!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_KimLee_2006_PtFe__MO_343168101490_001 Supported species : Fe Pt random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ 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)) = 42.908680387139555 2^p V(r_1,...,r_N) = 42.908680387139356 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 1.37368170e+01 -2.00993699e+01 -7.12845121e+00 | 1.37368170e+01 -2.00993699e+01 -7.12845121e+00 1 -2.32817811e+01 1.65409728e+01 -9.02822167e+00 | -2.32817811e+01 1.65409728e+01 -9.02822167e+00 2 -4.21481733e+00 -9.44786347e+00 -1.37438598e+00 | -4.21481733e+00 -9.44786347e+00 -1.37438598e+00 3 1.37597814e+01 1.30062606e+01 1.75310589e+01 | 1.37597814e+01 1.30062606e+01 1.75310589e+01 4 1.37368170e+01 -2.00993699e+01 -7.12845121e+00 | 1.37368170e+01 -2.00993699e+01 -7.12845121e+00 5 -2.32817811e+01 1.65409728e+01 -9.02822167e+00 | -2.32817811e+01 1.65409728e+01 -9.02822167e+00 6 -4.21481733e+00 -9.44786347e+00 -1.37438598e+00 | -4.21481733e+00 -9.44786347e+00 -1.37438598e+00 7 1.37597814e+01 1.30062606e+01 1.75310589e+01 | 1.37597814e+01 1.30062606e+01 1.75310589e+01 8 1.37368170e+01 -2.00993699e+01 -7.12845121e+00 | 1.37368170e+01 -2.00993699e+01 -7.12845121e+00 9 -2.32817811e+01 1.65409728e+01 -9.02822167e+00 | -2.32817811e+01 1.65409728e+01 -9.02822167e+00 10 -4.21481733e+00 -9.44786347e+00 -1.37438598e+00 | -4.21481733e+00 -9.44786347e+00 -1.37438598e+00 11 1.37597814e+01 1.30062606e+01 1.75310589e+01 | 1.37597814e+01 1.30062606e+01 1.75310589e+01 12 1.37368170e+01 -2.00993699e+01 -7.12845121e+00 | 1.37368170e+01 -2.00993699e+01 -7.12845121e+00 13 -2.32817811e+01 1.65409728e+01 -9.02822167e+00 | -2.32817811e+01 1.65409728e+01 -9.02822167e+00 14 -4.21481733e+00 -9.44786347e+00 -1.37438598e+00 | -4.21481733e+00 -9.44786347e+00 -1.37438598e+00 15 1.37597814e+01 1.30062606e+01 1.75310589e+01 | 1.37597814e+01 1.30062606e+01 1.75310589e+01 16 1.37368170e+01 -2.00993699e+01 -7.12845121e+00 | 1.37368170e+01 -2.00993699e+01 -7.12845121e+00 17 -2.32817811e+01 1.65409728e+01 -9.02822167e+00 | -2.32817811e+01 1.65409728e+01 -9.02822167e+00 18 -4.21481733e+00 -9.44786347e+00 -1.37438598e+00 | -4.21481733e+00 -9.44786347e+00 -1.37438598e+00 19 1.37597814e+01 1.30062606e+01 1.75310589e+01 | 1.37597814e+01 1.30062606e+01 1.75310589e+01 20 1.37368170e+01 -2.00993699e+01 -7.12845121e+00 | 1.37368170e+01 -2.00993699e+01 -7.12845121e+00 21 -2.32817811e+01 1.65409728e+01 -9.02822167e+00 | -2.32817811e+01 1.65409728e+01 -9.02822167e+00 22 -4.21481733e+00 -9.44786347e+00 -1.37438598e+00 | -4.21481733e+00 -9.44786347e+00 -1.37438598e+00 23 1.37597814e+01 1.30062606e+01 1.75310589e+01 | 1.37597814e+01 1.30062606e+01 1.75310589e+01 24 1.37368170e+01 -2.00993699e+01 -7.12845121e+00 | 1.37368170e+01 -2.00993699e+01 -7.12845121e+00 25 -2.32817811e+01 1.65409728e+01 -9.02822167e+00 | -2.32817811e+01 1.65409728e+01 -9.02822167e+00 26 -4.21481733e+00 -9.44786347e+00 -1.37438598e+00 | -4.21481733e+00 -9.44786347e+00 -1.37438598e+00 27 1.37597814e+01 1.30062606e+01 1.75310589e+01 | 1.37597814e+01 1.30062606e+01 1.75310589e+01 28 1.37368170e+01 -2.00993699e+01 -7.12845121e+00 | 1.37368170e+01 -2.00993699e+01 -7.12845121e+00 29 -2.32817811e+01 1.65409728e+01 -9.02822167e+00 | -2.32817811e+01 1.65409728e+01 -9.02822167e+00 30 -4.21481733e+00 -9.44786347e+00 -1.37438598e+00 | -4.21481733e+00 -9.44786347e+00 -1.37438598e+00 31 1.37597814e+01 1.30062606e+01 1.75310589e+01 | 1.37597814e+01 1.30062606e+01 1.75310589e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 3.067123644459663 2^p V(r_1,...,r_N) = 3.0671236444596595 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 -3.80986881e+00 2.96457409e+00 -1.52417159e+01 | -3.80986881e+00 2.96457409e+00 -1.52417159e+01 1 7.44545623e+00 4.18988093e+00 -1.85314875e+01 | 7.44545623e+00 4.18988093e+00 -1.85314875e+01 2 2.17723648e-01 -7.82175682e+00 1.40651635e+01 | 2.17723648e-01 -7.82175682e+00 1.40651635e+01 3 -3.85331107e+00 6.67301800e-01 1.97080399e+01 | -3.85331107e+00 6.67301800e-01 1.97080399e+01 4 -3.80986881e+00 2.96457409e+00 -1.52417159e+01 | -3.80986881e+00 2.96457409e+00 -1.52417159e+01 5 7.44545623e+00 4.18988093e+00 -1.85314875e+01 | 7.44545623e+00 4.18988093e+00 -1.85314875e+01 6 2.17723648e-01 -7.82175682e+00 1.40651635e+01 | 2.17723648e-01 -7.82175682e+00 1.40651635e+01 7 -3.85331107e+00 6.67301800e-01 1.97080399e+01 | -3.85331107e+00 6.67301800e-01 1.97080399e+01 8 -3.80986881e+00 2.96457409e+00 -1.52417159e+01 | -3.80986881e+00 2.96457409e+00 -1.52417159e+01 9 7.44545623e+00 4.18988093e+00 -1.85314875e+01 | 7.44545623e+00 4.18988093e+00 -1.85314875e+01 10 2.17723648e-01 -7.82175682e+00 1.40651635e+01 | 2.17723648e-01 -7.82175682e+00 1.40651635e+01 11 -3.85331107e+00 6.67301800e-01 1.97080399e+01 | -3.85331107e+00 6.67301800e-01 1.97080399e+01 12 -3.80986881e+00 2.96457409e+00 -1.52417159e+01 | -3.80986881e+00 2.96457409e+00 -1.52417159e+01 13 7.44545623e+00 4.18988093e+00 -1.85314875e+01 | 7.44545623e+00 4.18988093e+00 -1.85314875e+01 14 2.17723648e-01 -7.82175682e+00 1.40651635e+01 | 2.17723648e-01 -7.82175682e+00 1.40651635e+01 15 -3.85331107e+00 6.67301800e-01 1.97080399e+01 | -3.85331107e+00 6.67301800e-01 1.97080399e+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)) = -3.5812252513408684 2^p V(r_1,...,r_N) = -3.581225251340892 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 -1.04912960e+01 -9.95080526e+00 1.46746692e+01 | -1.04912960e+01 -9.95080526e+00 1.46746692e+01 1 6.96109871e+00 9.75129602e+00 1.24363388e+01 | 6.96109871e+00 9.75129602e+00 1.24363388e+01 2 1.25328507e+01 -1.16015959e+01 -1.57864071e+01 | 1.25328507e+01 -1.16015959e+01 -1.57864071e+01 3 -9.00265349e+00 1.18011052e+01 -1.13246009e+01 | -9.00265349e+00 1.18011052e+01 -1.13246009e+01 4 -1.04912960e+01 -9.95080526e+00 1.46746692e+01 | -1.04912960e+01 -9.95080526e+00 1.46746692e+01 5 6.96109871e+00 9.75129602e+00 1.24363388e+01 | 6.96109871e+00 9.75129602e+00 1.24363388e+01 6 1.25328507e+01 -1.16015959e+01 -1.57864071e+01 | 1.25328507e+01 -1.16015959e+01 -1.57864071e+01 7 -9.00265349e+00 1.18011052e+01 -1.13246009e+01 | -9.00265349e+00 1.18011052e+01 -1.13246009e+01 8 -1.04912960e+01 -9.95080526e+00 1.46746692e+01 | -1.04912960e+01 -9.95080526e+00 1.46746692e+01 9 6.96109871e+00 9.75129602e+00 1.24363388e+01 | 6.96109871e+00 9.75129602e+00 1.24363388e+01 10 1.25328507e+01 -1.16015959e+01 -1.57864071e+01 | 1.25328507e+01 -1.16015959e+01 -1.57864071e+01 11 -9.00265349e+00 1.18011052e+01 -1.13246009e+01 | -9.00265349e+00 1.18011052e+01 -1.13246009e+01 12 -1.04912960e+01 -9.95080526e+00 1.46746692e+01 | -1.04912960e+01 -9.95080526e+00 1.46746692e+01 13 6.96109871e+00 9.75129602e+00 1.24363388e+01 | 6.96109871e+00 9.75129602e+00 1.24363388e+01 14 1.25328507e+01 -1.16015959e+01 -1.57864071e+01 | 1.25328507e+01 -1.16015959e+01 -1.57864071e+01 15 -9.00265349e+00 1.18011052e+01 -1.13246009e+01 | -9.00265349e+00 1.18011052e+01 -1.13246009e+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)) = 12.314476743922064 2^p V(r_1,...,r_N) = 12.314476743922055 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 -1.12531550e+01 -1.37484375e+01 -1.68471016e+01 | -1.12531550e+01 -1.37484375e+01 -1.68471016e+01 1 8.41079398e+00 2.64833551e+01 -2.15503750e+01 | 8.41079398e+00 2.64833551e+01 -2.15503750e+01 2 1.06638227e+01 -2.45552206e+01 2.61929454e+01 | 1.06638227e+01 -2.45552206e+01 2.61929454e+01 3 -7.82146163e+00 1.18203031e+01 1.22045311e+01 | -7.82146163e+00 1.18203031e+01 1.22045311e+01 4 -1.12531550e+01 -1.37484375e+01 -1.68471016e+01 | -1.12531550e+01 -1.37484375e+01 -1.68471016e+01 5 8.41079398e+00 2.64833551e+01 -2.15503750e+01 | 8.41079398e+00 2.64833551e+01 -2.15503750e+01 6 1.06638227e+01 -2.45552206e+01 2.61929454e+01 | 1.06638227e+01 -2.45552206e+01 2.61929454e+01 7 -7.82146163e+00 1.18203031e+01 1.22045311e+01 | -7.82146163e+00 1.18203031e+01 1.22045311e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 0.4122408912619153 2^p V(r_1,...,r_N) = 0.41224089126192554 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 -1.33254616e+01 2.61588113e+00 2.57345541e+00 | -1.33254616e+01 2.61588113e+00 2.57345541e+00 1 1.39947724e+01 -1.09952379e+01 9.91398791e+00 | 1.39947724e+01 -1.09952379e+01 9.91398791e+00 2 1.54686933e+01 1.40448340e+01 -9.19985693e+00 | 1.54686933e+01 1.40448340e+01 -9.19985693e+00 3 -1.61380040e+01 -5.66547723e+00 -3.28758639e+00 | -1.61380040e+01 -5.66547723e+00 -3.28758639e+00 4 -1.33254616e+01 2.61588113e+00 2.57345541e+00 | -1.33254616e+01 2.61588113e+00 2.57345541e+00 5 1.39947724e+01 -1.09952379e+01 9.91398791e+00 | 1.39947724e+01 -1.09952379e+01 9.91398791e+00 6 1.54686933e+01 1.40448340e+01 -9.19985693e+00 | 1.54686933e+01 1.40448340e+01 -9.19985693e+00 7 -1.61380040e+01 -5.66547723e+00 -3.28758639e+00 | -1.61380040e+01 -5.66547723e+00 -3.28758639e+00 8 -1.33254616e+01 2.61588113e+00 2.57345541e+00 | -1.33254616e+01 2.61588113e+00 2.57345541e+00 9 1.39947724e+01 -1.09952379e+01 9.91398791e+00 | 1.39947724e+01 -1.09952379e+01 9.91398791e+00 10 1.54686933e+01 1.40448340e+01 -9.19985693e+00 | 1.54686933e+01 1.40448340e+01 -9.19985693e+00 11 -1.61380040e+01 -5.66547723e+00 -3.28758639e+00 | -1.61380040e+01 -5.66547723e+00 -3.28758639e+00 12 -1.33254616e+01 2.61588113e+00 2.57345541e+00 | -1.33254616e+01 2.61588113e+00 2.57345541e+00 13 1.39947724e+01 -1.09952379e+01 9.91398791e+00 | 1.39947724e+01 -1.09952379e+01 9.91398791e+00 14 1.54686933e+01 1.40448340e+01 -9.19985693e+00 | 1.54686933e+01 1.40448340e+01 -9.19985693e+00 15 -1.61380040e+01 -5.66547723e+00 -3.28758639e+00 | -1.61380040e+01 -5.66547723e+00 -3.28758639e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 25.43246861625844 2^p V(r_1,...,r_N) = 25.432468616258458 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 -2.33694630e+01 1.55268656e+01 -2.22886819e+01 | -2.33694630e+01 1.55268656e+01 -2.22886819e+01 1 2.87021808e+01 -1.51787418e+01 -2.32308475e+01 | 2.87021808e+01 -1.51787418e+01 -2.32308475e+01 2 2.15921000e+01 1.06450834e+01 2.12183017e+01 | 2.15921000e+01 1.06450834e+01 2.12183017e+01 3 -2.69248178e+01 -1.09932073e+01 2.43012277e+01 | -2.69248178e+01 -1.09932073e+01 2.43012277e+01 4 -2.33694630e+01 1.55268656e+01 -2.22886819e+01 | -2.33694630e+01 1.55268656e+01 -2.22886819e+01 5 2.87021808e+01 -1.51787418e+01 -2.32308475e+01 | 2.87021808e+01 -1.51787418e+01 -2.32308475e+01 6 2.15921000e+01 1.06450834e+01 2.12183017e+01 | 2.15921000e+01 1.06450834e+01 2.12183017e+01 7 -2.69248178e+01 -1.09932073e+01 2.43012277e+01 | -2.69248178e+01 -1.09932073e+01 2.43012277e+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)) = -8.21751365519053 2^p V(r_1,...,r_N) = -8.217513655190523 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.95567064e+00 -1.01537017e+01 -6.82684135e+00 | -6.95567064e+00 -1.01537017e+01 -6.82684135e+00 1 9.12166280e+00 9.03840252e+00 -8.76930355e+00 | 9.12166280e+00 9.03840252e+00 -8.76930355e+00 2 5.88039340e+00 -8.92671366e+00 6.84926753e+00 | 5.88039340e+00 -8.92671366e+00 6.84926753e+00 3 -8.04638555e+00 1.00420129e+01 8.74687737e+00 | -8.04638555e+00 1.00420129e+01 8.74687737e+00 4 -6.95567064e+00 -1.01537017e+01 -6.82684135e+00 | -6.95567064e+00 -1.01537017e+01 -6.82684135e+00 5 9.12166280e+00 9.03840252e+00 -8.76930355e+00 | 9.12166280e+00 9.03840252e+00 -8.76930355e+00 6 5.88039340e+00 -8.92671366e+00 6.84926753e+00 | 5.88039340e+00 -8.92671366e+00 6.84926753e+00 7 -8.04638555e+00 1.00420129e+01 8.74687737e+00 | -8.04638555e+00 1.00420129e+01 8.74687737e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TTT (Configuration in file "config-Pt-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)) = 824.4864079906857 2^p V(r_1,...,r_N) = 824.4864079906844 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 -2.54904089e+01 6.43555665e+01 -5.67330464e+00 | -2.54904089e+01 6.43555665e+01 -5.67330464e+00 1 -2.20428013e+01 -3.77090425e+01 1.65096474e+01 | -2.20428013e+01 -3.77090425e+01 1.65096474e+01 2 -3.86299327e-01 4.38434728e+01 -4.40055556e+01 | -3.86299327e-01 4.38434728e+01 -4.40055556e+01 3 4.79195095e+01 -7.04899968e+01 3.31692129e+01 | 4.79195095e+01 -7.04899968e+01 3.31692129e+01 4 -2.54904089e+01 6.43555665e+01 -5.67330464e+00 | -2.54904089e+01 6.43555665e+01 -5.67330464e+00 5 -2.20428013e+01 -3.77090425e+01 1.65096474e+01 | -2.20428013e+01 -3.77090425e+01 1.65096474e+01 6 -3.86299327e-01 4.38434728e+01 -4.40055556e+01 | -3.86299327e-01 4.38434728e+01 -4.40055556e+01 7 4.79195095e+01 -7.04899968e+01 3.31692129e+01 | 4.79195095e+01 -7.04899968e+01 3.31692129e+01 8 -2.54904089e+01 6.43555665e+01 -5.67330464e+00 | -2.54904089e+01 6.43555665e+01 -5.67330464e+00 9 -2.20428013e+01 -3.77090425e+01 1.65096474e+01 | -2.20428013e+01 -3.77090425e+01 1.65096474e+01 10 -3.86299327e-01 4.38434728e+01 -4.40055556e+01 | -3.86299327e-01 4.38434728e+01 -4.40055556e+01 11 4.79195095e+01 -7.04899968e+01 3.31692129e+01 | 4.79195095e+01 -7.04899968e+01 3.31692129e+01 12 -2.54904089e+01 6.43555665e+01 -5.67330464e+00 | -2.54904089e+01 6.43555665e+01 -5.67330464e+00 13 -2.20428013e+01 -3.77090425e+01 1.65096474e+01 | -2.20428013e+01 -3.77090425e+01 1.65096474e+01 14 -3.86299327e-01 4.38434728e+01 -4.40055556e+01 | -3.86299327e-01 4.38434728e+01 -4.40055556e+01 15 4.79195095e+01 -7.04899968e+01 3.31692129e+01 | 4.79195095e+01 -7.04899968e+01 3.31692129e+01 16 -2.54904089e+01 6.43555665e+01 -5.67330464e+00 | -2.54904089e+01 6.43555665e+01 -5.67330464e+00 17 -2.20428013e+01 -3.77090425e+01 1.65096474e+01 | -2.20428013e+01 -3.77090425e+01 1.65096474e+01 18 -3.86299327e-01 4.38434728e+01 -4.40055556e+01 | -3.86299327e-01 4.38434728e+01 -4.40055556e+01 19 4.79195095e+01 -7.04899968e+01 3.31692129e+01 | 4.79195095e+01 -7.04899968e+01 3.31692129e+01 20 -2.54904089e+01 6.43555665e+01 -5.67330464e+00 | -2.54904089e+01 6.43555665e+01 -5.67330464e+00 21 -2.20428013e+01 -3.77090425e+01 1.65096474e+01 | -2.20428013e+01 -3.77090425e+01 1.65096474e+01 22 -3.86299327e-01 4.38434728e+01 -4.40055556e+01 | -3.86299327e-01 4.38434728e+01 -4.40055556e+01 23 4.79195095e+01 -7.04899968e+01 3.31692129e+01 | 4.79195095e+01 -7.04899968e+01 3.31692129e+01 24 -2.54904089e+01 6.43555665e+01 -5.67330464e+00 | -2.54904089e+01 6.43555665e+01 -5.67330464e+00 25 -2.20428013e+01 -3.77090425e+01 1.65096474e+01 | -2.20428013e+01 -3.77090425e+01 1.65096474e+01 26 -3.86299327e-01 4.38434728e+01 -4.40055556e+01 | -3.86299327e-01 4.38434728e+01 -4.40055556e+01 27 4.79195095e+01 -7.04899968e+01 3.31692129e+01 | 4.79195095e+01 -7.04899968e+01 3.31692129e+01 28 -2.54904089e+01 6.43555665e+01 -5.67330464e+00 | -2.54904089e+01 6.43555665e+01 -5.67330464e+00 29 -2.20428013e+01 -3.77090425e+01 1.65096474e+01 | -2.20428013e+01 -3.77090425e+01 1.65096474e+01 30 -3.86299327e-01 4.38434728e+01 -4.40055556e+01 | -3.86299327e-01 4.38434728e+01 -4.40055556e+01 31 4.79195095e+01 -7.04899968e+01 3.31692129e+01 | 4.79195095e+01 -7.04899968e+01 3.31692129e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TTF (Configuration in file "config-Pt-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)) = 427.6005458102403 2^p V(r_1,...,r_N) = 427.6005458102401 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 3.62260999e+01 1.79962555e+01 -1.39412138e+02 | 3.62260999e+01 1.79962555e+01 -1.39412138e+02 1 -2.33101014e+01 3.09654475e+01 -8.51507218e+01 | -2.33101014e+01 3.09654475e+01 -8.51507218e+01 2 2.73966188e+01 1.62145348e+01 1.06951649e+02 | 2.73966188e+01 1.62145348e+01 1.06951649e+02 3 -4.03126173e+01 -6.51762378e+01 1.17611211e+02 | -4.03126173e+01 -6.51762378e+01 1.17611211e+02 4 3.62260999e+01 1.79962555e+01 -1.39412138e+02 | 3.62260999e+01 1.79962555e+01 -1.39412138e+02 5 -2.33101014e+01 3.09654475e+01 -8.51507218e+01 | -2.33101014e+01 3.09654475e+01 -8.51507218e+01 6 2.73966188e+01 1.62145348e+01 1.06951649e+02 | 2.73966188e+01 1.62145348e+01 1.06951649e+02 7 -4.03126173e+01 -6.51762378e+01 1.17611211e+02 | -4.03126173e+01 -6.51762378e+01 1.17611211e+02 8 3.62260999e+01 1.79962555e+01 -1.39412138e+02 | 3.62260999e+01 1.79962555e+01 -1.39412138e+02 9 -2.33101014e+01 3.09654475e+01 -8.51507218e+01 | -2.33101014e+01 3.09654475e+01 -8.51507218e+01 10 2.73966188e+01 1.62145348e+01 1.06951649e+02 | 2.73966188e+01 1.62145348e+01 1.06951649e+02 11 -4.03126173e+01 -6.51762378e+01 1.17611211e+02 | -4.03126173e+01 -6.51762378e+01 1.17611211e+02 12 3.62260999e+01 1.79962555e+01 -1.39412138e+02 | 3.62260999e+01 1.79962555e+01 -1.39412138e+02 13 -2.33101014e+01 3.09654475e+01 -8.51507218e+01 | -2.33101014e+01 3.09654475e+01 -8.51507218e+01 14 2.73966188e+01 1.62145348e+01 1.06951649e+02 | 2.73966188e+01 1.62145348e+01 1.06951649e+02 15 -4.03126173e+01 -6.51762378e+01 1.17611211e+02 | -4.03126173e+01 -6.51762378e+01 1.17611211e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TFT (Configuration in file "config-Pt-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)) = 338.7133731776611 2^p V(r_1,...,r_N) = 338.7133731776611 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 -8.90824241e+01 -9.00545294e+01 -1.96229235e+01 | -8.90824241e+01 -9.00545294e+01 -1.96229235e+01 1 4.54794430e+01 1.44640268e+02 -5.85947250e+01 | 4.54794430e+01 1.44640268e+02 -5.85947250e+01 2 8.75610654e+01 -1.15224117e+02 7.47681416e+01 | 8.75610654e+01 -1.15224117e+02 7.47681416e+01 3 -4.39580843e+01 6.06383781e+01 3.44950692e+00 | -4.39580843e+01 6.06383781e+01 3.44950692e+00 4 -8.90824241e+01 -9.00545294e+01 -1.96229235e+01 | -8.90824241e+01 -9.00545294e+01 -1.96229235e+01 5 4.54794430e+01 1.44640268e+02 -5.85947250e+01 | 4.54794430e+01 1.44640268e+02 -5.85947250e+01 6 8.75610654e+01 -1.15224117e+02 7.47681416e+01 | 8.75610654e+01 -1.15224117e+02 7.47681416e+01 7 -4.39580843e+01 6.06383781e+01 3.44950692e+00 | -4.39580843e+01 6.06383781e+01 3.44950692e+00 8 -8.90824241e+01 -9.00545294e+01 -1.96229235e+01 | -8.90824241e+01 -9.00545294e+01 -1.96229235e+01 9 4.54794430e+01 1.44640268e+02 -5.85947250e+01 | 4.54794430e+01 1.44640268e+02 -5.85947250e+01 10 8.75610654e+01 -1.15224117e+02 7.47681416e+01 | 8.75610654e+01 -1.15224117e+02 7.47681416e+01 11 -4.39580843e+01 6.06383781e+01 3.44950692e+00 | -4.39580843e+01 6.06383781e+01 3.44950692e+00 12 -8.90824241e+01 -9.00545294e+01 -1.96229235e+01 | -8.90824241e+01 -9.00545294e+01 -1.96229235e+01 13 4.54794430e+01 1.44640268e+02 -5.85947250e+01 | 4.54794430e+01 1.44640268e+02 -5.85947250e+01 14 8.75610654e+01 -1.15224117e+02 7.47681416e+01 | 8.75610654e+01 -1.15224117e+02 7.47681416e+01 15 -4.39580843e+01 6.06383781e+01 3.44950692e+00 | -4.39580843e+01 6.06383781e+01 3.44950692e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TFF (Configuration in file "config-Pt-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)) = 36.61377400514244 2^p V(r_1,...,r_N) = 36.61377400514244 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 -1.30772673e+01 -3.52145521e+01 -4.91607030e+01 | -1.30772673e+01 -3.52145521e+01 -4.91607030e+01 1 1.19492238e+01 3.61347938e+01 -2.38155486e+01 | 1.19492238e+01 3.61347938e+01 -2.38155486e+01 2 3.16578478e+01 -4.88182784e+01 4.01289903e+01 | 3.16578478e+01 -4.88182784e+01 4.01289903e+01 3 -3.05298043e+01 4.78980367e+01 3.28472614e+01 | -3.05298043e+01 4.78980367e+01 3.28472614e+01 4 -1.30772673e+01 -3.52145521e+01 -4.91607030e+01 | -1.30772673e+01 -3.52145521e+01 -4.91607030e+01 5 1.19492238e+01 3.61347938e+01 -2.38155486e+01 | 1.19492238e+01 3.61347938e+01 -2.38155486e+01 6 3.16578478e+01 -4.88182784e+01 4.01289903e+01 | 3.16578478e+01 -4.88182784e+01 4.01289903e+01 7 -3.05298043e+01 4.78980367e+01 3.28472614e+01 | -3.05298043e+01 4.78980367e+01 3.28472614e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = FTT (Configuration in file "config-Pt-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)) = 559.134694664099 2^p V(r_1,...,r_N) = 559.134694664099 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 -1.32172834e+02 -7.31834284e+01 1.26450027e+02 | -1.32172834e+02 -7.31834284e+01 1.26450027e+02 1 1.26309013e+02 7.41628973e+01 6.05914458e+01 | 1.26309013e+02 7.41628973e+01 6.05914458e+01 2 1.31388552e+02 -1.68678740e+02 -1.03743510e+02 | 1.31388552e+02 -1.68678740e+02 -1.03743510e+02 3 -1.25524731e+02 1.67699272e+02 -8.32979623e+01 | -1.25524731e+02 1.67699272e+02 -8.32979623e+01 4 -1.32172834e+02 -7.31834284e+01 1.26450027e+02 | -1.32172834e+02 -7.31834284e+01 1.26450027e+02 5 1.26309013e+02 7.41628973e+01 6.05914458e+01 | 1.26309013e+02 7.41628973e+01 6.05914458e+01 6 1.31388552e+02 -1.68678740e+02 -1.03743510e+02 | 1.31388552e+02 -1.68678740e+02 -1.03743510e+02 7 -1.25524731e+02 1.67699272e+02 -8.32979623e+01 | -1.25524731e+02 1.67699272e+02 -8.32979623e+01 8 -1.32172834e+02 -7.31834284e+01 1.26450027e+02 | -1.32172834e+02 -7.31834284e+01 1.26450027e+02 9 1.26309013e+02 7.41628973e+01 6.05914458e+01 | 1.26309013e+02 7.41628973e+01 6.05914458e+01 10 1.31388552e+02 -1.68678740e+02 -1.03743510e+02 | 1.31388552e+02 -1.68678740e+02 -1.03743510e+02 11 -1.25524731e+02 1.67699272e+02 -8.32979623e+01 | -1.25524731e+02 1.67699272e+02 -8.32979623e+01 12 -1.32172834e+02 -7.31834284e+01 1.26450027e+02 | -1.32172834e+02 -7.31834284e+01 1.26450027e+02 13 1.26309013e+02 7.41628973e+01 6.05914458e+01 | 1.26309013e+02 7.41628973e+01 6.05914458e+01 14 1.31388552e+02 -1.68678740e+02 -1.03743510e+02 | 1.31388552e+02 -1.68678740e+02 -1.03743510e+02 15 -1.25524731e+02 1.67699272e+02 -8.32979623e+01 | -1.25524731e+02 1.67699272e+02 -8.32979623e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = FTF (Configuration in file "config-Pt-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)) = 139.33444255424484 2^p V(r_1,...,r_N) = 139.33444255424482 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.74903528e+01 6.73325249e+01 -7.45858985e+01 | -6.74903528e+01 6.73325249e+01 -7.45858985e+01 1 9.97413461e+01 -6.13452283e+01 -8.55176094e+01 | 9.97413461e+01 -6.13452283e+01 -8.55176094e+01 2 5.67919384e+01 1.26983759e+01 6.52269983e+01 | 5.67919384e+01 1.26983759e+01 6.52269983e+01 3 -8.90429318e+01 -1.86856724e+01 9.48765095e+01 | -8.90429318e+01 -1.86856724e+01 9.48765095e+01 4 -6.74903528e+01 6.73325249e+01 -7.45858985e+01 | -6.74903528e+01 6.73325249e+01 -7.45858985e+01 5 9.97413461e+01 -6.13452283e+01 -8.55176094e+01 | 9.97413461e+01 -6.13452283e+01 -8.55176094e+01 6 5.67919384e+01 1.26983759e+01 6.52269983e+01 | 5.67919384e+01 1.26983759e+01 6.52269983e+01 7 -8.90429318e+01 -1.86856724e+01 9.48765095e+01 | -8.90429318e+01 -1.86856724e+01 9.48765095e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = FFT (Configuration in file "config-Pt-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)) = 102.63027361480329 2^p V(r_1,...,r_N) = 102.63027361480329 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.96775509e+01 -4.73379814e+01 -3.20007051e+01 | -6.96775509e+01 -4.73379814e+01 -3.20007051e+01 1 9.21054470e+01 1.11839748e+02 -8.90490034e+01 | 9.21054470e+01 1.11839748e+02 -8.90490034e+01 2 -1.46702721e+00 -9.64133911e+01 1.09288462e+02 | -1.46702721e+00 -9.64133911e+01 1.09288462e+02 3 -2.09608690e+01 3.19116250e+01 1.17612465e+01 | -2.09608690e+01 3.19116250e+01 1.17612465e+01 4 -6.96775509e+01 -4.73379814e+01 -3.20007051e+01 | -6.96775509e+01 -4.73379814e+01 -3.20007051e+01 5 9.21054470e+01 1.11839748e+02 -8.90490034e+01 | 9.21054470e+01 1.11839748e+02 -8.90490034e+01 6 -1.46702721e+00 -9.64133911e+01 1.09288462e+02 | -1.46702721e+00 -9.64133911e+01 1.09288462e+02 7 -2.09608690e+01 3.19116250e+01 1.17612465e+01 | -2.09608690e+01 3.19116250e+01 1.17612465e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe Pt, PBC = TTT (Configuration in file "config-FePt-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)) = 203.41527751514752 2^p V(r_1,...,r_N) = 203.4152775151477 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 1.68153117e+01 -1.54993878e+01 -2.16715002e+01 | 1.68153117e+01 -1.54993878e+01 -2.16715002e+01 1 -1.58151051e+01 -2.84520834e+01 -9.63130044e+00 | -1.58151051e+01 -2.84520834e+01 -9.63130044e+00 2 -1.09575685e+01 3.26512697e+01 1.35494393e+01 | -1.09575685e+01 3.26512697e+01 1.35494393e+01 3 9.95736193e+00 1.13002015e+01 1.77533614e+01 | 9.95736193e+00 1.13002015e+01 1.77533614e+01 4 1.68153117e+01 -1.54993878e+01 -2.16715002e+01 | 1.68153117e+01 -1.54993878e+01 -2.16715002e+01 5 -1.58151051e+01 -2.84520834e+01 -9.63130044e+00 | -1.58151051e+01 -2.84520834e+01 -9.63130044e+00 6 -1.09575685e+01 3.26512697e+01 1.35494393e+01 | -1.09575685e+01 3.26512697e+01 1.35494393e+01 7 9.95736193e+00 1.13002015e+01 1.77533614e+01 | 9.95736193e+00 1.13002015e+01 1.77533614e+01 8 1.68153117e+01 -1.54993878e+01 -2.16715002e+01 | 1.68153117e+01 -1.54993878e+01 -2.16715002e+01 9 -1.58151051e+01 -2.84520834e+01 -9.63130044e+00 | -1.58151051e+01 -2.84520834e+01 -9.63130044e+00 10 -1.09575685e+01 3.26512697e+01 1.35494393e+01 | -1.09575685e+01 3.26512697e+01 1.35494393e+01 11 9.95736193e+00 1.13002015e+01 1.77533614e+01 | 9.95736193e+00 1.13002015e+01 1.77533614e+01 12 1.68153117e+01 -1.54993878e+01 -2.16715002e+01 | 1.68153117e+01 -1.54993878e+01 -2.16715002e+01 13 -1.58151051e+01 -2.84520834e+01 -9.63130044e+00 | -1.58151051e+01 -2.84520834e+01 -9.63130044e+00 14 -1.09575685e+01 3.26512697e+01 1.35494393e+01 | -1.09575685e+01 3.26512697e+01 1.35494393e+01 15 9.95736193e+00 1.13002015e+01 1.77533614e+01 | 9.95736193e+00 1.13002015e+01 1.77533614e+01 16 1.68153117e+01 -1.54993878e+01 -2.16715002e+01 | 1.68153117e+01 -1.54993878e+01 -2.16715002e+01 17 -1.58151051e+01 -2.84520834e+01 -9.63130044e+00 | -1.58151051e+01 -2.84520834e+01 -9.63130044e+00 18 -1.09575685e+01 3.26512697e+01 1.35494393e+01 | -1.09575685e+01 3.26512697e+01 1.35494393e+01 19 9.95736193e+00 1.13002015e+01 1.77533614e+01 | 9.95736193e+00 1.13002015e+01 1.77533614e+01 20 1.68153117e+01 -1.54993878e+01 -2.16715002e+01 | 1.68153117e+01 -1.54993878e+01 -2.16715002e+01 21 -1.58151051e+01 -2.84520834e+01 -9.63130044e+00 | -1.58151051e+01 -2.84520834e+01 -9.63130044e+00 22 -1.09575685e+01 3.26512697e+01 1.35494393e+01 | -1.09575685e+01 3.26512697e+01 1.35494393e+01 23 9.95736193e+00 1.13002015e+01 1.77533614e+01 | 9.95736193e+00 1.13002015e+01 1.77533614e+01 24 1.68153117e+01 -1.54993878e+01 -2.16715002e+01 | 1.68153117e+01 -1.54993878e+01 -2.16715002e+01 25 -1.58151051e+01 -2.84520834e+01 -9.63130044e+00 | -1.58151051e+01 -2.84520834e+01 -9.63130044e+00 26 -1.09575685e+01 3.26512697e+01 1.35494393e+01 | -1.09575685e+01 3.26512697e+01 1.35494393e+01 27 9.95736193e+00 1.13002015e+01 1.77533614e+01 | 9.95736193e+00 1.13002015e+01 1.77533614e+01 28 1.68153117e+01 -1.54993878e+01 -2.16715002e+01 | 1.68153117e+01 -1.54993878e+01 -2.16715002e+01 29 -1.58151051e+01 -2.84520834e+01 -9.63130044e+00 | -1.58151051e+01 -2.84520834e+01 -9.63130044e+00 30 -1.09575685e+01 3.26512697e+01 1.35494393e+01 | -1.09575685e+01 3.26512697e+01 1.35494393e+01 31 9.95736193e+00 1.13002015e+01 1.77533614e+01 | 9.95736193e+00 1.13002015e+01 1.77533614e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe Pt, PBC = TTF (Configuration in file "config-FePt-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)) = 44.15574441331951 2^p V(r_1,...,r_N) = 44.155744413319454 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 1.22479658e+01 -1.09343454e+01 -1.91948883e+01 | 1.22479658e+01 -1.09343454e+01 -1.91948883e+01 1 -7.57881789e+00 1.51256256e+01 -1.89469730e+01 | -7.57881789e+00 1.51256256e+01 -1.89469730e+01 2 1.29573340e+01 -3.74025907e+01 1.63959496e+01 | 1.29573340e+01 -3.74025907e+01 1.63959496e+01 3 -1.76264819e+01 3.32113105e+01 2.17459117e+01 | -1.76264819e+01 3.32113105e+01 2.17459117e+01 4 1.22479658e+01 -1.09343454e+01 -1.91948883e+01 | 1.22479658e+01 -1.09343454e+01 -1.91948883e+01 5 -7.57881789e+00 1.51256256e+01 -1.89469730e+01 | -7.57881789e+00 1.51256256e+01 -1.89469730e+01 6 1.29573340e+01 -3.74025907e+01 1.63959496e+01 | 1.29573340e+01 -3.74025907e+01 1.63959496e+01 7 -1.76264819e+01 3.32113105e+01 2.17459117e+01 | -1.76264819e+01 3.32113105e+01 2.17459117e+01 8 1.22479658e+01 -1.09343454e+01 -1.91948883e+01 | 1.22479658e+01 -1.09343454e+01 -1.91948883e+01 9 -7.57881789e+00 1.51256256e+01 -1.89469730e+01 | -7.57881789e+00 1.51256256e+01 -1.89469730e+01 10 1.29573340e+01 -3.74025907e+01 1.63959496e+01 | 1.29573340e+01 -3.74025907e+01 1.63959496e+01 11 -1.76264819e+01 3.32113105e+01 2.17459117e+01 | -1.76264819e+01 3.32113105e+01 2.17459117e+01 12 1.22479658e+01 -1.09343454e+01 -1.91948883e+01 | 1.22479658e+01 -1.09343454e+01 -1.91948883e+01 13 -7.57881789e+00 1.51256256e+01 -1.89469730e+01 | -7.57881789e+00 1.51256256e+01 -1.89469730e+01 14 1.29573340e+01 -3.74025907e+01 1.63959496e+01 | 1.29573340e+01 -3.74025907e+01 1.63959496e+01 15 -1.76264819e+01 3.32113105e+01 2.17459117e+01 | -1.76264819e+01 3.32113105e+01 2.17459117e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe Pt, PBC = TFT (Configuration in file "config-FePt-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)) = 75.17569179374908 2^p V(r_1,...,r_N) = 75.17569179374907 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 1.20802187e+01 -1.89272064e+01 -2.30835242e+01 | 1.20802187e+01 -1.89272064e+01 -2.30835242e+01 1 -2.70097755e+00 3.83564143e+01 1.72893365e+01 | -2.70097755e+00 3.83564143e+01 1.72893365e+01 2 -2.28830557e+01 -5.76125261e+01 -6.03067818e-01 | -2.28830557e+01 -5.76125261e+01 -6.03067818e-01 3 1.35038146e+01 3.81833182e+01 6.39725552e+00 | 1.35038146e+01 3.81833182e+01 6.39725552e+00 4 1.20802187e+01 -1.89272064e+01 -2.30835242e+01 | 1.20802187e+01 -1.89272064e+01 -2.30835242e+01 5 -2.70097755e+00 3.83564143e+01 1.72893365e+01 | -2.70097755e+00 3.83564143e+01 1.72893365e+01 6 -2.28830557e+01 -5.76125261e+01 -6.03067818e-01 | -2.28830557e+01 -5.76125261e+01 -6.03067818e-01 7 1.35038146e+01 3.81833182e+01 6.39725552e+00 | 1.35038146e+01 3.81833182e+01 6.39725552e+00 8 1.20802187e+01 -1.89272064e+01 -2.30835242e+01 | 1.20802187e+01 -1.89272064e+01 -2.30835242e+01 9 -2.70097755e+00 3.83564143e+01 1.72893365e+01 | -2.70097755e+00 3.83564143e+01 1.72893365e+01 10 -2.28830557e+01 -5.76125261e+01 -6.03067818e-01 | -2.28830557e+01 -5.76125261e+01 -6.03067818e-01 11 1.35038146e+01 3.81833182e+01 6.39725552e+00 | 1.35038146e+01 3.81833182e+01 6.39725552e+00 12 1.20802187e+01 -1.89272064e+01 -2.30835242e+01 | 1.20802187e+01 -1.89272064e+01 -2.30835242e+01 13 -2.70097755e+00 3.83564143e+01 1.72893365e+01 | -2.70097755e+00 3.83564143e+01 1.72893365e+01 14 -2.28830557e+01 -5.76125261e+01 -6.03067818e-01 | -2.28830557e+01 -5.76125261e+01 -6.03067818e-01 15 1.35038146e+01 3.81833182e+01 6.39725552e+00 | 1.35038146e+01 3.81833182e+01 6.39725552e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe Pt, PBC = TFF (Configuration in file "config-FePt-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8.339412815784623 2^p V(r_1,...,r_N) = 8.33941281578462 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 1.70094791e+01 -1.80675625e+01 -3.48734355e+01 | 1.70094791e+01 -1.80675625e+01 -3.48734355e+01 1 5.65819369e+00 2.13421787e+01 -8.66339122e+00 | 5.65819369e+00 2.13421787e+01 -8.66339122e+00 2 -2.64863588e+01 -1.48514894e+01 3.61263443e+01 | -2.64863588e+01 -1.48514894e+01 3.61263443e+01 3 3.81868593e+00 1.15768731e+01 7.41048239e+00 | 3.81868593e+00 1.15768731e+01 7.41048239e+00 4 1.70094791e+01 -1.80675625e+01 -3.48734355e+01 | 1.70094791e+01 -1.80675625e+01 -3.48734355e+01 5 5.65819369e+00 2.13421787e+01 -8.66339122e+00 | 5.65819369e+00 2.13421787e+01 -8.66339122e+00 6 -2.64863588e+01 -1.48514894e+01 3.61263443e+01 | -2.64863588e+01 -1.48514894e+01 3.61263443e+01 7 3.81868593e+00 1.15768731e+01 7.41048239e+00 | 3.81868593e+00 1.15768731e+01 7.41048239e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe Pt, PBC = FTT (Configuration in file "config-FePt-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)) = 152.13202482062047 2^p V(r_1,...,r_N) = 152.13202482062025 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 -2.95154500e+01 -2.79859354e+01 -2.04387465e+01 | -2.95154500e+01 -2.79859354e+01 -2.04387465e+01 1 2.04410135e+01 1.51038064e+01 1.46955082e+00 | 2.04410135e+01 1.51038064e+01 1.46955082e+00 2 1.09114057e+02 -6.10535010e+01 1.22310322e+01 | 1.09114057e+02 -6.10535010e+01 1.22310322e+01 3 -1.00039621e+02 7.39356300e+01 6.73816345e+00 | -1.00039621e+02 7.39356300e+01 6.73816345e+00 4 -2.95154500e+01 -2.79859354e+01 -2.04387465e+01 | -2.95154500e+01 -2.79859354e+01 -2.04387465e+01 5 2.04410135e+01 1.51038064e+01 1.46955082e+00 | 2.04410135e+01 1.51038064e+01 1.46955082e+00 6 1.09114057e+02 -6.10535010e+01 1.22310322e+01 | 1.09114057e+02 -6.10535010e+01 1.22310322e+01 7 -1.00039621e+02 7.39356300e+01 6.73816345e+00 | -1.00039621e+02 7.39356300e+01 6.73816345e+00 8 -2.95154500e+01 -2.79859354e+01 -2.04387465e+01 | -2.95154500e+01 -2.79859354e+01 -2.04387465e+01 9 2.04410135e+01 1.51038064e+01 1.46955082e+00 | 2.04410135e+01 1.51038064e+01 1.46955082e+00 10 1.09114057e+02 -6.10535010e+01 1.22310322e+01 | 1.09114057e+02 -6.10535010e+01 1.22310322e+01 11 -1.00039621e+02 7.39356300e+01 6.73816345e+00 | -1.00039621e+02 7.39356300e+01 6.73816345e+00 12 -2.95154500e+01 -2.79859354e+01 -2.04387465e+01 | -2.95154500e+01 -2.79859354e+01 -2.04387465e+01 13 2.04410135e+01 1.51038064e+01 1.46955082e+00 | 2.04410135e+01 1.51038064e+01 1.46955082e+00 14 1.09114057e+02 -6.10535010e+01 1.22310322e+01 | 1.09114057e+02 -6.10535010e+01 1.22310322e+01 15 -1.00039621e+02 7.39356300e+01 6.73816345e+00 | -1.00039621e+02 7.39356300e+01 6.73816345e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe Pt, PBC = FTF (Configuration in file "config-FePt-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)) = 45.553890749174776 2^p V(r_1,...,r_N) = 45.553890749174776 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 -7.55433249e+01 4.36880163e+01 -2.06101501e+01 | -7.55433249e+01 4.36880163e+01 -2.06101501e+01 1 7.13627094e+01 -5.98771649e+01 -2.81398094e+01 | 7.13627094e+01 -5.98771649e+01 -2.81398094e+01 2 1.89309524e+01 2.73784934e+01 2.42704099e+01 | 1.89309524e+01 2.73784934e+01 2.42704099e+01 3 -1.47503369e+01 -1.11893447e+01 2.44795496e+01 | -1.47503369e+01 -1.11893447e+01 2.44795496e+01 4 -7.55433249e+01 4.36880163e+01 -2.06101501e+01 | -7.55433249e+01 4.36880163e+01 -2.06101501e+01 5 7.13627094e+01 -5.98771649e+01 -2.81398094e+01 | 7.13627094e+01 -5.98771649e+01 -2.81398094e+01 6 1.89309524e+01 2.73784934e+01 2.42704099e+01 | 1.89309524e+01 2.73784934e+01 2.42704099e+01 7 -1.47503369e+01 -1.11893447e+01 2.44795496e+01 | -1.47503369e+01 -1.11893447e+01 2.44795496e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe Pt, PBC = FFT (Configuration in file "config-FePt-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)) = 58.04912470765939 2^p V(r_1,...,r_N) = 58.04912470765935 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 -7.13523520e+01 -3.54107492e+01 -2.00735716e+01 | -7.13523520e+01 -3.54107492e+01 -2.00735716e+01 1 3.26510526e+01 3.27537422e+01 -9.45823294e+00 | 3.26510526e+01 3.27537422e+01 -9.45823294e+00 2 6.65405642e+01 -2.77330275e+01 1.57244523e+01 | 6.65405642e+01 -2.77330275e+01 1.57244523e+01 3 -2.78392648e+01 3.03900344e+01 1.38073522e+01 | -2.78392648e+01 3.03900344e+01 1.38073522e+01 4 -7.13523520e+01 -3.54107492e+01 -2.00735716e+01 | -7.13523520e+01 -3.54107492e+01 -2.00735716e+01 5 3.26510526e+01 3.27537422e+01 -9.45823294e+00 | 3.26510526e+01 3.27537422e+01 -9.45823294e+00 6 6.65405642e+01 -2.77330275e+01 1.57244523e+01 | 6.65405642e+01 -2.77330275e+01 1.57244523e+01 7 -2.78392648e+01 3.03900344e+01 1.38073522e+01 | -2.78392648e+01 3.03900344e+01 1.38073522e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.