Configuration in file "config-CFe-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)) = -13.78639598264617 2^p V(r_1,...,r_N) = -13.786395982646154 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 -1.32332717e+00 -5.95465663e+00 3.47621553e+00 | -1.32332717e+00 -5.95465663e+00 3.47621553e+00 1 1.24549819e+00 2.43412076e+01 2.58439530e+01 | 1.24549819e+00 2.43412076e+01 2.58439530e+01 2 8.73179064e-01 -2.31721465e+01 -2.64194760e+01 | 8.73179064e-01 -2.31721465e+01 -2.64194760e+01 3 -7.95350083e-01 4.78559552e+00 -2.90069245e+00 | -7.95350083e-01 4.78559552e+00 -2.90069245e+00 4 -1.32332717e+00 -5.95465663e+00 3.47621553e+00 | -1.32332717e+00 -5.95465663e+00 3.47621553e+00 5 1.24549819e+00 2.43412076e+01 2.58439530e+01 | 1.24549819e+00 2.43412076e+01 2.58439530e+01 6 8.73179064e-01 -2.31721465e+01 -2.64194760e+01 | 8.73179064e-01 -2.31721465e+01 -2.64194760e+01 7 -7.95350083e-01 4.78559552e+00 -2.90069245e+00 | -7.95350083e-01 4.78559552e+00 -2.90069245e+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.