!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_SaLee_2008_FeTi__MO_260546967793_000 Supported species : Fe Ti 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)) = 42.90868041738829 2^p V(r_1,...,r_N) = 42.90868041738826 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 1.37368168e+01 -2.00993693e+01 -7.12845188e+00 | 1.37368168e+01 -2.00993693e+01 -7.12845188e+00 1 -2.32817813e+01 1.65409718e+01 -9.02822216e+00 | -2.32817813e+01 1.65409718e+01 -9.02822216e+00 2 -4.21481730e+00 -9.44786342e+00 -1.37438638e+00 | -4.21481730e+00 -9.44786342e+00 -1.37438638e+00 3 1.37597818e+01 1.30062608e+01 1.75310604e+01 | 1.37597818e+01 1.30062608e+01 1.75310604e+01 4 1.37368168e+01 -2.00993693e+01 -7.12845188e+00 | 1.37368168e+01 -2.00993693e+01 -7.12845188e+00 5 -2.32817813e+01 1.65409718e+01 -9.02822216e+00 | -2.32817813e+01 1.65409718e+01 -9.02822216e+00 6 -4.21481730e+00 -9.44786342e+00 -1.37438638e+00 | -4.21481730e+00 -9.44786342e+00 -1.37438638e+00 7 1.37597818e+01 1.30062608e+01 1.75310604e+01 | 1.37597818e+01 1.30062608e+01 1.75310604e+01 8 1.37368168e+01 -2.00993693e+01 -7.12845188e+00 | 1.37368168e+01 -2.00993693e+01 -7.12845188e+00 9 -2.32817813e+01 1.65409718e+01 -9.02822216e+00 | -2.32817813e+01 1.65409718e+01 -9.02822216e+00 10 -4.21481730e+00 -9.44786342e+00 -1.37438638e+00 | -4.21481730e+00 -9.44786342e+00 -1.37438638e+00 11 1.37597818e+01 1.30062608e+01 1.75310604e+01 | 1.37597818e+01 1.30062608e+01 1.75310604e+01 12 1.37368168e+01 -2.00993693e+01 -7.12845188e+00 | 1.37368168e+01 -2.00993693e+01 -7.12845188e+00 13 -2.32817813e+01 1.65409718e+01 -9.02822216e+00 | -2.32817813e+01 1.65409718e+01 -9.02822216e+00 14 -4.21481730e+00 -9.44786342e+00 -1.37438638e+00 | -4.21481730e+00 -9.44786342e+00 -1.37438638e+00 15 1.37597818e+01 1.30062608e+01 1.75310604e+01 | 1.37597818e+01 1.30062608e+01 1.75310604e+01 16 1.37368168e+01 -2.00993693e+01 -7.12845188e+00 | 1.37368168e+01 -2.00993693e+01 -7.12845188e+00 17 -2.32817813e+01 1.65409718e+01 -9.02822216e+00 | -2.32817813e+01 1.65409718e+01 -9.02822216e+00 18 -4.21481730e+00 -9.44786342e+00 -1.37438638e+00 | -4.21481730e+00 -9.44786342e+00 -1.37438638e+00 19 1.37597818e+01 1.30062608e+01 1.75310604e+01 | 1.37597818e+01 1.30062608e+01 1.75310604e+01 20 1.37368168e+01 -2.00993693e+01 -7.12845188e+00 | 1.37368168e+01 -2.00993693e+01 -7.12845188e+00 21 -2.32817813e+01 1.65409718e+01 -9.02822216e+00 | -2.32817813e+01 1.65409718e+01 -9.02822216e+00 22 -4.21481730e+00 -9.44786342e+00 -1.37438638e+00 | -4.21481730e+00 -9.44786342e+00 -1.37438638e+00 23 1.37597818e+01 1.30062608e+01 1.75310604e+01 | 1.37597818e+01 1.30062608e+01 1.75310604e+01 24 1.37368168e+01 -2.00993693e+01 -7.12845188e+00 | 1.37368168e+01 -2.00993693e+01 -7.12845188e+00 25 -2.32817813e+01 1.65409718e+01 -9.02822216e+00 | -2.32817813e+01 1.65409718e+01 -9.02822216e+00 26 -4.21481730e+00 -9.44786342e+00 -1.37438638e+00 | -4.21481730e+00 -9.44786342e+00 -1.37438638e+00 27 1.37597818e+01 1.30062608e+01 1.75310604e+01 | 1.37597818e+01 1.30062608e+01 1.75310604e+01 28 1.37368168e+01 -2.00993693e+01 -7.12845188e+00 | 1.37368168e+01 -2.00993693e+01 -7.12845188e+00 29 -2.32817813e+01 1.65409718e+01 -9.02822216e+00 | -2.32817813e+01 1.65409718e+01 -9.02822216e+00 30 -4.21481730e+00 -9.44786342e+00 -1.37438638e+00 | -4.21481730e+00 -9.44786342e+00 -1.37438638e+00 31 1.37597818e+01 1.30062608e+01 1.75310604e+01 | 1.37597818e+01 1.30062608e+01 1.75310604e+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)) = 3.0671236509371376 2^p V(r_1,...,r_N) = 3.0671236509371655 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 2.96457415e+00 -1.52417160e+01 | -3.80986881e+00 2.96457415e+00 -1.52417160e+01 1 7.44545742e+00 4.18988077e+00 -1.85314875e+01 | 7.44545742e+00 4.18988077e+00 -1.85314875e+01 2 2.17723278e-01 -7.82175673e+00 1.40651633e+01 | 2.17723278e-01 -7.82175673e+00 1.40651633e+01 3 -3.85331189e+00 6.67301813e-01 1.97080403e+01 | -3.85331189e+00 6.67301813e-01 1.97080403e+01 4 -3.80986881e+00 2.96457415e+00 -1.52417160e+01 | -3.80986881e+00 2.96457415e+00 -1.52417160e+01 5 7.44545742e+00 4.18988077e+00 -1.85314875e+01 | 7.44545742e+00 4.18988077e+00 -1.85314875e+01 6 2.17723278e-01 -7.82175673e+00 1.40651633e+01 | 2.17723278e-01 -7.82175673e+00 1.40651633e+01 7 -3.85331189e+00 6.67301813e-01 1.97080403e+01 | -3.85331189e+00 6.67301813e-01 1.97080403e+01 8 -3.80986881e+00 2.96457415e+00 -1.52417160e+01 | -3.80986881e+00 2.96457415e+00 -1.52417160e+01 9 7.44545742e+00 4.18988077e+00 -1.85314875e+01 | 7.44545742e+00 4.18988077e+00 -1.85314875e+01 10 2.17723278e-01 -7.82175673e+00 1.40651633e+01 | 2.17723278e-01 -7.82175673e+00 1.40651633e+01 11 -3.85331189e+00 6.67301813e-01 1.97080403e+01 | -3.85331189e+00 6.67301813e-01 1.97080403e+01 12 -3.80986881e+00 2.96457415e+00 -1.52417160e+01 | -3.80986881e+00 2.96457415e+00 -1.52417160e+01 13 7.44545742e+00 4.18988077e+00 -1.85314875e+01 | 7.44545742e+00 4.18988077e+00 -1.85314875e+01 14 2.17723278e-01 -7.82175673e+00 1.40651633e+01 | 2.17723278e-01 -7.82175673e+00 1.40651633e+01 15 -3.85331189e+00 6.67301813e-01 1.97080403e+01 | -3.85331189e+00 6.67301813e-01 1.97080403e+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)) = -3.5812252383988015 2^p V(r_1,...,r_N) = -3.5812252383988405 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 -1.04912959e+01 -9.95080488e+00 1.46746687e+01 | -1.04912959e+01 -9.95080488e+00 1.46746687e+01 1 6.96109886e+00 9.75129570e+00 1.24363385e+01 | 6.96109886e+00 9.75129570e+00 1.24363385e+01 2 1.25328507e+01 -1.16015958e+01 -1.57864064e+01 | 1.25328507e+01 -1.16015958e+01 -1.57864064e+01 3 -9.00265365e+00 1.18011050e+01 -1.13246007e+01 | -9.00265365e+00 1.18011050e+01 -1.13246007e+01 4 -1.04912959e+01 -9.95080488e+00 1.46746687e+01 | -1.04912959e+01 -9.95080488e+00 1.46746687e+01 5 6.96109886e+00 9.75129570e+00 1.24363385e+01 | 6.96109886e+00 9.75129570e+00 1.24363385e+01 6 1.25328507e+01 -1.16015958e+01 -1.57864064e+01 | 1.25328507e+01 -1.16015958e+01 -1.57864064e+01 7 -9.00265365e+00 1.18011050e+01 -1.13246007e+01 | -9.00265365e+00 1.18011050e+01 -1.13246007e+01 8 -1.04912959e+01 -9.95080488e+00 1.46746687e+01 | -1.04912959e+01 -9.95080488e+00 1.46746687e+01 9 6.96109886e+00 9.75129570e+00 1.24363385e+01 | 6.96109886e+00 9.75129570e+00 1.24363385e+01 10 1.25328507e+01 -1.16015958e+01 -1.57864064e+01 | 1.25328507e+01 -1.16015958e+01 -1.57864064e+01 11 -9.00265365e+00 1.18011050e+01 -1.13246007e+01 | -9.00265365e+00 1.18011050e+01 -1.13246007e+01 12 -1.04912959e+01 -9.95080488e+00 1.46746687e+01 | -1.04912959e+01 -9.95080488e+00 1.46746687e+01 13 6.96109886e+00 9.75129570e+00 1.24363385e+01 | 6.96109886e+00 9.75129570e+00 1.24363385e+01 14 1.25328507e+01 -1.16015958e+01 -1.57864064e+01 | 1.25328507e+01 -1.16015958e+01 -1.57864064e+01 15 -9.00265365e+00 1.18011050e+01 -1.13246007e+01 | -9.00265365e+00 1.18011050e+01 -1.13246007e+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)) = 12.314476755013798 2^p V(r_1,...,r_N) = 12.314476755013795 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 -1.12531557e+01 -1.37484376e+01 -1.68471023e+01 | -1.12531557e+01 -1.37484376e+01 -1.68471023e+01 1 8.41079435e+00 2.64833540e+01 -2.15503741e+01 | 8.41079435e+00 2.64833540e+01 -2.15503741e+01 2 1.06638232e+01 -2.45552199e+01 2.61929450e+01 | 1.06638232e+01 -2.45552199e+01 2.61929450e+01 3 -7.82146190e+00 1.18203035e+01 1.22045314e+01 | -7.82146190e+00 1.18203035e+01 1.22045314e+01 4 -1.12531557e+01 -1.37484376e+01 -1.68471023e+01 | -1.12531557e+01 -1.37484376e+01 -1.68471023e+01 5 8.41079435e+00 2.64833540e+01 -2.15503741e+01 | 8.41079435e+00 2.64833540e+01 -2.15503741e+01 6 1.06638232e+01 -2.45552199e+01 2.61929450e+01 | 1.06638232e+01 -2.45552199e+01 2.61929450e+01 7 -7.82146190e+00 1.18203035e+01 1.22045314e+01 | -7.82146190e+00 1.18203035e+01 1.22045314e+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)) = 0.41224090763647864 2^p V(r_1,...,r_N) = 0.4122409076364548 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 -1.33254612e+01 2.61588131e+00 2.57345500e+00 | -1.33254612e+01 2.61588131e+00 2.57345500e+00 1 1.39947724e+01 -1.09952380e+01 9.91398790e+00 | 1.39947724e+01 -1.09952380e+01 9.91398790e+00 2 1.54686927e+01 1.40448342e+01 -9.19985654e+00 | 1.54686927e+01 1.40448342e+01 -9.19985654e+00 3 -1.61380039e+01 -5.66547752e+00 -3.28758636e+00 | -1.61380039e+01 -5.66547752e+00 -3.28758636e+00 4 -1.33254612e+01 2.61588131e+00 2.57345500e+00 | -1.33254612e+01 2.61588131e+00 2.57345500e+00 5 1.39947724e+01 -1.09952380e+01 9.91398790e+00 | 1.39947724e+01 -1.09952380e+01 9.91398790e+00 6 1.54686927e+01 1.40448342e+01 -9.19985654e+00 | 1.54686927e+01 1.40448342e+01 -9.19985654e+00 7 -1.61380039e+01 -5.66547752e+00 -3.28758636e+00 | -1.61380039e+01 -5.66547752e+00 -3.28758636e+00 8 -1.33254612e+01 2.61588131e+00 2.57345500e+00 | -1.33254612e+01 2.61588131e+00 2.57345500e+00 9 1.39947724e+01 -1.09952380e+01 9.91398790e+00 | 1.39947724e+01 -1.09952380e+01 9.91398790e+00 10 1.54686927e+01 1.40448342e+01 -9.19985654e+00 | 1.54686927e+01 1.40448342e+01 -9.19985654e+00 11 -1.61380039e+01 -5.66547752e+00 -3.28758636e+00 | -1.61380039e+01 -5.66547752e+00 -3.28758636e+00 12 -1.33254612e+01 2.61588131e+00 2.57345500e+00 | -1.33254612e+01 2.61588131e+00 2.57345500e+00 13 1.39947724e+01 -1.09952380e+01 9.91398790e+00 | 1.39947724e+01 -1.09952380e+01 9.91398790e+00 14 1.54686927e+01 1.40448342e+01 -9.19985654e+00 | 1.54686927e+01 1.40448342e+01 -9.19985654e+00 15 -1.61380039e+01 -5.66547752e+00 -3.28758636e+00 | -1.61380039e+01 -5.66547752e+00 -3.28758636e+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)) = 25.432468633012423 2^p V(r_1,...,r_N) = 25.432468633012427 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 -2.33694623e+01 1.55268647e+01 -2.22886808e+01 | -2.33694623e+01 1.55268647e+01 -2.22886808e+01 1 2.87021816e+01 -1.51787407e+01 -2.32308491e+01 | 2.87021816e+01 -1.51787407e+01 -2.32308491e+01 2 2.15920998e+01 1.06450836e+01 2.12183011e+01 | 2.15920998e+01 1.06450836e+01 2.12183011e+01 3 -2.69248192e+01 -1.09932075e+01 2.43012288e+01 | -2.69248192e+01 -1.09932075e+01 2.43012288e+01 4 -2.33694623e+01 1.55268647e+01 -2.22886808e+01 | -2.33694623e+01 1.55268647e+01 -2.22886808e+01 5 2.87021816e+01 -1.51787407e+01 -2.32308491e+01 | 2.87021816e+01 -1.51787407e+01 -2.32308491e+01 6 2.15920998e+01 1.06450836e+01 2.12183011e+01 | 2.15920998e+01 1.06450836e+01 2.12183011e+01 7 -2.69248192e+01 -1.09932075e+01 2.43012288e+01 | -2.69248192e+01 -1.09932075e+01 2.43012288e+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)) = -8.217513652581017 2^p V(r_1,...,r_N) = -8.217513652581014 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 -6.95567107e+00 -1.01537017e+01 -6.82684145e+00 | -6.95567107e+00 -1.01537017e+01 -6.82684145e+00 1 9.12166289e+00 9.03840322e+00 -8.76930398e+00 | 9.12166289e+00 9.03840322e+00 -8.76930398e+00 2 5.88039364e+00 -8.92671415e+00 6.84926819e+00 | 5.88039364e+00 -8.92671415e+00 6.84926819e+00 3 -8.04638546e+00 1.00420127e+01 8.74687724e+00 | -8.04638546e+00 1.00420127e+01 8.74687724e+00 4 -6.95567107e+00 -1.01537017e+01 -6.82684145e+00 | -6.95567107e+00 -1.01537017e+01 -6.82684145e+00 5 9.12166289e+00 9.03840322e+00 -8.76930398e+00 | 9.12166289e+00 9.03840322e+00 -8.76930398e+00 6 5.88039364e+00 -8.92671415e+00 6.84926819e+00 | 5.88039364e+00 -8.92671415e+00 6.84926819e+00 7 -8.04638546e+00 1.00420127e+01 8.74687724e+00 | -8.04638546e+00 1.00420127e+01 8.74687724e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TTT (Configuration in file "config-Ti-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)) = 153.0056372587361 2^p V(r_1,...,r_N) = 153.0056372587363 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 1.70826490e+00 7.69576526e+00 6.31223519e-01 | 1.70826490e+00 7.69576526e+00 6.31223519e-01 1 -3.78714945e+00 -6.61960744e+00 4.99782995e+00 | -3.78714945e+00 -6.61960744e+00 4.99782995e+00 2 -4.10377158e+00 8.91209049e+00 -6.11876359e+00 | -4.10377158e+00 8.91209049e+00 -6.11876359e+00 3 6.18265613e+00 -9.98824831e+00 4.89710115e-01 | 6.18265613e+00 -9.98824831e+00 4.89710115e-01 4 1.70826490e+00 7.69576526e+00 6.31223519e-01 | 1.70826490e+00 7.69576526e+00 6.31223519e-01 5 -3.78714945e+00 -6.61960744e+00 4.99782995e+00 | -3.78714945e+00 -6.61960744e+00 4.99782995e+00 6 -4.10377158e+00 8.91209049e+00 -6.11876359e+00 | -4.10377158e+00 8.91209049e+00 -6.11876359e+00 7 6.18265613e+00 -9.98824831e+00 4.89710115e-01 | 6.18265613e+00 -9.98824831e+00 4.89710115e-01 8 1.70826490e+00 7.69576526e+00 6.31223519e-01 | 1.70826490e+00 7.69576526e+00 6.31223519e-01 9 -3.78714945e+00 -6.61960744e+00 4.99782995e+00 | -3.78714945e+00 -6.61960744e+00 4.99782995e+00 10 -4.10377158e+00 8.91209049e+00 -6.11876359e+00 | -4.10377158e+00 8.91209049e+00 -6.11876359e+00 11 6.18265613e+00 -9.98824831e+00 4.89710115e-01 | 6.18265613e+00 -9.98824831e+00 4.89710115e-01 12 1.70826490e+00 7.69576526e+00 6.31223519e-01 | 1.70826490e+00 7.69576526e+00 6.31223519e-01 13 -3.78714945e+00 -6.61960744e+00 4.99782995e+00 | -3.78714945e+00 -6.61960744e+00 4.99782995e+00 14 -4.10377158e+00 8.91209049e+00 -6.11876359e+00 | -4.10377158e+00 8.91209049e+00 -6.11876359e+00 15 6.18265613e+00 -9.98824831e+00 4.89710115e-01 | 6.18265613e+00 -9.98824831e+00 4.89710115e-01 16 1.70826490e+00 7.69576526e+00 6.31223519e-01 | 1.70826490e+00 7.69576526e+00 6.31223519e-01 17 -3.78714945e+00 -6.61960744e+00 4.99782995e+00 | -3.78714945e+00 -6.61960744e+00 4.99782995e+00 18 -4.10377158e+00 8.91209049e+00 -6.11876359e+00 | -4.10377158e+00 8.91209049e+00 -6.11876359e+00 19 6.18265613e+00 -9.98824831e+00 4.89710115e-01 | 6.18265613e+00 -9.98824831e+00 4.89710115e-01 20 1.70826490e+00 7.69576526e+00 6.31223519e-01 | 1.70826490e+00 7.69576526e+00 6.31223519e-01 21 -3.78714945e+00 -6.61960744e+00 4.99782995e+00 | -3.78714945e+00 -6.61960744e+00 4.99782995e+00 22 -4.10377158e+00 8.91209049e+00 -6.11876359e+00 | -4.10377158e+00 8.91209049e+00 -6.11876359e+00 23 6.18265613e+00 -9.98824831e+00 4.89710115e-01 | 6.18265613e+00 -9.98824831e+00 4.89710115e-01 24 1.70826490e+00 7.69576526e+00 6.31223519e-01 | 1.70826490e+00 7.69576526e+00 6.31223519e-01 25 -3.78714945e+00 -6.61960744e+00 4.99782995e+00 | -3.78714945e+00 -6.61960744e+00 4.99782995e+00 26 -4.10377158e+00 8.91209049e+00 -6.11876359e+00 | -4.10377158e+00 8.91209049e+00 -6.11876359e+00 27 6.18265613e+00 -9.98824831e+00 4.89710115e-01 | 6.18265613e+00 -9.98824831e+00 4.89710115e-01 28 1.70826490e+00 7.69576526e+00 6.31223519e-01 | 1.70826490e+00 7.69576526e+00 6.31223519e-01 29 -3.78714945e+00 -6.61960744e+00 4.99782995e+00 | -3.78714945e+00 -6.61960744e+00 4.99782995e+00 30 -4.10377158e+00 8.91209049e+00 -6.11876359e+00 | -4.10377158e+00 8.91209049e+00 -6.11876359e+00 31 6.18265613e+00 -9.98824831e+00 4.89710115e-01 | 6.18265613e+00 -9.98824831e+00 4.89710115e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TTF (Configuration in file "config-Ti-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)) = 74.75212960871193 2^p V(r_1,...,r_N) = 74.7521296087119 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 -4.64231205e+00 5.26464480e+00 -2.42362118e+01 | -4.64231205e+00 5.26464480e+00 -2.42362118e+01 1 -6.40059811e-01 2.45537650e+00 -1.85366871e+01 | -6.40059811e-01 2.45537650e+00 -1.85366871e+01 2 1.34641272e+01 -5.38045728e+00 2.11127881e+01 | 1.34641272e+01 -5.38045728e+00 2.11127881e+01 3 -8.18175529e+00 -2.33956401e+00 2.16601108e+01 | -8.18175529e+00 -2.33956401e+00 2.16601108e+01 4 -4.64231205e+00 5.26464480e+00 -2.42362118e+01 | -4.64231205e+00 5.26464480e+00 -2.42362118e+01 5 -6.40059811e-01 2.45537650e+00 -1.85366871e+01 | -6.40059811e-01 2.45537650e+00 -1.85366871e+01 6 1.34641272e+01 -5.38045728e+00 2.11127881e+01 | 1.34641272e+01 -5.38045728e+00 2.11127881e+01 7 -8.18175529e+00 -2.33956401e+00 2.16601108e+01 | -8.18175529e+00 -2.33956401e+00 2.16601108e+01 8 -4.64231205e+00 5.26464480e+00 -2.42362118e+01 | -4.64231205e+00 5.26464480e+00 -2.42362118e+01 9 -6.40059811e-01 2.45537650e+00 -1.85366871e+01 | -6.40059811e-01 2.45537650e+00 -1.85366871e+01 10 1.34641272e+01 -5.38045728e+00 2.11127881e+01 | 1.34641272e+01 -5.38045728e+00 2.11127881e+01 11 -8.18175529e+00 -2.33956401e+00 2.16601108e+01 | -8.18175529e+00 -2.33956401e+00 2.16601108e+01 12 -4.64231205e+00 5.26464480e+00 -2.42362118e+01 | -4.64231205e+00 5.26464480e+00 -2.42362118e+01 13 -6.40059811e-01 2.45537650e+00 -1.85366871e+01 | -6.40059811e-01 2.45537650e+00 -1.85366871e+01 14 1.34641272e+01 -5.38045728e+00 2.11127881e+01 | 1.34641272e+01 -5.38045728e+00 2.11127881e+01 15 -8.18175529e+00 -2.33956401e+00 2.16601108e+01 | -8.18175529e+00 -2.33956401e+00 2.16601108e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TFT (Configuration in file "config-Ti-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)) = 46.0599295478621 2^p V(r_1,...,r_N) = 46.05992954786208 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 8.27929792e+00 -1.75408005e+01 1.09876238e+01 | 8.27929792e+00 -1.75408005e+01 1.09876238e+01 1 -4.37851565e+00 1.56479366e+01 1.65993041e-01 | -4.37851565e+00 1.56479366e+01 1.65993041e-01 2 -6.70738920e+00 -1.53047102e+01 -7.95821543e+00 | -6.70738920e+00 -1.53047102e+01 -7.95821543e+00 3 2.80660692e+00 1.71975740e+01 -3.19540142e+00 | 2.80660692e+00 1.71975740e+01 -3.19540142e+00 4 8.27929792e+00 -1.75408005e+01 1.09876238e+01 | 8.27929792e+00 -1.75408005e+01 1.09876238e+01 5 -4.37851565e+00 1.56479366e+01 1.65993041e-01 | -4.37851565e+00 1.56479366e+01 1.65993041e-01 6 -6.70738920e+00 -1.53047102e+01 -7.95821543e+00 | -6.70738920e+00 -1.53047102e+01 -7.95821543e+00 7 2.80660692e+00 1.71975740e+01 -3.19540142e+00 | 2.80660692e+00 1.71975740e+01 -3.19540142e+00 8 8.27929792e+00 -1.75408005e+01 1.09876238e+01 | 8.27929792e+00 -1.75408005e+01 1.09876238e+01 9 -4.37851565e+00 1.56479366e+01 1.65993041e-01 | -4.37851565e+00 1.56479366e+01 1.65993041e-01 10 -6.70738920e+00 -1.53047102e+01 -7.95821543e+00 | -6.70738920e+00 -1.53047102e+01 -7.95821543e+00 11 2.80660692e+00 1.71975740e+01 -3.19540142e+00 | 2.80660692e+00 1.71975740e+01 -3.19540142e+00 12 8.27929792e+00 -1.75408005e+01 1.09876238e+01 | 8.27929792e+00 -1.75408005e+01 1.09876238e+01 13 -4.37851565e+00 1.56479366e+01 1.65993041e-01 | -4.37851565e+00 1.56479366e+01 1.65993041e-01 14 -6.70738920e+00 -1.53047102e+01 -7.95821543e+00 | -6.70738920e+00 -1.53047102e+01 -7.95821543e+00 15 2.80660692e+00 1.71975740e+01 -3.19540142e+00 | 2.80660692e+00 1.71975740e+01 -3.19540142e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TFF (Configuration in file "config-Ti-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)) = 14.706391749990411 2^p V(r_1,...,r_N) = 14.706391749990415 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 6.44330143e+00 -1.15155778e+01 -1.33626407e+01 | 6.44330143e+00 -1.15155778e+01 -1.33626407e+01 1 -7.14947645e-01 2.15198858e+01 -1.86141561e+01 | -7.14947645e-01 2.15198858e+01 -1.86141561e+01 2 -3.16236616e+00 -1.84228745e+01 2.10753611e+01 | -3.16236616e+00 -1.84228745e+01 2.10753611e+01 3 -2.56598762e+00 8.41856652e+00 1.09014356e+01 | -2.56598762e+00 8.41856652e+00 1.09014356e+01 4 6.44330143e+00 -1.15155778e+01 -1.33626407e+01 | 6.44330143e+00 -1.15155778e+01 -1.33626407e+01 5 -7.14947645e-01 2.15198858e+01 -1.86141561e+01 | -7.14947645e-01 2.15198858e+01 -1.86141561e+01 6 -3.16236616e+00 -1.84228745e+01 2.10753611e+01 | -3.16236616e+00 -1.84228745e+01 2.10753611e+01 7 -2.56598762e+00 8.41856652e+00 1.09014356e+01 | -2.56598762e+00 8.41856652e+00 1.09014356e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FTT (Configuration in file "config-Ti-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)) = 72.0714231971132 2^p V(r_1,...,r_N) = 72.07142319711322 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 -1.97975669e+01 -9.06722549e+00 -1.43896818e+01 | -1.97975669e+01 -9.06722549e+00 -1.43896818e+01 1 2.01674231e+01 5.88713001e+00 -1.13559221e+01 | 2.01674231e+01 5.88713001e+00 -1.13559221e+01 2 2.20943042e+01 -9.08942226e+00 1.03411204e+01 | 2.20943042e+01 -9.08942226e+00 1.03411204e+01 3 -2.24641604e+01 1.22695177e+01 1.54044835e+01 | -2.24641604e+01 1.22695177e+01 1.54044835e+01 4 -1.97975669e+01 -9.06722549e+00 -1.43896818e+01 | -1.97975669e+01 -9.06722549e+00 -1.43896818e+01 5 2.01674231e+01 5.88713001e+00 -1.13559221e+01 | 2.01674231e+01 5.88713001e+00 -1.13559221e+01 6 2.20943042e+01 -9.08942226e+00 1.03411204e+01 | 2.20943042e+01 -9.08942226e+00 1.03411204e+01 7 -2.24641604e+01 1.22695177e+01 1.54044835e+01 | -2.24641604e+01 1.22695177e+01 1.54044835e+01 8 -1.97975669e+01 -9.06722549e+00 -1.43896818e+01 | -1.97975669e+01 -9.06722549e+00 -1.43896818e+01 9 2.01674231e+01 5.88713001e+00 -1.13559221e+01 | 2.01674231e+01 5.88713001e+00 -1.13559221e+01 10 2.20943042e+01 -9.08942226e+00 1.03411204e+01 | 2.20943042e+01 -9.08942226e+00 1.03411204e+01 11 -2.24641604e+01 1.22695177e+01 1.54044835e+01 | -2.24641604e+01 1.22695177e+01 1.54044835e+01 12 -1.97975669e+01 -9.06722549e+00 -1.43896818e+01 | -1.97975669e+01 -9.06722549e+00 -1.43896818e+01 13 2.01674231e+01 5.88713001e+00 -1.13559221e+01 | 2.01674231e+01 5.88713001e+00 -1.13559221e+01 14 2.20943042e+01 -9.08942226e+00 1.03411204e+01 | 2.20943042e+01 -9.08942226e+00 1.03411204e+01 15 -2.24641604e+01 1.22695177e+01 1.54044835e+01 | -2.24641604e+01 1.22695177e+01 1.54044835e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FTF (Configuration in file "config-Ti-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)) = 15.091497928308597 2^p V(r_1,...,r_N) = 15.091497928308595 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 -1.67006027e+01 -8.74342102e+00 -1.77173990e+01 | -1.67006027e+01 -8.74342102e+00 -1.77173990e+01 1 1.34556102e+01 7.07475099e+00 -1.27852861e+01 | 1.34556102e+01 7.07475099e+00 -1.27852861e+01 2 1.41313680e+01 -6.49651980e+00 1.59586813e+01 | 1.41313680e+01 -6.49651980e+00 1.59586813e+01 3 -1.08863754e+01 8.16518982e+00 1.45440039e+01 | -1.08863754e+01 8.16518982e+00 1.45440039e+01 4 -1.67006027e+01 -8.74342102e+00 -1.77173990e+01 | -1.67006027e+01 -8.74342102e+00 -1.77173990e+01 5 1.34556102e+01 7.07475099e+00 -1.27852861e+01 | 1.34556102e+01 7.07475099e+00 -1.27852861e+01 6 1.41313680e+01 -6.49651980e+00 1.59586813e+01 | 1.41313680e+01 -6.49651980e+00 1.59586813e+01 7 -1.08863754e+01 8.16518982e+00 1.45440039e+01 | -1.08863754e+01 8.16518982e+00 1.45440039e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FFT (Configuration in file "config-Ti-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)) = 27.870222665216897 2^p V(r_1,...,r_N) = 27.870222665216907 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 -1.78349701e+01 -1.80482702e+01 -9.32052978e+00 | -1.78349701e+01 -1.80482702e+01 -9.32052978e+00 1 1.25414897e+01 1.93399700e+01 -3.27409026e+00 | 1.25414897e+01 1.93399700e+01 -3.27409026e+00 2 2.51494788e+01 -1.56633528e+01 9.29662850e+00 | 2.51494788e+01 -1.56633528e+01 9.29662850e+00 3 -1.98559984e+01 1.43716530e+01 3.29799154e+00 | -1.98559984e+01 1.43716530e+01 3.29799154e+00 4 -1.78349701e+01 -1.80482702e+01 -9.32052978e+00 | -1.78349701e+01 -1.80482702e+01 -9.32052978e+00 5 1.25414897e+01 1.93399700e+01 -3.27409026e+00 | 1.25414897e+01 1.93399700e+01 -3.27409026e+00 6 2.51494788e+01 -1.56633528e+01 9.29662850e+00 | 2.51494788e+01 -1.56633528e+01 9.29662850e+00 7 -1.98559984e+01 1.43716530e+01 3.29799154e+00 | -1.98559984e+01 1.43716530e+01 3.29799154e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe Ti, PBC = TTT (Configuration in file "config-FeTi-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)) = 203.37950775493016 2^p V(r_1,...,r_N) = 203.37950775493076 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 -3.90155237e+01 -1.43097264e+01 1.44295259e+01 | -3.90155237e+01 -1.43097264e+01 1.44295259e+01 1 -4.52522179e+00 1.61041330e+01 -8.26306911e+00 | -4.52522179e+00 1.61041330e+01 -8.26306911e+00 2 3.73641121e+01 -8.58179241e+00 -2.70681132e+01 | 3.73641121e+01 -8.58179241e+00 -2.70681132e+01 3 6.17663344e+00 6.78738581e+00 2.09016564e+01 | 6.17663344e+00 6.78738581e+00 2.09016564e+01 4 -3.90155237e+01 -1.43097264e+01 1.44295259e+01 | -3.90155237e+01 -1.43097264e+01 1.44295259e+01 5 -4.52522179e+00 1.61041330e+01 -8.26306911e+00 | -4.52522179e+00 1.61041330e+01 -8.26306911e+00 6 3.73641121e+01 -8.58179241e+00 -2.70681132e+01 | 3.73641121e+01 -8.58179241e+00 -2.70681132e+01 7 6.17663344e+00 6.78738581e+00 2.09016564e+01 | 6.17663344e+00 6.78738581e+00 2.09016564e+01 8 -3.90155237e+01 -1.43097264e+01 1.44295259e+01 | -3.90155237e+01 -1.43097264e+01 1.44295259e+01 9 -4.52522179e+00 1.61041330e+01 -8.26306911e+00 | -4.52522179e+00 1.61041330e+01 -8.26306911e+00 10 3.73641121e+01 -8.58179241e+00 -2.70681132e+01 | 3.73641121e+01 -8.58179241e+00 -2.70681132e+01 11 6.17663344e+00 6.78738581e+00 2.09016564e+01 | 6.17663344e+00 6.78738581e+00 2.09016564e+01 12 -3.90155237e+01 -1.43097264e+01 1.44295259e+01 | -3.90155237e+01 -1.43097264e+01 1.44295259e+01 13 -4.52522179e+00 1.61041330e+01 -8.26306911e+00 | -4.52522179e+00 1.61041330e+01 -8.26306911e+00 14 3.73641121e+01 -8.58179241e+00 -2.70681132e+01 | 3.73641121e+01 -8.58179241e+00 -2.70681132e+01 15 6.17663344e+00 6.78738581e+00 2.09016564e+01 | 6.17663344e+00 6.78738581e+00 2.09016564e+01 16 -3.90155237e+01 -1.43097264e+01 1.44295259e+01 | -3.90155237e+01 -1.43097264e+01 1.44295259e+01 17 -4.52522179e+00 1.61041330e+01 -8.26306911e+00 | -4.52522179e+00 1.61041330e+01 -8.26306911e+00 18 3.73641121e+01 -8.58179241e+00 -2.70681132e+01 | 3.73641121e+01 -8.58179241e+00 -2.70681132e+01 19 6.17663344e+00 6.78738581e+00 2.09016564e+01 | 6.17663344e+00 6.78738581e+00 2.09016564e+01 20 -3.90155237e+01 -1.43097264e+01 1.44295259e+01 | -3.90155237e+01 -1.43097264e+01 1.44295259e+01 21 -4.52522179e+00 1.61041330e+01 -8.26306911e+00 | -4.52522179e+00 1.61041330e+01 -8.26306911e+00 22 3.73641121e+01 -8.58179241e+00 -2.70681132e+01 | 3.73641121e+01 -8.58179241e+00 -2.70681132e+01 23 6.17663344e+00 6.78738581e+00 2.09016564e+01 | 6.17663344e+00 6.78738581e+00 2.09016564e+01 24 -3.90155237e+01 -1.43097264e+01 1.44295259e+01 | -3.90155237e+01 -1.43097264e+01 1.44295259e+01 25 -4.52522179e+00 1.61041330e+01 -8.26306911e+00 | -4.52522179e+00 1.61041330e+01 -8.26306911e+00 26 3.73641121e+01 -8.58179241e+00 -2.70681132e+01 | 3.73641121e+01 -8.58179241e+00 -2.70681132e+01 27 6.17663344e+00 6.78738581e+00 2.09016564e+01 | 6.17663344e+00 6.78738581e+00 2.09016564e+01 28 -3.90155237e+01 -1.43097264e+01 1.44295259e+01 | -3.90155237e+01 -1.43097264e+01 1.44295259e+01 29 -4.52522179e+00 1.61041330e+01 -8.26306911e+00 | -4.52522179e+00 1.61041330e+01 -8.26306911e+00 30 3.73641121e+01 -8.58179241e+00 -2.70681132e+01 | 3.73641121e+01 -8.58179241e+00 -2.70681132e+01 31 6.17663344e+00 6.78738581e+00 2.09016564e+01 | 6.17663344e+00 6.78738581e+00 2.09016564e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe Ti, PBC = TTF (Configuration in file "config-FeTi-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)) = 109.89652932628115 2^p V(r_1,...,r_N) = 109.8965293262811 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 -2.15609349e+01 -1.48016295e+01 -3.82579910e+01 | -2.15609349e+01 -1.48016295e+01 -3.82579910e+01 1 1.11972711e+01 1.11130367e+01 -3.90235129e+01 | 1.11972711e+01 1.11130367e+01 -3.90235129e+01 2 1.98069716e+01 8.93947090e+00 3.89825783e+01 | 1.98069716e+01 8.93947090e+00 3.89825783e+01 3 -9.44330781e+00 -5.25087810e+00 3.82989255e+01 | -9.44330781e+00 -5.25087810e+00 3.82989255e+01 4 -2.15609349e+01 -1.48016295e+01 -3.82579910e+01 | -2.15609349e+01 -1.48016295e+01 -3.82579910e+01 5 1.11972711e+01 1.11130367e+01 -3.90235129e+01 | 1.11972711e+01 1.11130367e+01 -3.90235129e+01 6 1.98069716e+01 8.93947090e+00 3.89825783e+01 | 1.98069716e+01 8.93947090e+00 3.89825783e+01 7 -9.44330781e+00 -5.25087810e+00 3.82989255e+01 | -9.44330781e+00 -5.25087810e+00 3.82989255e+01 8 -2.15609349e+01 -1.48016295e+01 -3.82579910e+01 | -2.15609349e+01 -1.48016295e+01 -3.82579910e+01 9 1.11972711e+01 1.11130367e+01 -3.90235129e+01 | 1.11972711e+01 1.11130367e+01 -3.90235129e+01 10 1.98069716e+01 8.93947090e+00 3.89825783e+01 | 1.98069716e+01 8.93947090e+00 3.89825783e+01 11 -9.44330781e+00 -5.25087810e+00 3.82989255e+01 | -9.44330781e+00 -5.25087810e+00 3.82989255e+01 12 -2.15609349e+01 -1.48016295e+01 -3.82579910e+01 | -2.15609349e+01 -1.48016295e+01 -3.82579910e+01 13 1.11972711e+01 1.11130367e+01 -3.90235129e+01 | 1.11972711e+01 1.11130367e+01 -3.90235129e+01 14 1.98069716e+01 8.93947090e+00 3.89825783e+01 | 1.98069716e+01 8.93947090e+00 3.89825783e+01 15 -9.44330781e+00 -5.25087810e+00 3.82989255e+01 | -9.44330781e+00 -5.25087810e+00 3.82989255e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe Ti, PBC = TFT (Configuration in file "config-FeTi-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 54.79859249812858 2^p V(r_1,...,r_N) = 54.798592498128606 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 -1.58896895e+01 -2.67075994e+01 1.21076187e+01 | -1.58896895e+01 -2.67075994e+01 1.21076187e+01 1 1.01459854e+01 1.86016087e+01 -1.85138952e+00 | 1.01459854e+01 1.86016087e+01 -1.85138952e+00 2 3.12369637e+01 -3.39340883e+01 -4.51320413e+00 | 3.12369637e+01 -3.39340883e+01 -4.51320413e+00 3 -2.54932596e+01 4.20400789e+01 -5.74302505e+00 | -2.54932596e+01 4.20400789e+01 -5.74302505e+00 4 -1.58896895e+01 -2.67075994e+01 1.21076187e+01 | -1.58896895e+01 -2.67075994e+01 1.21076187e+01 5 1.01459854e+01 1.86016087e+01 -1.85138952e+00 | 1.01459854e+01 1.86016087e+01 -1.85138952e+00 6 3.12369637e+01 -3.39340883e+01 -4.51320413e+00 | 3.12369637e+01 -3.39340883e+01 -4.51320413e+00 7 -2.54932596e+01 4.20400789e+01 -5.74302505e+00 | -2.54932596e+01 4.20400789e+01 -5.74302505e+00 8 -1.58896895e+01 -2.67075994e+01 1.21076187e+01 | -1.58896895e+01 -2.67075994e+01 1.21076187e+01 9 1.01459854e+01 1.86016087e+01 -1.85138952e+00 | 1.01459854e+01 1.86016087e+01 -1.85138952e+00 10 3.12369637e+01 -3.39340883e+01 -4.51320413e+00 | 3.12369637e+01 -3.39340883e+01 -4.51320413e+00 11 -2.54932596e+01 4.20400789e+01 -5.74302505e+00 | -2.54932596e+01 4.20400789e+01 -5.74302505e+00 12 -1.58896895e+01 -2.67075994e+01 1.21076187e+01 | -1.58896895e+01 -2.67075994e+01 1.21076187e+01 13 1.01459854e+01 1.86016087e+01 -1.85138952e+00 | 1.01459854e+01 1.86016087e+01 -1.85138952e+00 14 3.12369637e+01 -3.39340883e+01 -4.51320413e+00 | 3.12369637e+01 -3.39340883e+01 -4.51320413e+00 15 -2.54932596e+01 4.20400789e+01 -5.74302505e+00 | -2.54932596e+01 4.20400789e+01 -5.74302505e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe Ti, PBC = TFF (Configuration in file "config-FeTi-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)) = 3.681579851923153 2^p V(r_1,...,r_N) = 3.6815798519231473 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 1.11958211e+01 -2.25435689e+01 -7.69680183e+00 | 1.11958211e+01 -2.25435689e+01 -7.69680183e+00 1 -1.20396636e+01 2.30463368e+01 -9.24912935e+00 | -1.20396636e+01 2.30463368e+01 -9.24912935e+00 2 1.21918076e+01 -1.98961238e+01 1.22228169e+01 | 1.21918076e+01 -1.98961238e+01 1.22228169e+01 3 -1.13479650e+01 1.93933559e+01 4.72311425e+00 | -1.13479650e+01 1.93933559e+01 4.72311425e+00 4 1.11958211e+01 -2.25435689e+01 -7.69680183e+00 | 1.11958211e+01 -2.25435689e+01 -7.69680183e+00 5 -1.20396636e+01 2.30463368e+01 -9.24912935e+00 | -1.20396636e+01 2.30463368e+01 -9.24912935e+00 6 1.21918076e+01 -1.98961238e+01 1.22228169e+01 | 1.21918076e+01 -1.98961238e+01 1.22228169e+01 7 -1.13479650e+01 1.93933559e+01 4.72311425e+00 | -1.13479650e+01 1.93933559e+01 4.72311425e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe Ti, PBC = FTT (Configuration in file "config-FeTi-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)) = 49.28047185263904 2^p V(r_1,...,r_N) = 49.28047185263907 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 -3.60689109e+01 1.95618403e+01 -2.08775089e+00 | -3.60689109e+01 1.95618403e+01 -2.08775089e+00 1 4.48823648e+01 -1.56285816e+01 -9.59955594e+00 | 4.48823648e+01 -1.56285816e+01 -9.59955594e+00 2 2.14896228e+01 -4.44530613e+00 -3.94042944e+00 | 2.14896228e+01 -4.44530613e+00 -3.94042944e+00 3 -3.03030767e+01 5.12047417e-01 1.56277363e+01 | -3.03030767e+01 5.12047417e-01 1.56277363e+01 4 -3.60689109e+01 1.95618403e+01 -2.08775089e+00 | -3.60689109e+01 1.95618403e+01 -2.08775089e+00 5 4.48823648e+01 -1.56285816e+01 -9.59955594e+00 | 4.48823648e+01 -1.56285816e+01 -9.59955594e+00 6 2.14896228e+01 -4.44530613e+00 -3.94042944e+00 | 2.14896228e+01 -4.44530613e+00 -3.94042944e+00 7 -3.03030767e+01 5.12047417e-01 1.56277363e+01 | -3.03030767e+01 5.12047417e-01 1.56277363e+01 8 -3.60689109e+01 1.95618403e+01 -2.08775089e+00 | -3.60689109e+01 1.95618403e+01 -2.08775089e+00 9 4.48823648e+01 -1.56285816e+01 -9.59955594e+00 | 4.48823648e+01 -1.56285816e+01 -9.59955594e+00 10 2.14896228e+01 -4.44530613e+00 -3.94042944e+00 | 2.14896228e+01 -4.44530613e+00 -3.94042944e+00 11 -3.03030767e+01 5.12047417e-01 1.56277363e+01 | -3.03030767e+01 5.12047417e-01 1.56277363e+01 12 -3.60689109e+01 1.95618403e+01 -2.08775089e+00 | -3.60689109e+01 1.95618403e+01 -2.08775089e+00 13 4.48823648e+01 -1.56285816e+01 -9.59955594e+00 | 4.48823648e+01 -1.56285816e+01 -9.59955594e+00 14 2.14896228e+01 -4.44530613e+00 -3.94042944e+00 | 2.14896228e+01 -4.44530613e+00 -3.94042944e+00 15 -3.03030767e+01 5.12047417e-01 1.56277363e+01 | -3.03030767e+01 5.12047417e-01 1.56277363e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe Ti, PBC = FTF (Configuration in file "config-FeTi-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)) = 40.94162734778608 2^p V(r_1,...,r_N) = 40.94162734778608 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 -2.58969376e+01 -2.27646220e+01 -3.11326237e+01 | -2.58969376e+01 -2.27646220e+01 -3.11326237e+01 1 2.52114130e+01 1.39552451e+01 -1.83915621e+01 | 2.52114130e+01 1.39552451e+01 -1.83915621e+01 2 3.95727337e+01 -3.00836844e+01 2.70559333e+01 | 3.95727337e+01 -3.00836844e+01 2.70559333e+01 3 -3.88872092e+01 3.88930612e+01 2.24682525e+01 | -3.88872092e+01 3.88930612e+01 2.24682525e+01 4 -2.58969376e+01 -2.27646220e+01 -3.11326237e+01 | -2.58969376e+01 -2.27646220e+01 -3.11326237e+01 5 2.52114130e+01 1.39552451e+01 -1.83915621e+01 | 2.52114130e+01 1.39552451e+01 -1.83915621e+01 6 3.95727337e+01 -3.00836844e+01 2.70559333e+01 | 3.95727337e+01 -3.00836844e+01 2.70559333e+01 7 -3.88872092e+01 3.88930612e+01 2.24682525e+01 | -3.88872092e+01 3.88930612e+01 2.24682525e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe Ti, PBC = FFT (Configuration in file "config-FeTi-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)) = 16.458613879843288 2^p V(r_1,...,r_N) = 16.45861387984328 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 -2.66873013e+01 -1.37004952e+01 -1.01362844e+01 | -2.66873013e+01 -1.37004952e+01 -1.01362844e+01 1 2.00159835e+01 1.80301235e+01 -4.35274107e+00 | 2.00159835e+01 1.80301235e+01 -4.35274107e+00 2 2.49726914e+01 -2.13012499e+01 1.28602838e+01 | 2.49726914e+01 -2.13012499e+01 1.28602838e+01 3 -1.83013736e+01 1.69716216e+01 1.62874160e+00 | -1.83013736e+01 1.69716216e+01 1.62874160e+00 4 -2.66873013e+01 -1.37004952e+01 -1.01362844e+01 | -2.66873013e+01 -1.37004952e+01 -1.01362844e+01 5 2.00159835e+01 1.80301235e+01 -4.35274107e+00 | 2.00159835e+01 1.80301235e+01 -4.35274107e+00 6 2.49726914e+01 -2.13012499e+01 1.28602838e+01 | 2.49726914e+01 -2.13012499e+01 1.28602838e+01 7 -1.83013736e+01 1.69716216e+01 1.62874160e+00 | -1.83013736e+01 1.69716216e+01 1.62874160e+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.