!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_001 Supported species : C Fe random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTT (Configuration in file "config-C-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)) = -46.51957786777976 2^p V(r_1,...,r_N) = -46.519577867779724 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 1.29454342e+01 -3.93171090e+00 4.70614936e+00 | 1.29454342e+01 -3.93171090e+00 4.70614936e+00 1 -7.00186067e+00 -2.96698274e+00 -1.41030251e+01 | -7.00186067e+00 -2.96698274e+00 -1.41030251e+01 2 -1.32304508e+01 -3.73069324e+00 5.22130838e+00 | -1.32304508e+01 -3.73069324e+00 5.22130838e+00 3 7.28687722e+00 1.06293869e+01 4.17556735e+00 | 7.28687722e+00 1.06293869e+01 4.17556735e+00 4 1.29454342e+01 -3.93171090e+00 4.70614936e+00 | 1.29454342e+01 -3.93171090e+00 4.70614936e+00 5 -7.00186067e+00 -2.96698274e+00 -1.41030251e+01 | -7.00186067e+00 -2.96698274e+00 -1.41030251e+01 6 -1.32304508e+01 -3.73069324e+00 5.22130838e+00 | -1.32304508e+01 -3.73069324e+00 5.22130838e+00 7 7.28687722e+00 1.06293869e+01 4.17556735e+00 | 7.28687722e+00 1.06293869e+01 4.17556735e+00 8 1.29454342e+01 -3.93171090e+00 4.70614936e+00 | 1.29454342e+01 -3.93171090e+00 4.70614936e+00 9 -7.00186067e+00 -2.96698274e+00 -1.41030251e+01 | -7.00186067e+00 -2.96698274e+00 -1.41030251e+01 10 -1.32304508e+01 -3.73069324e+00 5.22130838e+00 | -1.32304508e+01 -3.73069324e+00 5.22130838e+00 11 7.28687722e+00 1.06293869e+01 4.17556735e+00 | 7.28687722e+00 1.06293869e+01 4.17556735e+00 12 1.29454342e+01 -3.93171090e+00 4.70614936e+00 | 1.29454342e+01 -3.93171090e+00 4.70614936e+00 13 -7.00186067e+00 -2.96698274e+00 -1.41030251e+01 | -7.00186067e+00 -2.96698274e+00 -1.41030251e+01 14 -1.32304508e+01 -3.73069324e+00 5.22130838e+00 | -1.32304508e+01 -3.73069324e+00 5.22130838e+00 15 7.28687722e+00 1.06293869e+01 4.17556735e+00 | 7.28687722e+00 1.06293869e+01 4.17556735e+00 16 1.29454342e+01 -3.93171090e+00 4.70614936e+00 | 1.29454342e+01 -3.93171090e+00 4.70614936e+00 17 -7.00186067e+00 -2.96698274e+00 -1.41030251e+01 | -7.00186067e+00 -2.96698274e+00 -1.41030251e+01 18 -1.32304508e+01 -3.73069324e+00 5.22130838e+00 | -1.32304508e+01 -3.73069324e+00 5.22130838e+00 19 7.28687722e+00 1.06293869e+01 4.17556735e+00 | 7.28687722e+00 1.06293869e+01 4.17556735e+00 20 1.29454342e+01 -3.93171090e+00 4.70614936e+00 | 1.29454342e+01 -3.93171090e+00 4.70614936e+00 21 -7.00186067e+00 -2.96698274e+00 -1.41030251e+01 | -7.00186067e+00 -2.96698274e+00 -1.41030251e+01 22 -1.32304508e+01 -3.73069324e+00 5.22130838e+00 | -1.32304508e+01 -3.73069324e+00 5.22130838e+00 23 7.28687722e+00 1.06293869e+01 4.17556735e+00 | 7.28687722e+00 1.06293869e+01 4.17556735e+00 24 1.29454342e+01 -3.93171090e+00 4.70614936e+00 | 1.29454342e+01 -3.93171090e+00 4.70614936e+00 25 -7.00186067e+00 -2.96698274e+00 -1.41030251e+01 | -7.00186067e+00 -2.96698274e+00 -1.41030251e+01 26 -1.32304508e+01 -3.73069324e+00 5.22130838e+00 | -1.32304508e+01 -3.73069324e+00 5.22130838e+00 27 7.28687722e+00 1.06293869e+01 4.17556735e+00 | 7.28687722e+00 1.06293869e+01 4.17556735e+00 28 1.29454342e+01 -3.93171090e+00 4.70614936e+00 | 1.29454342e+01 -3.93171090e+00 4.70614936e+00 29 -7.00186067e+00 -2.96698274e+00 -1.41030251e+01 | -7.00186067e+00 -2.96698274e+00 -1.41030251e+01 30 -1.32304508e+01 -3.73069324e+00 5.22130838e+00 | -1.32304508e+01 -3.73069324e+00 5.22130838e+00 31 7.28687722e+00 1.06293869e+01 4.17556735e+00 | 7.28687722e+00 1.06293869e+01 4.17556735e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTF (Configuration in file "config-C-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)) = -9.443801766881414 2^p V(r_1,...,r_N) = -9.443801766881407 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.59173834e+00 -6.35745004e+00 -3.47184078e+01 | 9.59173834e+00 -6.35745004e+00 -3.47184078e+01 1 6.74879276e-01 -1.52630409e+01 -1.24137135e+01 | 6.74879276e-01 -1.52630409e+01 -1.24137135e+01 2 -1.08849193e+01 1.69115985e+01 2.40384384e+01 | -1.08849193e+01 1.69115985e+01 2.40384384e+01 3 6.18301718e-01 4.70889248e+00 2.30936829e+01 | 6.18301718e-01 4.70889248e+00 2.30936829e+01 4 9.59173834e+00 -6.35745004e+00 -3.47184078e+01 | 9.59173834e+00 -6.35745004e+00 -3.47184078e+01 5 6.74879276e-01 -1.52630409e+01 -1.24137135e+01 | 6.74879276e-01 -1.52630409e+01 -1.24137135e+01 6 -1.08849193e+01 1.69115985e+01 2.40384384e+01 | -1.08849193e+01 1.69115985e+01 2.40384384e+01 7 6.18301718e-01 4.70889248e+00 2.30936829e+01 | 6.18301718e-01 4.70889248e+00 2.30936829e+01 8 9.59173834e+00 -6.35745004e+00 -3.47184078e+01 | 9.59173834e+00 -6.35745004e+00 -3.47184078e+01 9 6.74879276e-01 -1.52630409e+01 -1.24137135e+01 | 6.74879276e-01 -1.52630409e+01 -1.24137135e+01 10 -1.08849193e+01 1.69115985e+01 2.40384384e+01 | -1.08849193e+01 1.69115985e+01 2.40384384e+01 11 6.18301718e-01 4.70889248e+00 2.30936829e+01 | 6.18301718e-01 4.70889248e+00 2.30936829e+01 12 9.59173834e+00 -6.35745004e+00 -3.47184078e+01 | 9.59173834e+00 -6.35745004e+00 -3.47184078e+01 13 6.74879276e-01 -1.52630409e+01 -1.24137135e+01 | 6.74879276e-01 -1.52630409e+01 -1.24137135e+01 14 -1.08849193e+01 1.69115985e+01 2.40384384e+01 | -1.08849193e+01 1.69115985e+01 2.40384384e+01 15 6.18301718e-01 4.70889248e+00 2.30936829e+01 | 6.18301718e-01 4.70889248e+00 2.30936829e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFT (Configuration in file "config-C-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)) = 28.678714216969137 2^p V(r_1,...,r_N) = 28.67871421696916 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 2.31936655e+01 -1.56390308e+01 -8.14293674e+00 | 2.31936655e+01 -1.56390308e+01 -8.14293674e+00 1 8.62634453e-01 3.73475240e+01 -8.13050233e+00 | 8.62634453e-01 3.73475240e+01 -8.13050233e+00 2 -1.30680747e+01 -3.29585310e+01 8.58816168e+00 | -1.30680747e+01 -3.29585310e+01 8.58816168e+00 3 -1.09882253e+01 1.12500378e+01 7.68527739e+00 | -1.09882253e+01 1.12500378e+01 7.68527739e+00 4 2.31936655e+01 -1.56390308e+01 -8.14293674e+00 | 2.31936655e+01 -1.56390308e+01 -8.14293674e+00 5 8.62634453e-01 3.73475240e+01 -8.13050233e+00 | 8.62634453e-01 3.73475240e+01 -8.13050233e+00 6 -1.30680747e+01 -3.29585310e+01 8.58816168e+00 | -1.30680747e+01 -3.29585310e+01 8.58816168e+00 7 -1.09882253e+01 1.12500378e+01 7.68527739e+00 | -1.09882253e+01 1.12500378e+01 7.68527739e+00 8 2.31936655e+01 -1.56390308e+01 -8.14293674e+00 | 2.31936655e+01 -1.56390308e+01 -8.14293674e+00 9 8.62634453e-01 3.73475240e+01 -8.13050233e+00 | 8.62634453e-01 3.73475240e+01 -8.13050233e+00 10 -1.30680747e+01 -3.29585310e+01 8.58816168e+00 | -1.30680747e+01 -3.29585310e+01 8.58816168e+00 11 -1.09882253e+01 1.12500378e+01 7.68527739e+00 | -1.09882253e+01 1.12500378e+01 7.68527739e+00 12 2.31936655e+01 -1.56390308e+01 -8.14293674e+00 | 2.31936655e+01 -1.56390308e+01 -8.14293674e+00 13 8.62634453e-01 3.73475240e+01 -8.13050233e+00 | 8.62634453e-01 3.73475240e+01 -8.13050233e+00 14 -1.30680747e+01 -3.29585310e+01 8.58816168e+00 | -1.30680747e+01 -3.29585310e+01 8.58816168e+00 15 -1.09882253e+01 1.12500378e+01 7.68527739e+00 | -1.09882253e+01 1.12500378e+01 7.68527739e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFF (Configuration in file "config-C-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4.376421496124314 2^p V(r_1,...,r_N) = 4.3764214961243155 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.80223329e+00 -2.18834942e+01 -2.44812864e+01 | 9.80223329e+00 -2.18834942e+01 -2.44812864e+01 1 -8.65565433e+00 2.65848213e+01 -1.93012533e+01 | -8.65565433e+00 2.65848213e+01 -1.93012533e+01 2 -1.10258492e+01 -1.33625663e+01 3.25650219e+01 | -1.10258492e+01 -1.33625663e+01 3.25650219e+01 3 9.87927027e+00 8.66123906e+00 1.12175179e+01 | 9.87927027e+00 8.66123906e+00 1.12175179e+01 4 9.80223329e+00 -2.18834942e+01 -2.44812864e+01 | 9.80223329e+00 -2.18834942e+01 -2.44812864e+01 5 -8.65565433e+00 2.65848213e+01 -1.93012533e+01 | -8.65565433e+00 2.65848213e+01 -1.93012533e+01 6 -1.10258492e+01 -1.33625663e+01 3.25650219e+01 | -1.10258492e+01 -1.33625663e+01 3.25650219e+01 7 9.87927027e+00 8.66123906e+00 1.12175179e+01 | 9.87927027e+00 8.66123906e+00 1.12175179e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTT (Configuration in file "config-C-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)) = 13.101642388010262 2^p V(r_1,...,r_N) = 13.101642388010294 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 -1.63160582e+01 3.80466009e+00 1.17690601e+01 | -1.63160582e+01 3.80466009e+00 1.17690601e+01 1 8.98344277e+00 2.07923940e+00 -3.23386825e+00 | 8.98344277e+00 2.07923940e+00 -3.23386825e+00 2 2.71212404e+01 -6.58233385e-01 -6.49445100e+00 | 2.71212404e+01 -6.58233385e-01 -6.49445100e+00 3 -1.97886249e+01 -5.22566611e+00 -2.04074084e+00 | -1.97886249e+01 -5.22566611e+00 -2.04074084e+00 4 -1.63160582e+01 3.80466009e+00 1.17690601e+01 | -1.63160582e+01 3.80466009e+00 1.17690601e+01 5 8.98344277e+00 2.07923940e+00 -3.23386825e+00 | 8.98344277e+00 2.07923940e+00 -3.23386825e+00 6 2.71212404e+01 -6.58233385e-01 -6.49445100e+00 | 2.71212404e+01 -6.58233385e-01 -6.49445100e+00 7 -1.97886249e+01 -5.22566611e+00 -2.04074084e+00 | -1.97886249e+01 -5.22566611e+00 -2.04074084e+00 8 -1.63160582e+01 3.80466009e+00 1.17690601e+01 | -1.63160582e+01 3.80466009e+00 1.17690601e+01 9 8.98344277e+00 2.07923940e+00 -3.23386825e+00 | 8.98344277e+00 2.07923940e+00 -3.23386825e+00 10 2.71212404e+01 -6.58233385e-01 -6.49445100e+00 | 2.71212404e+01 -6.58233385e-01 -6.49445100e+00 11 -1.97886249e+01 -5.22566611e+00 -2.04074084e+00 | -1.97886249e+01 -5.22566611e+00 -2.04074084e+00 12 -1.63160582e+01 3.80466009e+00 1.17690601e+01 | -1.63160582e+01 3.80466009e+00 1.17690601e+01 13 8.98344277e+00 2.07923940e+00 -3.23386825e+00 | 8.98344277e+00 2.07923940e+00 -3.23386825e+00 14 2.71212404e+01 -6.58233385e-01 -6.49445100e+00 | 2.71212404e+01 -6.58233385e-01 -6.49445100e+00 15 -1.97886249e+01 -5.22566611e+00 -2.04074084e+00 | -1.97886249e+01 -5.22566611e+00 -2.04074084e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTF (Configuration in file "config-C-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)) = 19.861898245680994 2^p V(r_1,...,r_N) = 19.86189824568098 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 -3.65627788e+01 -7.75088426e-01 -3.07392581e+01 | -3.65627788e+01 -7.75088426e-01 -3.07392581e+01 1 2.89457614e+01 1.98101486e+01 -1.83075909e+01 | 2.89457614e+01 1.98101486e+01 -1.83075909e+01 2 2.03006034e+01 -2.61199904e+01 2.28873008e+01 | 2.03006034e+01 -2.61199904e+01 2.28873008e+01 3 -1.26835860e+01 7.08493025e+00 2.61595482e+01 | -1.26835860e+01 7.08493025e+00 2.61595482e+01 4 -3.65627788e+01 -7.75088426e-01 -3.07392581e+01 | -3.65627788e+01 -7.75088426e-01 -3.07392581e+01 5 2.89457614e+01 1.98101486e+01 -1.83075909e+01 | 2.89457614e+01 1.98101486e+01 -1.83075909e+01 6 2.03006034e+01 -2.61199904e+01 2.28873008e+01 | 2.03006034e+01 -2.61199904e+01 2.28873008e+01 7 -1.26835860e+01 7.08493025e+00 2.61595482e+01 | -1.26835860e+01 7.08493025e+00 2.61595482e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FFT (Configuration in file "config-C-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)) = 25.799710520969818 2^p V(r_1,...,r_N) = 25.799710520969796 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 -6.15853078e-01 -1.58564372e+01 -1.73797919e+01 | -6.15853078e-01 -1.58564372e+01 -1.73797919e+01 1 2.54773150e+01 2.40837345e+01 -1.04242587e+01 | 2.54773150e+01 2.40837345e+01 -1.04242587e+01 2 1.85927869e+01 -4.41102914e+01 1.33341053e+01 | 1.85927869e+01 -4.41102914e+01 1.33341053e+01 3 -4.34542489e+01 3.58829941e+01 1.44699454e+01 | -4.34542489e+01 3.58829941e+01 1.44699454e+01 4 -6.15853078e-01 -1.58564372e+01 -1.73797919e+01 | -6.15853078e-01 -1.58564372e+01 -1.73797919e+01 5 2.54773150e+01 2.40837345e+01 -1.04242587e+01 | 2.54773150e+01 2.40837345e+01 -1.04242587e+01 6 1.85927869e+01 -4.41102914e+01 1.33341053e+01 | 1.85927869e+01 -4.41102914e+01 1.33341053e+01 7 -4.34542489e+01 3.58829941e+01 1.44699454e+01 | -4.34542489e+01 3.58829941e+01 1.44699454e+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)) = 6.631084315595931 2^p V(r_1,...,r_N) = 6.63108431559612 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 -1.12605018e+01 -2.09993343e+00 -1.75209864e+00 | -1.12605018e+01 -2.09993343e+00 -1.75209864e+00 1 8.74075768e-01 -5.84858450e+00 -7.34202980e-01 | 8.74075768e-01 -5.84858450e+00 -7.34202980e-01 2 1.06145138e+01 1.43344369e+00 4.85812534e+00 | 1.06145138e+01 1.43344369e+00 4.85812534e+00 3 -2.28087707e-01 6.51507423e+00 -2.37182372e+00 | -2.28087707e-01 6.51507423e+00 -2.37182372e+00 4 -1.12605018e+01 -2.09993343e+00 -1.75209864e+00 | -1.12605018e+01 -2.09993343e+00 -1.75209864e+00 5 8.74075768e-01 -5.84858450e+00 -7.34202980e-01 | 8.74075768e-01 -5.84858450e+00 -7.34202980e-01 6 1.06145138e+01 1.43344369e+00 4.85812534e+00 | 1.06145138e+01 1.43344369e+00 4.85812534e+00 7 -2.28087707e-01 6.51507423e+00 -2.37182372e+00 | -2.28087707e-01 6.51507423e+00 -2.37182372e+00 8 -1.12605018e+01 -2.09993343e+00 -1.75209864e+00 | -1.12605018e+01 -2.09993343e+00 -1.75209864e+00 9 8.74075768e-01 -5.84858450e+00 -7.34202980e-01 | 8.74075768e-01 -5.84858450e+00 -7.34202980e-01 10 1.06145138e+01 1.43344369e+00 4.85812534e+00 | 1.06145138e+01 1.43344369e+00 4.85812534e+00 11 -2.28087707e-01 6.51507423e+00 -2.37182372e+00 | -2.28087707e-01 6.51507423e+00 -2.37182372e+00 12 -1.12605018e+01 -2.09993343e+00 -1.75209864e+00 | -1.12605018e+01 -2.09993343e+00 -1.75209864e+00 13 8.74075768e-01 -5.84858450e+00 -7.34202980e-01 | 8.74075768e-01 -5.84858450e+00 -7.34202980e-01 14 1.06145138e+01 1.43344369e+00 4.85812534e+00 | 1.06145138e+01 1.43344369e+00 4.85812534e+00 15 -2.28087707e-01 6.51507423e+00 -2.37182372e+00 | -2.28087707e-01 6.51507423e+00 -2.37182372e+00 16 -1.12605018e+01 -2.09993343e+00 -1.75209864e+00 | -1.12605018e+01 -2.09993343e+00 -1.75209864e+00 17 8.74075768e-01 -5.84858450e+00 -7.34202980e-01 | 8.74075768e-01 -5.84858450e+00 -7.34202980e-01 18 1.06145138e+01 1.43344369e+00 4.85812534e+00 | 1.06145138e+01 1.43344369e+00 4.85812534e+00 19 -2.28087707e-01 6.51507423e+00 -2.37182372e+00 | -2.28087707e-01 6.51507423e+00 -2.37182372e+00 20 -1.12605018e+01 -2.09993343e+00 -1.75209864e+00 | -1.12605018e+01 -2.09993343e+00 -1.75209864e+00 21 8.74075768e-01 -5.84858450e+00 -7.34202980e-01 | 8.74075768e-01 -5.84858450e+00 -7.34202980e-01 22 1.06145138e+01 1.43344369e+00 4.85812534e+00 | 1.06145138e+01 1.43344369e+00 4.85812534e+00 23 -2.28087707e-01 6.51507423e+00 -2.37182372e+00 | -2.28087707e-01 6.51507423e+00 -2.37182372e+00 24 -1.12605018e+01 -2.09993343e+00 -1.75209864e+00 | -1.12605018e+01 -2.09993343e+00 -1.75209864e+00 25 8.74075768e-01 -5.84858450e+00 -7.34202980e-01 | 8.74075768e-01 -5.84858450e+00 -7.34202980e-01 26 1.06145138e+01 1.43344369e+00 4.85812534e+00 | 1.06145138e+01 1.43344369e+00 4.85812534e+00 27 -2.28087707e-01 6.51507423e+00 -2.37182372e+00 | -2.28087707e-01 6.51507423e+00 -2.37182372e+00 28 -1.12605018e+01 -2.09993343e+00 -1.75209864e+00 | -1.12605018e+01 -2.09993343e+00 -1.75209864e+00 29 8.74075768e-01 -5.84858450e+00 -7.34202980e-01 | 8.74075768e-01 -5.84858450e+00 -7.34202980e-01 30 1.06145138e+01 1.43344369e+00 4.85812534e+00 | 1.06145138e+01 1.43344369e+00 4.85812534e+00 31 -2.28087707e-01 6.51507423e+00 -2.37182372e+00 | -2.28087707e-01 6.51507423e+00 -2.37182372e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 0.6225145885221651 2^p V(r_1,...,r_N) = 0.6225145885221242 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.20830244e+00 3.02733957e+00 -1.34509542e+01 | -5.20830244e+00 3.02733957e+00 -1.34509542e+01 1 6.98253121e+00 -4.74436396e+00 -1.56049523e+01 | 6.98253121e+00 -4.74436396e+00 -1.56049523e+01 2 -2.75836025e+00 1.14275478e+01 1.38952686e+01 | -2.75836025e+00 1.14275478e+01 1.38952686e+01 3 9.84131484e-01 -9.71052338e+00 1.51606379e+01 | 9.84131484e-01 -9.71052338e+00 1.51606379e+01 4 -5.20830244e+00 3.02733957e+00 -1.34509542e+01 | -5.20830244e+00 3.02733957e+00 -1.34509542e+01 5 6.98253121e+00 -4.74436396e+00 -1.56049523e+01 | 6.98253121e+00 -4.74436396e+00 -1.56049523e+01 6 -2.75836025e+00 1.14275478e+01 1.38952686e+01 | -2.75836025e+00 1.14275478e+01 1.38952686e+01 7 9.84131484e-01 -9.71052338e+00 1.51606379e+01 | 9.84131484e-01 -9.71052338e+00 1.51606379e+01 8 -5.20830244e+00 3.02733957e+00 -1.34509542e+01 | -5.20830244e+00 3.02733957e+00 -1.34509542e+01 9 6.98253121e+00 -4.74436396e+00 -1.56049523e+01 | 6.98253121e+00 -4.74436396e+00 -1.56049523e+01 10 -2.75836025e+00 1.14275478e+01 1.38952686e+01 | -2.75836025e+00 1.14275478e+01 1.38952686e+01 11 9.84131484e-01 -9.71052338e+00 1.51606379e+01 | 9.84131484e-01 -9.71052338e+00 1.51606379e+01 12 -5.20830244e+00 3.02733957e+00 -1.34509542e+01 | -5.20830244e+00 3.02733957e+00 -1.34509542e+01 13 6.98253121e+00 -4.74436396e+00 -1.56049523e+01 | 6.98253121e+00 -4.74436396e+00 -1.56049523e+01 14 -2.75836025e+00 1.14275478e+01 1.38952686e+01 | -2.75836025e+00 1.14275478e+01 1.38952686e+01 15 9.84131484e-01 -9.71052338e+00 1.51606379e+01 | 9.84131484e-01 -9.71052338e+00 1.51606379e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 71.44178599984703 2^p V(r_1,...,r_N) = 71.44178599984693 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 1.66552462e+01 -3.56214421e+01 -3.78288160e+01 | 1.66552462e+01 -3.56214421e+01 -3.78288160e+01 1 -7.35884022e+00 1.57790583e+01 -3.16476577e+00 | -7.35884022e+00 1.57790583e+01 -3.16476577e+00 2 -3.57675500e+01 -3.21444495e+01 1.57630081e+01 | -3.57675500e+01 -3.21444495e+01 1.57630081e+01 3 2.64711440e+01 5.19868333e+01 2.52305736e+01 | 2.64711440e+01 5.19868333e+01 2.52305736e+01 4 1.66552462e+01 -3.56214421e+01 -3.78288160e+01 | 1.66552462e+01 -3.56214421e+01 -3.78288160e+01 5 -7.35884022e+00 1.57790583e+01 -3.16476577e+00 | -7.35884022e+00 1.57790583e+01 -3.16476577e+00 6 -3.57675500e+01 -3.21444495e+01 1.57630081e+01 | -3.57675500e+01 -3.21444495e+01 1.57630081e+01 7 2.64711440e+01 5.19868333e+01 2.52305736e+01 | 2.64711440e+01 5.19868333e+01 2.52305736e+01 8 1.66552462e+01 -3.56214421e+01 -3.78288160e+01 | 1.66552462e+01 -3.56214421e+01 -3.78288160e+01 9 -7.35884022e+00 1.57790583e+01 -3.16476577e+00 | -7.35884022e+00 1.57790583e+01 -3.16476577e+00 10 -3.57675500e+01 -3.21444495e+01 1.57630081e+01 | -3.57675500e+01 -3.21444495e+01 1.57630081e+01 11 2.64711440e+01 5.19868333e+01 2.52305736e+01 | 2.64711440e+01 5.19868333e+01 2.52305736e+01 12 1.66552462e+01 -3.56214421e+01 -3.78288160e+01 | 1.66552462e+01 -3.56214421e+01 -3.78288160e+01 13 -7.35884022e+00 1.57790583e+01 -3.16476577e+00 | -7.35884022e+00 1.57790583e+01 -3.16476577e+00 14 -3.57675500e+01 -3.21444495e+01 1.57630081e+01 | -3.57675500e+01 -3.21444495e+01 1.57630081e+01 15 2.64711440e+01 5.19868333e+01 2.52305736e+01 | 2.64711440e+01 5.19868333e+01 2.52305736e+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)) = -3.409516613173042 2^p V(r_1,...,r_N) = -3.409516613173048 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.28330861e+00 -1.35606910e+01 -7.51279894e+00 | 5.28330861e+00 -1.35606910e+01 -7.51279894e+00 1 -8.72605409e+00 1.07775729e+01 -1.21447601e+01 | -8.72605409e+00 1.07775729e+01 -1.21447601e+01 2 2.20756667e+00 -6.47936959e+00 7.02087540e+00 | 2.20756667e+00 -6.47936959e+00 7.02087540e+00 3 1.23517881e+00 9.26248769e+00 1.26366837e+01 | 1.23517881e+00 9.26248769e+00 1.26366837e+01 4 5.28330861e+00 -1.35606910e+01 -7.51279894e+00 | 5.28330861e+00 -1.35606910e+01 -7.51279894e+00 5 -8.72605409e+00 1.07775729e+01 -1.21447601e+01 | -8.72605409e+00 1.07775729e+01 -1.21447601e+01 6 2.20756667e+00 -6.47936959e+00 7.02087540e+00 | 2.20756667e+00 -6.47936959e+00 7.02087540e+00 7 1.23517881e+00 9.26248769e+00 1.26366837e+01 | 1.23517881e+00 9.26248769e+00 1.26366837e+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)) = 30.5623007637858 2^p V(r_1,...,r_N) = 30.562300763785835 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 -2.23828023e+01 -3.00066757e+00 -1.45234694e+01 | -2.23828023e+01 -3.00066757e+00 -1.45234694e+01 1 1.56871218e+01 -1.24397657e+01 -6.15770944e+00 | 1.56871218e+01 -1.24397657e+01 -6.15770944e+00 2 2.18549476e+01 8.84193098e+00 1.75432285e+01 | 2.18549476e+01 8.84193098e+00 1.75432285e+01 3 -1.51592670e+01 6.59850229e+00 3.13795037e+00 | -1.51592670e+01 6.59850229e+00 3.13795037e+00 4 -2.23828023e+01 -3.00066757e+00 -1.45234694e+01 | -2.23828023e+01 -3.00066757e+00 -1.45234694e+01 5 1.56871218e+01 -1.24397657e+01 -6.15770944e+00 | 1.56871218e+01 -1.24397657e+01 -6.15770944e+00 6 2.18549476e+01 8.84193098e+00 1.75432285e+01 | 2.18549476e+01 8.84193098e+00 1.75432285e+01 7 -1.51592670e+01 6.59850229e+00 3.13795037e+00 | -1.51592670e+01 6.59850229e+00 3.13795037e+00 8 -2.23828023e+01 -3.00066757e+00 -1.45234694e+01 | -2.23828023e+01 -3.00066757e+00 -1.45234694e+01 9 1.56871218e+01 -1.24397657e+01 -6.15770944e+00 | 1.56871218e+01 -1.24397657e+01 -6.15770944e+00 10 2.18549476e+01 8.84193098e+00 1.75432285e+01 | 2.18549476e+01 8.84193098e+00 1.75432285e+01 11 -1.51592670e+01 6.59850229e+00 3.13795037e+00 | -1.51592670e+01 6.59850229e+00 3.13795037e+00 12 -2.23828023e+01 -3.00066757e+00 -1.45234694e+01 | -2.23828023e+01 -3.00066757e+00 -1.45234694e+01 13 1.56871218e+01 -1.24397657e+01 -6.15770944e+00 | 1.56871218e+01 -1.24397657e+01 -6.15770944e+00 14 2.18549476e+01 8.84193098e+00 1.75432285e+01 | 2.18549476e+01 8.84193098e+00 1.75432285e+01 15 -1.51592670e+01 6.59850229e+00 3.13795037e+00 | -1.51592670e+01 6.59850229e+00 3.13795037e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -1.0076926509161412 2^p V(r_1,...,r_N) = -1.0076926509161441 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 -8.71375595e+00 -1.26665490e+01 -1.63479592e+01 | -8.71375595e+00 -1.26665490e+01 -1.63479592e+01 1 1.53597214e+01 5.10318757e+00 -5.93154034e+00 | 1.53597214e+01 5.10318757e+00 -5.93154034e+00 2 8.50953371e+00 1.18603030e+00 9.16171029e+00 | 8.50953371e+00 1.18603030e+00 9.16171029e+00 3 -1.51554992e+01 6.37733111e+00 1.31177892e+01 | -1.51554992e+01 6.37733111e+00 1.31177892e+01 4 -8.71375595e+00 -1.26665490e+01 -1.63479592e+01 | -8.71375595e+00 -1.26665490e+01 -1.63479592e+01 5 1.53597214e+01 5.10318757e+00 -5.93154034e+00 | 1.53597214e+01 5.10318757e+00 -5.93154034e+00 6 8.50953371e+00 1.18603030e+00 9.16171029e+00 | 8.50953371e+00 1.18603030e+00 9.16171029e+00 7 -1.51554992e+01 6.37733111e+00 1.31177892e+01 | -1.51554992e+01 6.37733111e+00 1.31177892e+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)) = 0.9722091629723444 2^p V(r_1,...,r_N) = 0.9722091629723436 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 -1.00619800e+01 -1.53080495e+01 -6.33938663e+00 | -1.00619800e+01 -1.53080495e+01 -6.33938663e+00 1 6.24838992e+00 8.90213153e+00 -2.01640892e+00 | 6.24838992e+00 8.90213153e+00 -2.01640892e+00 2 1.99602433e+01 -1.03365510e+01 5.78313538e+00 | 1.99602433e+01 -1.03365510e+01 5.78313538e+00 3 -1.61466532e+01 1.67424689e+01 2.57266017e+00 | -1.61466532e+01 1.67424689e+01 2.57266017e+00 4 -1.00619800e+01 -1.53080495e+01 -6.33938663e+00 | -1.00619800e+01 -1.53080495e+01 -6.33938663e+00 5 6.24838992e+00 8.90213153e+00 -2.01640892e+00 | 6.24838992e+00 8.90213153e+00 -2.01640892e+00 6 1.99602433e+01 -1.03365510e+01 5.78313538e+00 | 1.99602433e+01 -1.03365510e+01 5.78313538e+00 7 -1.61466532e+01 1.67424689e+01 2.57266017e+00 | -1.61466532e+01 1.67424689e+01 2.57266017e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = TTT (Configuration in file "config-CFe-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)) = -54.79671141593739 2^p V(r_1,...,r_N) = -54.79671141593738 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.16700379e+00 -8.46385270e+00 -2.10250396e+00 | 5.16700379e+00 -8.46385270e+00 -2.10250396e+00 1 -9.24244771e+00 -1.71393570e+01 2.17606864e+01 | -9.24244771e+00 -1.71393570e+01 2.17606864e+01 2 -2.11611882e+00 1.76829278e+01 -2.09569915e+01 | -2.11611882e+00 1.76829278e+01 -2.09569915e+01 3 6.19156275e+00 7.92028192e+00 1.29880907e+00 | 6.19156275e+00 7.92028192e+00 1.29880907e+00 4 5.16700379e+00 -8.46385270e+00 -2.10250396e+00 | 5.16700379e+00 -8.46385270e+00 -2.10250396e+00 5 -9.24244771e+00 -1.71393570e+01 2.17606864e+01 | -9.24244771e+00 -1.71393570e+01 2.17606864e+01 6 -2.11611882e+00 1.76829278e+01 -2.09569915e+01 | -2.11611882e+00 1.76829278e+01 -2.09569915e+01 7 6.19156275e+00 7.92028192e+00 1.29880907e+00 | 6.19156275e+00 7.92028192e+00 1.29880907e+00 8 5.16700379e+00 -8.46385270e+00 -2.10250396e+00 | 5.16700379e+00 -8.46385270e+00 -2.10250396e+00 9 -9.24244771e+00 -1.71393570e+01 2.17606864e+01 | -9.24244771e+00 -1.71393570e+01 2.17606864e+01 10 -2.11611882e+00 1.76829278e+01 -2.09569915e+01 | -2.11611882e+00 1.76829278e+01 -2.09569915e+01 11 6.19156275e+00 7.92028192e+00 1.29880907e+00 | 6.19156275e+00 7.92028192e+00 1.29880907e+00 12 5.16700379e+00 -8.46385270e+00 -2.10250396e+00 | 5.16700379e+00 -8.46385270e+00 -2.10250396e+00 13 -9.24244771e+00 -1.71393570e+01 2.17606864e+01 | -9.24244771e+00 -1.71393570e+01 2.17606864e+01 14 -2.11611882e+00 1.76829278e+01 -2.09569915e+01 | -2.11611882e+00 1.76829278e+01 -2.09569915e+01 15 6.19156275e+00 7.92028192e+00 1.29880907e+00 | 6.19156275e+00 7.92028192e+00 1.29880907e+00 16 5.16700379e+00 -8.46385270e+00 -2.10250396e+00 | 5.16700379e+00 -8.46385270e+00 -2.10250396e+00 17 -9.24244771e+00 -1.71393570e+01 2.17606864e+01 | -9.24244771e+00 -1.71393570e+01 2.17606864e+01 18 -2.11611882e+00 1.76829278e+01 -2.09569915e+01 | -2.11611882e+00 1.76829278e+01 -2.09569915e+01 19 6.19156275e+00 7.92028192e+00 1.29880907e+00 | 6.19156275e+00 7.92028192e+00 1.29880907e+00 20 5.16700379e+00 -8.46385270e+00 -2.10250396e+00 | 5.16700379e+00 -8.46385270e+00 -2.10250396e+00 21 -9.24244771e+00 -1.71393570e+01 2.17606864e+01 | -9.24244771e+00 -1.71393570e+01 2.17606864e+01 22 -2.11611882e+00 1.76829278e+01 -2.09569915e+01 | -2.11611882e+00 1.76829278e+01 -2.09569915e+01 23 6.19156275e+00 7.92028192e+00 1.29880907e+00 | 6.19156275e+00 7.92028192e+00 1.29880907e+00 24 5.16700379e+00 -8.46385270e+00 -2.10250396e+00 | 5.16700379e+00 -8.46385270e+00 -2.10250396e+00 25 -9.24244771e+00 -1.71393570e+01 2.17606864e+01 | -9.24244771e+00 -1.71393570e+01 2.17606864e+01 26 -2.11611882e+00 1.76829278e+01 -2.09569915e+01 | -2.11611882e+00 1.76829278e+01 -2.09569915e+01 27 6.19156275e+00 7.92028192e+00 1.29880907e+00 | 6.19156275e+00 7.92028192e+00 1.29880907e+00 28 5.16700379e+00 -8.46385270e+00 -2.10250396e+00 | 5.16700379e+00 -8.46385270e+00 -2.10250396e+00 29 -9.24244771e+00 -1.71393570e+01 2.17606864e+01 | -9.24244771e+00 -1.71393570e+01 2.17606864e+01 30 -2.11611882e+00 1.76829278e+01 -2.09569915e+01 | -2.11611882e+00 1.76829278e+01 -2.09569915e+01 31 6.19156275e+00 7.92028192e+00 1.29880907e+00 | 6.19156275e+00 7.92028192e+00 1.29880907e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = TTF (Configuration in file "config-CFe-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)) = -41.23780672296437 2^p V(r_1,...,r_N) = -41.23780672296435 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 -1.18928322e+01 5.09566294e+00 -3.32723647e+00 | -1.18928322e+01 5.09566294e+00 -3.32723647e+00 1 8.91444168e+00 -9.16101265e+00 -2.81376548e+00 | 8.91444168e+00 -9.16101265e+00 -2.81376548e+00 2 5.72070763e+00 5.79338428e+00 4.28609031e+00 | 5.72070763e+00 5.79338428e+00 4.28609031e+00 3 -2.74231714e+00 -1.72803457e+00 1.85491164e+00 | -2.74231714e+00 -1.72803457e+00 1.85491164e+00 4 -1.18928322e+01 5.09566294e+00 -3.32723647e+00 | -1.18928322e+01 5.09566294e+00 -3.32723647e+00 5 8.91444168e+00 -9.16101265e+00 -2.81376548e+00 | 8.91444168e+00 -9.16101265e+00 -2.81376548e+00 6 5.72070763e+00 5.79338428e+00 4.28609031e+00 | 5.72070763e+00 5.79338428e+00 4.28609031e+00 7 -2.74231714e+00 -1.72803457e+00 1.85491164e+00 | -2.74231714e+00 -1.72803457e+00 1.85491164e+00 8 -1.18928322e+01 5.09566294e+00 -3.32723647e+00 | -1.18928322e+01 5.09566294e+00 -3.32723647e+00 9 8.91444168e+00 -9.16101265e+00 -2.81376548e+00 | 8.91444168e+00 -9.16101265e+00 -2.81376548e+00 10 5.72070763e+00 5.79338428e+00 4.28609031e+00 | 5.72070763e+00 5.79338428e+00 4.28609031e+00 11 -2.74231714e+00 -1.72803457e+00 1.85491164e+00 | -2.74231714e+00 -1.72803457e+00 1.85491164e+00 12 -1.18928322e+01 5.09566294e+00 -3.32723647e+00 | -1.18928322e+01 5.09566294e+00 -3.32723647e+00 13 8.91444168e+00 -9.16101265e+00 -2.81376548e+00 | 8.91444168e+00 -9.16101265e+00 -2.81376548e+00 14 5.72070763e+00 5.79338428e+00 4.28609031e+00 | 5.72070763e+00 5.79338428e+00 4.28609031e+00 15 -2.74231714e+00 -1.72803457e+00 1.85491164e+00 | -2.74231714e+00 -1.72803457e+00 1.85491164e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = TFT (Configuration in file "config-CFe-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)) = -59.61572144341897 2^p V(r_1,...,r_N) = -59.61572144341901 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 2.32770610e+00 -6.81108793e+00 -2.55430630e+00 | 2.32770610e+00 -6.81108793e+00 -2.55430630e+00 1 -7.89031274e-01 3.61507353e+00 -1.14945502e+00 | -7.89031274e-01 3.61507353e+00 -1.14945502e+00 2 -1.04017232e+00 -4.98892503e+00 1.09546789e+00 | -1.04017232e+00 -4.98892503e+00 1.09546789e+00 3 -4.98502508e-01 8.18493943e+00 2.60829342e+00 | -4.98502508e-01 8.18493943e+00 2.60829342e+00 4 2.32770610e+00 -6.81108793e+00 -2.55430630e+00 | 2.32770610e+00 -6.81108793e+00 -2.55430630e+00 5 -7.89031274e-01 3.61507353e+00 -1.14945502e+00 | -7.89031274e-01 3.61507353e+00 -1.14945502e+00 6 -1.04017232e+00 -4.98892503e+00 1.09546789e+00 | -1.04017232e+00 -4.98892503e+00 1.09546789e+00 7 -4.98502508e-01 8.18493943e+00 2.60829342e+00 | -4.98502508e-01 8.18493943e+00 2.60829342e+00 8 2.32770610e+00 -6.81108793e+00 -2.55430630e+00 | 2.32770610e+00 -6.81108793e+00 -2.55430630e+00 9 -7.89031274e-01 3.61507353e+00 -1.14945502e+00 | -7.89031274e-01 3.61507353e+00 -1.14945502e+00 10 -1.04017232e+00 -4.98892503e+00 1.09546789e+00 | -1.04017232e+00 -4.98892503e+00 1.09546789e+00 11 -4.98502508e-01 8.18493943e+00 2.60829342e+00 | -4.98502508e-01 8.18493943e+00 2.60829342e+00 12 2.32770610e+00 -6.81108793e+00 -2.55430630e+00 | 2.32770610e+00 -6.81108793e+00 -2.55430630e+00 13 -7.89031274e-01 3.61507353e+00 -1.14945502e+00 | -7.89031274e-01 3.61507353e+00 -1.14945502e+00 14 -1.04017232e+00 -4.98892503e+00 1.09546789e+00 | -1.04017232e+00 -4.98892503e+00 1.09546789e+00 15 -4.98502508e-01 8.18493943e+00 2.60829342e+00 | -4.98502508e-01 8.18493943e+00 2.60829342e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = TFF (Configuration in file "config-CFe-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)) = -17.090143896796697 2^p V(r_1,...,r_N) = -17.090143896796693 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 -4.14318310e+00 -8.84021843e+00 -3.74066674e+00 | -4.14318310e+00 -8.84021843e+00 -3.74066674e+00 1 2.82223055e+00 1.08144492e+01 -6.95951891e+00 | 2.82223055e+00 1.08144492e+01 -6.95951891e+00 2 6.57280149e+00 -9.32937094e+00 6.00434742e+00 | 6.57280149e+00 -9.32937094e+00 6.00434742e+00 3 -5.25184894e+00 7.35514017e+00 4.69583823e+00 | -5.25184894e+00 7.35514017e+00 4.69583823e+00 4 -4.14318310e+00 -8.84021843e+00 -3.74066674e+00 | -4.14318310e+00 -8.84021843e+00 -3.74066674e+00 5 2.82223055e+00 1.08144492e+01 -6.95951891e+00 | 2.82223055e+00 1.08144492e+01 -6.95951891e+00 6 6.57280149e+00 -9.32937094e+00 6.00434742e+00 | 6.57280149e+00 -9.32937094e+00 6.00434742e+00 7 -5.25184894e+00 7.35514017e+00 4.69583823e+00 | -5.25184894e+00 7.35514017e+00 4.69583823e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = FTT (Configuration in file "config-CFe-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 18.739051765867497 2^p V(r_1,...,r_N) = 18.73905176586754 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 -4.17222985e+01 -1.47405778e+01 -3.69545762e+01 | -4.17222985e+01 -1.47405778e+01 -3.69545762e+01 1 2.61187125e+01 1.96903735e+01 -1.86091741e+01 | 2.61187125e+01 1.96903735e+01 -1.86091741e+01 2 3.86859708e+01 -1.67477400e+01 3.89007879e+01 | 3.86859708e+01 -1.67477400e+01 3.89007879e+01 3 -2.30823849e+01 1.17979443e+01 1.66629623e+01 | -2.30823849e+01 1.17979443e+01 1.66629623e+01 4 -4.17222985e+01 -1.47405778e+01 -3.69545762e+01 | -4.17222985e+01 -1.47405778e+01 -3.69545762e+01 5 2.61187125e+01 1.96903735e+01 -1.86091741e+01 | 2.61187125e+01 1.96903735e+01 -1.86091741e+01 6 3.86859708e+01 -1.67477400e+01 3.89007879e+01 | 3.86859708e+01 -1.67477400e+01 3.89007879e+01 7 -2.30823849e+01 1.17979443e+01 1.66629623e+01 | -2.30823849e+01 1.17979443e+01 1.66629623e+01 8 -4.17222985e+01 -1.47405778e+01 -3.69545762e+01 | -4.17222985e+01 -1.47405778e+01 -3.69545762e+01 9 2.61187125e+01 1.96903735e+01 -1.86091741e+01 | 2.61187125e+01 1.96903735e+01 -1.86091741e+01 10 3.86859708e+01 -1.67477400e+01 3.89007879e+01 | 3.86859708e+01 -1.67477400e+01 3.89007879e+01 11 -2.30823849e+01 1.17979443e+01 1.66629623e+01 | -2.30823849e+01 1.17979443e+01 1.66629623e+01 12 -4.17222985e+01 -1.47405778e+01 -3.69545762e+01 | -4.17222985e+01 -1.47405778e+01 -3.69545762e+01 13 2.61187125e+01 1.96903735e+01 -1.86091741e+01 | 2.61187125e+01 1.96903735e+01 -1.86091741e+01 14 3.86859708e+01 -1.67477400e+01 3.89007879e+01 | 3.86859708e+01 -1.67477400e+01 3.89007879e+01 15 -2.30823849e+01 1.17979443e+01 1.66629623e+01 | -2.30823849e+01 1.17979443e+01 1.66629623e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = FTF (Configuration in file "config-CFe-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)) = -18.629327676154187 2^p V(r_1,...,r_N) = -18.62932767615419 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 -2.73197383e+00 -4.43518770e+00 -6.15878533e+00 | -2.73197383e+00 -4.43518770e+00 -6.15878533e+00 1 1.01583221e+01 4.74014990e+00 -1.25835029e+01 | 1.01583221e+01 4.74014990e+00 -1.25835029e+01 2 8.53614481e+00 -8.27869375e+00 6.66506490e+00 | 8.53614481e+00 -8.27869375e+00 6.66506490e+00 3 -1.59624931e+01 7.97373156e+00 1.20772234e+01 | -1.59624931e+01 7.97373156e+00 1.20772234e+01 4 -2.73197383e+00 -4.43518770e+00 -6.15878533e+00 | -2.73197383e+00 -4.43518770e+00 -6.15878533e+00 5 1.01583221e+01 4.74014990e+00 -1.25835029e+01 | 1.01583221e+01 4.74014990e+00 -1.25835029e+01 6 8.53614481e+00 -8.27869375e+00 6.66506490e+00 | 8.53614481e+00 -8.27869375e+00 6.66506490e+00 7 -1.59624931e+01 7.97373156e+00 1.20772234e+01 | -1.59624931e+01 7.97373156e+00 1.20772234e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = FFT (Configuration in file "config-CFe-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)) = -24.25758472151088 2^p V(r_1,...,r_N) = -24.25758472151089 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.02236356e+00 -1.16044269e+01 1.03335930e+01 | -5.02236356e+00 -1.16044269e+01 1.03335930e+01 1 2.37586444e+00 9.19527263e+00 -1.44770432e+00 | 2.37586444e+00 9.19527263e+00 -1.44770432e+00 2 5.14892470e+00 -1.17557390e+01 -5.13525318e+00 | 5.14892470e+00 -1.17557390e+01 -5.13525318e+00 3 -2.50242558e+00 1.41648933e+01 -3.75063555e+00 | -2.50242558e+00 1.41648933e+01 -3.75063555e+00 4 -5.02236356e+00 -1.16044269e+01 1.03335930e+01 | -5.02236356e+00 -1.16044269e+01 1.03335930e+01 5 2.37586444e+00 9.19527263e+00 -1.44770432e+00 | 2.37586444e+00 9.19527263e+00 -1.44770432e+00 6 5.14892470e+00 -1.17557390e+01 -5.13525318e+00 | 5.14892470e+00 -1.17557390e+01 -5.13525318e+00 7 -2.50242558e+00 1.41648933e+01 -3.75063555e+00 | -2.50242558e+00 1.41648933e+01 -3.75063555e+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.