Model Extended KIM ID = === Verification check vc-periodicity-support start (2022-11-30 10:14:20) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000 Supported species : Cr Fe Ni random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TTT (Configuration in file "config-Cr-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)) = 96.87944120085218 2^p V(r_1,...,r_N) = 96.87944120085243 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 3.37250329e+01 -3.53983797e+01 -5.97686004e+00 | 3.37250329e+01 -3.53983797e+01 -5.97686004e+00 1 -5.77627386e+01 3.22222609e+01 -2.83078659e+01 | -5.77627386e+01 3.22222609e+01 -2.83078659e+01 2 -5.27729141e+00 -6.95443481e+00 3.00543117e+00 | -5.27729141e+00 -6.95443481e+00 3.00543117e+00 3 2.93149971e+01 1.01305537e+01 3.12792948e+01 | 2.93149971e+01 1.01305537e+01 3.12792948e+01 4 3.37250329e+01 -3.53983797e+01 -5.97686004e+00 | 3.37250329e+01 -3.53983797e+01 -5.97686004e+00 5 -5.77627386e+01 3.22222609e+01 -2.83078659e+01 | -5.77627386e+01 3.22222609e+01 -2.83078659e+01 6 -5.27729141e+00 -6.95443481e+00 3.00543117e+00 | -5.27729141e+00 -6.95443481e+00 3.00543117e+00 7 2.93149971e+01 1.01305537e+01 3.12792948e+01 | 2.93149971e+01 1.01305537e+01 3.12792948e+01 8 3.37250329e+01 -3.53983797e+01 -5.97686004e+00 | 3.37250329e+01 -3.53983797e+01 -5.97686004e+00 9 -5.77627386e+01 3.22222609e+01 -2.83078659e+01 | -5.77627386e+01 3.22222609e+01 -2.83078659e+01 10 -5.27729141e+00 -6.95443481e+00 3.00543117e+00 | -5.27729141e+00 -6.95443481e+00 3.00543117e+00 11 2.93149971e+01 1.01305537e+01 3.12792948e+01 | 2.93149971e+01 1.01305537e+01 3.12792948e+01 12 3.37250329e+01 -3.53983797e+01 -5.97686004e+00 | 3.37250329e+01 -3.53983797e+01 -5.97686004e+00 13 -5.77627386e+01 3.22222609e+01 -2.83078659e+01 | -5.77627386e+01 3.22222609e+01 -2.83078659e+01 14 -5.27729141e+00 -6.95443481e+00 3.00543117e+00 | -5.27729141e+00 -6.95443481e+00 3.00543117e+00 15 2.93149971e+01 1.01305537e+01 3.12792948e+01 | 2.93149971e+01 1.01305537e+01 3.12792948e+01 16 3.37250329e+01 -3.53983797e+01 -5.97686004e+00 | 3.37250329e+01 -3.53983797e+01 -5.97686004e+00 17 -5.77627386e+01 3.22222609e+01 -2.83078659e+01 | -5.77627386e+01 3.22222609e+01 -2.83078659e+01 18 -5.27729141e+00 -6.95443481e+00 3.00543117e+00 | -5.27729141e+00 -6.95443481e+00 3.00543117e+00 19 2.93149971e+01 1.01305537e+01 3.12792948e+01 | 2.93149971e+01 1.01305537e+01 3.12792948e+01 20 3.37250329e+01 -3.53983797e+01 -5.97686004e+00 | 3.37250329e+01 -3.53983797e+01 -5.97686004e+00 21 -5.77627386e+01 3.22222609e+01 -2.83078659e+01 | -5.77627386e+01 3.22222609e+01 -2.83078659e+01 22 -5.27729141e+00 -6.95443481e+00 3.00543117e+00 | -5.27729141e+00 -6.95443481e+00 3.00543117e+00 23 2.93149971e+01 1.01305537e+01 3.12792948e+01 | 2.93149971e+01 1.01305537e+01 3.12792948e+01 24 3.37250329e+01 -3.53983797e+01 -5.97686004e+00 | 3.37250329e+01 -3.53983797e+01 -5.97686004e+00 25 -5.77627386e+01 3.22222609e+01 -2.83078659e+01 | -5.77627386e+01 3.22222609e+01 -2.83078659e+01 26 -5.27729141e+00 -6.95443481e+00 3.00543117e+00 | -5.27729141e+00 -6.95443481e+00 3.00543117e+00 27 2.93149971e+01 1.01305537e+01 3.12792948e+01 | 2.93149971e+01 1.01305537e+01 3.12792948e+01 28 3.37250329e+01 -3.53983797e+01 -5.97686004e+00 | 3.37250329e+01 -3.53983797e+01 -5.97686004e+00 29 -5.77627386e+01 3.22222609e+01 -2.83078659e+01 | -5.77627386e+01 3.22222609e+01 -2.83078659e+01 30 -5.27729141e+00 -6.95443481e+00 3.00543117e+00 | -5.27729141e+00 -6.95443481e+00 3.00543117e+00 31 2.93149971e+01 1.01305537e+01 3.12792948e+01 | 2.93149971e+01 1.01305537e+01 3.12792948e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TTF (Configuration in file "config-Cr-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)) = 21.973343803010447 2^p V(r_1,...,r_N) = 21.97334380301044 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 -8.52564409e+00 9.13348338e+00 -2.69369793e+01 | -8.52564409e+00 9.13348338e+00 -2.69369793e+01 1 1.35558095e+01 7.71918764e+00 -2.81074864e+01 | 1.35558095e+01 7.71918764e+00 -2.81074864e+01 2 5.63700470e+00 -8.45070426e+00 2.34383090e+01 | 5.63700470e+00 -8.45070426e+00 2.34383090e+01 3 -1.06671701e+01 -8.40196676e+00 3.16061567e+01 | -1.06671701e+01 -8.40196676e+00 3.16061567e+01 4 -8.52564409e+00 9.13348338e+00 -2.69369793e+01 | -8.52564409e+00 9.13348338e+00 -2.69369793e+01 5 1.35558095e+01 7.71918764e+00 -2.81074864e+01 | 1.35558095e+01 7.71918764e+00 -2.81074864e+01 6 5.63700470e+00 -8.45070426e+00 2.34383090e+01 | 5.63700470e+00 -8.45070426e+00 2.34383090e+01 7 -1.06671701e+01 -8.40196676e+00 3.16061567e+01 | -1.06671701e+01 -8.40196676e+00 3.16061567e+01 8 -8.52564409e+00 9.13348338e+00 -2.69369793e+01 | -8.52564409e+00 9.13348338e+00 -2.69369793e+01 9 1.35558095e+01 7.71918764e+00 -2.81074864e+01 | 1.35558095e+01 7.71918764e+00 -2.81074864e+01 10 5.63700470e+00 -8.45070426e+00 2.34383090e+01 | 5.63700470e+00 -8.45070426e+00 2.34383090e+01 11 -1.06671701e+01 -8.40196676e+00 3.16061567e+01 | -1.06671701e+01 -8.40196676e+00 3.16061567e+01 12 -8.52564409e+00 9.13348338e+00 -2.69369793e+01 | -8.52564409e+00 9.13348338e+00 -2.69369793e+01 13 1.35558095e+01 7.71918764e+00 -2.81074864e+01 | 1.35558095e+01 7.71918764e+00 -2.81074864e+01 14 5.63700470e+00 -8.45070426e+00 2.34383090e+01 | 5.63700470e+00 -8.45070426e+00 2.34383090e+01 15 -1.06671701e+01 -8.40196676e+00 3.16061567e+01 | -1.06671701e+01 -8.40196676e+00 3.16061567e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TFT (Configuration in file "config-Cr-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)) = 45.38191878566813 2^p V(r_1,...,r_N) = 45.38191878566808 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.30397181e+01 -1.53903806e+01 4.32501123e+01 | -4.30397181e+01 -1.53903806e+01 4.32501123e+01 1 2.60813859e+01 2.60348637e+01 3.29506976e+01 | 2.60813859e+01 2.60348637e+01 3.29506976e+01 2 3.95458273e+01 -2.50271285e+01 -5.35117478e+01 | 3.95458273e+01 -2.50271285e+01 -5.35117478e+01 3 -2.25874951e+01 1.43826454e+01 -2.26890621e+01 | -2.25874951e+01 1.43826454e+01 -2.26890621e+01 4 -4.30397181e+01 -1.53903806e+01 4.32501123e+01 | -4.30397181e+01 -1.53903806e+01 4.32501123e+01 5 2.60813859e+01 2.60348637e+01 3.29506976e+01 | 2.60813859e+01 2.60348637e+01 3.29506976e+01 6 3.95458273e+01 -2.50271285e+01 -5.35117478e+01 | 3.95458273e+01 -2.50271285e+01 -5.35117478e+01 7 -2.25874951e+01 1.43826454e+01 -2.26890621e+01 | -2.25874951e+01 1.43826454e+01 -2.26890621e+01 8 -4.30397181e+01 -1.53903806e+01 4.32501123e+01 | -4.30397181e+01 -1.53903806e+01 4.32501123e+01 9 2.60813859e+01 2.60348637e+01 3.29506976e+01 | 2.60813859e+01 2.60348637e+01 3.29506976e+01 10 3.95458273e+01 -2.50271285e+01 -5.35117478e+01 | 3.95458273e+01 -2.50271285e+01 -5.35117478e+01 11 -2.25874951e+01 1.43826454e+01 -2.26890621e+01 | -2.25874951e+01 1.43826454e+01 -2.26890621e+01 12 -4.30397181e+01 -1.53903806e+01 4.32501123e+01 | -4.30397181e+01 -1.53903806e+01 4.32501123e+01 13 2.60813859e+01 2.60348637e+01 3.29506976e+01 | 2.60813859e+01 2.60348637e+01 3.29506976e+01 14 3.95458273e+01 -2.50271285e+01 -5.35117478e+01 | 3.95458273e+01 -2.50271285e+01 -5.35117478e+01 15 -2.25874951e+01 1.43826454e+01 -2.26890621e+01 | -2.25874951e+01 1.43826454e+01 -2.26890621e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TFF (Configuration in file "config-Cr-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)) = 36.7604587076513 2^p V(r_1,...,r_N) = 36.76045870765132 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 -1.89836561e+00 -2.98126886e+01 -3.14536747e+01 | -1.89836561e+00 -2.98126886e+01 -3.14536747e+01 1 -1.28132352e+01 5.98791722e+01 -3.51248748e+01 | -1.28132352e+01 5.98791722e+01 -3.51248748e+01 2 3.08194733e+01 -5.99720071e+01 5.08782854e+01 | 3.08194733e+01 -5.99720071e+01 5.08782854e+01 3 -1.61078725e+01 2.99055236e+01 1.57002642e+01 | -1.61078725e+01 2.99055236e+01 1.57002642e+01 4 -1.89836561e+00 -2.98126886e+01 -3.14536747e+01 | -1.89836561e+00 -2.98126886e+01 -3.14536747e+01 5 -1.28132352e+01 5.98791722e+01 -3.51248748e+01 | -1.28132352e+01 5.98791722e+01 -3.51248748e+01 6 3.08194733e+01 -5.99720071e+01 5.08782854e+01 | 3.08194733e+01 -5.99720071e+01 5.08782854e+01 7 -1.61078725e+01 2.99055236e+01 1.57002642e+01 | -1.61078725e+01 2.99055236e+01 1.57002642e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FTT (Configuration in file "config-Cr-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)) = 13.437242980375665 2^p V(r_1,...,r_N) = 13.437242980375693 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 -1.70637773e+01 -2.02999334e+00 -9.98594375e+00 | -1.70637773e+01 -2.02999334e+00 -9.98594375e+00 1 1.82042468e+01 2.06977987e+01 -2.34472540e+01 | 1.82042468e+01 2.06977987e+01 -2.34472540e+01 2 1.68124105e+01 -2.44734792e+01 2.72826687e+01 | 1.68124105e+01 -2.44734792e+01 2.72826687e+01 3 -1.79528800e+01 5.80567378e+00 6.15052908e+00 | -1.79528800e+01 5.80567378e+00 6.15052908e+00 4 -1.70637773e+01 -2.02999334e+00 -9.98594375e+00 | -1.70637773e+01 -2.02999334e+00 -9.98594375e+00 5 1.82042468e+01 2.06977987e+01 -2.34472540e+01 | 1.82042468e+01 2.06977987e+01 -2.34472540e+01 6 1.68124105e+01 -2.44734792e+01 2.72826687e+01 | 1.68124105e+01 -2.44734792e+01 2.72826687e+01 7 -1.79528800e+01 5.80567378e+00 6.15052908e+00 | -1.79528800e+01 5.80567378e+00 6.15052908e+00 8 -1.70637773e+01 -2.02999334e+00 -9.98594375e+00 | -1.70637773e+01 -2.02999334e+00 -9.98594375e+00 9 1.82042468e+01 2.06977987e+01 -2.34472540e+01 | 1.82042468e+01 2.06977987e+01 -2.34472540e+01 10 1.68124105e+01 -2.44734792e+01 2.72826687e+01 | 1.68124105e+01 -2.44734792e+01 2.72826687e+01 11 -1.79528800e+01 5.80567378e+00 6.15052908e+00 | -1.79528800e+01 5.80567378e+00 6.15052908e+00 12 -1.70637773e+01 -2.02999334e+00 -9.98594375e+00 | -1.70637773e+01 -2.02999334e+00 -9.98594375e+00 13 1.82042468e+01 2.06977987e+01 -2.34472540e+01 | 1.82042468e+01 2.06977987e+01 -2.34472540e+01 14 1.68124105e+01 -2.44734792e+01 2.72826687e+01 | 1.68124105e+01 -2.44734792e+01 2.72826687e+01 15 -1.79528800e+01 5.80567378e+00 6.15052908e+00 | -1.79528800e+01 5.80567378e+00 6.15052908e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FTF (Configuration in file "config-Cr-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)) = 8.763364912789426 2^p V(r_1,...,r_N) = 8.76336491278942 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 -2.00732372e+01 2.73521916e+01 -2.53390309e+01 | -2.00732372e+01 2.73521916e+01 -2.53390309e+01 1 2.49508966e+01 -1.73233592e+01 -1.42722228e+01 | 2.49508966e+01 -1.73233592e+01 -1.42722228e+01 2 1.43430492e+01 6.93121740e+00 8.62649605e+00 | 1.43430492e+01 6.93121740e+00 8.62649605e+00 3 -1.92207086e+01 -1.69600498e+01 3.09847577e+01 | -1.92207086e+01 -1.69600498e+01 3.09847577e+01 4 -2.00732372e+01 2.73521916e+01 -2.53390309e+01 | -2.00732372e+01 2.73521916e+01 -2.53390309e+01 5 2.49508966e+01 -1.73233592e+01 -1.42722228e+01 | 2.49508966e+01 -1.73233592e+01 -1.42722228e+01 6 1.43430492e+01 6.93121740e+00 8.62649605e+00 | 1.43430492e+01 6.93121740e+00 8.62649605e+00 7 -1.92207086e+01 -1.69600498e+01 3.09847577e+01 | -1.92207086e+01 -1.69600498e+01 3.09847577e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FFT (Configuration in file "config-Cr-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)) = 22.059104741393522 2^p V(r_1,...,r_N) = 22.059104741393526 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 -2.38885336e+01 -2.52270334e+01 2.51810978e+01 | -2.38885336e+01 -2.52270334e+01 2.51810978e+01 1 1.68308227e+01 2.17921163e+01 1.18879253e+01 | 1.68308227e+01 2.17921163e+01 1.18879253e+01 2 4.18674156e+01 -4.31238779e+01 -1.82104203e+01 | 4.18674156e+01 -4.31238779e+01 -1.82104203e+01 3 -3.48097046e+01 4.65587950e+01 -1.88586027e+01 | -3.48097046e+01 4.65587950e+01 -1.88586027e+01 4 -2.38885336e+01 -2.52270334e+01 2.51810978e+01 | -2.38885336e+01 -2.52270334e+01 2.51810978e+01 5 1.68308227e+01 2.17921163e+01 1.18879253e+01 | 1.68308227e+01 2.17921163e+01 1.18879253e+01 6 4.18674156e+01 -4.31238779e+01 -1.82104203e+01 | 4.18674156e+01 -4.31238779e+01 -1.82104203e+01 7 -3.48097046e+01 4.65587950e+01 -1.88586027e+01 | -3.48097046e+01 4.65587950e+01 -1.88586027e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTT (Configuration in file "config-Fe-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 839.4583194890141 2^p V(r_1,...,r_N) = 839.4583194890115 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.68084525e+01 -3.18200361e+01 -4.65747322e+01 | -7.68084525e+01 -3.18200361e+01 -4.65747322e+01 1 2.01616193e+02 1.36395641e+02 -2.83867260e+02 | 2.01616193e+02 1.36395641e+02 -2.83867260e+02 2 1.14921040e+02 -2.00803431e+02 1.59289012e+02 | 1.14921040e+02 -2.00803431e+02 1.59289012e+02 3 -2.39728781e+02 9.62278263e+01 1.71152980e+02 | -2.39728781e+02 9.62278263e+01 1.71152980e+02 4 -7.68084525e+01 -3.18200361e+01 -4.65747322e+01 | -7.68084525e+01 -3.18200361e+01 -4.65747322e+01 5 2.01616193e+02 1.36395641e+02 -2.83867260e+02 | 2.01616193e+02 1.36395641e+02 -2.83867260e+02 6 1.14921040e+02 -2.00803431e+02 1.59289012e+02 | 1.14921040e+02 -2.00803431e+02 1.59289012e+02 7 -2.39728781e+02 9.62278263e+01 1.71152980e+02 | -2.39728781e+02 9.62278263e+01 1.71152980e+02 8 -7.68084525e+01 -3.18200361e+01 -4.65747322e+01 | -7.68084525e+01 -3.18200361e+01 -4.65747322e+01 9 2.01616193e+02 1.36395641e+02 -2.83867260e+02 | 2.01616193e+02 1.36395641e+02 -2.83867260e+02 10 1.14921040e+02 -2.00803431e+02 1.59289012e+02 | 1.14921040e+02 -2.00803431e+02 1.59289012e+02 11 -2.39728781e+02 9.62278263e+01 1.71152980e+02 | -2.39728781e+02 9.62278263e+01 1.71152980e+02 12 -7.68084525e+01 -3.18200361e+01 -4.65747322e+01 | -7.68084525e+01 -3.18200361e+01 -4.65747322e+01 13 2.01616193e+02 1.36395641e+02 -2.83867260e+02 | 2.01616193e+02 1.36395641e+02 -2.83867260e+02 14 1.14921040e+02 -2.00803431e+02 1.59289012e+02 | 1.14921040e+02 -2.00803431e+02 1.59289012e+02 15 -2.39728781e+02 9.62278263e+01 1.71152980e+02 | -2.39728781e+02 9.62278263e+01 1.71152980e+02 16 -7.68084525e+01 -3.18200361e+01 -4.65747322e+01 | -7.68084525e+01 -3.18200361e+01 -4.65747322e+01 17 2.01616193e+02 1.36395641e+02 -2.83867260e+02 | 2.01616193e+02 1.36395641e+02 -2.83867260e+02 18 1.14921040e+02 -2.00803431e+02 1.59289012e+02 | 1.14921040e+02 -2.00803431e+02 1.59289012e+02 19 -2.39728781e+02 9.62278263e+01 1.71152980e+02 | -2.39728781e+02 9.62278263e+01 1.71152980e+02 20 -7.68084525e+01 -3.18200361e+01 -4.65747322e+01 | -7.68084525e+01 -3.18200361e+01 -4.65747322e+01 21 2.01616193e+02 1.36395641e+02 -2.83867260e+02 | 2.01616193e+02 1.36395641e+02 -2.83867260e+02 22 1.14921040e+02 -2.00803431e+02 1.59289012e+02 | 1.14921040e+02 -2.00803431e+02 1.59289012e+02 23 -2.39728781e+02 9.62278263e+01 1.71152980e+02 | -2.39728781e+02 9.62278263e+01 1.71152980e+02 24 -7.68084525e+01 -3.18200361e+01 -4.65747322e+01 | -7.68084525e+01 -3.18200361e+01 -4.65747322e+01 25 2.01616193e+02 1.36395641e+02 -2.83867260e+02 | 2.01616193e+02 1.36395641e+02 -2.83867260e+02 26 1.14921040e+02 -2.00803431e+02 1.59289012e+02 | 1.14921040e+02 -2.00803431e+02 1.59289012e+02 27 -2.39728781e+02 9.62278263e+01 1.71152980e+02 | -2.39728781e+02 9.62278263e+01 1.71152980e+02 28 -7.68084525e+01 -3.18200361e+01 -4.65747322e+01 | -7.68084525e+01 -3.18200361e+01 -4.65747322e+01 29 2.01616193e+02 1.36395641e+02 -2.83867260e+02 | 2.01616193e+02 1.36395641e+02 -2.83867260e+02 30 1.14921040e+02 -2.00803431e+02 1.59289012e+02 | 1.14921040e+02 -2.00803431e+02 1.59289012e+02 31 -2.39728781e+02 9.62278263e+01 1.71152980e+02 | -2.39728781e+02 9.62278263e+01 1.71152980e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTF (Configuration in file "config-Fe-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 546.8340555060129 2^p V(r_1,...,r_N) = 546.8340555060122 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 -2.31411083e+02 2.64425870e+02 -2.41987606e+02 | -2.31411083e+02 2.64425870e+02 -2.41987606e+02 1 2.36424964e+02 -3.82277874e+02 -2.76368162e+02 | 2.36424964e+02 -3.82277874e+02 -2.76368162e+02 2 1.04855404e+02 2.35835194e+02 2.81980179e+02 | 1.04855404e+02 2.35835194e+02 2.81980179e+02 3 -1.09869285e+02 -1.17983190e+02 2.36375589e+02 | -1.09869285e+02 -1.17983190e+02 2.36375589e+02 4 -2.31411083e+02 2.64425870e+02 -2.41987606e+02 | -2.31411083e+02 2.64425870e+02 -2.41987606e+02 5 2.36424964e+02 -3.82277874e+02 -2.76368162e+02 | 2.36424964e+02 -3.82277874e+02 -2.76368162e+02 6 1.04855404e+02 2.35835194e+02 2.81980179e+02 | 1.04855404e+02 2.35835194e+02 2.81980179e+02 7 -1.09869285e+02 -1.17983190e+02 2.36375589e+02 | -1.09869285e+02 -1.17983190e+02 2.36375589e+02 8 -2.31411083e+02 2.64425870e+02 -2.41987606e+02 | -2.31411083e+02 2.64425870e+02 -2.41987606e+02 9 2.36424964e+02 -3.82277874e+02 -2.76368162e+02 | 2.36424964e+02 -3.82277874e+02 -2.76368162e+02 10 1.04855404e+02 2.35835194e+02 2.81980179e+02 | 1.04855404e+02 2.35835194e+02 2.81980179e+02 11 -1.09869285e+02 -1.17983190e+02 2.36375589e+02 | -1.09869285e+02 -1.17983190e+02 2.36375589e+02 12 -2.31411083e+02 2.64425870e+02 -2.41987606e+02 | -2.31411083e+02 2.64425870e+02 -2.41987606e+02 13 2.36424964e+02 -3.82277874e+02 -2.76368162e+02 | 2.36424964e+02 -3.82277874e+02 -2.76368162e+02 14 1.04855404e+02 2.35835194e+02 2.81980179e+02 | 1.04855404e+02 2.35835194e+02 2.81980179e+02 15 -1.09869285e+02 -1.17983190e+02 2.36375589e+02 | -1.09869285e+02 -1.17983190e+02 2.36375589e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFT (Configuration in file "config-Fe-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 19.460735913635602 2^p V(r_1,...,r_N) = 19.460735913635595 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 2.81898666e+01 -4.12214876e+01 -9.84137839e+00 | 2.81898666e+01 -4.12214876e+01 -9.84137839e+00 1 -3.27392045e+01 3.77160125e+01 -3.07166796e+01 | -3.27392045e+01 3.77160125e+01 -3.07166796e+01 2 -6.16050253e+00 -1.61935244e+01 6.96830724e+00 | -6.16050253e+00 -1.61935244e+01 6.96830724e+00 3 1.07098404e+01 1.96989995e+01 3.35897508e+01 | 1.07098404e+01 1.96989995e+01 3.35897508e+01 4 2.81898666e+01 -4.12214876e+01 -9.84137839e+00 | 2.81898666e+01 -4.12214876e+01 -9.84137839e+00 5 -3.27392045e+01 3.77160125e+01 -3.07166796e+01 | -3.27392045e+01 3.77160125e+01 -3.07166796e+01 6 -6.16050253e+00 -1.61935244e+01 6.96830724e+00 | -6.16050253e+00 -1.61935244e+01 6.96830724e+00 7 1.07098404e+01 1.96989995e+01 3.35897508e+01 | 1.07098404e+01 1.96989995e+01 3.35897508e+01 8 2.81898666e+01 -4.12214876e+01 -9.84137839e+00 | 2.81898666e+01 -4.12214876e+01 -9.84137839e+00 9 -3.27392045e+01 3.77160125e+01 -3.07166796e+01 | -3.27392045e+01 3.77160125e+01 -3.07166796e+01 10 -6.16050253e+00 -1.61935244e+01 6.96830724e+00 | -6.16050253e+00 -1.61935244e+01 6.96830724e+00 11 1.07098404e+01 1.96989995e+01 3.35897508e+01 | 1.07098404e+01 1.96989995e+01 3.35897508e+01 12 2.81898666e+01 -4.12214876e+01 -9.84137839e+00 | 2.81898666e+01 -4.12214876e+01 -9.84137839e+00 13 -3.27392045e+01 3.77160125e+01 -3.07166796e+01 | -3.27392045e+01 3.77160125e+01 -3.07166796e+01 14 -6.16050253e+00 -1.61935244e+01 6.96830724e+00 | -6.16050253e+00 -1.61935244e+01 6.96830724e+00 15 1.07098404e+01 1.96989995e+01 3.35897508e+01 | 1.07098404e+01 1.96989995e+01 3.35897508e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFF (Configuration in file "config-Fe-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 28.7977059654643 2^p V(r_1,...,r_N) = 28.797705965464342 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 2.30521066e+01 -1.81305798e+01 -3.05732846e+01 | 2.30521066e+01 -1.81305798e+01 -3.05732846e+01 1 1.05283269e+00 7.37658447e+01 -5.46209756e+01 | 1.05283269e+00 7.37658447e+01 -5.46209756e+01 2 -1.36488478e+01 -6.75389643e+01 7.32182871e+01 | -1.36488478e+01 -6.75389643e+01 7.32182871e+01 3 -1.04560915e+01 1.19036994e+01 1.19759731e+01 | -1.04560915e+01 1.19036994e+01 1.19759731e+01 4 2.30521066e+01 -1.81305798e+01 -3.05732846e+01 | 2.30521066e+01 -1.81305798e+01 -3.05732846e+01 5 1.05283269e+00 7.37658447e+01 -5.46209756e+01 | 1.05283269e+00 7.37658447e+01 -5.46209756e+01 6 -1.36488478e+01 -6.75389643e+01 7.32182871e+01 | -1.36488478e+01 -6.75389643e+01 7.32182871e+01 7 -1.04560915e+01 1.19036994e+01 1.19759731e+01 | -1.04560915e+01 1.19036994e+01 1.19759731e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTT (Configuration in file "config-Fe-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.4534924182639792 2^p V(r_1,...,r_N) = -1.453492418263968 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 -1.65291916e+01 1.15509345e+01 1.35643505e+01 | -1.65291916e+01 1.15509345e+01 1.35643505e+01 1 1.61773869e+01 -1.10277283e+01 -1.73737438e+01 | 1.61773869e+01 -1.10277283e+01 -1.73737438e+01 2 1.44922988e+01 7.51164841e+00 2.18013943e+01 | 1.44922988e+01 7.51164841e+00 2.18013943e+01 3 -1.41404941e+01 -8.03485463e+00 -1.79920010e+01 | -1.41404941e+01 -8.03485463e+00 -1.79920010e+01 4 -1.65291916e+01 1.15509345e+01 1.35643505e+01 | -1.65291916e+01 1.15509345e+01 1.35643505e+01 5 1.61773869e+01 -1.10277283e+01 -1.73737438e+01 | 1.61773869e+01 -1.10277283e+01 -1.73737438e+01 6 1.44922988e+01 7.51164841e+00 2.18013943e+01 | 1.44922988e+01 7.51164841e+00 2.18013943e+01 7 -1.41404941e+01 -8.03485463e+00 -1.79920010e+01 | -1.41404941e+01 -8.03485463e+00 -1.79920010e+01 8 -1.65291916e+01 1.15509345e+01 1.35643505e+01 | -1.65291916e+01 1.15509345e+01 1.35643505e+01 9 1.61773869e+01 -1.10277283e+01 -1.73737438e+01 | 1.61773869e+01 -1.10277283e+01 -1.73737438e+01 10 1.44922988e+01 7.51164841e+00 2.18013943e+01 | 1.44922988e+01 7.51164841e+00 2.18013943e+01 11 -1.41404941e+01 -8.03485463e+00 -1.79920010e+01 | -1.41404941e+01 -8.03485463e+00 -1.79920010e+01 12 -1.65291916e+01 1.15509345e+01 1.35643505e+01 | -1.65291916e+01 1.15509345e+01 1.35643505e+01 13 1.61773869e+01 -1.10277283e+01 -1.73737438e+01 | 1.61773869e+01 -1.10277283e+01 -1.73737438e+01 14 1.44922988e+01 7.51164841e+00 2.18013943e+01 | 1.44922988e+01 7.51164841e+00 2.18013943e+01 15 -1.41404941e+01 -8.03485463e+00 -1.79920010e+01 | -1.41404941e+01 -8.03485463e+00 -1.79920010e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTF (Configuration in file "config-Fe-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 99.88293213747153 2^p V(r_1,...,r_N) = 99.88293213747149 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 -1.66892238e+02 -4.67620696e+01 -1.51652173e+02 | -1.66892238e+02 -4.67620696e+01 -1.51652173e+02 1 5.69558387e+01 6.75949484e+01 -5.50777806e+01 | 5.69558387e+01 6.75949484e+01 -5.50777806e+01 2 1.56418651e+02 -6.14026666e+01 1.74717710e+02 | 1.56418651e+02 -6.14026666e+01 1.74717710e+02 3 -4.64822521e+01 4.05697878e+01 3.20122434e+01 | -4.64822521e+01 4.05697878e+01 3.20122434e+01 4 -1.66892238e+02 -4.67620696e+01 -1.51652173e+02 | -1.66892238e+02 -4.67620696e+01 -1.51652173e+02 5 5.69558387e+01 6.75949484e+01 -5.50777806e+01 | 5.69558387e+01 6.75949484e+01 -5.50777806e+01 6 1.56418651e+02 -6.14026666e+01 1.74717710e+02 | 1.56418651e+02 -6.14026666e+01 1.74717710e+02 7 -4.64822521e+01 4.05697878e+01 3.20122434e+01 | -4.64822521e+01 4.05697878e+01 3.20122434e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FFT (Configuration in file "config-Fe-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.723027326311766 2^p V(r_1,...,r_N) = 0.7230273263117697 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 -8.04762136e+00 -2.51299075e+01 -1.35932735e+01 | -8.04762136e+00 -2.51299075e+01 -1.35932735e+01 1 1.02771575e+01 1.45251271e+01 -1.09790478e+01 | 1.02771575e+01 1.45251271e+01 -1.09790478e+01 2 1.34540946e+01 -1.80614862e+01 6.47486820e+00 | 1.34540946e+01 -1.80614862e+01 6.47486820e+00 3 -1.56836307e+01 2.86662667e+01 1.80974531e+01 | -1.56836307e+01 2.86662667e+01 1.80974531e+01 4 -8.04762136e+00 -2.51299075e+01 -1.35932735e+01 | -8.04762136e+00 -2.51299075e+01 -1.35932735e+01 5 1.02771575e+01 1.45251271e+01 -1.09790478e+01 | 1.02771575e+01 1.45251271e+01 -1.09790478e+01 6 1.34540946e+01 -1.80614862e+01 6.47486820e+00 | 1.34540946e+01 -1.80614862e+01 6.47486820e+00 7 -1.56836307e+01 2.86662667e+01 1.80974531e+01 | -1.56836307e+01 2.86662667e+01 1.80974531e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTT (Configuration in file "config-Ni-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 65.033183790065 2^p V(r_1,...,r_N) = 65.03318379006542 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 -8.09738511e+00 -6.20254184e+01 -5.47798811e+01 | -8.09738511e+00 -6.20254184e+01 -5.47798811e+01 1 1.33281561e+01 -6.97214236e+00 -9.31236896e-01 | 1.33281561e+01 -6.97214236e+00 -9.31236896e-01 2 6.23779960e+00 1.63186155e+01 -6.73794743e+00 | 6.23779960e+00 1.63186155e+01 -6.73794743e+00 3 -1.14685706e+01 5.26789453e+01 6.24490655e+01 | -1.14685706e+01 5.26789453e+01 6.24490655e+01 4 -8.09738511e+00 -6.20254184e+01 -5.47798811e+01 | -8.09738511e+00 -6.20254184e+01 -5.47798811e+01 5 1.33281561e+01 -6.97214236e+00 -9.31236896e-01 | 1.33281561e+01 -6.97214236e+00 -9.31236896e-01 6 6.23779960e+00 1.63186155e+01 -6.73794743e+00 | 6.23779960e+00 1.63186155e+01 -6.73794743e+00 7 -1.14685706e+01 5.26789453e+01 6.24490655e+01 | -1.14685706e+01 5.26789453e+01 6.24490655e+01 8 -8.09738511e+00 -6.20254184e+01 -5.47798811e+01 | -8.09738511e+00 -6.20254184e+01 -5.47798811e+01 9 1.33281561e+01 -6.97214236e+00 -9.31236896e-01 | 1.33281561e+01 -6.97214236e+00 -9.31236896e-01 10 6.23779960e+00 1.63186155e+01 -6.73794743e+00 | 6.23779960e+00 1.63186155e+01 -6.73794743e+00 11 -1.14685706e+01 5.26789453e+01 6.24490655e+01 | -1.14685706e+01 5.26789453e+01 6.24490655e+01 12 -8.09738511e+00 -6.20254184e+01 -5.47798811e+01 | -8.09738511e+00 -6.20254184e+01 -5.47798811e+01 13 1.33281561e+01 -6.97214236e+00 -9.31236896e-01 | 1.33281561e+01 -6.97214236e+00 -9.31236896e-01 14 6.23779960e+00 1.63186155e+01 -6.73794743e+00 | 6.23779960e+00 1.63186155e+01 -6.73794743e+00 15 -1.14685706e+01 5.26789453e+01 6.24490655e+01 | -1.14685706e+01 5.26789453e+01 6.24490655e+01 16 -8.09738511e+00 -6.20254184e+01 -5.47798811e+01 | -8.09738511e+00 -6.20254184e+01 -5.47798811e+01 17 1.33281561e+01 -6.97214236e+00 -9.31236896e-01 | 1.33281561e+01 -6.97214236e+00 -9.31236896e-01 18 6.23779960e+00 1.63186155e+01 -6.73794743e+00 | 6.23779960e+00 1.63186155e+01 -6.73794743e+00 19 -1.14685706e+01 5.26789453e+01 6.24490655e+01 | -1.14685706e+01 5.26789453e+01 6.24490655e+01 20 -8.09738511e+00 -6.20254184e+01 -5.47798811e+01 | -8.09738511e+00 -6.20254184e+01 -5.47798811e+01 21 1.33281561e+01 -6.97214236e+00 -9.31236896e-01 | 1.33281561e+01 -6.97214236e+00 -9.31236896e-01 22 6.23779960e+00 1.63186155e+01 -6.73794743e+00 | 6.23779960e+00 1.63186155e+01 -6.73794743e+00 23 -1.14685706e+01 5.26789453e+01 6.24490655e+01 | -1.14685706e+01 5.26789453e+01 6.24490655e+01 24 -8.09738511e+00 -6.20254184e+01 -5.47798811e+01 | -8.09738511e+00 -6.20254184e+01 -5.47798811e+01 25 1.33281561e+01 -6.97214236e+00 -9.31236896e-01 | 1.33281561e+01 -6.97214236e+00 -9.31236896e-01 26 6.23779960e+00 1.63186155e+01 -6.73794743e+00 | 6.23779960e+00 1.63186155e+01 -6.73794743e+00 27 -1.14685706e+01 5.26789453e+01 6.24490655e+01 | -1.14685706e+01 5.26789453e+01 6.24490655e+01 28 -8.09738511e+00 -6.20254184e+01 -5.47798811e+01 | -8.09738511e+00 -6.20254184e+01 -5.47798811e+01 29 1.33281561e+01 -6.97214236e+00 -9.31236896e-01 | 1.33281561e+01 -6.97214236e+00 -9.31236896e-01 30 6.23779960e+00 1.63186155e+01 -6.73794743e+00 | 6.23779960e+00 1.63186155e+01 -6.73794743e+00 31 -1.14685706e+01 5.26789453e+01 6.24490655e+01 | -1.14685706e+01 5.26789453e+01 6.24490655e+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)) = -21.385268602088654 2^p V(r_1,...,r_N) = -21.38526860208857 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 -1.47616151e+01 -2.12137813e+00 -2.06773663e+01 | -1.47616151e+01 -2.12137813e+00 -2.06773663e+01 1 -7.64745990e+00 9.42379240e-01 -2.19372821e+01 | -7.64745990e+00 9.42379240e-01 -2.19372821e+01 2 8.42758509e+00 1.81407868e+00 2.25954095e+01 | 8.42758509e+00 1.81407868e+00 2.25954095e+01 3 1.39814899e+01 -6.35079794e-01 2.00192390e+01 | 1.39814899e+01 -6.35079794e-01 2.00192390e+01 4 -1.47616151e+01 -2.12137813e+00 -2.06773663e+01 | -1.47616151e+01 -2.12137813e+00 -2.06773663e+01 5 -7.64745990e+00 9.42379240e-01 -2.19372821e+01 | -7.64745990e+00 9.42379240e-01 -2.19372821e+01 6 8.42758509e+00 1.81407868e+00 2.25954095e+01 | 8.42758509e+00 1.81407868e+00 2.25954095e+01 7 1.39814899e+01 -6.35079794e-01 2.00192390e+01 | 1.39814899e+01 -6.35079794e-01 2.00192390e+01 8 -1.47616151e+01 -2.12137813e+00 -2.06773663e+01 | -1.47616151e+01 -2.12137813e+00 -2.06773663e+01 9 -7.64745990e+00 9.42379240e-01 -2.19372821e+01 | -7.64745990e+00 9.42379240e-01 -2.19372821e+01 10 8.42758509e+00 1.81407868e+00 2.25954095e+01 | 8.42758509e+00 1.81407868e+00 2.25954095e+01 11 1.39814899e+01 -6.35079794e-01 2.00192390e+01 | 1.39814899e+01 -6.35079794e-01 2.00192390e+01 12 -1.47616151e+01 -2.12137813e+00 -2.06773663e+01 | -1.47616151e+01 -2.12137813e+00 -2.06773663e+01 13 -7.64745990e+00 9.42379240e-01 -2.19372821e+01 | -7.64745990e+00 9.42379240e-01 -2.19372821e+01 14 8.42758509e+00 1.81407868e+00 2.25954095e+01 | 8.42758509e+00 1.81407868e+00 2.25954095e+01 15 1.39814899e+01 -6.35079794e-01 2.00192390e+01 | 1.39814899e+01 -6.35079794e-01 2.00192390e+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)) = -7.601132196401327 2^p V(r_1,...,r_N) = -7.601132196401125 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 -1.98022013e+01 -1.09676186e+01 1.61165800e+01 | -1.98022013e+01 -1.09676186e+01 1.61165800e+01 1 -2.53068865e+01 8.22206485e+00 -2.46437632e+01 | -2.53068865e+01 8.22206485e+00 -2.46437632e+01 2 2.26294593e+01 -7.75131908e+00 -1.83289723e+01 | 2.26294593e+01 -7.75131908e+00 -1.83289723e+01 3 2.24796285e+01 1.04968728e+01 2.68561555e+01 | 2.24796285e+01 1.04968728e+01 2.68561555e+01 4 -1.98022013e+01 -1.09676186e+01 1.61165800e+01 | -1.98022013e+01 -1.09676186e+01 1.61165800e+01 5 -2.53068865e+01 8.22206485e+00 -2.46437632e+01 | -2.53068865e+01 8.22206485e+00 -2.46437632e+01 6 2.26294593e+01 -7.75131908e+00 -1.83289723e+01 | 2.26294593e+01 -7.75131908e+00 -1.83289723e+01 7 2.24796285e+01 1.04968728e+01 2.68561555e+01 | 2.24796285e+01 1.04968728e+01 2.68561555e+01 8 -1.98022013e+01 -1.09676186e+01 1.61165800e+01 | -1.98022013e+01 -1.09676186e+01 1.61165800e+01 9 -2.53068865e+01 8.22206485e+00 -2.46437632e+01 | -2.53068865e+01 8.22206485e+00 -2.46437632e+01 10 2.26294593e+01 -7.75131908e+00 -1.83289723e+01 | 2.26294593e+01 -7.75131908e+00 -1.83289723e+01 11 2.24796285e+01 1.04968728e+01 2.68561555e+01 | 2.24796285e+01 1.04968728e+01 2.68561555e+01 12 -1.98022013e+01 -1.09676186e+01 1.61165800e+01 | -1.98022013e+01 -1.09676186e+01 1.61165800e+01 13 -2.53068865e+01 8.22206485e+00 -2.46437632e+01 | -2.53068865e+01 8.22206485e+00 -2.46437632e+01 14 2.26294593e+01 -7.75131908e+00 -1.83289723e+01 | 2.26294593e+01 -7.75131908e+00 -1.83289723e+01 15 2.24796285e+01 1.04968728e+01 2.68561555e+01 | 2.24796285e+01 1.04968728e+01 2.68561555e+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)) = 16.90526268410633 2^p V(r_1,...,r_N) = 16.905262684106336 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 1.04798727e+00 -4.31801213e+01 -3.36103853e+01 | 1.04798727e+00 -4.31801213e+01 -3.36103853e+01 1 -1.07707676e+01 2.87752615e+01 -1.91149799e+01 | -1.07707676e+01 2.87752615e+01 -1.91149799e+01 2 4.15251956e+01 -5.02448030e+01 2.32825115e+01 | 4.15251956e+01 -5.02448030e+01 2.32825115e+01 3 -3.18024153e+01 6.46496629e+01 2.94428537e+01 | -3.18024153e+01 6.46496629e+01 2.94428537e+01 4 1.04798727e+00 -4.31801213e+01 -3.36103853e+01 | 1.04798727e+00 -4.31801213e+01 -3.36103853e+01 5 -1.07707676e+01 2.87752615e+01 -1.91149799e+01 | -1.07707676e+01 2.87752615e+01 -1.91149799e+01 6 4.15251956e+01 -5.02448030e+01 2.32825115e+01 | 4.15251956e+01 -5.02448030e+01 2.32825115e+01 7 -3.18024153e+01 6.46496629e+01 2.94428537e+01 | -3.18024153e+01 6.46496629e+01 2.94428537e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTT (Configuration in file "config-Ni-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -26.398592698132944 2^p V(r_1,...,r_N) = -26.398592698132788 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 -2.25747237e+01 1.88345954e+01 -8.19259298e+00 | -2.25747237e+01 1.88345954e+01 -8.19259298e+00 1 3.42430987e+01 -1.13057653e+01 -1.10680554e+01 | 3.42430987e+01 -1.13057653e+01 -1.10680554e+01 2 7.51985247e+00 -2.19363591e-01 2.16787703e+00 | 7.51985247e+00 -2.19363591e-01 2.16787703e+00 3 -1.91882275e+01 -7.30946647e+00 1.70927713e+01 | -1.91882275e+01 -7.30946647e+00 1.70927713e+01 4 -2.25747237e+01 1.88345954e+01 -8.19259298e+00 | -2.25747237e+01 1.88345954e+01 -8.19259298e+00 5 3.42430987e+01 -1.13057653e+01 -1.10680554e+01 | 3.42430987e+01 -1.13057653e+01 -1.10680554e+01 6 7.51985247e+00 -2.19363591e-01 2.16787703e+00 | 7.51985247e+00 -2.19363591e-01 2.16787703e+00 7 -1.91882275e+01 -7.30946647e+00 1.70927713e+01 | -1.91882275e+01 -7.30946647e+00 1.70927713e+01 8 -2.25747237e+01 1.88345954e+01 -8.19259298e+00 | -2.25747237e+01 1.88345954e+01 -8.19259298e+00 9 3.42430987e+01 -1.13057653e+01 -1.10680554e+01 | 3.42430987e+01 -1.13057653e+01 -1.10680554e+01 10 7.51985247e+00 -2.19363591e-01 2.16787703e+00 | 7.51985247e+00 -2.19363591e-01 2.16787703e+00 11 -1.91882275e+01 -7.30946647e+00 1.70927713e+01 | -1.91882275e+01 -7.30946647e+00 1.70927713e+01 12 -2.25747237e+01 1.88345954e+01 -8.19259298e+00 | -2.25747237e+01 1.88345954e+01 -8.19259298e+00 13 3.42430987e+01 -1.13057653e+01 -1.10680554e+01 | 3.42430987e+01 -1.13057653e+01 -1.10680554e+01 14 7.51985247e+00 -2.19363591e-01 2.16787703e+00 | 7.51985247e+00 -2.19363591e-01 2.16787703e+00 15 -1.91882275e+01 -7.30946647e+00 1.70927713e+01 | -1.91882275e+01 -7.30946647e+00 1.70927713e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 2.514793825643486 2^p V(r_1,...,r_N) = 2.5147938256434834 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 -1.01627970e+01 -2.02947025e+01 -2.02064698e+01 | -1.01627970e+01 -2.02947025e+01 -2.02064698e+01 1 2.13513989e+01 5.29222427e+00 -1.95080977e+01 | 2.13513989e+01 5.29222427e+00 -1.95080977e+01 2 3.39648070e+01 -3.14078331e+01 1.59599351e+01 | 3.39648070e+01 -3.14078331e+01 1.59599351e+01 3 -4.51534089e+01 4.64103114e+01 2.37546324e+01 | -4.51534089e+01 4.64103114e+01 2.37546324e+01 4 -1.01627970e+01 -2.02947025e+01 -2.02064698e+01 | -1.01627970e+01 -2.02947025e+01 -2.02064698e+01 5 2.13513989e+01 5.29222427e+00 -1.95080977e+01 | 2.13513989e+01 5.29222427e+00 -1.95080977e+01 6 3.39648070e+01 -3.14078331e+01 1.59599351e+01 | 3.39648070e+01 -3.14078331e+01 1.59599351e+01 7 -4.51534089e+01 4.64103114e+01 2.37546324e+01 | -4.51534089e+01 4.64103114e+01 2.37546324e+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)) = -15.816732389636813 2^p V(r_1,...,r_N) = -15.816732389636803 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 -1.13715140e+01 -5.19472166e+00 -6.37944521e+00 | -1.13715140e+01 -5.19472166e+00 -6.37944521e+00 1 8.08159244e+00 1.63275918e+01 -1.35938567e+01 | 8.08159244e+00 1.63275918e+01 -1.35938567e+01 2 9.56074822e+00 -1.77436304e+01 1.94433005e+01 | 9.56074822e+00 -1.77436304e+01 1.94433005e+01 3 -6.27082670e+00 6.61076020e+00 5.30001391e-01 | -6.27082670e+00 6.61076020e+00 5.30001391e-01 4 -1.13715140e+01 -5.19472166e+00 -6.37944521e+00 | -1.13715140e+01 -5.19472166e+00 -6.37944521e+00 5 8.08159244e+00 1.63275918e+01 -1.35938567e+01 | 8.08159244e+00 1.63275918e+01 -1.35938567e+01 6 9.56074822e+00 -1.77436304e+01 1.94433005e+01 | 9.56074822e+00 -1.77436304e+01 1.94433005e+01 7 -6.27082670e+00 6.61076020e+00 5.30001391e-01 | -6.27082670e+00 6.61076020e+00 5.30001391e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe Ni, PBC = TTT (Configuration in file "config-CrFeNi-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)) = 137.38238581145822 2^p V(r_1,...,r_N) = 137.38238581145797 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 -8.07841082e+00 3.37673456e+01 -7.74700924e+00 | -8.07841082e+00 3.37673456e+01 -7.74700924e+00 1 4.06276649e+01 -1.84483101e+01 1.56088750e+01 | 4.06276649e+01 -1.84483101e+01 1.56088750e+01 2 -1.70999377e+01 3.38495266e+01 -3.85208168e-01 | -1.70999377e+01 3.38495266e+01 -3.85208168e-01 3 -1.54493164e+01 -4.91685621e+01 -7.47665761e+00 | -1.54493164e+01 -4.91685621e+01 -7.47665761e+00 4 -8.07841082e+00 3.37673456e+01 -7.74700924e+00 | -8.07841082e+00 3.37673456e+01 -7.74700924e+00 5 4.06276649e+01 -1.84483101e+01 1.56088750e+01 | 4.06276649e+01 -1.84483101e+01 1.56088750e+01 6 -1.70999377e+01 3.38495266e+01 -3.85208168e-01 | -1.70999377e+01 3.38495266e+01 -3.85208168e-01 7 -1.54493164e+01 -4.91685621e+01 -7.47665761e+00 | -1.54493164e+01 -4.91685621e+01 -7.47665761e+00 8 -8.07841082e+00 3.37673456e+01 -7.74700924e+00 | -8.07841082e+00 3.37673456e+01 -7.74700924e+00 9 4.06276649e+01 -1.84483101e+01 1.56088750e+01 | 4.06276649e+01 -1.84483101e+01 1.56088750e+01 10 -1.70999377e+01 3.38495266e+01 -3.85208168e-01 | -1.70999377e+01 3.38495266e+01 -3.85208168e-01 11 -1.54493164e+01 -4.91685621e+01 -7.47665761e+00 | -1.54493164e+01 -4.91685621e+01 -7.47665761e+00 12 -8.07841082e+00 3.37673456e+01 -7.74700924e+00 | -8.07841082e+00 3.37673456e+01 -7.74700924e+00 13 4.06276649e+01 -1.84483101e+01 1.56088750e+01 | 4.06276649e+01 -1.84483101e+01 1.56088750e+01 14 -1.70999377e+01 3.38495266e+01 -3.85208168e-01 | -1.70999377e+01 3.38495266e+01 -3.85208168e-01 15 -1.54493164e+01 -4.91685621e+01 -7.47665761e+00 | -1.54493164e+01 -4.91685621e+01 -7.47665761e+00 16 -8.07841082e+00 3.37673456e+01 -7.74700924e+00 | -8.07841082e+00 3.37673456e+01 -7.74700924e+00 17 4.06276649e+01 -1.84483101e+01 1.56088750e+01 | 4.06276649e+01 -1.84483101e+01 1.56088750e+01 18 -1.70999377e+01 3.38495266e+01 -3.85208168e-01 | -1.70999377e+01 3.38495266e+01 -3.85208168e-01 19 -1.54493164e+01 -4.91685621e+01 -7.47665761e+00 | -1.54493164e+01 -4.91685621e+01 -7.47665761e+00 20 -8.07841082e+00 3.37673456e+01 -7.74700924e+00 | -8.07841082e+00 3.37673456e+01 -7.74700924e+00 21 4.06276649e+01 -1.84483101e+01 1.56088750e+01 | 4.06276649e+01 -1.84483101e+01 1.56088750e+01 22 -1.70999377e+01 3.38495266e+01 -3.85208168e-01 | -1.70999377e+01 3.38495266e+01 -3.85208168e-01 23 -1.54493164e+01 -4.91685621e+01 -7.47665761e+00 | -1.54493164e+01 -4.91685621e+01 -7.47665761e+00 24 -8.07841082e+00 3.37673456e+01 -7.74700924e+00 | -8.07841082e+00 3.37673456e+01 -7.74700924e+00 25 4.06276649e+01 -1.84483101e+01 1.56088750e+01 | 4.06276649e+01 -1.84483101e+01 1.56088750e+01 26 -1.70999377e+01 3.38495266e+01 -3.85208168e-01 | -1.70999377e+01 3.38495266e+01 -3.85208168e-01 27 -1.54493164e+01 -4.91685621e+01 -7.47665761e+00 | -1.54493164e+01 -4.91685621e+01 -7.47665761e+00 28 -8.07841082e+00 3.37673456e+01 -7.74700924e+00 | -8.07841082e+00 3.37673456e+01 -7.74700924e+00 29 4.06276649e+01 -1.84483101e+01 1.56088750e+01 | 4.06276649e+01 -1.84483101e+01 1.56088750e+01 30 -1.70999377e+01 3.38495266e+01 -3.85208168e-01 | -1.70999377e+01 3.38495266e+01 -3.85208168e-01 31 -1.54493164e+01 -4.91685621e+01 -7.47665761e+00 | -1.54493164e+01 -4.91685621e+01 -7.47665761e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe Ni, PBC = TTF (Configuration in file "config-CrFeNi-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 74.5849494387276 2^p V(r_1,...,r_N) = 74.5849494387276 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 2.01967530e+01 1.24363227e+01 -5.75611343e+01 | 2.01967530e+01 1.24363227e+01 -5.75611343e+01 1 -6.97006871e+00 7.88004590e+00 -1.81617840e+01 | -6.97006871e+00 7.88004590e+00 -1.81617840e+01 2 -6.40873282e+01 4.20759636e+01 3.61423587e+01 | -6.40873282e+01 4.20759636e+01 3.61423587e+01 3 5.08606440e+01 -6.23923322e+01 3.95805596e+01 | 5.08606440e+01 -6.23923322e+01 3.95805596e+01 4 2.01967530e+01 1.24363227e+01 -5.75611343e+01 | 2.01967530e+01 1.24363227e+01 -5.75611343e+01 5 -6.97006871e+00 7.88004590e+00 -1.81617840e+01 | -6.97006871e+00 7.88004590e+00 -1.81617840e+01 6 -6.40873282e+01 4.20759636e+01 3.61423587e+01 | -6.40873282e+01 4.20759636e+01 3.61423587e+01 7 5.08606440e+01 -6.23923322e+01 3.95805596e+01 | 5.08606440e+01 -6.23923322e+01 3.95805596e+01 8 2.01967530e+01 1.24363227e+01 -5.75611343e+01 | 2.01967530e+01 1.24363227e+01 -5.75611343e+01 9 -6.97006871e+00 7.88004590e+00 -1.81617840e+01 | -6.97006871e+00 7.88004590e+00 -1.81617840e+01 10 -6.40873282e+01 4.20759636e+01 3.61423587e+01 | -6.40873282e+01 4.20759636e+01 3.61423587e+01 11 5.08606440e+01 -6.23923322e+01 3.95805596e+01 | 5.08606440e+01 -6.23923322e+01 3.95805596e+01 12 2.01967530e+01 1.24363227e+01 -5.75611343e+01 | 2.01967530e+01 1.24363227e+01 -5.75611343e+01 13 -6.97006871e+00 7.88004590e+00 -1.81617840e+01 | -6.97006871e+00 7.88004590e+00 -1.81617840e+01 14 -6.40873282e+01 4.20759636e+01 3.61423587e+01 | -6.40873282e+01 4.20759636e+01 3.61423587e+01 15 5.08606440e+01 -6.23923322e+01 3.95805596e+01 | 5.08606440e+01 -6.23923322e+01 3.95805596e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe Ni, PBC = TFT (Configuration in file "config-CrFeNi-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)) = 56.01653985618367 2^p V(r_1,...,r_N) = 56.016539856183684 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 -6.21565994e+00 -3.30530832e+01 1.07513946e+01 | -6.21565994e+00 -3.30530832e+01 1.07513946e+01 1 2.71527000e+01 2.69896013e+01 -4.35093239e+01 | 2.71527000e+01 2.69896013e+01 -4.35093239e+01 2 2.46312103e+01 -5.84659233e+01 1.45851113e+01 | 2.46312103e+01 -5.84659233e+01 1.45851113e+01 3 -4.55682503e+01 6.45294052e+01 1.81728180e+01 | -4.55682503e+01 6.45294052e+01 1.81728180e+01 4 -6.21565994e+00 -3.30530832e+01 1.07513946e+01 | -6.21565994e+00 -3.30530832e+01 1.07513946e+01 5 2.71527000e+01 2.69896013e+01 -4.35093239e+01 | 2.71527000e+01 2.69896013e+01 -4.35093239e+01 6 2.46312103e+01 -5.84659233e+01 1.45851113e+01 | 2.46312103e+01 -5.84659233e+01 1.45851113e+01 7 -4.55682503e+01 6.45294052e+01 1.81728180e+01 | -4.55682503e+01 6.45294052e+01 1.81728180e+01 8 -6.21565994e+00 -3.30530832e+01 1.07513946e+01 | -6.21565994e+00 -3.30530832e+01 1.07513946e+01 9 2.71527000e+01 2.69896013e+01 -4.35093239e+01 | 2.71527000e+01 2.69896013e+01 -4.35093239e+01 10 2.46312103e+01 -5.84659233e+01 1.45851113e+01 | 2.46312103e+01 -5.84659233e+01 1.45851113e+01 11 -4.55682503e+01 6.45294052e+01 1.81728180e+01 | -4.55682503e+01 6.45294052e+01 1.81728180e+01 12 -6.21565994e+00 -3.30530832e+01 1.07513946e+01 | -6.21565994e+00 -3.30530832e+01 1.07513946e+01 13 2.71527000e+01 2.69896013e+01 -4.35093239e+01 | 2.71527000e+01 2.69896013e+01 -4.35093239e+01 14 2.46312103e+01 -5.84659233e+01 1.45851113e+01 | 2.46312103e+01 -5.84659233e+01 1.45851113e+01 15 -4.55682503e+01 6.45294052e+01 1.81728180e+01 | -4.55682503e+01 6.45294052e+01 1.81728180e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe Ni, PBC = TFF (Configuration in file "config-CrFeNi-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)) = 8.644806238852174 2^p V(r_1,...,r_N) = 8.644806238852183 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 1.04703180e+01 -2.74103375e+01 -2.39090874e+01 | 1.04703180e+01 -2.74103375e+01 -2.39090874e+01 1 4.46095092e+00 2.29603770e+01 -2.54118402e+01 | 4.46095092e+00 2.29603770e+01 -2.54118402e+01 2 -6.52948111e+00 -1.51166233e+01 3.15471320e+01 | -6.52948111e+00 -1.51166233e+01 3.15471320e+01 3 -8.40178781e+00 1.95665839e+01 1.77737957e+01 | -8.40178781e+00 1.95665839e+01 1.77737957e+01 4 1.04703180e+01 -2.74103375e+01 -2.39090874e+01 | 1.04703180e+01 -2.74103375e+01 -2.39090874e+01 5 4.46095092e+00 2.29603770e+01 -2.54118402e+01 | 4.46095092e+00 2.29603770e+01 -2.54118402e+01 6 -6.52948111e+00 -1.51166233e+01 3.15471320e+01 | -6.52948111e+00 -1.51166233e+01 3.15471320e+01 7 -8.40178781e+00 1.95665839e+01 1.77737957e+01 | -8.40178781e+00 1.95665839e+01 1.77737957e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe Ni, PBC = FTT (Configuration in file "config-CrFeNi-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)) = 208.71421982810975 2^p V(r_1,...,r_N) = 208.71421982810975 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 -1.02022015e+02 5.36316144e+01 -5.78074384e+01 | -1.02022015e+02 5.36316144e+01 -5.78074384e+01 1 4.86339387e+01 -7.25593795e+01 -4.78104080e+01 | 4.86339387e+01 -7.25593795e+01 -4.78104080e+01 2 2.00840653e+02 1.26962339e+02 7.37331839e+01 | 2.00840653e+02 1.26962339e+02 7.37331839e+01 3 -1.47452578e+02 -1.08034574e+02 3.18846626e+01 | -1.47452578e+02 -1.08034574e+02 3.18846626e+01 4 -1.02022015e+02 5.36316144e+01 -5.78074384e+01 | -1.02022015e+02 5.36316144e+01 -5.78074384e+01 5 4.86339387e+01 -7.25593795e+01 -4.78104080e+01 | 4.86339387e+01 -7.25593795e+01 -4.78104080e+01 6 2.00840653e+02 1.26962339e+02 7.37331839e+01 | 2.00840653e+02 1.26962339e+02 7.37331839e+01 7 -1.47452578e+02 -1.08034574e+02 3.18846626e+01 | -1.47452578e+02 -1.08034574e+02 3.18846626e+01 8 -1.02022015e+02 5.36316144e+01 -5.78074384e+01 | -1.02022015e+02 5.36316144e+01 -5.78074384e+01 9 4.86339387e+01 -7.25593795e+01 -4.78104080e+01 | 4.86339387e+01 -7.25593795e+01 -4.78104080e+01 10 2.00840653e+02 1.26962339e+02 7.37331839e+01 | 2.00840653e+02 1.26962339e+02 7.37331839e+01 11 -1.47452578e+02 -1.08034574e+02 3.18846626e+01 | -1.47452578e+02 -1.08034574e+02 3.18846626e+01 12 -1.02022015e+02 5.36316144e+01 -5.78074384e+01 | -1.02022015e+02 5.36316144e+01 -5.78074384e+01 13 4.86339387e+01 -7.25593795e+01 -4.78104080e+01 | 4.86339387e+01 -7.25593795e+01 -4.78104080e+01 14 2.00840653e+02 1.26962339e+02 7.37331839e+01 | 2.00840653e+02 1.26962339e+02 7.37331839e+01 15 -1.47452578e+02 -1.08034574e+02 3.18846626e+01 | -1.47452578e+02 -1.08034574e+02 3.18846626e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe Ni, PBC = FTF (Configuration in file "config-CrFeNi-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)) = 2.1118415652365283 2^p V(r_1,...,r_N) = 2.1118415652365266 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 -1.92305872e+01 -1.83130798e+01 -1.54834191e+01 | -1.92305872e+01 -1.83130798e+01 -1.54834191e+01 1 2.80431273e+01 1.84617763e+01 -1.98056804e+01 | 2.80431273e+01 1.84617763e+01 -1.98056804e+01 2 1.27718430e+01 -9.48704372e+00 1.33322735e+01 | 1.27718430e+01 -9.48704372e+00 1.33322735e+01 3 -2.15843832e+01 9.33834727e+00 2.19568259e+01 | -2.15843832e+01 9.33834727e+00 2.19568259e+01 4 -1.92305872e+01 -1.83130798e+01 -1.54834191e+01 | -1.92305872e+01 -1.83130798e+01 -1.54834191e+01 5 2.80431273e+01 1.84617763e+01 -1.98056804e+01 | 2.80431273e+01 1.84617763e+01 -1.98056804e+01 6 1.27718430e+01 -9.48704372e+00 1.33322735e+01 | 1.27718430e+01 -9.48704372e+00 1.33322735e+01 7 -2.15843832e+01 9.33834727e+00 2.19568259e+01 | -2.15843832e+01 9.33834727e+00 2.19568259e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe Ni, PBC = FFT (Configuration in file "config-CrFeNi-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -15.72143846780011 2^p V(r_1,...,r_N) = -15.72143846780012 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 -1.11836400e+01 -4.91919473e+00 -7.89198365e+00 | -1.11836400e+01 -4.91919473e+00 -7.89198365e+00 1 5.46348384e+00 2.96931933e+00 3.14509677e+00 | 5.46348384e+00 2.96931933e+00 3.14509677e+00 2 1.18406251e+01 -3.42109164e+00 6.30418009e+00 | 1.18406251e+01 -3.42109164e+00 6.30418009e+00 3 -6.12046899e+00 5.37096704e+00 -1.55729321e+00 | -6.12046899e+00 5.37096704e+00 -1.55729321e+00 4 -1.11836400e+01 -4.91919473e+00 -7.89198365e+00 | -1.11836400e+01 -4.91919473e+00 -7.89198365e+00 5 5.46348384e+00 2.96931933e+00 3.14509677e+00 | 5.46348384e+00 2.96931933e+00 3.14509677e+00 6 1.18406251e+01 -3.42109164e+00 6.30418009e+00 | 1.18406251e+01 -3.42109164e+00 6.30418009e+00 7 -6.12046899e+00 5.37096704e+00 -1.55729321e+00 | -6.12046899e+00 5.37096704e+00 -1.55729321e+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 10:14:22) ===