Model Extended KIM ID = === Verification check vc-periodicity-support start (2022-11-30 10:14:21) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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) = 29.44222266753358 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) = 23.588620605631874 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) = 16.35315309517192 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) = 5.015665641730323 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) = 16.620404823765938 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) = 9.599309918478246 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) = 24.89707467240807 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) = -23.402333596062796 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) = 47.04169374147425 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) = 24.217513131072405 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) = 90.0038347518428 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) = 12.840718168439922 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) = 8.13840915064677 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) = 15.628808645844677 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) = -0.578820746741548 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) = 19.56341633926378 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) = -2.348271983548611 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) = 3.878763445982852 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) = 46.95965890904831 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. === Verification check vc-periodicity-support end (2022-11-30 10:14:23) ===