!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_000 Supported species : Co Ni random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TTT (Configuration in file "config-Co-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)) = 71.94950485338548 2^p V(r_1,...,r_N) = 71.94950485338569 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.15592651e+00 -1.84032696e+01 -8.46251587e+00 | 9.15592651e+00 -1.84032696e+01 -8.46251587e+00 1 -3.23670509e+01 1.59727131e+01 8.07966856e+00 | -3.23670509e+01 1.59727131e+01 8.07966856e+00 2 1.17747477e+01 5.48537965e+00 -1.27761528e+01 | 1.17747477e+01 5.48537965e+00 -1.27761528e+01 3 1.14363767e+01 -3.05482314e+00 1.31590001e+01 | 1.14363767e+01 -3.05482314e+00 1.31590001e+01 4 9.15592651e+00 -1.84032696e+01 -8.46251587e+00 | 9.15592651e+00 -1.84032696e+01 -8.46251587e+00 5 -3.23670509e+01 1.59727131e+01 8.07966856e+00 | -3.23670509e+01 1.59727131e+01 8.07966856e+00 6 1.17747477e+01 5.48537965e+00 -1.27761528e+01 | 1.17747477e+01 5.48537965e+00 -1.27761528e+01 7 1.14363767e+01 -3.05482314e+00 1.31590001e+01 | 1.14363767e+01 -3.05482314e+00 1.31590001e+01 8 9.15592651e+00 -1.84032696e+01 -8.46251587e+00 | 9.15592651e+00 -1.84032696e+01 -8.46251587e+00 9 -3.23670509e+01 1.59727131e+01 8.07966856e+00 | -3.23670509e+01 1.59727131e+01 8.07966856e+00 10 1.17747477e+01 5.48537965e+00 -1.27761528e+01 | 1.17747477e+01 5.48537965e+00 -1.27761528e+01 11 1.14363767e+01 -3.05482314e+00 1.31590001e+01 | 1.14363767e+01 -3.05482314e+00 1.31590001e+01 12 9.15592651e+00 -1.84032696e+01 -8.46251587e+00 | 9.15592651e+00 -1.84032696e+01 -8.46251587e+00 13 -3.23670509e+01 1.59727131e+01 8.07966856e+00 | -3.23670509e+01 1.59727131e+01 8.07966856e+00 14 1.17747477e+01 5.48537965e+00 -1.27761528e+01 | 1.17747477e+01 5.48537965e+00 -1.27761528e+01 15 1.14363767e+01 -3.05482314e+00 1.31590001e+01 | 1.14363767e+01 -3.05482314e+00 1.31590001e+01 16 9.15592651e+00 -1.84032696e+01 -8.46251587e+00 | 9.15592651e+00 -1.84032696e+01 -8.46251587e+00 17 -3.23670509e+01 1.59727131e+01 8.07966856e+00 | -3.23670509e+01 1.59727131e+01 8.07966856e+00 18 1.17747477e+01 5.48537965e+00 -1.27761528e+01 | 1.17747477e+01 5.48537965e+00 -1.27761528e+01 19 1.14363767e+01 -3.05482314e+00 1.31590001e+01 | 1.14363767e+01 -3.05482314e+00 1.31590001e+01 20 9.15592651e+00 -1.84032696e+01 -8.46251587e+00 | 9.15592651e+00 -1.84032696e+01 -8.46251587e+00 21 -3.23670509e+01 1.59727131e+01 8.07966856e+00 | -3.23670509e+01 1.59727131e+01 8.07966856e+00 22 1.17747477e+01 5.48537965e+00 -1.27761528e+01 | 1.17747477e+01 5.48537965e+00 -1.27761528e+01 23 1.14363767e+01 -3.05482314e+00 1.31590001e+01 | 1.14363767e+01 -3.05482314e+00 1.31590001e+01 24 9.15592651e+00 -1.84032696e+01 -8.46251587e+00 | 9.15592651e+00 -1.84032696e+01 -8.46251587e+00 25 -3.23670509e+01 1.59727131e+01 8.07966856e+00 | -3.23670509e+01 1.59727131e+01 8.07966856e+00 26 1.17747477e+01 5.48537965e+00 -1.27761528e+01 | 1.17747477e+01 5.48537965e+00 -1.27761528e+01 27 1.14363767e+01 -3.05482314e+00 1.31590001e+01 | 1.14363767e+01 -3.05482314e+00 1.31590001e+01 28 9.15592651e+00 -1.84032696e+01 -8.46251587e+00 | 9.15592651e+00 -1.84032696e+01 -8.46251587e+00 29 -3.23670509e+01 1.59727131e+01 8.07966856e+00 | -3.23670509e+01 1.59727131e+01 8.07966856e+00 30 1.17747477e+01 5.48537965e+00 -1.27761528e+01 | 1.17747477e+01 5.48537965e+00 -1.27761528e+01 31 1.14363767e+01 -3.05482314e+00 1.31590001e+01 | 1.14363767e+01 -3.05482314e+00 1.31590001e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TTF (Configuration in file "config-Co-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)) = 27.33026741019524 2^p V(r_1,...,r_N) = 27.330267410195283 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 -1.23234262e+01 -1.91940642e+01 -1.44418633e+01 | -1.23234262e+01 -1.91940642e+01 -1.44418633e+01 1 2.09133483e+01 2.54607388e+01 -2.63725163e+01 | 2.09133483e+01 2.54607388e+01 -2.63725163e+01 2 -2.76593895e+00 -1.91094710e+01 2.20398544e+01 | -2.76593895e+00 -1.91094710e+01 2.20398544e+01 3 -5.82398314e+00 1.28427964e+01 1.87745252e+01 | -5.82398314e+00 1.28427964e+01 1.87745252e+01 4 -1.23234262e+01 -1.91940642e+01 -1.44418633e+01 | -1.23234262e+01 -1.91940642e+01 -1.44418633e+01 5 2.09133483e+01 2.54607388e+01 -2.63725163e+01 | 2.09133483e+01 2.54607388e+01 -2.63725163e+01 6 -2.76593895e+00 -1.91094710e+01 2.20398544e+01 | -2.76593895e+00 -1.91094710e+01 2.20398544e+01 7 -5.82398314e+00 1.28427964e+01 1.87745252e+01 | -5.82398314e+00 1.28427964e+01 1.87745252e+01 8 -1.23234262e+01 -1.91940642e+01 -1.44418633e+01 | -1.23234262e+01 -1.91940642e+01 -1.44418633e+01 9 2.09133483e+01 2.54607388e+01 -2.63725163e+01 | 2.09133483e+01 2.54607388e+01 -2.63725163e+01 10 -2.76593895e+00 -1.91094710e+01 2.20398544e+01 | -2.76593895e+00 -1.91094710e+01 2.20398544e+01 11 -5.82398314e+00 1.28427964e+01 1.87745252e+01 | -5.82398314e+00 1.28427964e+01 1.87745252e+01 12 -1.23234262e+01 -1.91940642e+01 -1.44418633e+01 | -1.23234262e+01 -1.91940642e+01 -1.44418633e+01 13 2.09133483e+01 2.54607388e+01 -2.63725163e+01 | 2.09133483e+01 2.54607388e+01 -2.63725163e+01 14 -2.76593895e+00 -1.91094710e+01 2.20398544e+01 | -2.76593895e+00 -1.91094710e+01 2.20398544e+01 15 -5.82398314e+00 1.28427964e+01 1.87745252e+01 | -5.82398314e+00 1.28427964e+01 1.87745252e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TFT (Configuration in file "config-Co-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)) = 51.025212760248166 2^p V(r_1,...,r_N) = 51.02521276024822 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.57167293e+00 -2.69749338e+01 1.06195686e+01 | -9.57167293e+00 -2.69749338e+01 1.06195686e+01 1 1.98459843e+01 3.36682976e+01 1.28481890e+01 | 1.98459843e+01 3.36682976e+01 1.28481890e+01 2 1.77839620e+01 -3.49215707e+01 -1.90121126e+01 | 1.77839620e+01 -3.49215707e+01 -1.90121126e+01 3 -2.80582734e+01 2.82282070e+01 -4.45564492e+00 | -2.80582734e+01 2.82282070e+01 -4.45564492e+00 4 -9.57167293e+00 -2.69749338e+01 1.06195686e+01 | -9.57167293e+00 -2.69749338e+01 1.06195686e+01 5 1.98459843e+01 3.36682976e+01 1.28481890e+01 | 1.98459843e+01 3.36682976e+01 1.28481890e+01 6 1.77839620e+01 -3.49215707e+01 -1.90121126e+01 | 1.77839620e+01 -3.49215707e+01 -1.90121126e+01 7 -2.80582734e+01 2.82282070e+01 -4.45564492e+00 | -2.80582734e+01 2.82282070e+01 -4.45564492e+00 8 -9.57167293e+00 -2.69749338e+01 1.06195686e+01 | -9.57167293e+00 -2.69749338e+01 1.06195686e+01 9 1.98459843e+01 3.36682976e+01 1.28481890e+01 | 1.98459843e+01 3.36682976e+01 1.28481890e+01 10 1.77839620e+01 -3.49215707e+01 -1.90121126e+01 | 1.77839620e+01 -3.49215707e+01 -1.90121126e+01 11 -2.80582734e+01 2.82282070e+01 -4.45564492e+00 | -2.80582734e+01 2.82282070e+01 -4.45564492e+00 12 -9.57167293e+00 -2.69749338e+01 1.06195686e+01 | -9.57167293e+00 -2.69749338e+01 1.06195686e+01 13 1.98459843e+01 3.36682976e+01 1.28481890e+01 | 1.98459843e+01 3.36682976e+01 1.28481890e+01 14 1.77839620e+01 -3.49215707e+01 -1.90121126e+01 | 1.77839620e+01 -3.49215707e+01 -1.90121126e+01 15 -2.80582734e+01 2.82282070e+01 -4.45564492e+00 | -2.80582734e+01 2.82282070e+01 -4.45564492e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TFF (Configuration in file "config-Co-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)) = 5.077597956554439 2^p V(r_1,...,r_N) = 5.077597956554452 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 -1.30345415e+01 -1.64967105e+01 -4.82077246e+00 | -1.30345415e+01 -1.64967105e+01 -4.82077246e+00 1 1.44938001e+01 1.72094353e+01 -7.40975353e+00 | 1.44938001e+01 1.72094353e+01 -7.40975353e+00 2 8.03951343e+00 -1.16482608e+01 5.86806303e+00 | 8.03951343e+00 -1.16482608e+01 5.86806303e+00 3 -9.49877199e+00 1.09355361e+01 6.36246296e+00 | -9.49877199e+00 1.09355361e+01 6.36246296e+00 4 -1.30345415e+01 -1.64967105e+01 -4.82077246e+00 | -1.30345415e+01 -1.64967105e+01 -4.82077246e+00 5 1.44938001e+01 1.72094353e+01 -7.40975353e+00 | 1.44938001e+01 1.72094353e+01 -7.40975353e+00 6 8.03951343e+00 -1.16482608e+01 5.86806303e+00 | 8.03951343e+00 -1.16482608e+01 5.86806303e+00 7 -9.49877199e+00 1.09355361e+01 6.36246296e+00 | -9.49877199e+00 1.09355361e+01 6.36246296e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FTT (Configuration in file "config-Co-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)) = 69.37305152311575 2^p V(r_1,...,r_N) = 69.37305152311575 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 -2.62318756e+01 -1.90582312e+01 3.70946521e+01 | -2.62318756e+01 -1.90582312e+01 3.70946521e+01 1 2.31330501e+01 -2.06918767e+01 7.84784423e+00 | 2.31330501e+01 -2.06918767e+01 7.84784423e+00 2 2.50962979e+01 1.52028650e+01 -9.36765405e+00 | 2.50962979e+01 1.52028650e+01 -9.36765405e+00 3 -2.19974725e+01 2.45472429e+01 -3.55748423e+01 | -2.19974725e+01 2.45472429e+01 -3.55748423e+01 4 -2.62318756e+01 -1.90582312e+01 3.70946521e+01 | -2.62318756e+01 -1.90582312e+01 3.70946521e+01 5 2.31330501e+01 -2.06918767e+01 7.84784423e+00 | 2.31330501e+01 -2.06918767e+01 7.84784423e+00 6 2.50962979e+01 1.52028650e+01 -9.36765405e+00 | 2.50962979e+01 1.52028650e+01 -9.36765405e+00 7 -2.19974725e+01 2.45472429e+01 -3.55748423e+01 | -2.19974725e+01 2.45472429e+01 -3.55748423e+01 8 -2.62318756e+01 -1.90582312e+01 3.70946521e+01 | -2.62318756e+01 -1.90582312e+01 3.70946521e+01 9 2.31330501e+01 -2.06918767e+01 7.84784423e+00 | 2.31330501e+01 -2.06918767e+01 7.84784423e+00 10 2.50962979e+01 1.52028650e+01 -9.36765405e+00 | 2.50962979e+01 1.52028650e+01 -9.36765405e+00 11 -2.19974725e+01 2.45472429e+01 -3.55748423e+01 | -2.19974725e+01 2.45472429e+01 -3.55748423e+01 12 -2.62318756e+01 -1.90582312e+01 3.70946521e+01 | -2.62318756e+01 -1.90582312e+01 3.70946521e+01 13 2.31330501e+01 -2.06918767e+01 7.84784423e+00 | 2.31330501e+01 -2.06918767e+01 7.84784423e+00 14 2.50962979e+01 1.52028650e+01 -9.36765405e+00 | 2.50962979e+01 1.52028650e+01 -9.36765405e+00 15 -2.19974725e+01 2.45472429e+01 -3.55748423e+01 | -2.19974725e+01 2.45472429e+01 -3.55748423e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FTF (Configuration in file "config-Co-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)) = 51.43230111994116 2^p V(r_1,...,r_N) = 51.43230111994116 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 -2.80510497e+01 -2.47482566e+01 -3.57065243e+01 | -2.80510497e+01 -2.47482566e+01 -3.57065243e+01 1 2.87506555e+01 1.78312165e+01 -3.06384908e+01 | 2.87506555e+01 1.78312165e+01 -3.06384908e+01 2 2.75229020e+01 -1.89297858e+01 3.27167097e+01 | 2.75229020e+01 -1.89297858e+01 3.27167097e+01 3 -2.82225078e+01 2.58468259e+01 3.36283053e+01 | -2.82225078e+01 2.58468259e+01 3.36283053e+01 4 -2.80510497e+01 -2.47482566e+01 -3.57065243e+01 | -2.80510497e+01 -2.47482566e+01 -3.57065243e+01 5 2.87506555e+01 1.78312165e+01 -3.06384908e+01 | 2.87506555e+01 1.78312165e+01 -3.06384908e+01 6 2.75229020e+01 -1.89297858e+01 3.27167097e+01 | 2.75229020e+01 -1.89297858e+01 3.27167097e+01 7 -2.82225078e+01 2.58468259e+01 3.36283053e+01 | -2.82225078e+01 2.58468259e+01 3.36283053e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FFT (Configuration in file "config-Co-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)) = 71.1928340966032 2^p V(r_1,...,r_N) = 71.19283409660316 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 -2.88129800e+01 -3.39889966e+01 1.47997580e+01 | -2.88129800e+01 -3.39889966e+01 1.47997580e+01 1 2.75734807e+01 3.02843445e+01 9.47825394e+00 | 2.75734807e+01 3.02843445e+01 9.47825394e+00 2 5.91860520e+01 -5.24134262e+01 -1.05814868e+01 | 5.91860520e+01 -5.24134262e+01 -1.05814868e+01 3 -5.79465527e+01 5.61180783e+01 -1.36965252e+01 | -5.79465527e+01 5.61180783e+01 -1.36965252e+01 4 -2.88129800e+01 -3.39889966e+01 1.47997580e+01 | -2.88129800e+01 -3.39889966e+01 1.47997580e+01 5 2.75734807e+01 3.02843445e+01 9.47825394e+00 | 2.75734807e+01 3.02843445e+01 9.47825394e+00 6 5.91860520e+01 -5.24134262e+01 -1.05814868e+01 | 5.91860520e+01 -5.24134262e+01 -1.05814868e+01 7 -5.79465527e+01 5.61180783e+01 -1.36965252e+01 | -5.79465527e+01 5.61180783e+01 -1.36965252e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTT (Configuration in file "config-Ni-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)) = -1.6976715148822734 2^p V(r_1,...,r_N) = -1.6976715148813284 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.71899484e-01 -2.64251851e+01 3.10529708e+01 | -5.71899484e-01 -2.64251851e+01 3.10529708e+01 1 1.49408855e+01 8.03060407e+00 -1.36963240e+01 | 1.49408855e+01 8.03060407e+00 -1.36963240e+01 2 -3.30072993e+00 -7.02395519e+00 -3.25566668e+00 | -3.30072993e+00 -7.02395519e+00 -3.25566668e+00 3 -1.10682561e+01 2.54185362e+01 -1.41009801e+01 | -1.10682561e+01 2.54185362e+01 -1.41009801e+01 4 -5.71899484e-01 -2.64251851e+01 3.10529708e+01 | -5.71899484e-01 -2.64251851e+01 3.10529708e+01 5 1.49408855e+01 8.03060407e+00 -1.36963240e+01 | 1.49408855e+01 8.03060407e+00 -1.36963240e+01 6 -3.30072993e+00 -7.02395519e+00 -3.25566668e+00 | -3.30072993e+00 -7.02395519e+00 -3.25566668e+00 7 -1.10682561e+01 2.54185362e+01 -1.41009801e+01 | -1.10682561e+01 2.54185362e+01 -1.41009801e+01 8 -5.71899484e-01 -2.64251851e+01 3.10529708e+01 | -5.71899484e-01 -2.64251851e+01 3.10529708e+01 9 1.49408855e+01 8.03060407e+00 -1.36963240e+01 | 1.49408855e+01 8.03060407e+00 -1.36963240e+01 10 -3.30072993e+00 -7.02395519e+00 -3.25566668e+00 | -3.30072993e+00 -7.02395519e+00 -3.25566668e+00 11 -1.10682561e+01 2.54185362e+01 -1.41009801e+01 | -1.10682561e+01 2.54185362e+01 -1.41009801e+01 12 -5.71899484e-01 -2.64251851e+01 3.10529708e+01 | -5.71899484e-01 -2.64251851e+01 3.10529708e+01 13 1.49408855e+01 8.03060407e+00 -1.36963240e+01 | 1.49408855e+01 8.03060407e+00 -1.36963240e+01 14 -3.30072993e+00 -7.02395519e+00 -3.25566668e+00 | -3.30072993e+00 -7.02395519e+00 -3.25566668e+00 15 -1.10682561e+01 2.54185362e+01 -1.41009801e+01 | -1.10682561e+01 2.54185362e+01 -1.41009801e+01 16 -5.71899484e-01 -2.64251851e+01 3.10529708e+01 | -5.71899484e-01 -2.64251851e+01 3.10529708e+01 17 1.49408855e+01 8.03060407e+00 -1.36963240e+01 | 1.49408855e+01 8.03060407e+00 -1.36963240e+01 18 -3.30072993e+00 -7.02395519e+00 -3.25566668e+00 | -3.30072993e+00 -7.02395519e+00 -3.25566668e+00 19 -1.10682561e+01 2.54185362e+01 -1.41009801e+01 | -1.10682561e+01 2.54185362e+01 -1.41009801e+01 20 -5.71899484e-01 -2.64251851e+01 3.10529708e+01 | -5.71899484e-01 -2.64251851e+01 3.10529708e+01 21 1.49408855e+01 8.03060407e+00 -1.36963240e+01 | 1.49408855e+01 8.03060407e+00 -1.36963240e+01 22 -3.30072993e+00 -7.02395519e+00 -3.25566668e+00 | -3.30072993e+00 -7.02395519e+00 -3.25566668e+00 23 -1.10682561e+01 2.54185362e+01 -1.41009801e+01 | -1.10682561e+01 2.54185362e+01 -1.41009801e+01 24 -5.71899484e-01 -2.64251851e+01 3.10529708e+01 | -5.71899484e-01 -2.64251851e+01 3.10529708e+01 25 1.49408855e+01 8.03060407e+00 -1.36963240e+01 | 1.49408855e+01 8.03060407e+00 -1.36963240e+01 26 -3.30072993e+00 -7.02395519e+00 -3.25566668e+00 | -3.30072993e+00 -7.02395519e+00 -3.25566668e+00 27 -1.10682561e+01 2.54185362e+01 -1.41009801e+01 | -1.10682561e+01 2.54185362e+01 -1.41009801e+01 28 -5.71899484e-01 -2.64251851e+01 3.10529708e+01 | -5.71899484e-01 -2.64251851e+01 3.10529708e+01 29 1.49408855e+01 8.03060407e+00 -1.36963240e+01 | 1.49408855e+01 8.03060407e+00 -1.36963240e+01 30 -3.30072993e+00 -7.02395519e+00 -3.25566668e+00 | -3.30072993e+00 -7.02395519e+00 -3.25566668e+00 31 -1.10682561e+01 2.54185362e+01 -1.41009801e+01 | -1.10682561e+01 2.54185362e+01 -1.41009801e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTF (Configuration in file "config-Ni-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)) = 24.934840877115914 2^p V(r_1,...,r_N) = 24.93484087711598 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 -2.32965554e+01 4.52027533e+01 -5.09854355e+01 | -2.32965554e+01 4.52027533e+01 -5.09854355e+01 1 1.98709934e+01 -2.31528496e+01 -1.00172460e+01 | 1.98709934e+01 -2.31528496e+01 -1.00172460e+01 2 1.84836285e+01 8.49168704e+00 2.70164518e+01 | 1.84836285e+01 8.49168704e+00 2.70164518e+01 3 -1.50580664e+01 -3.05415908e+01 3.39862297e+01 | -1.50580664e+01 -3.05415908e+01 3.39862297e+01 4 -2.32965554e+01 4.52027533e+01 -5.09854355e+01 | -2.32965554e+01 4.52027533e+01 -5.09854355e+01 5 1.98709934e+01 -2.31528496e+01 -1.00172460e+01 | 1.98709934e+01 -2.31528496e+01 -1.00172460e+01 6 1.84836285e+01 8.49168704e+00 2.70164518e+01 | 1.84836285e+01 8.49168704e+00 2.70164518e+01 7 -1.50580664e+01 -3.05415908e+01 3.39862297e+01 | -1.50580664e+01 -3.05415908e+01 3.39862297e+01 8 -2.32965554e+01 4.52027533e+01 -5.09854355e+01 | -2.32965554e+01 4.52027533e+01 -5.09854355e+01 9 1.98709934e+01 -2.31528496e+01 -1.00172460e+01 | 1.98709934e+01 -2.31528496e+01 -1.00172460e+01 10 1.84836285e+01 8.49168704e+00 2.70164518e+01 | 1.84836285e+01 8.49168704e+00 2.70164518e+01 11 -1.50580664e+01 -3.05415908e+01 3.39862297e+01 | -1.50580664e+01 -3.05415908e+01 3.39862297e+01 12 -2.32965554e+01 4.52027533e+01 -5.09854355e+01 | -2.32965554e+01 4.52027533e+01 -5.09854355e+01 13 1.98709934e+01 -2.31528496e+01 -1.00172460e+01 | 1.98709934e+01 -2.31528496e+01 -1.00172460e+01 14 1.84836285e+01 8.49168704e+00 2.70164518e+01 | 1.84836285e+01 8.49168704e+00 2.70164518e+01 15 -1.50580664e+01 -3.05415908e+01 3.39862297e+01 | -1.50580664e+01 -3.05415908e+01 3.39862297e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFT (Configuration in file "config-Ni-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)) = 69.2690256372509 2^p V(r_1,...,r_N) = 69.26902563725085 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 1.73297935e+01 -5.35457541e+01 -6.18872763e+01 | 1.73297935e+01 -5.35457541e+01 -6.18872763e+01 1 -3.01605974e+00 8.58568817e+00 -1.44469486e+00 | -3.01605974e+00 8.58568817e+00 -1.44469486e+00 2 -5.61354288e+01 -4.64786064e+01 1.85042120e+01 | -5.61354288e+01 -4.64786064e+01 1.85042120e+01 3 4.18216950e+01 9.14386723e+01 4.48277592e+01 | 4.18216950e+01 9.14386723e+01 4.48277592e+01 4 1.73297935e+01 -5.35457541e+01 -6.18872763e+01 | 1.73297935e+01 -5.35457541e+01 -6.18872763e+01 5 -3.01605974e+00 8.58568817e+00 -1.44469486e+00 | -3.01605974e+00 8.58568817e+00 -1.44469486e+00 6 -5.61354288e+01 -4.64786064e+01 1.85042120e+01 | -5.61354288e+01 -4.64786064e+01 1.85042120e+01 7 4.18216950e+01 9.14386723e+01 4.48277592e+01 | 4.18216950e+01 9.14386723e+01 4.48277592e+01 8 1.73297935e+01 -5.35457541e+01 -6.18872763e+01 | 1.73297935e+01 -5.35457541e+01 -6.18872763e+01 9 -3.01605974e+00 8.58568817e+00 -1.44469486e+00 | -3.01605974e+00 8.58568817e+00 -1.44469486e+00 10 -5.61354288e+01 -4.64786064e+01 1.85042120e+01 | -5.61354288e+01 -4.64786064e+01 1.85042120e+01 11 4.18216950e+01 9.14386723e+01 4.48277592e+01 | 4.18216950e+01 9.14386723e+01 4.48277592e+01 12 1.73297935e+01 -5.35457541e+01 -6.18872763e+01 | 1.73297935e+01 -5.35457541e+01 -6.18872763e+01 13 -3.01605974e+00 8.58568817e+00 -1.44469486e+00 | -3.01605974e+00 8.58568817e+00 -1.44469486e+00 14 -5.61354288e+01 -4.64786064e+01 1.85042120e+01 | -5.61354288e+01 -4.64786064e+01 1.85042120e+01 15 4.18216950e+01 9.14386723e+01 4.48277592e+01 | 4.18216950e+01 9.14386723e+01 4.48277592e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFF (Configuration in file "config-Ni-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -10.771770593662676 2^p V(r_1,...,r_N) = -10.7717705936627 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 6.97755426e+00 -1.27657736e+01 -5.16087543e+00 | 6.97755426e+00 -1.27657736e+01 -5.16087543e+00 1 -1.17445984e+01 1.04939062e+01 -9.71201770e+00 | -1.17445984e+01 1.04939062e+01 -9.71201770e+00 2 1.01489776e+00 -3.55042332e+00 4.31877368e+00 | 1.01489776e+00 -3.55042332e+00 4.31877368e+00 3 3.75214634e+00 5.82229078e+00 1.05541194e+01 | 3.75214634e+00 5.82229078e+00 1.05541194e+01 4 6.97755426e+00 -1.27657736e+01 -5.16087543e+00 | 6.97755426e+00 -1.27657736e+01 -5.16087543e+00 5 -1.17445984e+01 1.04939062e+01 -9.71201770e+00 | -1.17445984e+01 1.04939062e+01 -9.71201770e+00 6 1.01489776e+00 -3.55042332e+00 4.31877368e+00 | 1.01489776e+00 -3.55042332e+00 4.31877368e+00 7 3.75214634e+00 5.82229078e+00 1.05541194e+01 | 3.75214634e+00 5.82229078e+00 1.05541194e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTT (Configuration in file "config-Ni-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)) = 2.8705361701629215 2^p V(r_1,...,r_N) = 2.870536170162861 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 -2.50210936e+01 -6.96166967e-01 -2.25038043e+01 | -2.50210936e+01 -6.96166967e-01 -2.25038043e+01 1 1.12806635e+01 -1.43277687e+01 -1.44592754e+01 | 1.12806635e+01 -1.43277687e+01 -1.44592754e+01 2 2.35921573e+01 9.81345949e+00 3.13783401e+01 | 2.35921573e+01 9.81345949e+00 3.13783401e+01 3 -9.85172715e+00 5.21047622e+00 5.58473970e+00 | -9.85172715e+00 5.21047622e+00 5.58473970e+00 4 -2.50210936e+01 -6.96166967e-01 -2.25038043e+01 | -2.50210936e+01 -6.96166967e-01 -2.25038043e+01 5 1.12806635e+01 -1.43277687e+01 -1.44592754e+01 | 1.12806635e+01 -1.43277687e+01 -1.44592754e+01 6 2.35921573e+01 9.81345949e+00 3.13783401e+01 | 2.35921573e+01 9.81345949e+00 3.13783401e+01 7 -9.85172715e+00 5.21047622e+00 5.58473970e+00 | -9.85172715e+00 5.21047622e+00 5.58473970e+00 8 -2.50210936e+01 -6.96166967e-01 -2.25038043e+01 | -2.50210936e+01 -6.96166967e-01 -2.25038043e+01 9 1.12806635e+01 -1.43277687e+01 -1.44592754e+01 | 1.12806635e+01 -1.43277687e+01 -1.44592754e+01 10 2.35921573e+01 9.81345949e+00 3.13783401e+01 | 2.35921573e+01 9.81345949e+00 3.13783401e+01 11 -9.85172715e+00 5.21047622e+00 5.58473970e+00 | -9.85172715e+00 5.21047622e+00 5.58473970e+00 12 -2.50210936e+01 -6.96166967e-01 -2.25038043e+01 | -2.50210936e+01 -6.96166967e-01 -2.25038043e+01 13 1.12806635e+01 -1.43277687e+01 -1.44592754e+01 | 1.12806635e+01 -1.43277687e+01 -1.44592754e+01 14 2.35921573e+01 9.81345949e+00 3.13783401e+01 | 2.35921573e+01 9.81345949e+00 3.13783401e+01 15 -9.85172715e+00 5.21047622e+00 5.58473970e+00 | -9.85172715e+00 5.21047622e+00 5.58473970e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTF (Configuration in file "config-Ni-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -9.035493301512847 2^p V(r_1,...,r_N) = -9.035493301512847 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 -6.68511576e+00 -1.54332500e+01 -1.52011036e+01 | -6.68511576e+00 -1.54332500e+01 -1.52011036e+01 1 1.26325755e+01 4.36749742e+00 -4.62942895e+00 | 1.26325755e+01 4.36749742e+00 -4.62942895e+00 2 5.11414513e+00 1.32886617e+00 5.87243416e+00 | 5.11414513e+00 1.32886617e+00 5.87243416e+00 3 -1.10616049e+01 9.73688638e+00 1.39580984e+01 | -1.10616049e+01 9.73688638e+00 1.39580984e+01 4 -6.68511576e+00 -1.54332500e+01 -1.52011036e+01 | -6.68511576e+00 -1.54332500e+01 -1.52011036e+01 5 1.26325755e+01 4.36749742e+00 -4.62942895e+00 | 1.26325755e+01 4.36749742e+00 -4.62942895e+00 6 5.11414513e+00 1.32886617e+00 5.87243416e+00 | 5.11414513e+00 1.32886617e+00 5.87243416e+00 7 -1.10616049e+01 9.73688638e+00 1.39580984e+01 | -1.10616049e+01 9.73688638e+00 1.39580984e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FFT (Configuration in file "config-Ni-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)) = -7.780354796770466 2^p V(r_1,...,r_N) = -7.7803547967704745 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 -7.69689032e+00 -1.17663194e+01 -7.35405940e+00 | -7.69689032e+00 -1.17663194e+01 -7.35405940e+00 1 3.78067588e+00 5.38002442e+00 -9.09596354e-01 | 3.78067588e+00 5.38002442e+00 -9.09596354e-01 2 1.92479741e+01 -9.60016241e+00 5.19181268e+00 | 1.92479741e+01 -9.60016241e+00 5.19181268e+00 3 -1.53317597e+01 1.59864574e+01 3.07184308e+00 | -1.53317597e+01 1.59864574e+01 3.07184308e+00 4 -7.69689032e+00 -1.17663194e+01 -7.35405940e+00 | -7.69689032e+00 -1.17663194e+01 -7.35405940e+00 5 3.78067588e+00 5.38002442e+00 -9.09596354e-01 | 3.78067588e+00 5.38002442e+00 -9.09596354e-01 6 1.92479741e+01 -9.60016241e+00 5.19181268e+00 | 1.92479741e+01 -9.60016241e+00 5.19181268e+00 7 -1.53317597e+01 1.59864574e+01 3.07184308e+00 | -1.53317597e+01 1.59864574e+01 3.07184308e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Ni, PBC = TTT (Configuration in file "config-CoNi-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)) = 151.33160768596667 2^p V(r_1,...,r_N) = 151.33160768596682 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 1.53237813e+01 -2.16176040e+01 -3.19538657e+01 | 1.53237813e+01 -2.16176040e+01 -3.19538657e+01 1 -1.98954819e+01 -4.46506170e+01 5.50042549e+01 | -1.98954819e+01 -4.46506170e+01 5.50042549e+01 2 -1.97269300e+01 4.06638467e+01 -3.80126847e+01 | -1.97269300e+01 4.06638467e+01 -3.80126847e+01 3 2.42986306e+01 2.56043743e+01 1.49622956e+01 | 2.42986306e+01 2.56043743e+01 1.49622956e+01 4 1.53237813e+01 -2.16176040e+01 -3.19538657e+01 | 1.53237813e+01 -2.16176040e+01 -3.19538657e+01 5 -1.98954819e+01 -4.46506170e+01 5.50042549e+01 | -1.98954819e+01 -4.46506170e+01 5.50042549e+01 6 -1.97269300e+01 4.06638467e+01 -3.80126847e+01 | -1.97269300e+01 4.06638467e+01 -3.80126847e+01 7 2.42986306e+01 2.56043743e+01 1.49622956e+01 | 2.42986306e+01 2.56043743e+01 1.49622956e+01 8 1.53237813e+01 -2.16176040e+01 -3.19538657e+01 | 1.53237813e+01 -2.16176040e+01 -3.19538657e+01 9 -1.98954819e+01 -4.46506170e+01 5.50042549e+01 | -1.98954819e+01 -4.46506170e+01 5.50042549e+01 10 -1.97269300e+01 4.06638467e+01 -3.80126847e+01 | -1.97269300e+01 4.06638467e+01 -3.80126847e+01 11 2.42986306e+01 2.56043743e+01 1.49622956e+01 | 2.42986306e+01 2.56043743e+01 1.49622956e+01 12 1.53237813e+01 -2.16176040e+01 -3.19538657e+01 | 1.53237813e+01 -2.16176040e+01 -3.19538657e+01 13 -1.98954819e+01 -4.46506170e+01 5.50042549e+01 | -1.98954819e+01 -4.46506170e+01 5.50042549e+01 14 -1.97269300e+01 4.06638467e+01 -3.80126847e+01 | -1.97269300e+01 4.06638467e+01 -3.80126847e+01 15 2.42986306e+01 2.56043743e+01 1.49622956e+01 | 2.42986306e+01 2.56043743e+01 1.49622956e+01 16 1.53237813e+01 -2.16176040e+01 -3.19538657e+01 | 1.53237813e+01 -2.16176040e+01 -3.19538657e+01 17 -1.98954819e+01 -4.46506170e+01 5.50042549e+01 | -1.98954819e+01 -4.46506170e+01 5.50042549e+01 18 -1.97269300e+01 4.06638467e+01 -3.80126847e+01 | -1.97269300e+01 4.06638467e+01 -3.80126847e+01 19 2.42986306e+01 2.56043743e+01 1.49622956e+01 | 2.42986306e+01 2.56043743e+01 1.49622956e+01 20 1.53237813e+01 -2.16176040e+01 -3.19538657e+01 | 1.53237813e+01 -2.16176040e+01 -3.19538657e+01 21 -1.98954819e+01 -4.46506170e+01 5.50042549e+01 | -1.98954819e+01 -4.46506170e+01 5.50042549e+01 22 -1.97269300e+01 4.06638467e+01 -3.80126847e+01 | -1.97269300e+01 4.06638467e+01 -3.80126847e+01 23 2.42986306e+01 2.56043743e+01 1.49622956e+01 | 2.42986306e+01 2.56043743e+01 1.49622956e+01 24 1.53237813e+01 -2.16176040e+01 -3.19538657e+01 | 1.53237813e+01 -2.16176040e+01 -3.19538657e+01 25 -1.98954819e+01 -4.46506170e+01 5.50042549e+01 | -1.98954819e+01 -4.46506170e+01 5.50042549e+01 26 -1.97269300e+01 4.06638467e+01 -3.80126847e+01 | -1.97269300e+01 4.06638467e+01 -3.80126847e+01 27 2.42986306e+01 2.56043743e+01 1.49622956e+01 | 2.42986306e+01 2.56043743e+01 1.49622956e+01 28 1.53237813e+01 -2.16176040e+01 -3.19538657e+01 | 1.53237813e+01 -2.16176040e+01 -3.19538657e+01 29 -1.98954819e+01 -4.46506170e+01 5.50042549e+01 | -1.98954819e+01 -4.46506170e+01 5.50042549e+01 30 -1.97269300e+01 4.06638467e+01 -3.80126847e+01 | -1.97269300e+01 4.06638467e+01 -3.80126847e+01 31 2.42986306e+01 2.56043743e+01 1.49622956e+01 | 2.42986306e+01 2.56043743e+01 1.49622956e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Ni, PBC = TTF (Configuration in file "config-CoNi-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)) = 7.446466374210425 2^p V(r_1,...,r_N) = 7.446466374210376 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 -1.36565662e+01 7.04346916e+00 -1.65961076e+01 | -1.36565662e+01 7.04346916e+00 -1.65961076e+01 1 9.16408508e+00 -1.40304887e+01 -2.34079078e+01 | 9.16408508e+00 -1.40304887e+01 -2.34079078e+01 2 2.02047318e+01 1.48503288e+01 2.42843111e+01 | 2.02047318e+01 1.48503288e+01 2.42843111e+01 3 -1.57122507e+01 -7.86330922e+00 1.57197043e+01 | -1.57122507e+01 -7.86330922e+00 1.57197043e+01 4 -1.36565662e+01 7.04346916e+00 -1.65961076e+01 | -1.36565662e+01 7.04346916e+00 -1.65961076e+01 5 9.16408508e+00 -1.40304887e+01 -2.34079078e+01 | 9.16408508e+00 -1.40304887e+01 -2.34079078e+01 6 2.02047318e+01 1.48503288e+01 2.42843111e+01 | 2.02047318e+01 1.48503288e+01 2.42843111e+01 7 -1.57122507e+01 -7.86330922e+00 1.57197043e+01 | -1.57122507e+01 -7.86330922e+00 1.57197043e+01 8 -1.36565662e+01 7.04346916e+00 -1.65961076e+01 | -1.36565662e+01 7.04346916e+00 -1.65961076e+01 9 9.16408508e+00 -1.40304887e+01 -2.34079078e+01 | 9.16408508e+00 -1.40304887e+01 -2.34079078e+01 10 2.02047318e+01 1.48503288e+01 2.42843111e+01 | 2.02047318e+01 1.48503288e+01 2.42843111e+01 11 -1.57122507e+01 -7.86330922e+00 1.57197043e+01 | -1.57122507e+01 -7.86330922e+00 1.57197043e+01 12 -1.36565662e+01 7.04346916e+00 -1.65961076e+01 | -1.36565662e+01 7.04346916e+00 -1.65961076e+01 13 9.16408508e+00 -1.40304887e+01 -2.34079078e+01 | 9.16408508e+00 -1.40304887e+01 -2.34079078e+01 14 2.02047318e+01 1.48503288e+01 2.42843111e+01 | 2.02047318e+01 1.48503288e+01 2.42843111e+01 15 -1.57122507e+01 -7.86330922e+00 1.57197043e+01 | -1.57122507e+01 -7.86330922e+00 1.57197043e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Ni, PBC = TFT (Configuration in file "config-CoNi-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)) = -3.9678247394375328 2^p V(r_1,...,r_N) = -3.9678247394375337 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 -7.51587766e+00 -1.71753353e+01 -1.04775633e+01 | -7.51587766e+00 -1.71753353e+01 -1.04775633e+01 1 -8.75224961e+00 1.10750902e+01 -2.57596252e+00 | -8.75224961e+00 1.10750902e+01 -2.57596252e+00 2 9.11394942e-01 -1.30091752e+01 5.66293968e+00 | 9.11394942e-01 -1.30091752e+01 5.66293968e+00 3 1.53567323e+01 1.91094203e+01 7.39058618e+00 | 1.53567323e+01 1.91094203e+01 7.39058618e+00 4 -7.51587766e+00 -1.71753353e+01 -1.04775633e+01 | -7.51587766e+00 -1.71753353e+01 -1.04775633e+01 5 -8.75224961e+00 1.10750902e+01 -2.57596252e+00 | -8.75224961e+00 1.10750902e+01 -2.57596252e+00 6 9.11394942e-01 -1.30091752e+01 5.66293968e+00 | 9.11394942e-01 -1.30091752e+01 5.66293968e+00 7 1.53567323e+01 1.91094203e+01 7.39058618e+00 | 1.53567323e+01 1.91094203e+01 7.39058618e+00 8 -7.51587766e+00 -1.71753353e+01 -1.04775633e+01 | -7.51587766e+00 -1.71753353e+01 -1.04775633e+01 9 -8.75224961e+00 1.10750902e+01 -2.57596252e+00 | -8.75224961e+00 1.10750902e+01 -2.57596252e+00 10 9.11394942e-01 -1.30091752e+01 5.66293968e+00 | 9.11394942e-01 -1.30091752e+01 5.66293968e+00 11 1.53567323e+01 1.91094203e+01 7.39058618e+00 | 1.53567323e+01 1.91094203e+01 7.39058618e+00 12 -7.51587766e+00 -1.71753353e+01 -1.04775633e+01 | -7.51587766e+00 -1.71753353e+01 -1.04775633e+01 13 -8.75224961e+00 1.10750902e+01 -2.57596252e+00 | -8.75224961e+00 1.10750902e+01 -2.57596252e+00 14 9.11394942e-01 -1.30091752e+01 5.66293968e+00 | 9.11394942e-01 -1.30091752e+01 5.66293968e+00 15 1.53567323e+01 1.91094203e+01 7.39058618e+00 | 1.53567323e+01 1.91094203e+01 7.39058618e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Ni, PBC = TFF (Configuration in file "config-CoNi-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)) = 30.739846896228634 2^p V(r_1,...,r_N) = 30.73984689622865 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 -1.94573963e+01 -2.16149420e+01 -2.41332533e+01 | -1.94573963e+01 -2.16149420e+01 -2.41332533e+01 1 9.82098177e+00 2.37782077e+01 -2.21671897e+01 | 9.82098177e+00 2.37782077e+01 -2.21671897e+01 2 2.23050102e+01 -3.26288960e+01 2.58381614e+01 | 2.23050102e+01 -3.26288960e+01 2.58381614e+01 3 -1.26685956e+01 3.04656304e+01 2.04622816e+01 | -1.26685956e+01 3.04656304e+01 2.04622816e+01 4 -1.94573963e+01 -2.16149420e+01 -2.41332533e+01 | -1.94573963e+01 -2.16149420e+01 -2.41332533e+01 5 9.82098177e+00 2.37782077e+01 -2.21671897e+01 | 9.82098177e+00 2.37782077e+01 -2.21671897e+01 6 2.23050102e+01 -3.26288960e+01 2.58381614e+01 | 2.23050102e+01 -3.26288960e+01 2.58381614e+01 7 -1.26685956e+01 3.04656304e+01 2.04622816e+01 | -1.26685956e+01 3.04656304e+01 2.04622816e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Ni, PBC = FTT (Configuration in file "config-CoNi-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)) = 17.010782285386036 2^p V(r_1,...,r_N) = 17.010782285386078 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 -2.21044214e+01 -1.65223623e+01 5.60004688e+00 | -2.21044214e+01 -1.65223623e+01 5.60004688e+00 1 1.94903194e+01 6.13803008e+00 7.26349155e+00 | 1.94903194e+01 6.13803008e+00 7.26349155e+00 2 2.58855520e+01 -2.70827523e+00 -3.49753506e+00 | 2.58855520e+01 -2.70827523e+00 -3.49753506e+00 3 -2.32714500e+01 1.30926074e+01 -9.36600337e+00 | -2.32714500e+01 1.30926074e+01 -9.36600337e+00 4 -2.21044214e+01 -1.65223623e+01 5.60004688e+00 | -2.21044214e+01 -1.65223623e+01 5.60004688e+00 5 1.94903194e+01 6.13803008e+00 7.26349155e+00 | 1.94903194e+01 6.13803008e+00 7.26349155e+00 6 2.58855520e+01 -2.70827523e+00 -3.49753506e+00 | 2.58855520e+01 -2.70827523e+00 -3.49753506e+00 7 -2.32714500e+01 1.30926074e+01 -9.36600337e+00 | -2.32714500e+01 1.30926074e+01 -9.36600337e+00 8 -2.21044214e+01 -1.65223623e+01 5.60004688e+00 | -2.21044214e+01 -1.65223623e+01 5.60004688e+00 9 1.94903194e+01 6.13803008e+00 7.26349155e+00 | 1.94903194e+01 6.13803008e+00 7.26349155e+00 10 2.58855520e+01 -2.70827523e+00 -3.49753506e+00 | 2.58855520e+01 -2.70827523e+00 -3.49753506e+00 11 -2.32714500e+01 1.30926074e+01 -9.36600337e+00 | -2.32714500e+01 1.30926074e+01 -9.36600337e+00 12 -2.21044214e+01 -1.65223623e+01 5.60004688e+00 | -2.21044214e+01 -1.65223623e+01 5.60004688e+00 13 1.94903194e+01 6.13803008e+00 7.26349155e+00 | 1.94903194e+01 6.13803008e+00 7.26349155e+00 14 2.58855520e+01 -2.70827523e+00 -3.49753506e+00 | 2.58855520e+01 -2.70827523e+00 -3.49753506e+00 15 -2.32714500e+01 1.30926074e+01 -9.36600337e+00 | -2.32714500e+01 1.30926074e+01 -9.36600337e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Ni, PBC = FTF (Configuration in file "config-CoNi-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)) = -7.938332312909953 2^p V(r_1,...,r_N) = -7.938332312909932 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 -6.96302818e+00 1.31173083e+01 -1.38648483e+01 | -6.96302818e+00 1.31173083e+01 -1.38648483e+01 1 8.94712202e+00 -4.19639618e+00 -3.14737111e+00 | 8.94712202e+00 -4.19639618e+00 -3.14737111e+00 2 5.54239106e+00 -2.84542170e+00 3.10817074e+00 | 5.54239106e+00 -2.84542170e+00 3.10817074e+00 3 -7.52648489e+00 -6.07549037e+00 1.39040487e+01 | -7.52648489e+00 -6.07549037e+00 1.39040487e+01 4 -6.96302818e+00 1.31173083e+01 -1.38648483e+01 | -6.96302818e+00 1.31173083e+01 -1.38648483e+01 5 8.94712202e+00 -4.19639618e+00 -3.14737111e+00 | 8.94712202e+00 -4.19639618e+00 -3.14737111e+00 6 5.54239106e+00 -2.84542170e+00 3.10817074e+00 | 5.54239106e+00 -2.84542170e+00 3.10817074e+00 7 -7.52648489e+00 -6.07549037e+00 1.39040487e+01 | -7.52648489e+00 -6.07549037e+00 1.39040487e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Ni, PBC = FFT (Configuration in file "config-CoNi-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)) = 15.976864608847878 2^p V(r_1,...,r_N) = 15.9768646088479 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.74882249e+00 -1.88259752e+01 -1.11959533e+01 | -5.74882249e+00 -1.88259752e+01 -1.11959533e+01 1 1.76861258e+01 2.36657646e+01 1.55856274e+01 | 1.76861258e+01 2.36657646e+01 1.55856274e+01 2 1.43183486e+01 -2.40735474e+01 -8.56680467e+00 | 1.43183486e+01 -2.40735474e+01 -8.56680467e+00 3 -2.62556519e+01 1.92337581e+01 4.17713066e+00 | -2.62556519e+01 1.92337581e+01 4.17713066e+00 4 -5.74882249e+00 -1.88259752e+01 -1.11959533e+01 | -5.74882249e+00 -1.88259752e+01 -1.11959533e+01 5 1.76861258e+01 2.36657646e+01 1.55856274e+01 | 1.76861258e+01 2.36657646e+01 1.55856274e+01 6 1.43183486e+01 -2.40735474e+01 -8.56680467e+00 | 1.43183486e+01 -2.40735474e+01 -8.56680467e+00 7 -2.62556519e+01 1.92337581e+01 4.17713066e+00 | -2.62556519e+01 1.92337581e+01 4.17713066e+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.