!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : EAM_Dynamo_OnatDurukanoglu_2014_CuNi__MO_592013496703_005 Supported species : Cu Ni random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTT (Configuration in file "config-Cu-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)) = 29.442222667531826 2^p V(r_1,...,r_N) = 29.442222667533496 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 6.67422480e+00 -1.99903291e+01 -6.37291602e+00 | 6.67422480e+00 -1.99903291e+01 -6.37291602e+00 1 -1.50995244e+01 1.51849779e+01 2.33923427e+00 | -1.50995244e+01 1.51849779e+01 2.33923427e+00 2 3.58534017e+00 -1.17753850e+01 -4.18645388e+00 | 3.58534017e+00 -1.17753850e+01 -4.18645388e+00 3 4.83995944e+00 1.65807362e+01 8.22013563e+00 | 4.83995944e+00 1.65807362e+01 8.22013563e+00 4 6.67422480e+00 -1.99903291e+01 -6.37291602e+00 | 6.67422480e+00 -1.99903291e+01 -6.37291602e+00 5 -1.50995244e+01 1.51849779e+01 2.33923427e+00 | -1.50995244e+01 1.51849779e+01 2.33923427e+00 6 3.58534017e+00 -1.17753850e+01 -4.18645388e+00 | 3.58534017e+00 -1.17753850e+01 -4.18645388e+00 7 4.83995944e+00 1.65807362e+01 8.22013563e+00 | 4.83995944e+00 1.65807362e+01 8.22013563e+00 8 6.67422480e+00 -1.99903291e+01 -6.37291602e+00 | 6.67422480e+00 -1.99903291e+01 -6.37291602e+00 9 -1.50995244e+01 1.51849779e+01 2.33923427e+00 | -1.50995244e+01 1.51849779e+01 2.33923427e+00 10 3.58534017e+00 -1.17753850e+01 -4.18645388e+00 | 3.58534017e+00 -1.17753850e+01 -4.18645388e+00 11 4.83995944e+00 1.65807362e+01 8.22013563e+00 | 4.83995944e+00 1.65807362e+01 8.22013563e+00 12 6.67422480e+00 -1.99903291e+01 -6.37291602e+00 | 6.67422480e+00 -1.99903291e+01 -6.37291602e+00 13 -1.50995244e+01 1.51849779e+01 2.33923427e+00 | -1.50995244e+01 1.51849779e+01 2.33923427e+00 14 3.58534017e+00 -1.17753850e+01 -4.18645388e+00 | 3.58534017e+00 -1.17753850e+01 -4.18645388e+00 15 4.83995944e+00 1.65807362e+01 8.22013563e+00 | 4.83995944e+00 1.65807362e+01 8.22013563e+00 16 6.67422480e+00 -1.99903291e+01 -6.37291602e+00 | 6.67422480e+00 -1.99903291e+01 -6.37291602e+00 17 -1.50995244e+01 1.51849779e+01 2.33923427e+00 | -1.50995244e+01 1.51849779e+01 2.33923427e+00 18 3.58534017e+00 -1.17753850e+01 -4.18645388e+00 | 3.58534017e+00 -1.17753850e+01 -4.18645388e+00 19 4.83995944e+00 1.65807362e+01 8.22013563e+00 | 4.83995944e+00 1.65807362e+01 8.22013563e+00 20 6.67422480e+00 -1.99903291e+01 -6.37291602e+00 | 6.67422480e+00 -1.99903291e+01 -6.37291602e+00 21 -1.50995244e+01 1.51849779e+01 2.33923427e+00 | -1.50995244e+01 1.51849779e+01 2.33923427e+00 22 3.58534017e+00 -1.17753850e+01 -4.18645388e+00 | 3.58534017e+00 -1.17753850e+01 -4.18645388e+00 23 4.83995944e+00 1.65807362e+01 8.22013563e+00 | 4.83995944e+00 1.65807362e+01 8.22013563e+00 24 6.67422480e+00 -1.99903291e+01 -6.37291602e+00 | 6.67422480e+00 -1.99903291e+01 -6.37291602e+00 25 -1.50995244e+01 1.51849779e+01 2.33923427e+00 | -1.50995244e+01 1.51849779e+01 2.33923427e+00 26 3.58534017e+00 -1.17753850e+01 -4.18645388e+00 | 3.58534017e+00 -1.17753850e+01 -4.18645388e+00 27 4.83995944e+00 1.65807362e+01 8.22013563e+00 | 4.83995944e+00 1.65807362e+01 8.22013563e+00 28 6.67422480e+00 -1.99903291e+01 -6.37291602e+00 | 6.67422480e+00 -1.99903291e+01 -6.37291602e+00 29 -1.50995244e+01 1.51849779e+01 2.33923427e+00 | -1.50995244e+01 1.51849779e+01 2.33923427e+00 30 3.58534017e+00 -1.17753850e+01 -4.18645388e+00 | 3.58534017e+00 -1.17753850e+01 -4.18645388e+00 31 4.83995944e+00 1.65807362e+01 8.22013563e+00 | 4.83995944e+00 1.65807362e+01 8.22013563e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTF (Configuration in file "config-Cu-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)) = 23.58862060563161 2^p V(r_1,...,r_N) = 23.588620605631903 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 1.45267299e+01 2.02066113e+01 -1.61463750e+01 | 1.45267299e+01 2.02066113e+01 -1.61463750e+01 1 -1.88459859e+01 -1.00681101e+01 -1.55274014e+01 | -1.88459859e+01 -1.00681101e+01 -1.55274014e+01 2 -9.94763611e+00 -7.34498124e+00 1.05832100e+01 | -9.94763611e+00 -7.34498124e+00 1.05832100e+01 3 1.42668921e+01 -2.79351998e+00 2.10905665e+01 | 1.42668921e+01 -2.79351998e+00 2.10905665e+01 4 1.45267299e+01 2.02066113e+01 -1.61463750e+01 | 1.45267299e+01 2.02066113e+01 -1.61463750e+01 5 -1.88459859e+01 -1.00681101e+01 -1.55274014e+01 | -1.88459859e+01 -1.00681101e+01 -1.55274014e+01 6 -9.94763611e+00 -7.34498124e+00 1.05832100e+01 | -9.94763611e+00 -7.34498124e+00 1.05832100e+01 7 1.42668921e+01 -2.79351998e+00 2.10905665e+01 | 1.42668921e+01 -2.79351998e+00 2.10905665e+01 8 1.45267299e+01 2.02066113e+01 -1.61463750e+01 | 1.45267299e+01 2.02066113e+01 -1.61463750e+01 9 -1.88459859e+01 -1.00681101e+01 -1.55274014e+01 | -1.88459859e+01 -1.00681101e+01 -1.55274014e+01 10 -9.94763611e+00 -7.34498124e+00 1.05832100e+01 | -9.94763611e+00 -7.34498124e+00 1.05832100e+01 11 1.42668921e+01 -2.79351998e+00 2.10905665e+01 | 1.42668921e+01 -2.79351998e+00 2.10905665e+01 12 1.45267299e+01 2.02066113e+01 -1.61463750e+01 | 1.45267299e+01 2.02066113e+01 -1.61463750e+01 13 -1.88459859e+01 -1.00681101e+01 -1.55274014e+01 | -1.88459859e+01 -1.00681101e+01 -1.55274014e+01 14 -9.94763611e+00 -7.34498124e+00 1.05832100e+01 | -9.94763611e+00 -7.34498124e+00 1.05832100e+01 15 1.42668921e+01 -2.79351998e+00 2.10905665e+01 | 1.42668921e+01 -2.79351998e+00 2.10905665e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFT (Configuration in file "config-Cu-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)) = 16.353153095171855 2^p V(r_1,...,r_N) = 16.353153095171944 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.50788596e+00 -1.51641183e+01 -9.47353558e+00 | 8.50788596e+00 -1.51641183e+01 -9.47353558e+00 1 -1.24424382e+01 1.28248761e+01 -2.15737380e+00 | -1.24424382e+01 1.28248761e+01 -2.15737380e+00 2 -1.22833113e+01 -1.63906320e+01 5.16634441e+00 | -1.22833113e+01 -1.63906320e+01 5.16634441e+00 3 1.62178636e+01 1.87298743e+01 6.46456496e+00 | 1.62178636e+01 1.87298743e+01 6.46456496e+00 4 8.50788596e+00 -1.51641183e+01 -9.47353558e+00 | 8.50788596e+00 -1.51641183e+01 -9.47353558e+00 5 -1.24424382e+01 1.28248761e+01 -2.15737380e+00 | -1.24424382e+01 1.28248761e+01 -2.15737380e+00 6 -1.22833113e+01 -1.63906320e+01 5.16634441e+00 | -1.22833113e+01 -1.63906320e+01 5.16634441e+00 7 1.62178636e+01 1.87298743e+01 6.46456496e+00 | 1.62178636e+01 1.87298743e+01 6.46456496e+00 8 8.50788596e+00 -1.51641183e+01 -9.47353558e+00 | 8.50788596e+00 -1.51641183e+01 -9.47353558e+00 9 -1.24424382e+01 1.28248761e+01 -2.15737380e+00 | -1.24424382e+01 1.28248761e+01 -2.15737380e+00 10 -1.22833113e+01 -1.63906320e+01 5.16634441e+00 | -1.22833113e+01 -1.63906320e+01 5.16634441e+00 11 1.62178636e+01 1.87298743e+01 6.46456496e+00 | 1.62178636e+01 1.87298743e+01 6.46456496e+00 12 8.50788596e+00 -1.51641183e+01 -9.47353558e+00 | 8.50788596e+00 -1.51641183e+01 -9.47353558e+00 13 -1.24424382e+01 1.28248761e+01 -2.15737380e+00 | -1.24424382e+01 1.28248761e+01 -2.15737380e+00 14 -1.22833113e+01 -1.63906320e+01 5.16634441e+00 | -1.22833113e+01 -1.63906320e+01 5.16634441e+00 15 1.62178636e+01 1.87298743e+01 6.46456496e+00 | 1.62178636e+01 1.87298743e+01 6.46456496e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFF (Configuration in file "config-Cu-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)) = 5.015665641730329 2^p V(r_1,...,r_N) = 5.015665641730335 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.30073024e+00 -1.49633020e+01 -1.05123210e+01 | 8.30073024e+00 -1.49633020e+01 -1.05123210e+01 1 -1.00565222e+01 1.26046073e+01 -9.61059842e+00 | -1.00565222e+01 1.26046073e+01 -9.61059842e+00 2 -8.32952663e+00 -1.16103549e+01 9.77899200e+00 | -8.32952663e+00 -1.16103549e+01 9.77899200e+00 3 1.00853186e+01 1.39690497e+01 1.03439274e+01 | 1.00853186e+01 1.39690497e+01 1.03439274e+01 4 8.30073024e+00 -1.49633020e+01 -1.05123210e+01 | 8.30073024e+00 -1.49633020e+01 -1.05123210e+01 5 -1.00565222e+01 1.26046073e+01 -9.61059842e+00 | -1.00565222e+01 1.26046073e+01 -9.61059842e+00 6 -8.32952663e+00 -1.16103549e+01 9.77899200e+00 | -8.32952663e+00 -1.16103549e+01 9.77899200e+00 7 1.00853186e+01 1.39690497e+01 1.03439274e+01 | 1.00853186e+01 1.39690497e+01 1.03439274e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTT (Configuration in file "config-Cu-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)) = 16.62040482376564 2^p V(r_1,...,r_N) = 16.620404823765895 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 -1.16358361e+01 -1.76028934e-01 -4.20301047e+00 | -1.16358361e+01 -1.76028934e-01 -4.20301047e+00 1 1.18545636e+01 -1.25418624e+01 8.54981443e+00 | 1.18545636e+01 -1.25418624e+01 8.54981443e+00 2 1.30543404e+01 1.46488920e+01 -1.27617256e+01 | 1.30543404e+01 1.46488920e+01 -1.27617256e+01 3 -1.32730679e+01 -1.93100064e+00 8.41492163e+00 | -1.32730679e+01 -1.93100064e+00 8.41492163e+00 4 -1.16358361e+01 -1.76028934e-01 -4.20301047e+00 | -1.16358361e+01 -1.76028934e-01 -4.20301047e+00 5 1.18545636e+01 -1.25418624e+01 8.54981443e+00 | 1.18545636e+01 -1.25418624e+01 8.54981443e+00 6 1.30543404e+01 1.46488920e+01 -1.27617256e+01 | 1.30543404e+01 1.46488920e+01 -1.27617256e+01 7 -1.32730679e+01 -1.93100064e+00 8.41492163e+00 | -1.32730679e+01 -1.93100064e+00 8.41492163e+00 8 -1.16358361e+01 -1.76028934e-01 -4.20301047e+00 | -1.16358361e+01 -1.76028934e-01 -4.20301047e+00 9 1.18545636e+01 -1.25418624e+01 8.54981443e+00 | 1.18545636e+01 -1.25418624e+01 8.54981443e+00 10 1.30543404e+01 1.46488920e+01 -1.27617256e+01 | 1.30543404e+01 1.46488920e+01 -1.27617256e+01 11 -1.32730679e+01 -1.93100064e+00 8.41492163e+00 | -1.32730679e+01 -1.93100064e+00 8.41492163e+00 12 -1.16358361e+01 -1.76028934e-01 -4.20301047e+00 | -1.16358361e+01 -1.76028934e-01 -4.20301047e+00 13 1.18545636e+01 -1.25418624e+01 8.54981443e+00 | 1.18545636e+01 -1.25418624e+01 8.54981443e+00 14 1.30543404e+01 1.46488920e+01 -1.27617256e+01 | 1.30543404e+01 1.46488920e+01 -1.27617256e+01 15 -1.32730679e+01 -1.93100064e+00 8.41492163e+00 | -1.32730679e+01 -1.93100064e+00 8.41492163e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTF (Configuration in file "config-Cu-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)) = 9.599309918478246 2^p V(r_1,...,r_N) = 9.599309918478232 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 -1.85985654e+01 -1.94246746e+00 -1.53455914e+01 | -1.85985654e+01 -1.94246746e+00 -1.53455914e+01 1 1.13725068e+01 4.91180147e+00 -1.25410674e+01 | 1.13725068e+01 4.91180147e+00 -1.25410674e+01 2 1.91832623e+01 1.63394052e+00 1.71386956e+01 | 1.91832623e+01 1.63394052e+00 1.71386956e+01 3 -1.19572037e+01 -4.60327453e+00 1.07479633e+01 | -1.19572037e+01 -4.60327453e+00 1.07479633e+01 4 -1.85985654e+01 -1.94246746e+00 -1.53455914e+01 | -1.85985654e+01 -1.94246746e+00 -1.53455914e+01 5 1.13725068e+01 4.91180147e+00 -1.25410674e+01 | 1.13725068e+01 4.91180147e+00 -1.25410674e+01 6 1.91832623e+01 1.63394052e+00 1.71386956e+01 | 1.91832623e+01 1.63394052e+00 1.71386956e+01 7 -1.19572037e+01 -4.60327453e+00 1.07479633e+01 | -1.19572037e+01 -4.60327453e+00 1.07479633e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FFT (Configuration in file "config-Cu-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)) = 24.897074672408046 2^p V(r_1,...,r_N) = 24.897074672408056 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 -1.93002931e+01 -1.51460126e+01 1.13778268e+01 | -1.93002931e+01 -1.51460126e+01 1.13778268e+01 1 1.79605138e+01 1.53141809e+01 -1.09369899e+01 | 1.79605138e+01 1.53141809e+01 -1.09369899e+01 2 2.71258755e+01 -1.96601701e+01 -4.45653678e+00 | 2.71258755e+01 -1.96601701e+01 -4.45653678e+00 3 -2.57860962e+01 1.94920017e+01 4.01569995e+00 | -2.57860962e+01 1.94920017e+01 4.01569995e+00 4 -1.93002931e+01 -1.51460126e+01 1.13778268e+01 | -1.93002931e+01 -1.51460126e+01 1.13778268e+01 5 1.79605138e+01 1.53141809e+01 -1.09369899e+01 | 1.79605138e+01 1.53141809e+01 -1.09369899e+01 6 2.71258755e+01 -1.96601701e+01 -4.45653678e+00 | 2.71258755e+01 -1.96601701e+01 -4.45653678e+00 7 -2.57860962e+01 1.94920017e+01 4.01569995e+00 | -2.57860962e+01 1.94920017e+01 4.01569995e+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)) = -23.40233359605727 2^p V(r_1,...,r_N) = -23.402333596062654 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.27921637e+00 -1.73091292e+01 -2.10910659e+01 | -8.27921637e+00 -1.73091292e+01 -2.10910659e+01 1 1.02353951e+01 3.91159098e+00 -1.67605405e+01 | 1.02353951e+01 3.91159098e+00 -1.67605405e+01 2 8.57929267e+00 -4.06274213e+00 1.38334838e+01 | 8.57929267e+00 -4.06274213e+00 1.38334838e+01 3 -1.05354714e+01 1.74602803e+01 2.40181227e+01 | -1.05354714e+01 1.74602803e+01 2.40181227e+01 4 -8.27921637e+00 -1.73091292e+01 -2.10910659e+01 | -8.27921637e+00 -1.73091292e+01 -2.10910659e+01 5 1.02353951e+01 3.91159098e+00 -1.67605405e+01 | 1.02353951e+01 3.91159098e+00 -1.67605405e+01 6 8.57929267e+00 -4.06274213e+00 1.38334838e+01 | 8.57929267e+00 -4.06274213e+00 1.38334838e+01 7 -1.05354714e+01 1.74602803e+01 2.40181227e+01 | -1.05354714e+01 1.74602803e+01 2.40181227e+01 8 -8.27921637e+00 -1.73091292e+01 -2.10910659e+01 | -8.27921637e+00 -1.73091292e+01 -2.10910659e+01 9 1.02353951e+01 3.91159098e+00 -1.67605405e+01 | 1.02353951e+01 3.91159098e+00 -1.67605405e+01 10 8.57929267e+00 -4.06274213e+00 1.38334838e+01 | 8.57929267e+00 -4.06274213e+00 1.38334838e+01 11 -1.05354714e+01 1.74602803e+01 2.40181227e+01 | -1.05354714e+01 1.74602803e+01 2.40181227e+01 12 -8.27921637e+00 -1.73091292e+01 -2.10910659e+01 | -8.27921637e+00 -1.73091292e+01 -2.10910659e+01 13 1.02353951e+01 3.91159098e+00 -1.67605405e+01 | 1.02353951e+01 3.91159098e+00 -1.67605405e+01 14 8.57929267e+00 -4.06274213e+00 1.38334838e+01 | 8.57929267e+00 -4.06274213e+00 1.38334838e+01 15 -1.05354714e+01 1.74602803e+01 2.40181227e+01 | -1.05354714e+01 1.74602803e+01 2.40181227e+01 16 -8.27921637e+00 -1.73091292e+01 -2.10910659e+01 | -8.27921637e+00 -1.73091292e+01 -2.10910659e+01 17 1.02353951e+01 3.91159098e+00 -1.67605405e+01 | 1.02353951e+01 3.91159098e+00 -1.67605405e+01 18 8.57929267e+00 -4.06274213e+00 1.38334838e+01 | 8.57929267e+00 -4.06274213e+00 1.38334838e+01 19 -1.05354714e+01 1.74602803e+01 2.40181227e+01 | -1.05354714e+01 1.74602803e+01 2.40181227e+01 20 -8.27921637e+00 -1.73091292e+01 -2.10910659e+01 | -8.27921637e+00 -1.73091292e+01 -2.10910659e+01 21 1.02353951e+01 3.91159098e+00 -1.67605405e+01 | 1.02353951e+01 3.91159098e+00 -1.67605405e+01 22 8.57929267e+00 -4.06274213e+00 1.38334838e+01 | 8.57929267e+00 -4.06274213e+00 1.38334838e+01 23 -1.05354714e+01 1.74602803e+01 2.40181227e+01 | -1.05354714e+01 1.74602803e+01 2.40181227e+01 24 -8.27921637e+00 -1.73091292e+01 -2.10910659e+01 | -8.27921637e+00 -1.73091292e+01 -2.10910659e+01 25 1.02353951e+01 3.91159098e+00 -1.67605405e+01 | 1.02353951e+01 3.91159098e+00 -1.67605405e+01 26 8.57929267e+00 -4.06274213e+00 1.38334838e+01 | 8.57929267e+00 -4.06274213e+00 1.38334838e+01 27 -1.05354714e+01 1.74602803e+01 2.40181227e+01 | -1.05354714e+01 1.74602803e+01 2.40181227e+01 28 -8.27921637e+00 -1.73091292e+01 -2.10910659e+01 | -8.27921637e+00 -1.73091292e+01 -2.10910659e+01 29 1.02353951e+01 3.91159098e+00 -1.67605405e+01 | 1.02353951e+01 3.91159098e+00 -1.67605405e+01 30 8.57929267e+00 -4.06274213e+00 1.38334838e+01 | 8.57929267e+00 -4.06274213e+00 1.38334838e+01 31 -1.05354714e+01 1.74602803e+01 2.40181227e+01 | -1.05354714e+01 1.74602803e+01 2.40181227e+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)) = 47.04169374147453 2^p V(r_1,...,r_N) = 47.04169374147424 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 -1.59290096e+01 3.21980799e+01 -3.87036090e+01 | -1.59290096e+01 3.21980799e+01 -3.87036090e+01 1 1.50499516e+01 -1.31490181e+01 -1.61266397e+01 | 1.50499516e+01 -1.31490181e+01 -1.61266397e+01 2 1.94889366e+01 1.55022616e+01 1.91416036e+01 | 1.94889366e+01 1.55022616e+01 1.91416036e+01 3 -1.86098786e+01 -3.45513234e+01 3.56886451e+01 | -1.86098786e+01 -3.45513234e+01 3.56886451e+01 4 -1.59290096e+01 3.21980799e+01 -3.87036090e+01 | -1.59290096e+01 3.21980799e+01 -3.87036090e+01 5 1.50499516e+01 -1.31490181e+01 -1.61266397e+01 | 1.50499516e+01 -1.31490181e+01 -1.61266397e+01 6 1.94889366e+01 1.55022616e+01 1.91416036e+01 | 1.94889366e+01 1.55022616e+01 1.91416036e+01 7 -1.86098786e+01 -3.45513234e+01 3.56886451e+01 | -1.86098786e+01 -3.45513234e+01 3.56886451e+01 8 -1.59290096e+01 3.21980799e+01 -3.87036090e+01 | -1.59290096e+01 3.21980799e+01 -3.87036090e+01 9 1.50499516e+01 -1.31490181e+01 -1.61266397e+01 | 1.50499516e+01 -1.31490181e+01 -1.61266397e+01 10 1.94889366e+01 1.55022616e+01 1.91416036e+01 | 1.94889366e+01 1.55022616e+01 1.91416036e+01 11 -1.86098786e+01 -3.45513234e+01 3.56886451e+01 | -1.86098786e+01 -3.45513234e+01 3.56886451e+01 12 -1.59290096e+01 3.21980799e+01 -3.87036090e+01 | -1.59290096e+01 3.21980799e+01 -3.87036090e+01 13 1.50499516e+01 -1.31490181e+01 -1.61266397e+01 | 1.50499516e+01 -1.31490181e+01 -1.61266397e+01 14 1.94889366e+01 1.55022616e+01 1.91416036e+01 | 1.94889366e+01 1.55022616e+01 1.91416036e+01 15 -1.86098786e+01 -3.45513234e+01 3.56886451e+01 | -1.86098786e+01 -3.45513234e+01 3.56886451e+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)) = 24.21751313107324 2^p V(r_1,...,r_N) = 24.21751313107243 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 -1.32327028e+01 -1.29943037e+01 -1.07643717e+01 | -1.32327028e+01 -1.29943037e+01 -1.07643717e+01 1 -1.06621580e+00 2.38600223e+01 -2.41298746e+01 | -1.06621580e+00 2.38600223e+01 -2.41298746e+01 2 1.16362306e+01 -2.55958496e+01 2.30219980e+01 | 1.16362306e+01 -2.55958496e+01 2.30219980e+01 3 2.66268800e+00 1.47301309e+01 1.18722483e+01 | 2.66268800e+00 1.47301309e+01 1.18722483e+01 4 -1.32327028e+01 -1.29943037e+01 -1.07643717e+01 | -1.32327028e+01 -1.29943037e+01 -1.07643717e+01 5 -1.06621580e+00 2.38600223e+01 -2.41298746e+01 | -1.06621580e+00 2.38600223e+01 -2.41298746e+01 6 1.16362306e+01 -2.55958496e+01 2.30219980e+01 | 1.16362306e+01 -2.55958496e+01 2.30219980e+01 7 2.66268800e+00 1.47301309e+01 1.18722483e+01 | 2.66268800e+00 1.47301309e+01 1.18722483e+01 8 -1.32327028e+01 -1.29943037e+01 -1.07643717e+01 | -1.32327028e+01 -1.29943037e+01 -1.07643717e+01 9 -1.06621580e+00 2.38600223e+01 -2.41298746e+01 | -1.06621580e+00 2.38600223e+01 -2.41298746e+01 10 1.16362306e+01 -2.55958496e+01 2.30219980e+01 | 1.16362306e+01 -2.55958496e+01 2.30219980e+01 11 2.66268800e+00 1.47301309e+01 1.18722483e+01 | 2.66268800e+00 1.47301309e+01 1.18722483e+01 12 -1.32327028e+01 -1.29943037e+01 -1.07643717e+01 | -1.32327028e+01 -1.29943037e+01 -1.07643717e+01 13 -1.06621580e+00 2.38600223e+01 -2.41298746e+01 | -1.06621580e+00 2.38600223e+01 -2.41298746e+01 14 1.16362306e+01 -2.55958496e+01 2.30219980e+01 | 1.16362306e+01 -2.55958496e+01 2.30219980e+01 15 2.66268800e+00 1.47301309e+01 1.18722483e+01 | 2.66268800e+00 1.47301309e+01 1.18722483e+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)) = 3.3184768481483156 2^p V(r_1,...,r_N) = 3.3184768481483267 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 -1.61868330e+00 -9.92354242e+00 -1.19772816e+01 | -1.61868330e+00 -9.92354242e+00 -1.19772816e+01 1 -8.25065038e-01 4.60183000e+00 -4.97981673e+00 | -8.25065038e-01 4.60183000e+00 -4.97981673e+00 2 -1.07538356e+01 -1.60694543e+01 8.92622225e+00 | -1.07538356e+01 -1.60694543e+01 8.92622225e+00 3 1.31975839e+01 2.13911667e+01 8.03087607e+00 | 1.31975839e+01 2.13911667e+01 8.03087607e+00 4 -1.61868330e+00 -9.92354242e+00 -1.19772816e+01 | -1.61868330e+00 -9.92354242e+00 -1.19772816e+01 5 -8.25065038e-01 4.60183000e+00 -4.97981673e+00 | -8.25065038e-01 4.60183000e+00 -4.97981673e+00 6 -1.07538356e+01 -1.60694543e+01 8.92622225e+00 | -1.07538356e+01 -1.60694543e+01 8.92622225e+00 7 1.31975839e+01 2.13911667e+01 8.03087607e+00 | 1.31975839e+01 2.13911667e+01 8.03087607e+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)) = 90.00383475184373 2^p V(r_1,...,r_N) = 90.00383475184285 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 -3.67383401e+01 -6.59769861e+00 3.05453532e+01 | -3.67383401e+01 -6.59769861e+00 3.05453532e+01 1 2.36128104e+01 1.75201352e+01 -2.70843037e-01 | 2.36128104e+01 1.75201352e+01 -2.70843037e-01 2 3.98203628e+01 -1.35618547e+01 -2.19120680e+01 | 3.98203628e+01 -1.35618547e+01 -2.19120680e+01 3 -2.66948331e+01 2.63941809e+00 -8.36244209e+00 | -2.66948331e+01 2.63941809e+00 -8.36244209e+00 4 -3.67383401e+01 -6.59769861e+00 3.05453532e+01 | -3.67383401e+01 -6.59769861e+00 3.05453532e+01 5 2.36128104e+01 1.75201352e+01 -2.70843037e-01 | 2.36128104e+01 1.75201352e+01 -2.70843037e-01 6 3.98203628e+01 -1.35618547e+01 -2.19120680e+01 | 3.98203628e+01 -1.35618547e+01 -2.19120680e+01 7 -2.66948331e+01 2.63941809e+00 -8.36244209e+00 | -2.66948331e+01 2.63941809e+00 -8.36244209e+00 8 -3.67383401e+01 -6.59769861e+00 3.05453532e+01 | -3.67383401e+01 -6.59769861e+00 3.05453532e+01 9 2.36128104e+01 1.75201352e+01 -2.70843037e-01 | 2.36128104e+01 1.75201352e+01 -2.70843037e-01 10 3.98203628e+01 -1.35618547e+01 -2.19120680e+01 | 3.98203628e+01 -1.35618547e+01 -2.19120680e+01 11 -2.66948331e+01 2.63941809e+00 -8.36244209e+00 | -2.66948331e+01 2.63941809e+00 -8.36244209e+00 12 -3.67383401e+01 -6.59769861e+00 3.05453532e+01 | -3.67383401e+01 -6.59769861e+00 3.05453532e+01 13 2.36128104e+01 1.75201352e+01 -2.70843037e-01 | 2.36128104e+01 1.75201352e+01 -2.70843037e-01 14 3.98203628e+01 -1.35618547e+01 -2.19120680e+01 | 3.98203628e+01 -1.35618547e+01 -2.19120680e+01 15 -2.66948331e+01 2.63941809e+00 -8.36244209e+00 | -2.66948331e+01 2.63941809e+00 -8.36244209e+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)) = 14.244240614549865 2^p V(r_1,...,r_N) = 14.244240614549911 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 -2.62358817e+01 4.34157875e+00 -1.79739080e+01 | -2.62358817e+01 4.34157875e+00 -1.79739080e+01 1 9.68017598e+00 -1.04894594e+01 -1.79763109e+01 | 9.68017598e+00 -1.04894594e+01 -1.79763109e+01 2 2.62244476e+01 1.09986173e+01 2.42499599e+01 | 2.62244476e+01 1.09986173e+01 2.42499599e+01 3 -9.66874186e+00 -4.85073661e+00 1.17002590e+01 | -9.66874186e+00 -4.85073661e+00 1.17002590e+01 4 -2.62358817e+01 4.34157875e+00 -1.79739080e+01 | -2.62358817e+01 4.34157875e+00 -1.79739080e+01 5 9.68017598e+00 -1.04894594e+01 -1.79763109e+01 | 9.68017598e+00 -1.04894594e+01 -1.79763109e+01 6 2.62244476e+01 1.09986173e+01 2.42499599e+01 | 2.62244476e+01 1.09986173e+01 2.42499599e+01 7 -9.66874186e+00 -4.85073661e+00 1.17002590e+01 | -9.66874186e+00 -4.85073661e+00 1.17002590e+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)) = 12.840718168439901 2^p V(r_1,...,r_N) = 12.840718168439908 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 -1.83147301e+01 -2.45733993e+01 -5.05752789e+00 | -1.83147301e+01 -2.45733993e+01 -5.05752789e+00 1 1.70593317e+01 2.33792830e+01 -8.11235125e+00 | 1.70593317e+01 2.33792830e+01 -8.11235125e+00 2 9.81461273e+00 -1.30714875e+01 1.12187185e+01 | 9.81461273e+00 -1.30714875e+01 1.12187185e+01 3 -8.55921430e+00 1.42656038e+01 1.95116067e+00 | -8.55921430e+00 1.42656038e+01 1.95116067e+00 4 -1.83147301e+01 -2.45733993e+01 -5.05752789e+00 | -1.83147301e+01 -2.45733993e+01 -5.05752789e+00 5 1.70593317e+01 2.33792830e+01 -8.11235125e+00 | 1.70593317e+01 2.33792830e+01 -8.11235125e+00 6 9.81461273e+00 -1.30714875e+01 1.12187185e+01 | 9.81461273e+00 -1.30714875e+01 1.12187185e+01 7 -8.55921430e+00 1.42656038e+01 1.95116067e+00 | -8.55921430e+00 1.42656038e+01 1.95116067e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Ni, PBC = TTT (Configuration in file "config-CuNi-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)) = 8.138409150647664 2^p V(r_1,...,r_N) = 8.138409150646584 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 -1.72633519e+01 -1.14654277e+01 -5.46659453e+00 | -1.72633519e+01 -1.14654277e+01 -5.46659453e+00 1 2.39785413e+01 6.35900580e+00 -1.10271714e+01 | 2.39785413e+01 6.35900580e+00 -1.10271714e+01 2 1.03922202e+01 8.41304754e+00 4.54805828e+00 | 1.03922202e+01 8.41304754e+00 4.54805828e+00 3 -1.71074096e+01 -3.30662566e+00 1.19457077e+01 | -1.71074096e+01 -3.30662566e+00 1.19457077e+01 4 -1.72633519e+01 -1.14654277e+01 -5.46659453e+00 | -1.72633519e+01 -1.14654277e+01 -5.46659453e+00 5 2.39785413e+01 6.35900580e+00 -1.10271714e+01 | 2.39785413e+01 6.35900580e+00 -1.10271714e+01 6 1.03922202e+01 8.41304754e+00 4.54805828e+00 | 1.03922202e+01 8.41304754e+00 4.54805828e+00 7 -1.71074096e+01 -3.30662566e+00 1.19457077e+01 | -1.71074096e+01 -3.30662566e+00 1.19457077e+01 8 -1.72633519e+01 -1.14654277e+01 -5.46659453e+00 | -1.72633519e+01 -1.14654277e+01 -5.46659453e+00 9 2.39785413e+01 6.35900580e+00 -1.10271714e+01 | 2.39785413e+01 6.35900580e+00 -1.10271714e+01 10 1.03922202e+01 8.41304754e+00 4.54805828e+00 | 1.03922202e+01 8.41304754e+00 4.54805828e+00 11 -1.71074096e+01 -3.30662566e+00 1.19457077e+01 | -1.71074096e+01 -3.30662566e+00 1.19457077e+01 12 -1.72633519e+01 -1.14654277e+01 -5.46659453e+00 | -1.72633519e+01 -1.14654277e+01 -5.46659453e+00 13 2.39785413e+01 6.35900580e+00 -1.10271714e+01 | 2.39785413e+01 6.35900580e+00 -1.10271714e+01 14 1.03922202e+01 8.41304754e+00 4.54805828e+00 | 1.03922202e+01 8.41304754e+00 4.54805828e+00 15 -1.71074096e+01 -3.30662566e+00 1.19457077e+01 | -1.71074096e+01 -3.30662566e+00 1.19457077e+01 16 -1.72633519e+01 -1.14654277e+01 -5.46659453e+00 | -1.72633519e+01 -1.14654277e+01 -5.46659453e+00 17 2.39785413e+01 6.35900580e+00 -1.10271714e+01 | 2.39785413e+01 6.35900580e+00 -1.10271714e+01 18 1.03922202e+01 8.41304754e+00 4.54805828e+00 | 1.03922202e+01 8.41304754e+00 4.54805828e+00 19 -1.71074096e+01 -3.30662566e+00 1.19457077e+01 | -1.71074096e+01 -3.30662566e+00 1.19457077e+01 20 -1.72633519e+01 -1.14654277e+01 -5.46659453e+00 | -1.72633519e+01 -1.14654277e+01 -5.46659453e+00 21 2.39785413e+01 6.35900580e+00 -1.10271714e+01 | 2.39785413e+01 6.35900580e+00 -1.10271714e+01 22 1.03922202e+01 8.41304754e+00 4.54805828e+00 | 1.03922202e+01 8.41304754e+00 4.54805828e+00 23 -1.71074096e+01 -3.30662566e+00 1.19457077e+01 | -1.71074096e+01 -3.30662566e+00 1.19457077e+01 24 -1.72633519e+01 -1.14654277e+01 -5.46659453e+00 | -1.72633519e+01 -1.14654277e+01 -5.46659453e+00 25 2.39785413e+01 6.35900580e+00 -1.10271714e+01 | 2.39785413e+01 6.35900580e+00 -1.10271714e+01 26 1.03922202e+01 8.41304754e+00 4.54805828e+00 | 1.03922202e+01 8.41304754e+00 4.54805828e+00 27 -1.71074096e+01 -3.30662566e+00 1.19457077e+01 | -1.71074096e+01 -3.30662566e+00 1.19457077e+01 28 -1.72633519e+01 -1.14654277e+01 -5.46659453e+00 | -1.72633519e+01 -1.14654277e+01 -5.46659453e+00 29 2.39785413e+01 6.35900580e+00 -1.10271714e+01 | 2.39785413e+01 6.35900580e+00 -1.10271714e+01 30 1.03922202e+01 8.41304754e+00 4.54805828e+00 | 1.03922202e+01 8.41304754e+00 4.54805828e+00 31 -1.71074096e+01 -3.30662566e+00 1.19457077e+01 | -1.71074096e+01 -3.30662566e+00 1.19457077e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Ni, PBC = TTF (Configuration in file "config-CuNi-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)) = 15.628808645844861 2^p V(r_1,...,r_N) = 15.628808645844602 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 1.09106841e+01 8.23352232e+00 -1.31710523e+01 | 1.09106841e+01 8.23352232e+00 -1.31710523e+01 1 -2.57245846e+01 -4.66448741e+00 -2.15023318e+01 | -2.57245846e+01 -4.66448741e+00 -2.15023318e+01 2 -5.07314628e+00 -2.00559789e+00 7.53174365e+00 | -5.07314628e+00 -2.00559789e+00 7.53174365e+00 3 1.98870468e+01 -1.56343702e+00 2.71416404e+01 | 1.98870468e+01 -1.56343702e+00 2.71416404e+01 4 1.09106841e+01 8.23352232e+00 -1.31710523e+01 | 1.09106841e+01 8.23352232e+00 -1.31710523e+01 5 -2.57245846e+01 -4.66448741e+00 -2.15023318e+01 | -2.57245846e+01 -4.66448741e+00 -2.15023318e+01 6 -5.07314628e+00 -2.00559789e+00 7.53174365e+00 | -5.07314628e+00 -2.00559789e+00 7.53174365e+00 7 1.98870468e+01 -1.56343702e+00 2.71416404e+01 | 1.98870468e+01 -1.56343702e+00 2.71416404e+01 8 1.09106841e+01 8.23352232e+00 -1.31710523e+01 | 1.09106841e+01 8.23352232e+00 -1.31710523e+01 9 -2.57245846e+01 -4.66448741e+00 -2.15023318e+01 | -2.57245846e+01 -4.66448741e+00 -2.15023318e+01 10 -5.07314628e+00 -2.00559789e+00 7.53174365e+00 | -5.07314628e+00 -2.00559789e+00 7.53174365e+00 11 1.98870468e+01 -1.56343702e+00 2.71416404e+01 | 1.98870468e+01 -1.56343702e+00 2.71416404e+01 12 1.09106841e+01 8.23352232e+00 -1.31710523e+01 | 1.09106841e+01 8.23352232e+00 -1.31710523e+01 13 -2.57245846e+01 -4.66448741e+00 -2.15023318e+01 | -2.57245846e+01 -4.66448741e+00 -2.15023318e+01 14 -5.07314628e+00 -2.00559789e+00 7.53174365e+00 | -5.07314628e+00 -2.00559789e+00 7.53174365e+00 15 1.98870468e+01 -1.56343702e+00 2.71416404e+01 | 1.98870468e+01 -1.56343702e+00 2.71416404e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Ni, PBC = TFT (Configuration in file "config-CuNi-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)) = -0.5788207467416783 2^p V(r_1,...,r_N) = -0.578820746741498 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.28017342e+00 -1.08793229e+01 -1.18692575e+01 | 8.28017342e+00 -1.08793229e+01 -1.18692575e+01 1 1.84252526e+00 1.11758166e+01 -2.58224143e+00 | 1.84252526e+00 1.11758166e+01 -2.58224143e+00 2 -5.19365694e+00 -1.27046977e+01 1.23899560e+01 | -5.19365694e+00 -1.27046977e+01 1.23899560e+01 3 -4.92904174e+00 1.24082041e+01 2.06154294e+00 | -4.92904174e+00 1.24082041e+01 2.06154294e+00 4 8.28017342e+00 -1.08793229e+01 -1.18692575e+01 | 8.28017342e+00 -1.08793229e+01 -1.18692575e+01 5 1.84252526e+00 1.11758166e+01 -2.58224143e+00 | 1.84252526e+00 1.11758166e+01 -2.58224143e+00 6 -5.19365694e+00 -1.27046977e+01 1.23899560e+01 | -5.19365694e+00 -1.27046977e+01 1.23899560e+01 7 -4.92904174e+00 1.24082041e+01 2.06154294e+00 | -4.92904174e+00 1.24082041e+01 2.06154294e+00 8 8.28017342e+00 -1.08793229e+01 -1.18692575e+01 | 8.28017342e+00 -1.08793229e+01 -1.18692575e+01 9 1.84252526e+00 1.11758166e+01 -2.58224143e+00 | 1.84252526e+00 1.11758166e+01 -2.58224143e+00 10 -5.19365694e+00 -1.27046977e+01 1.23899560e+01 | -5.19365694e+00 -1.27046977e+01 1.23899560e+01 11 -4.92904174e+00 1.24082041e+01 2.06154294e+00 | -4.92904174e+00 1.24082041e+01 2.06154294e+00 12 8.28017342e+00 -1.08793229e+01 -1.18692575e+01 | 8.28017342e+00 -1.08793229e+01 -1.18692575e+01 13 1.84252526e+00 1.11758166e+01 -2.58224143e+00 | 1.84252526e+00 1.11758166e+01 -2.58224143e+00 14 -5.19365694e+00 -1.27046977e+01 1.23899560e+01 | -5.19365694e+00 -1.27046977e+01 1.23899560e+01 15 -4.92904174e+00 1.24082041e+01 2.06154294e+00 | -4.92904174e+00 1.24082041e+01 2.06154294e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Ni, PBC = TFF (Configuration in file "config-CuNi-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)) = 19.563416339263792 2^p V(r_1,...,r_N) = 19.563416339263785 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.97350596e+00 -1.49824059e+01 -2.76811922e+01 | -8.97350596e+00 -1.49824059e+01 -2.76811922e+01 1 7.30097963e-01 1.12978874e+01 -8.88474690e+00 | 7.30097963e-01 1.12978874e+01 -8.88474690e+00 2 7.17505700e+00 -1.78334720e+01 1.62859307e+01 | 7.17505700e+00 -1.78334720e+01 1.62859307e+01 3 1.06835100e+00 2.15179905e+01 2.02800084e+01 | 1.06835100e+00 2.15179905e+01 2.02800084e+01 4 -8.97350596e+00 -1.49824059e+01 -2.76811922e+01 | -8.97350596e+00 -1.49824059e+01 -2.76811922e+01 5 7.30097963e-01 1.12978874e+01 -8.88474690e+00 | 7.30097963e-01 1.12978874e+01 -8.88474690e+00 6 7.17505700e+00 -1.78334720e+01 1.62859307e+01 | 7.17505700e+00 -1.78334720e+01 1.62859307e+01 7 1.06835100e+00 2.15179905e+01 2.02800084e+01 | 1.06835100e+00 2.15179905e+01 2.02800084e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Ni, PBC = FTT (Configuration in file "config-CuNi-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)) = -2.348271983548387 2^p V(r_1,...,r_N) = -2.3482719835486137 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 -1.20129784e+01 -6.69798031e+00 -5.66473015e+00 | -1.20129784e+01 -6.69798031e+00 -5.66473015e+00 1 1.49585402e+01 -3.08904117e+00 4.06604208e+00 | 1.49585402e+01 -3.08904117e+00 4.06604208e+00 2 1.12949861e+01 4.99828944e+00 4.34839901e+00 | 1.12949861e+01 4.99828944e+00 4.34839901e+00 3 -1.42405479e+01 4.78873204e+00 -2.74971094e+00 | -1.42405479e+01 4.78873204e+00 -2.74971094e+00 4 -1.20129784e+01 -6.69798031e+00 -5.66473015e+00 | -1.20129784e+01 -6.69798031e+00 -5.66473015e+00 5 1.49585402e+01 -3.08904117e+00 4.06604208e+00 | 1.49585402e+01 -3.08904117e+00 4.06604208e+00 6 1.12949861e+01 4.99828944e+00 4.34839901e+00 | 1.12949861e+01 4.99828944e+00 4.34839901e+00 7 -1.42405479e+01 4.78873204e+00 -2.74971094e+00 | -1.42405479e+01 4.78873204e+00 -2.74971094e+00 8 -1.20129784e+01 -6.69798031e+00 -5.66473015e+00 | -1.20129784e+01 -6.69798031e+00 -5.66473015e+00 9 1.49585402e+01 -3.08904117e+00 4.06604208e+00 | 1.49585402e+01 -3.08904117e+00 4.06604208e+00 10 1.12949861e+01 4.99828944e+00 4.34839901e+00 | 1.12949861e+01 4.99828944e+00 4.34839901e+00 11 -1.42405479e+01 4.78873204e+00 -2.74971094e+00 | -1.42405479e+01 4.78873204e+00 -2.74971094e+00 12 -1.20129784e+01 -6.69798031e+00 -5.66473015e+00 | -1.20129784e+01 -6.69798031e+00 -5.66473015e+00 13 1.49585402e+01 -3.08904117e+00 4.06604208e+00 | 1.49585402e+01 -3.08904117e+00 4.06604208e+00 14 1.12949861e+01 4.99828944e+00 4.34839901e+00 | 1.12949861e+01 4.99828944e+00 4.34839901e+00 15 -1.42405479e+01 4.78873204e+00 -2.74971094e+00 | -1.42405479e+01 4.78873204e+00 -2.74971094e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Ni, PBC = FTF (Configuration in file "config-CuNi-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)) = 3.878763445982819 2^p V(r_1,...,r_N) = 3.8787634459828397 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 -1.60983330e+01 3.69051238e+00 -1.18708431e+01 | -1.60983330e+01 3.69051238e+00 -1.18708431e+01 1 1.17368223e+01 -2.61664078e+00 -7.79772226e+00 | 1.17368223e+01 -2.61664078e+00 -7.79772226e+00 2 1.53720540e+01 -6.02767054e+00 1.38099132e+01 | 1.53720540e+01 -6.02767054e+00 1.38099132e+01 3 -1.10105433e+01 4.95379894e+00 5.85865212e+00 | -1.10105433e+01 4.95379894e+00 5.85865212e+00 4 -1.60983330e+01 3.69051238e+00 -1.18708431e+01 | -1.60983330e+01 3.69051238e+00 -1.18708431e+01 5 1.17368223e+01 -2.61664078e+00 -7.79772226e+00 | 1.17368223e+01 -2.61664078e+00 -7.79772226e+00 6 1.53720540e+01 -6.02767054e+00 1.38099132e+01 | 1.53720540e+01 -6.02767054e+00 1.38099132e+01 7 -1.10105433e+01 4.95379894e+00 5.85865212e+00 | -1.10105433e+01 4.95379894e+00 5.85865212e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Ni, PBC = FFT (Configuration in file "config-CuNi-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)) = 46.95965890904826 2^p V(r_1,...,r_N) = 46.95965890904828 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 -2.96057418e+01 -2.85909111e+01 -6.46328283e+00 | -2.96057418e+01 -2.85909111e+01 -6.46328283e+00 1 2.69421206e+01 2.82747913e+01 -7.56752415e+00 | 2.69421206e+01 2.82747913e+01 -7.56752415e+00 2 3.91653095e+01 -3.63062254e+01 9.45377570e+00 | 3.91653095e+01 -3.63062254e+01 9.45377570e+00 3 -3.65016883e+01 3.66223453e+01 4.57703128e+00 | -3.65016883e+01 3.66223453e+01 4.57703128e+00 4 -2.96057418e+01 -2.85909111e+01 -6.46328283e+00 | -2.96057418e+01 -2.85909111e+01 -6.46328283e+00 5 2.69421206e+01 2.82747913e+01 -7.56752415e+00 | 2.69421206e+01 2.82747913e+01 -7.56752415e+00 6 3.91653095e+01 -3.63062254e+01 9.45377570e+00 | 3.91653095e+01 -3.63062254e+01 9.45377570e+00 7 -3.65016883e+01 3.66223453e+01 4.57703128e+00 | -3.65016883e+01 3.66223453e+01 4.57703128e+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.