!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : EAM_Angelo_Moody_Baskes_modified_by_Tehranchi_Curtin_Song_Ni_H__MO_535504325462_002 Supported species : H Ni random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTT (Configuration in file "config-H-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)) = -63.6440066325 2^p V(r_1,...,r_N) = -63.6440066325 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 -2.07156524e-01 -5.86364475e-01 -1.25638185e+00 | -2.07156524e-01 -5.86364475e-01 -1.25638185e+00 1 -1.89671943e-01 -1.29971989e-01 1.82643869e-01 | -1.89671943e-01 -1.29971989e-01 1.82643869e-01 2 7.95842007e-01 -4.31828261e-01 5.20662645e-01 | 7.95842007e-01 -4.31828261e-01 5.20662645e-01 3 -3.99013540e-01 1.14816472e+00 5.53075340e-01 | -3.99013540e-01 1.14816472e+00 5.53075340e-01 4 -2.07156524e-01 -5.86364475e-01 -1.25638185e+00 | -2.07156524e-01 -5.86364475e-01 -1.25638185e+00 5 -1.89671943e-01 -1.29971989e-01 1.82643869e-01 | -1.89671943e-01 -1.29971989e-01 1.82643869e-01 6 7.95842007e-01 -4.31828261e-01 5.20662645e-01 | 7.95842007e-01 -4.31828261e-01 5.20662645e-01 7 -3.99013540e-01 1.14816472e+00 5.53075340e-01 | -3.99013540e-01 1.14816472e+00 5.53075340e-01 8 -2.07156524e-01 -5.86364475e-01 -1.25638185e+00 | -2.07156524e-01 -5.86364475e-01 -1.25638185e+00 9 -1.89671943e-01 -1.29971989e-01 1.82643869e-01 | -1.89671943e-01 -1.29971989e-01 1.82643869e-01 10 7.95842007e-01 -4.31828261e-01 5.20662645e-01 | 7.95842007e-01 -4.31828261e-01 5.20662645e-01 11 -3.99013540e-01 1.14816472e+00 5.53075340e-01 | -3.99013540e-01 1.14816472e+00 5.53075340e-01 12 -2.07156524e-01 -5.86364475e-01 -1.25638185e+00 | -2.07156524e-01 -5.86364475e-01 -1.25638185e+00 13 -1.89671943e-01 -1.29971989e-01 1.82643869e-01 | -1.89671943e-01 -1.29971989e-01 1.82643869e-01 14 7.95842007e-01 -4.31828261e-01 5.20662645e-01 | 7.95842007e-01 -4.31828261e-01 5.20662645e-01 15 -3.99013540e-01 1.14816472e+00 5.53075340e-01 | -3.99013540e-01 1.14816472e+00 5.53075340e-01 16 -2.07156524e-01 -5.86364475e-01 -1.25638185e+00 | -2.07156524e-01 -5.86364475e-01 -1.25638185e+00 17 -1.89671943e-01 -1.29971989e-01 1.82643869e-01 | -1.89671943e-01 -1.29971989e-01 1.82643869e-01 18 7.95842007e-01 -4.31828261e-01 5.20662645e-01 | 7.95842007e-01 -4.31828261e-01 5.20662645e-01 19 -3.99013540e-01 1.14816472e+00 5.53075340e-01 | -3.99013540e-01 1.14816472e+00 5.53075340e-01 20 -2.07156524e-01 -5.86364475e-01 -1.25638185e+00 | -2.07156524e-01 -5.86364475e-01 -1.25638185e+00 21 -1.89671943e-01 -1.29971989e-01 1.82643869e-01 | -1.89671943e-01 -1.29971989e-01 1.82643869e-01 22 7.95842007e-01 -4.31828261e-01 5.20662645e-01 | 7.95842007e-01 -4.31828261e-01 5.20662645e-01 23 -3.99013540e-01 1.14816472e+00 5.53075340e-01 | -3.99013540e-01 1.14816472e+00 5.53075340e-01 24 -2.07156524e-01 -5.86364475e-01 -1.25638185e+00 | -2.07156524e-01 -5.86364475e-01 -1.25638185e+00 25 -1.89671943e-01 -1.29971989e-01 1.82643869e-01 | -1.89671943e-01 -1.29971989e-01 1.82643869e-01 26 7.95842007e-01 -4.31828261e-01 5.20662645e-01 | 7.95842007e-01 -4.31828261e-01 5.20662645e-01 27 -3.99013540e-01 1.14816472e+00 5.53075340e-01 | -3.99013540e-01 1.14816472e+00 5.53075340e-01 28 -2.07156524e-01 -5.86364475e-01 -1.25638185e+00 | -2.07156524e-01 -5.86364475e-01 -1.25638185e+00 29 -1.89671943e-01 -1.29971989e-01 1.82643869e-01 | -1.89671943e-01 -1.29971989e-01 1.82643869e-01 30 7.95842007e-01 -4.31828261e-01 5.20662645e-01 | 7.95842007e-01 -4.31828261e-01 5.20662645e-01 31 -3.99013540e-01 1.14816472e+00 5.53075340e-01 | -3.99013540e-01 1.14816472e+00 5.53075340e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTF (Configuration in file "config-H-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)) = -11.3028856812 2^p V(r_1,...,r_N) = -11.3028856812 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 9.67891544e-01 1.70058318e+00 9.62793390e-01 | 9.67891544e-01 1.70058318e+00 9.62793390e-01 1 -1.51989227e+00 -1.74140877e+00 1.50927275e+00 | -1.51989227e+00 -1.74140877e+00 1.50927275e+00 2 -4.09015530e-01 4.35752233e-01 -1.16133234e+00 | -4.09015530e-01 4.35752233e-01 -1.16133234e+00 3 9.61016259e-01 -3.94926645e-01 -1.31073379e+00 | 9.61016259e-01 -3.94926645e-01 -1.31073379e+00 4 9.67891544e-01 1.70058318e+00 9.62793390e-01 | 9.67891544e-01 1.70058318e+00 9.62793390e-01 5 -1.51989227e+00 -1.74140877e+00 1.50927275e+00 | -1.51989227e+00 -1.74140877e+00 1.50927275e+00 6 -4.09015530e-01 4.35752233e-01 -1.16133234e+00 | -4.09015530e-01 4.35752233e-01 -1.16133234e+00 7 9.61016259e-01 -3.94926645e-01 -1.31073379e+00 | 9.61016259e-01 -3.94926645e-01 -1.31073379e+00 8 9.67891544e-01 1.70058318e+00 9.62793390e-01 | 9.67891544e-01 1.70058318e+00 9.62793390e-01 9 -1.51989227e+00 -1.74140877e+00 1.50927275e+00 | -1.51989227e+00 -1.74140877e+00 1.50927275e+00 10 -4.09015530e-01 4.35752233e-01 -1.16133234e+00 | -4.09015530e-01 4.35752233e-01 -1.16133234e+00 11 9.61016259e-01 -3.94926645e-01 -1.31073379e+00 | 9.61016259e-01 -3.94926645e-01 -1.31073379e+00 12 9.67891544e-01 1.70058318e+00 9.62793390e-01 | 9.67891544e-01 1.70058318e+00 9.62793390e-01 13 -1.51989227e+00 -1.74140877e+00 1.50927275e+00 | -1.51989227e+00 -1.74140877e+00 1.50927275e+00 14 -4.09015530e-01 4.35752233e-01 -1.16133234e+00 | -4.09015530e-01 4.35752233e-01 -1.16133234e+00 15 9.61016259e-01 -3.94926645e-01 -1.31073379e+00 | 9.61016259e-01 -3.94926645e-01 -1.31073379e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFT (Configuration in file "config-H-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -15.3681717765 2^p V(r_1,...,r_N) = -15.3681717765 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 -1.13536946e+00 1.83683457e+00 1.45149976e+00 | -1.13536946e+00 1.83683457e+00 1.45149976e+00 1 2.19877405e+00 -1.76643956e+00 -6.55975254e-01 | 2.19877405e+00 -1.76643956e+00 -6.55975254e-01 2 6.38410648e-01 1.66564490e+00 -1.58180226e+00 | 6.38410648e-01 1.66564490e+00 -1.58180226e+00 3 -1.70181524e+00 -1.73603991e+00 7.86277756e-01 | -1.70181524e+00 -1.73603991e+00 7.86277756e-01 4 -1.13536946e+00 1.83683457e+00 1.45149976e+00 | -1.13536946e+00 1.83683457e+00 1.45149976e+00 5 2.19877405e+00 -1.76643956e+00 -6.55975254e-01 | 2.19877405e+00 -1.76643956e+00 -6.55975254e-01 6 6.38410648e-01 1.66564490e+00 -1.58180226e+00 | 6.38410648e-01 1.66564490e+00 -1.58180226e+00 7 -1.70181524e+00 -1.73603991e+00 7.86277756e-01 | -1.70181524e+00 -1.73603991e+00 7.86277756e-01 8 -1.13536946e+00 1.83683457e+00 1.45149976e+00 | -1.13536946e+00 1.83683457e+00 1.45149976e+00 9 2.19877405e+00 -1.76643956e+00 -6.55975254e-01 | 2.19877405e+00 -1.76643956e+00 -6.55975254e-01 10 6.38410648e-01 1.66564490e+00 -1.58180226e+00 | 6.38410648e-01 1.66564490e+00 -1.58180226e+00 11 -1.70181524e+00 -1.73603991e+00 7.86277756e-01 | -1.70181524e+00 -1.73603991e+00 7.86277756e-01 12 -1.13536946e+00 1.83683457e+00 1.45149976e+00 | -1.13536946e+00 1.83683457e+00 1.45149976e+00 13 2.19877405e+00 -1.76643956e+00 -6.55975254e-01 | 2.19877405e+00 -1.76643956e+00 -6.55975254e-01 14 6.38410648e-01 1.66564490e+00 -1.58180226e+00 | 6.38410648e-01 1.66564490e+00 -1.58180226e+00 15 -1.70181524e+00 -1.73603991e+00 7.86277756e-01 | -1.70181524e+00 -1.73603991e+00 7.86277756e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFF (Configuration in file "config-H-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)) = -4.33498075949 2^p V(r_1,...,r_N) = -4.33498075949 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 1.62585286e+00 1.88888090e+00 2.52856893e+00 | 1.62585286e+00 1.88888090e+00 2.52856893e+00 1 -9.26418518e-01 -1.65564242e+00 1.47580072e+00 | -9.26418518e-01 -1.65564242e+00 1.47580072e+00 2 -1.13414051e+00 1.43249563e+00 -2.03045383e+00 | -1.13414051e+00 1.43249563e+00 -2.03045383e+00 3 4.34706166e-01 -1.66573411e+00 -1.97391582e+00 | 4.34706166e-01 -1.66573411e+00 -1.97391582e+00 4 1.62585286e+00 1.88888090e+00 2.52856893e+00 | 1.62585286e+00 1.88888090e+00 2.52856893e+00 5 -9.26418518e-01 -1.65564242e+00 1.47580072e+00 | -9.26418518e-01 -1.65564242e+00 1.47580072e+00 6 -1.13414051e+00 1.43249563e+00 -2.03045383e+00 | -1.13414051e+00 1.43249563e+00 -2.03045383e+00 7 4.34706166e-01 -1.66573411e+00 -1.97391582e+00 | 4.34706166e-01 -1.66573411e+00 -1.97391582e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTT (Configuration in file "config-H-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -18.5213727215 2^p V(r_1,...,r_N) = -18.5213727215 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 2.32510463e+00 -7.27830068e-01 -8.33523419e-01 | 2.32510463e+00 -7.27830068e-01 -8.33523419e-01 1 -2.48010559e+00 6.59702397e-01 -1.85632061e+00 | -2.48010559e+00 6.59702397e-01 -1.85632061e+00 2 -2.40835036e+00 -9.61892700e-01 1.18227975e+00 | -2.40835036e+00 -9.61892700e-01 1.18227975e+00 3 2.56335131e+00 1.03002037e+00 1.50756428e+00 | 2.56335131e+00 1.03002037e+00 1.50756428e+00 4 2.32510463e+00 -7.27830068e-01 -8.33523419e-01 | 2.32510463e+00 -7.27830068e-01 -8.33523419e-01 5 -2.48010559e+00 6.59702397e-01 -1.85632061e+00 | -2.48010559e+00 6.59702397e-01 -1.85632061e+00 6 -2.40835036e+00 -9.61892700e-01 1.18227975e+00 | -2.40835036e+00 -9.61892700e-01 1.18227975e+00 7 2.56335131e+00 1.03002037e+00 1.50756428e+00 | 2.56335131e+00 1.03002037e+00 1.50756428e+00 8 2.32510463e+00 -7.27830068e-01 -8.33523419e-01 | 2.32510463e+00 -7.27830068e-01 -8.33523419e-01 9 -2.48010559e+00 6.59702397e-01 -1.85632061e+00 | -2.48010559e+00 6.59702397e-01 -1.85632061e+00 10 -2.40835036e+00 -9.61892700e-01 1.18227975e+00 | -2.40835036e+00 -9.61892700e-01 1.18227975e+00 11 2.56335131e+00 1.03002037e+00 1.50756428e+00 | 2.56335131e+00 1.03002037e+00 1.50756428e+00 12 2.32510463e+00 -7.27830068e-01 -8.33523419e-01 | 2.32510463e+00 -7.27830068e-01 -8.33523419e-01 13 -2.48010559e+00 6.59702397e-01 -1.85632061e+00 | -2.48010559e+00 6.59702397e-01 -1.85632061e+00 14 -2.40835036e+00 -9.61892700e-01 1.18227975e+00 | -2.40835036e+00 -9.61892700e-01 1.18227975e+00 15 2.56335131e+00 1.03002037e+00 1.50756428e+00 | 2.56335131e+00 1.03002037e+00 1.50756428e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTF (Configuration in file "config-H-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -6.98786920116 2^p V(r_1,...,r_N) = -6.98786920116 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 2.02351123e+00 -1.91760309e+00 2.19518091e+00 | 2.02351123e+00 -1.91760309e+00 2.19518091e+00 1 -3.01389685e+00 1.52793464e+00 1.26883737e+00 | -3.01389685e+00 1.52793464e+00 1.26883737e+00 2 -1.91616394e+00 -1.47815362e+00 -1.92263641e+00 | -1.91616394e+00 -1.47815362e+00 -1.92263641e+00 3 2.90654955e+00 1.86782206e+00 -1.54138187e+00 | 2.90654955e+00 1.86782206e+00 -1.54138187e+00 4 2.02351123e+00 -1.91760309e+00 2.19518091e+00 | 2.02351123e+00 -1.91760309e+00 2.19518091e+00 5 -3.01389685e+00 1.52793464e+00 1.26883737e+00 | -3.01389685e+00 1.52793464e+00 1.26883737e+00 6 -1.91616394e+00 -1.47815362e+00 -1.92263641e+00 | -1.91616394e+00 -1.47815362e+00 -1.92263641e+00 7 2.90654955e+00 1.86782206e+00 -1.54138187e+00 | 2.90654955e+00 1.86782206e+00 -1.54138187e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FFT (Configuration in file "config-H-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)) = -4.29138368578 2^p V(r_1,...,r_N) = -4.29138368578 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 2.04641088e+00 1.59464501e+00 9.77065287e-01 | 2.04641088e+00 1.59464501e+00 9.77065287e-01 1 -2.39022812e+00 -1.28911656e+00 7.66305904e-01 | -2.39022812e+00 -1.28911656e+00 7.66305904e-01 2 -1.99758606e+00 5.67858396e-01 -6.44352678e-01 | -1.99758606e+00 5.67858396e-01 -6.44352678e-01 3 2.34140329e+00 -8.73386845e-01 -1.09901851e+00 | 2.34140329e+00 -8.73386845e-01 -1.09901851e+00 4 2.04641088e+00 1.59464501e+00 9.77065287e-01 | 2.04641088e+00 1.59464501e+00 9.77065287e-01 5 -2.39022812e+00 -1.28911656e+00 7.66305904e-01 | -2.39022812e+00 -1.28911656e+00 7.66305904e-01 6 -1.99758606e+00 5.67858396e-01 -6.44352678e-01 | -1.99758606e+00 5.67858396e-01 -6.44352678e-01 7 2.34140329e+00 -8.73386845e-01 -1.09901851e+00 | 2.34140329e+00 -8.73386845e-01 -1.09901851e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 256.807062077 2^p V(r_1,...,r_N) = 256.807062077 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 -9.39663033e+00 -1.07314807e+01 -7.85489083e+00 | -9.39663033e+00 -1.07314807e+01 -7.85489083e+00 1 8.00833487e+00 9.02951745e+00 -1.60027110e+01 | 8.00833487e+00 9.02951745e+00 -1.60027110e+01 2 1.65548353e+01 -1.12465494e+01 1.40128852e+01 | 1.65548353e+01 -1.12465494e+01 1.40128852e+01 3 -1.51665399e+01 1.29485126e+01 9.84471662e+00 | -1.51665399e+01 1.29485126e+01 9.84471662e+00 4 -9.39663033e+00 -1.07314807e+01 -7.85489083e+00 | -9.39663033e+00 -1.07314807e+01 -7.85489083e+00 5 8.00833487e+00 9.02951745e+00 -1.60027110e+01 | 8.00833487e+00 9.02951745e+00 -1.60027110e+01 6 1.65548353e+01 -1.12465494e+01 1.40128852e+01 | 1.65548353e+01 -1.12465494e+01 1.40128852e+01 7 -1.51665399e+01 1.29485126e+01 9.84471662e+00 | -1.51665399e+01 1.29485126e+01 9.84471662e+00 8 -9.39663033e+00 -1.07314807e+01 -7.85489083e+00 | -9.39663033e+00 -1.07314807e+01 -7.85489083e+00 9 8.00833487e+00 9.02951745e+00 -1.60027110e+01 | 8.00833487e+00 9.02951745e+00 -1.60027110e+01 10 1.65548353e+01 -1.12465494e+01 1.40128852e+01 | 1.65548353e+01 -1.12465494e+01 1.40128852e+01 11 -1.51665399e+01 1.29485126e+01 9.84471662e+00 | -1.51665399e+01 1.29485126e+01 9.84471662e+00 12 -9.39663033e+00 -1.07314807e+01 -7.85489083e+00 | -9.39663033e+00 -1.07314807e+01 -7.85489083e+00 13 8.00833487e+00 9.02951745e+00 -1.60027110e+01 | 8.00833487e+00 9.02951745e+00 -1.60027110e+01 14 1.65548353e+01 -1.12465494e+01 1.40128852e+01 | 1.65548353e+01 -1.12465494e+01 1.40128852e+01 15 -1.51665399e+01 1.29485126e+01 9.84471662e+00 | -1.51665399e+01 1.29485126e+01 9.84471662e+00 16 -9.39663033e+00 -1.07314807e+01 -7.85489083e+00 | -9.39663033e+00 -1.07314807e+01 -7.85489083e+00 17 8.00833487e+00 9.02951745e+00 -1.60027110e+01 | 8.00833487e+00 9.02951745e+00 -1.60027110e+01 18 1.65548353e+01 -1.12465494e+01 1.40128852e+01 | 1.65548353e+01 -1.12465494e+01 1.40128852e+01 19 -1.51665399e+01 1.29485126e+01 9.84471662e+00 | -1.51665399e+01 1.29485126e+01 9.84471662e+00 20 -9.39663033e+00 -1.07314807e+01 -7.85489083e+00 | -9.39663033e+00 -1.07314807e+01 -7.85489083e+00 21 8.00833487e+00 9.02951745e+00 -1.60027110e+01 | 8.00833487e+00 9.02951745e+00 -1.60027110e+01 22 1.65548353e+01 -1.12465494e+01 1.40128852e+01 | 1.65548353e+01 -1.12465494e+01 1.40128852e+01 23 -1.51665399e+01 1.29485126e+01 9.84471662e+00 | -1.51665399e+01 1.29485126e+01 9.84471662e+00 24 -9.39663033e+00 -1.07314807e+01 -7.85489083e+00 | -9.39663033e+00 -1.07314807e+01 -7.85489083e+00 25 8.00833487e+00 9.02951745e+00 -1.60027110e+01 | 8.00833487e+00 9.02951745e+00 -1.60027110e+01 26 1.65548353e+01 -1.12465494e+01 1.40128852e+01 | 1.65548353e+01 -1.12465494e+01 1.40128852e+01 27 -1.51665399e+01 1.29485126e+01 9.84471662e+00 | -1.51665399e+01 1.29485126e+01 9.84471662e+00 28 -9.39663033e+00 -1.07314807e+01 -7.85489083e+00 | -9.39663033e+00 -1.07314807e+01 -7.85489083e+00 29 8.00833487e+00 9.02951745e+00 -1.60027110e+01 | 8.00833487e+00 9.02951745e+00 -1.60027110e+01 30 1.65548353e+01 -1.12465494e+01 1.40128852e+01 | 1.65548353e+01 -1.12465494e+01 1.40128852e+01 31 -1.51665399e+01 1.29485126e+01 9.84471662e+00 | -1.51665399e+01 1.29485126e+01 9.84471662e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 0.984190380159 2^p V(r_1,...,r_N) = 0.984190380159 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 1.44790409e+00 9.34058539e+00 -1.43604970e+01 | 1.44790409e+00 9.34058539e+00 -1.43604970e+01 1 3.18519465e+00 -4.61902404e+00 -9.64710064e+00 | 3.18519465e+00 -4.61902404e+00 -9.64710064e+00 2 -6.44463562e+00 7.38815546e+00 1.19395471e+01 | -6.44463562e+00 7.38815546e+00 1.19395471e+01 3 1.81153687e+00 -1.21097168e+01 1.20680505e+01 | 1.81153687e+00 -1.21097168e+01 1.20680505e+01 4 1.44790409e+00 9.34058539e+00 -1.43604970e+01 | 1.44790409e+00 9.34058539e+00 -1.43604970e+01 5 3.18519465e+00 -4.61902404e+00 -9.64710064e+00 | 3.18519465e+00 -4.61902404e+00 -9.64710064e+00 6 -6.44463562e+00 7.38815546e+00 1.19395471e+01 | -6.44463562e+00 7.38815546e+00 1.19395471e+01 7 1.81153687e+00 -1.21097168e+01 1.20680505e+01 | 1.81153687e+00 -1.21097168e+01 1.20680505e+01 8 1.44790409e+00 9.34058539e+00 -1.43604970e+01 | 1.44790409e+00 9.34058539e+00 -1.43604970e+01 9 3.18519465e+00 -4.61902404e+00 -9.64710064e+00 | 3.18519465e+00 -4.61902404e+00 -9.64710064e+00 10 -6.44463562e+00 7.38815546e+00 1.19395471e+01 | -6.44463562e+00 7.38815546e+00 1.19395471e+01 11 1.81153687e+00 -1.21097168e+01 1.20680505e+01 | 1.81153687e+00 -1.21097168e+01 1.20680505e+01 12 1.44790409e+00 9.34058539e+00 -1.43604970e+01 | 1.44790409e+00 9.34058539e+00 -1.43604970e+01 13 3.18519465e+00 -4.61902404e+00 -9.64710064e+00 | 3.18519465e+00 -4.61902404e+00 -9.64710064e+00 14 -6.44463562e+00 7.38815546e+00 1.19395471e+01 | -6.44463562e+00 7.38815546e+00 1.19395471e+01 15 1.81153687e+00 -1.21097168e+01 1.20680505e+01 | 1.81153687e+00 -1.21097168e+01 1.20680505e+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)) = -13.7144938052 2^p V(r_1,...,r_N) = -13.7144938052 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 -5.69106746e+00 -1.07400099e+01 6.32108955e+00 | -5.69106746e+00 -1.07400099e+01 6.32108955e+00 1 3.50512115e+00 1.02674763e+01 5.22942987e+00 | 3.50512115e+00 1.02674763e+01 5.22942987e+00 2 8.03209348e+00 -1.21656214e+01 -5.34335303e+00 | 8.03209348e+00 -1.21656214e+01 -5.34335303e+00 3 -5.84614717e+00 1.26381549e+01 -6.20716639e+00 | -5.84614717e+00 1.26381549e+01 -6.20716639e+00 4 -5.69106746e+00 -1.07400099e+01 6.32108955e+00 | -5.69106746e+00 -1.07400099e+01 6.32108955e+00 5 3.50512115e+00 1.02674763e+01 5.22942987e+00 | 3.50512115e+00 1.02674763e+01 5.22942987e+00 6 8.03209348e+00 -1.21656214e+01 -5.34335303e+00 | 8.03209348e+00 -1.21656214e+01 -5.34335303e+00 7 -5.84614717e+00 1.26381549e+01 -6.20716639e+00 | -5.84614717e+00 1.26381549e+01 -6.20716639e+00 8 -5.69106746e+00 -1.07400099e+01 6.32108955e+00 | -5.69106746e+00 -1.07400099e+01 6.32108955e+00 9 3.50512115e+00 1.02674763e+01 5.22942987e+00 | 3.50512115e+00 1.02674763e+01 5.22942987e+00 10 8.03209348e+00 -1.21656214e+01 -5.34335303e+00 | 8.03209348e+00 -1.21656214e+01 -5.34335303e+00 11 -5.84614717e+00 1.26381549e+01 -6.20716639e+00 | -5.84614717e+00 1.26381549e+01 -6.20716639e+00 12 -5.69106746e+00 -1.07400099e+01 6.32108955e+00 | -5.69106746e+00 -1.07400099e+01 6.32108955e+00 13 3.50512115e+00 1.02674763e+01 5.22942987e+00 | 3.50512115e+00 1.02674763e+01 5.22942987e+00 14 8.03209348e+00 -1.21656214e+01 -5.34335303e+00 | 8.03209348e+00 -1.21656214e+01 -5.34335303e+00 15 -5.84614717e+00 1.26381549e+01 -6.20716639e+00 | -5.84614717e+00 1.26381549e+01 -6.20716639e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -11.6634607023 2^p V(r_1,...,r_N) = -11.6634607023 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 -7.03847075e+00 -5.70664202e+00 -8.93025834e+00 | -7.03847075e+00 -5.70664202e+00 -8.93025834e+00 1 2.45563535e+00 6.92974289e+00 -4.17099628e+00 | 2.45563535e+00 6.92974289e+00 -4.17099628e+00 2 6.05162144e+00 -6.35230765e+00 9.35177681e+00 | 6.05162144e+00 -6.35230765e+00 9.35177681e+00 3 -1.46878604e+00 5.12920678e+00 3.74947781e+00 | -1.46878604e+00 5.12920678e+00 3.74947781e+00 4 -7.03847075e+00 -5.70664202e+00 -8.93025834e+00 | -7.03847075e+00 -5.70664202e+00 -8.93025834e+00 5 2.45563535e+00 6.92974289e+00 -4.17099628e+00 | 2.45563535e+00 6.92974289e+00 -4.17099628e+00 6 6.05162144e+00 -6.35230765e+00 9.35177681e+00 | 6.05162144e+00 -6.35230765e+00 9.35177681e+00 7 -1.46878604e+00 5.12920678e+00 3.74947781e+00 | -1.46878604e+00 5.12920678e+00 3.74947781e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -14.3542117053 2^p V(r_1,...,r_N) = -14.3542117053 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 -9.61820310e+00 1.03911810e+01 -8.35340424e+00 | -9.61820310e+00 1.03911810e+01 -8.35340424e+00 1 1.00943503e+01 -6.19052937e+00 -3.83986156e+00 | 1.00943503e+01 -6.19052937e+00 -3.83986156e+00 2 9.34185757e+00 4.56638313e+00 3.95028209e+00 | 9.34185757e+00 4.56638313e+00 3.95028209e+00 3 -9.81800477e+00 -8.76703480e+00 8.24298371e+00 | -9.81800477e+00 -8.76703480e+00 8.24298371e+00 4 -9.61820310e+00 1.03911810e+01 -8.35340424e+00 | -9.61820310e+00 1.03911810e+01 -8.35340424e+00 5 1.00943503e+01 -6.19052937e+00 -3.83986156e+00 | 1.00943503e+01 -6.19052937e+00 -3.83986156e+00 6 9.34185757e+00 4.56638313e+00 3.95028209e+00 | 9.34185757e+00 4.56638313e+00 3.95028209e+00 7 -9.81800477e+00 -8.76703480e+00 8.24298371e+00 | -9.81800477e+00 -8.76703480e+00 8.24298371e+00 8 -9.61820310e+00 1.03911810e+01 -8.35340424e+00 | -9.61820310e+00 1.03911810e+01 -8.35340424e+00 9 1.00943503e+01 -6.19052937e+00 -3.83986156e+00 | 1.00943503e+01 -6.19052937e+00 -3.83986156e+00 10 9.34185757e+00 4.56638313e+00 3.95028209e+00 | 9.34185757e+00 4.56638313e+00 3.95028209e+00 11 -9.81800477e+00 -8.76703480e+00 8.24298371e+00 | -9.81800477e+00 -8.76703480e+00 8.24298371e+00 12 -9.61820310e+00 1.03911810e+01 -8.35340424e+00 | -9.61820310e+00 1.03911810e+01 -8.35340424e+00 13 1.00943503e+01 -6.19052937e+00 -3.83986156e+00 | 1.00943503e+01 -6.19052937e+00 -3.83986156e+00 14 9.34185757e+00 4.56638313e+00 3.95028209e+00 | 9.34185757e+00 4.56638313e+00 3.95028209e+00 15 -9.81800477e+00 -8.76703480e+00 8.24298371e+00 | -9.81800477e+00 -8.76703480e+00 8.24298371e+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)) = -13.6660033159 2^p V(r_1,...,r_N) = -13.6660033159 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 -6.40127211e+00 -2.10653835e+00 -3.15400892e+00 | -6.40127211e+00 -2.10653835e+00 -3.15400892e+00 1 6.90541802e+00 1.89486178e+00 -3.36084799e+00 | 6.90541802e+00 1.89486178e+00 -3.36084799e+00 2 7.65357136e+00 -3.93081559e+00 3.14377803e+00 | 7.65357136e+00 -3.93081559e+00 3.14377803e+00 3 -8.15771727e+00 4.14249216e+00 3.37107888e+00 | -8.15771727e+00 4.14249216e+00 3.37107888e+00 4 -6.40127211e+00 -2.10653835e+00 -3.15400892e+00 | -6.40127211e+00 -2.10653835e+00 -3.15400892e+00 5 6.90541802e+00 1.89486178e+00 -3.36084799e+00 | 6.90541802e+00 1.89486178e+00 -3.36084799e+00 6 7.65357136e+00 -3.93081559e+00 3.14377803e+00 | 7.65357136e+00 -3.93081559e+00 3.14377803e+00 7 -8.15771727e+00 4.14249216e+00 3.37107888e+00 | -8.15771727e+00 4.14249216e+00 3.37107888e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -17.6598929175 2^p V(r_1,...,r_N) = -17.6598929175 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 -4.53653244e+00 -3.79607631e+00 2.87187591e+00 | -4.53653244e+00 -3.79607631e+00 2.87187591e+00 1 9.29070335e-01 1.93143457e+00 1.55971662e+00 | 9.29070335e-01 1.93143457e+00 1.55971662e+00 2 4.56597536e+00 -3.77050188e+00 -3.57363979e+00 | 4.56597536e+00 -3.77050188e+00 -3.57363979e+00 3 -9.58513254e-01 5.63514362e+00 -8.57952741e-01 | -9.58513254e-01 5.63514362e+00 -8.57952741e-01 4 -4.53653244e+00 -3.79607631e+00 2.87187591e+00 | -4.53653244e+00 -3.79607631e+00 2.87187591e+00 5 9.29070335e-01 1.93143457e+00 1.55971662e+00 | 9.29070335e-01 1.93143457e+00 1.55971662e+00 6 4.56597536e+00 -3.77050188e+00 -3.57363979e+00 | 4.56597536e+00 -3.77050188e+00 -3.57363979e+00 7 -9.58513254e-01 5.63514362e+00 -8.57952741e-01 | -9.58513254e-01 5.63514362e+00 -8.57952741e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H Ni, PBC = TTT (Configuration in file "config-HNi-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)) = 72.7809971988 2^p V(r_1,...,r_N) = 72.7809971988 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 1.09681395e+01 -1.50972110e+01 -4.49779854e+01 | 1.09681395e+01 -1.50972110e+01 -4.49779854e+01 1 5.96739647e+00 8.41474534e+00 -1.35743014e+01 | 5.96739647e+00 8.41474534e+00 -1.35743014e+01 2 5.29224631e+00 -1.06053862e+01 2.05844731e+01 | 5.29224631e+00 -1.06053862e+01 2.05844731e+01 3 -2.22277823e+01 1.72878519e+01 3.79678137e+01 | -2.22277823e+01 1.72878519e+01 3.79678137e+01 4 1.09681395e+01 -1.50972110e+01 -4.49779854e+01 | 1.09681395e+01 -1.50972110e+01 -4.49779854e+01 5 5.96739647e+00 8.41474534e+00 -1.35743014e+01 | 5.96739647e+00 8.41474534e+00 -1.35743014e+01 6 5.29224631e+00 -1.06053862e+01 2.05844731e+01 | 5.29224631e+00 -1.06053862e+01 2.05844731e+01 7 -2.22277823e+01 1.72878519e+01 3.79678137e+01 | -2.22277823e+01 1.72878519e+01 3.79678137e+01 8 1.09681395e+01 -1.50972110e+01 -4.49779854e+01 | 1.09681395e+01 -1.50972110e+01 -4.49779854e+01 9 5.96739647e+00 8.41474534e+00 -1.35743014e+01 | 5.96739647e+00 8.41474534e+00 -1.35743014e+01 10 5.29224631e+00 -1.06053862e+01 2.05844731e+01 | 5.29224631e+00 -1.06053862e+01 2.05844731e+01 11 -2.22277823e+01 1.72878519e+01 3.79678137e+01 | -2.22277823e+01 1.72878519e+01 3.79678137e+01 12 1.09681395e+01 -1.50972110e+01 -4.49779854e+01 | 1.09681395e+01 -1.50972110e+01 -4.49779854e+01 13 5.96739647e+00 8.41474534e+00 -1.35743014e+01 | 5.96739647e+00 8.41474534e+00 -1.35743014e+01 14 5.29224631e+00 -1.06053862e+01 2.05844731e+01 | 5.29224631e+00 -1.06053862e+01 2.05844731e+01 15 -2.22277823e+01 1.72878519e+01 3.79678137e+01 | -2.22277823e+01 1.72878519e+01 3.79678137e+01 16 1.09681395e+01 -1.50972110e+01 -4.49779854e+01 | 1.09681395e+01 -1.50972110e+01 -4.49779854e+01 17 5.96739647e+00 8.41474534e+00 -1.35743014e+01 | 5.96739647e+00 8.41474534e+00 -1.35743014e+01 18 5.29224631e+00 -1.06053862e+01 2.05844731e+01 | 5.29224631e+00 -1.06053862e+01 2.05844731e+01 19 -2.22277823e+01 1.72878519e+01 3.79678137e+01 | -2.22277823e+01 1.72878519e+01 3.79678137e+01 20 1.09681395e+01 -1.50972110e+01 -4.49779854e+01 | 1.09681395e+01 -1.50972110e+01 -4.49779854e+01 21 5.96739647e+00 8.41474534e+00 -1.35743014e+01 | 5.96739647e+00 8.41474534e+00 -1.35743014e+01 22 5.29224631e+00 -1.06053862e+01 2.05844731e+01 | 5.29224631e+00 -1.06053862e+01 2.05844731e+01 23 -2.22277823e+01 1.72878519e+01 3.79678137e+01 | -2.22277823e+01 1.72878519e+01 3.79678137e+01 24 1.09681395e+01 -1.50972110e+01 -4.49779854e+01 | 1.09681395e+01 -1.50972110e+01 -4.49779854e+01 25 5.96739647e+00 8.41474534e+00 -1.35743014e+01 | 5.96739647e+00 8.41474534e+00 -1.35743014e+01 26 5.29224631e+00 -1.06053862e+01 2.05844731e+01 | 5.29224631e+00 -1.06053862e+01 2.05844731e+01 27 -2.22277823e+01 1.72878519e+01 3.79678137e+01 | -2.22277823e+01 1.72878519e+01 3.79678137e+01 28 1.09681395e+01 -1.50972110e+01 -4.49779854e+01 | 1.09681395e+01 -1.50972110e+01 -4.49779854e+01 29 5.96739647e+00 8.41474534e+00 -1.35743014e+01 | 5.96739647e+00 8.41474534e+00 -1.35743014e+01 30 5.29224631e+00 -1.06053862e+01 2.05844731e+01 | 5.29224631e+00 -1.06053862e+01 2.05844731e+01 31 -2.22277823e+01 1.72878519e+01 3.79678137e+01 | -2.22277823e+01 1.72878519e+01 3.79678137e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H Ni, PBC = TTF (Configuration in file "config-HNi-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)) = -38.0351396078 2^p V(r_1,...,r_N) = -38.0351396078 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 3.28573795e-01 -7.51194015e-01 4.08830883e-01 | 3.28573795e-01 -7.51194015e-01 4.08830883e-01 1 -7.05516655e-01 8.28394016e-01 2.09016695e+00 | -7.05516655e-01 8.28394016e-01 2.09016695e+00 2 -3.91647614e-01 4.63143410e-01 -1.99001172e+00 | -3.91647614e-01 4.63143410e-01 -1.99001172e+00 3 7.68590474e-01 -5.40343412e-01 -5.08986105e-01 | 7.68590474e-01 -5.40343412e-01 -5.08986105e-01 4 3.28573795e-01 -7.51194015e-01 4.08830883e-01 | 3.28573795e-01 -7.51194015e-01 4.08830883e-01 5 -7.05516655e-01 8.28394016e-01 2.09016695e+00 | -7.05516655e-01 8.28394016e-01 2.09016695e+00 6 -3.91647614e-01 4.63143410e-01 -1.99001172e+00 | -3.91647614e-01 4.63143410e-01 -1.99001172e+00 7 7.68590474e-01 -5.40343412e-01 -5.08986105e-01 | 7.68590474e-01 -5.40343412e-01 -5.08986105e-01 8 3.28573795e-01 -7.51194015e-01 4.08830883e-01 | 3.28573795e-01 -7.51194015e-01 4.08830883e-01 9 -7.05516655e-01 8.28394016e-01 2.09016695e+00 | -7.05516655e-01 8.28394016e-01 2.09016695e+00 10 -3.91647614e-01 4.63143410e-01 -1.99001172e+00 | -3.91647614e-01 4.63143410e-01 -1.99001172e+00 11 7.68590474e-01 -5.40343412e-01 -5.08986105e-01 | 7.68590474e-01 -5.40343412e-01 -5.08986105e-01 12 3.28573795e-01 -7.51194015e-01 4.08830883e-01 | 3.28573795e-01 -7.51194015e-01 4.08830883e-01 13 -7.05516655e-01 8.28394016e-01 2.09016695e+00 | -7.05516655e-01 8.28394016e-01 2.09016695e+00 14 -3.91647614e-01 4.63143410e-01 -1.99001172e+00 | -3.91647614e-01 4.63143410e-01 -1.99001172e+00 15 7.68590474e-01 -5.40343412e-01 -5.08986105e-01 | 7.68590474e-01 -5.40343412e-01 -5.08986105e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H Ni, PBC = TFT (Configuration in file "config-HNi-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)) = -36.8786331666 2^p V(r_1,...,r_N) = -36.8786331666 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 -1.78789597e+00 7.65840311e-01 1.12985866e+00 | -1.78789597e+00 7.65840311e-01 1.12985866e+00 1 4.68315770e-02 -9.95729498e-01 2.17331224e-01 | 4.68315770e-02 -9.95729498e-01 2.17331224e-01 2 1.67604625e+00 7.70137433e-01 -1.28520264e+00 | 1.67604625e+00 7.70137433e-01 -1.28520264e+00 3 6.50181435e-02 -5.40248246e-01 -6.19872416e-02 | 6.50181435e-02 -5.40248246e-01 -6.19872416e-02 4 -1.78789597e+00 7.65840311e-01 1.12985866e+00 | -1.78789597e+00 7.65840311e-01 1.12985866e+00 5 4.68315770e-02 -9.95729498e-01 2.17331224e-01 | 4.68315770e-02 -9.95729498e-01 2.17331224e-01 6 1.67604625e+00 7.70137433e-01 -1.28520264e+00 | 1.67604625e+00 7.70137433e-01 -1.28520264e+00 7 6.50181435e-02 -5.40248246e-01 -6.19872416e-02 | 6.50181435e-02 -5.40248246e-01 -6.19872416e-02 8 -1.78789597e+00 7.65840311e-01 1.12985866e+00 | -1.78789597e+00 7.65840311e-01 1.12985866e+00 9 4.68315770e-02 -9.95729498e-01 2.17331224e-01 | 4.68315770e-02 -9.95729498e-01 2.17331224e-01 10 1.67604625e+00 7.70137433e-01 -1.28520264e+00 | 1.67604625e+00 7.70137433e-01 -1.28520264e+00 11 6.50181435e-02 -5.40248246e-01 -6.19872416e-02 | 6.50181435e-02 -5.40248246e-01 -6.19872416e-02 12 -1.78789597e+00 7.65840311e-01 1.12985866e+00 | -1.78789597e+00 7.65840311e-01 1.12985866e+00 13 4.68315770e-02 -9.95729498e-01 2.17331224e-01 | 4.68315770e-02 -9.95729498e-01 2.17331224e-01 14 1.67604625e+00 7.70137433e-01 -1.28520264e+00 | 1.67604625e+00 7.70137433e-01 -1.28520264e+00 15 6.50181435e-02 -5.40248246e-01 -6.19872416e-02 | 6.50181435e-02 -5.40248246e-01 -6.19872416e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H Ni, PBC = TFF (Configuration in file "config-HNi-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -13.763251142 2^p V(r_1,...,r_N) = -13.763251142 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 3.41047870e+00 1.63682023e+00 -4.36820114e+00 | 3.41047870e+00 1.63682023e+00 -4.36820114e+00 1 8.86462597e-02 -1.23322235e+00 3.87762714e-01 | 8.86462597e-02 -1.23322235e+00 3.87762714e-01 2 -3.43921726e+00 7.75459568e-01 4.56041626e+00 | -3.43921726e+00 7.75459568e-01 4.56041626e+00 3 -5.99077027e-02 -1.17905745e+00 -5.79977833e-01 | -5.99077027e-02 -1.17905745e+00 -5.79977833e-01 4 3.41047870e+00 1.63682023e+00 -4.36820114e+00 | 3.41047870e+00 1.63682023e+00 -4.36820114e+00 5 8.86462597e-02 -1.23322235e+00 3.87762714e-01 | 8.86462597e-02 -1.23322235e+00 3.87762714e-01 6 -3.43921726e+00 7.75459568e-01 4.56041626e+00 | -3.43921726e+00 7.75459568e-01 4.56041626e+00 7 -5.99077027e-02 -1.17905745e+00 -5.79977833e-01 | -5.99077027e-02 -1.17905745e+00 -5.79977833e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H Ni, PBC = FTT (Configuration in file "config-HNi-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)) = -36.5635214854 2^p V(r_1,...,r_N) = -36.5635214854 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 3.81784067e-01 -8.07916934e-01 -1.45839852e-02 | 3.81784067e-01 -8.07916934e-01 -1.45839852e-02 1 2.15473713e+00 5.93152745e-01 1.74979327e+00 | 2.15473713e+00 5.93152745e-01 1.74979327e+00 2 -7.56381618e-01 -3.05440231e-01 3.93285923e-01 | -7.56381618e-01 -3.05440231e-01 3.93285923e-01 3 -1.78013958e+00 5.20204420e-01 -2.12849521e+00 | -1.78013958e+00 5.20204420e-01 -2.12849521e+00 4 3.81784067e-01 -8.07916934e-01 -1.45839852e-02 | 3.81784067e-01 -8.07916934e-01 -1.45839852e-02 5 2.15473713e+00 5.93152745e-01 1.74979327e+00 | 2.15473713e+00 5.93152745e-01 1.74979327e+00 6 -7.56381618e-01 -3.05440231e-01 3.93285923e-01 | -7.56381618e-01 -3.05440231e-01 3.93285923e-01 7 -1.78013958e+00 5.20204420e-01 -2.12849521e+00 | -1.78013958e+00 5.20204420e-01 -2.12849521e+00 8 3.81784067e-01 -8.07916934e-01 -1.45839852e-02 | 3.81784067e-01 -8.07916934e-01 -1.45839852e-02 9 2.15473713e+00 5.93152745e-01 1.74979327e+00 | 2.15473713e+00 5.93152745e-01 1.74979327e+00 10 -7.56381618e-01 -3.05440231e-01 3.93285923e-01 | -7.56381618e-01 -3.05440231e-01 3.93285923e-01 11 -1.78013958e+00 5.20204420e-01 -2.12849521e+00 | -1.78013958e+00 5.20204420e-01 -2.12849521e+00 12 3.81784067e-01 -8.07916934e-01 -1.45839852e-02 | 3.81784067e-01 -8.07916934e-01 -1.45839852e-02 13 2.15473713e+00 5.93152745e-01 1.74979327e+00 | 2.15473713e+00 5.93152745e-01 1.74979327e+00 14 -7.56381618e-01 -3.05440231e-01 3.93285923e-01 | -7.56381618e-01 -3.05440231e-01 3.93285923e-01 15 -1.78013958e+00 5.20204420e-01 -2.12849521e+00 | -1.78013958e+00 5.20204420e-01 -2.12849521e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H Ni, PBC = FTF (Configuration in file "config-HNi-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)) = -15.9472426379 2^p V(r_1,...,r_N) = -15.9472426379 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 1.49089443e+00 -8.48497557e-01 -1.80142709e+00 | 1.49089443e+00 -8.48497557e-01 -1.80142709e+00 1 -2.18441480e+00 -1.42745171e-01 7.27505069e-01 | -2.18441480e+00 -1.42745171e-01 7.27505069e-01 2 -1.52431754e+00 1.76270403e-01 -3.16847008e-01 | -1.52431754e+00 1.76270403e-01 -3.16847008e-01 3 2.21783792e+00 8.14972325e-01 1.39076903e+00 | 2.21783792e+00 8.14972325e-01 1.39076903e+00 4 1.49089443e+00 -8.48497557e-01 -1.80142709e+00 | 1.49089443e+00 -8.48497557e-01 -1.80142709e+00 5 -2.18441480e+00 -1.42745171e-01 7.27505069e-01 | -2.18441480e+00 -1.42745171e-01 7.27505069e-01 6 -1.52431754e+00 1.76270403e-01 -3.16847008e-01 | -1.52431754e+00 1.76270403e-01 -3.16847008e-01 7 2.21783792e+00 8.14972325e-01 1.39076903e+00 | 2.21783792e+00 8.14972325e-01 1.39076903e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H Ni, PBC = FFT (Configuration in file "config-HNi-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)) = -15.4052098317 2^p V(r_1,...,r_N) = -15.4052098317 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 1.52430077e+00 1.31985174e+00 5.57301831e-01 | 1.52430077e+00 1.31985174e+00 5.57301831e-01 1 -1.63603840e+00 -1.15501706e+00 -3.23736946e-01 | -1.63603840e+00 -1.15501706e+00 -3.23736946e-01 2 -1.65787497e+00 1.48716391e+00 3.96004745e-01 | -1.65787497e+00 1.48716391e+00 3.96004745e-01 3 1.76961259e+00 -1.65199859e+00 -6.29569630e-01 | 1.76961259e+00 -1.65199859e+00 -6.29569630e-01 4 1.52430077e+00 1.31985174e+00 5.57301831e-01 | 1.52430077e+00 1.31985174e+00 5.57301831e-01 5 -1.63603840e+00 -1.15501706e+00 -3.23736946e-01 | -1.63603840e+00 -1.15501706e+00 -3.23736946e-01 6 -1.65787497e+00 1.48716391e+00 3.96004745e-01 | -1.65787497e+00 1.48716391e+00 3.96004745e-01 7 1.76961259e+00 -1.65199859e+00 -6.29569630e-01 | 1.76961259e+00 -1.65199859e+00 -6.29569630e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.