!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_KimJungLee_2010_FeNbC__MO_072689718616_001 Supported species : C Fe Nb 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)) = -46.51957787131682 2^p V(r_1,...,r_N) = -46.51957787131679 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 1.29454345e+01 -3.93171129e+00 4.70614937e+00 | 1.29454345e+01 -3.93171129e+00 4.70614937e+00 1 -7.00186081e+00 -2.96698241e+00 -1.41030253e+01 | -7.00186081e+00 -2.96698241e+00 -1.41030253e+01 2 -1.32304508e+01 -3.73069323e+00 5.22130840e+00 | -1.32304508e+01 -3.73069323e+00 5.22130840e+00 3 7.28687710e+00 1.06293869e+01 4.17556749e+00 | 7.28687710e+00 1.06293869e+01 4.17556749e+00 4 1.29454345e+01 -3.93171129e+00 4.70614937e+00 | 1.29454345e+01 -3.93171129e+00 4.70614937e+00 5 -7.00186081e+00 -2.96698241e+00 -1.41030253e+01 | -7.00186081e+00 -2.96698241e+00 -1.41030253e+01 6 -1.32304508e+01 -3.73069323e+00 5.22130840e+00 | -1.32304508e+01 -3.73069323e+00 5.22130840e+00 7 7.28687710e+00 1.06293869e+01 4.17556749e+00 | 7.28687710e+00 1.06293869e+01 4.17556749e+00 8 1.29454345e+01 -3.93171129e+00 4.70614937e+00 | 1.29454345e+01 -3.93171129e+00 4.70614937e+00 9 -7.00186081e+00 -2.96698241e+00 -1.41030253e+01 | -7.00186081e+00 -2.96698241e+00 -1.41030253e+01 10 -1.32304508e+01 -3.73069323e+00 5.22130840e+00 | -1.32304508e+01 -3.73069323e+00 5.22130840e+00 11 7.28687710e+00 1.06293869e+01 4.17556749e+00 | 7.28687710e+00 1.06293869e+01 4.17556749e+00 12 1.29454345e+01 -3.93171129e+00 4.70614937e+00 | 1.29454345e+01 -3.93171129e+00 4.70614937e+00 13 -7.00186081e+00 -2.96698241e+00 -1.41030253e+01 | -7.00186081e+00 -2.96698241e+00 -1.41030253e+01 14 -1.32304508e+01 -3.73069323e+00 5.22130840e+00 | -1.32304508e+01 -3.73069323e+00 5.22130840e+00 15 7.28687710e+00 1.06293869e+01 4.17556749e+00 | 7.28687710e+00 1.06293869e+01 4.17556749e+00 16 1.29454345e+01 -3.93171129e+00 4.70614937e+00 | 1.29454345e+01 -3.93171129e+00 4.70614937e+00 17 -7.00186081e+00 -2.96698241e+00 -1.41030253e+01 | -7.00186081e+00 -2.96698241e+00 -1.41030253e+01 18 -1.32304508e+01 -3.73069323e+00 5.22130840e+00 | -1.32304508e+01 -3.73069323e+00 5.22130840e+00 19 7.28687710e+00 1.06293869e+01 4.17556749e+00 | 7.28687710e+00 1.06293869e+01 4.17556749e+00 20 1.29454345e+01 -3.93171129e+00 4.70614937e+00 | 1.29454345e+01 -3.93171129e+00 4.70614937e+00 21 -7.00186081e+00 -2.96698241e+00 -1.41030253e+01 | -7.00186081e+00 -2.96698241e+00 -1.41030253e+01 22 -1.32304508e+01 -3.73069323e+00 5.22130840e+00 | -1.32304508e+01 -3.73069323e+00 5.22130840e+00 23 7.28687710e+00 1.06293869e+01 4.17556749e+00 | 7.28687710e+00 1.06293869e+01 4.17556749e+00 24 1.29454345e+01 -3.93171129e+00 4.70614937e+00 | 1.29454345e+01 -3.93171129e+00 4.70614937e+00 25 -7.00186081e+00 -2.96698241e+00 -1.41030253e+01 | -7.00186081e+00 -2.96698241e+00 -1.41030253e+01 26 -1.32304508e+01 -3.73069323e+00 5.22130840e+00 | -1.32304508e+01 -3.73069323e+00 5.22130840e+00 27 7.28687710e+00 1.06293869e+01 4.17556749e+00 | 7.28687710e+00 1.06293869e+01 4.17556749e+00 28 1.29454345e+01 -3.93171129e+00 4.70614937e+00 | 1.29454345e+01 -3.93171129e+00 4.70614937e+00 29 -7.00186081e+00 -2.96698241e+00 -1.41030253e+01 | -7.00186081e+00 -2.96698241e+00 -1.41030253e+01 30 -1.32304508e+01 -3.73069323e+00 5.22130840e+00 | -1.32304508e+01 -3.73069323e+00 5.22130840e+00 31 7.28687710e+00 1.06293869e+01 4.17556749e+00 | 7.28687710e+00 1.06293869e+01 4.17556749e+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)) = -9.44380176901225 2^p V(r_1,...,r_N) = -9.44380176901221 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 9.59173818e+00 -6.35744984e+00 -3.47184078e+01 | 9.59173818e+00 -6.35744984e+00 -3.47184078e+01 1 6.74879378e-01 -1.52630409e+01 -1.24137140e+01 | 6.74879378e-01 -1.52630409e+01 -1.24137140e+01 2 -1.08849193e+01 1.69115982e+01 2.40384389e+01 | -1.08849193e+01 1.69115982e+01 2.40384389e+01 3 6.18301719e-01 4.70889247e+00 2.30936829e+01 | 6.18301719e-01 4.70889247e+00 2.30936829e+01 4 9.59173818e+00 -6.35744984e+00 -3.47184078e+01 | 9.59173818e+00 -6.35744984e+00 -3.47184078e+01 5 6.74879378e-01 -1.52630409e+01 -1.24137140e+01 | 6.74879378e-01 -1.52630409e+01 -1.24137140e+01 6 -1.08849193e+01 1.69115982e+01 2.40384389e+01 | -1.08849193e+01 1.69115982e+01 2.40384389e+01 7 6.18301719e-01 4.70889247e+00 2.30936829e+01 | 6.18301719e-01 4.70889247e+00 2.30936829e+01 8 9.59173818e+00 -6.35744984e+00 -3.47184078e+01 | 9.59173818e+00 -6.35744984e+00 -3.47184078e+01 9 6.74879378e-01 -1.52630409e+01 -1.24137140e+01 | 6.74879378e-01 -1.52630409e+01 -1.24137140e+01 10 -1.08849193e+01 1.69115982e+01 2.40384389e+01 | -1.08849193e+01 1.69115982e+01 2.40384389e+01 11 6.18301719e-01 4.70889247e+00 2.30936829e+01 | 6.18301719e-01 4.70889247e+00 2.30936829e+01 12 9.59173818e+00 -6.35744984e+00 -3.47184078e+01 | 9.59173818e+00 -6.35744984e+00 -3.47184078e+01 13 6.74879378e-01 -1.52630409e+01 -1.24137140e+01 | 6.74879378e-01 -1.52630409e+01 -1.24137140e+01 14 -1.08849193e+01 1.69115982e+01 2.40384389e+01 | -1.08849193e+01 1.69115982e+01 2.40384389e+01 15 6.18301719e-01 4.70889247e+00 2.30936829e+01 | 6.18301719e-01 4.70889247e+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)) = 28.67871421394841 2^p V(r_1,...,r_N) = 28.67871421394841 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 -1.56390307e+01 -8.14293659e+00 | 2.31936655e+01 -1.56390307e+01 -8.14293659e+00 1 8.62634502e-01 3.73475240e+01 -8.13050221e+00 | 8.62634502e-01 3.73475240e+01 -8.13050221e+00 2 -1.30680745e+01 -3.29585308e+01 8.58816165e+00 | -1.30680745e+01 -3.29585308e+01 8.58816165e+00 3 -1.09882254e+01 1.12500376e+01 7.68527716e+00 | -1.09882254e+01 1.12500376e+01 7.68527716e+00 4 2.31936655e+01 -1.56390307e+01 -8.14293659e+00 | 2.31936655e+01 -1.56390307e+01 -8.14293659e+00 5 8.62634502e-01 3.73475240e+01 -8.13050221e+00 | 8.62634502e-01 3.73475240e+01 -8.13050221e+00 6 -1.30680745e+01 -3.29585308e+01 8.58816165e+00 | -1.30680745e+01 -3.29585308e+01 8.58816165e+00 7 -1.09882254e+01 1.12500376e+01 7.68527716e+00 | -1.09882254e+01 1.12500376e+01 7.68527716e+00 8 2.31936655e+01 -1.56390307e+01 -8.14293659e+00 | 2.31936655e+01 -1.56390307e+01 -8.14293659e+00 9 8.62634502e-01 3.73475240e+01 -8.13050221e+00 | 8.62634502e-01 3.73475240e+01 -8.13050221e+00 10 -1.30680745e+01 -3.29585308e+01 8.58816165e+00 | -1.30680745e+01 -3.29585308e+01 8.58816165e+00 11 -1.09882254e+01 1.12500376e+01 7.68527716e+00 | -1.09882254e+01 1.12500376e+01 7.68527716e+00 12 2.31936655e+01 -1.56390307e+01 -8.14293659e+00 | 2.31936655e+01 -1.56390307e+01 -8.14293659e+00 13 8.62634502e-01 3.73475240e+01 -8.13050221e+00 | 8.62634502e-01 3.73475240e+01 -8.13050221e+00 14 -1.30680745e+01 -3.29585308e+01 8.58816165e+00 | -1.30680745e+01 -3.29585308e+01 8.58816165e+00 15 -1.09882254e+01 1.12500376e+01 7.68527716e+00 | -1.09882254e+01 1.12500376e+01 7.68527716e+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)) = 4.37642149526218 2^p V(r_1,...,r_N) = 4.376421495262177 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 9.80223330e+00 -2.18834942e+01 -2.44812864e+01 | 9.80223330e+00 -2.18834942e+01 -2.44812864e+01 1 -8.65565445e+00 2.65848214e+01 -1.93012534e+01 | -8.65565445e+00 2.65848214e+01 -1.93012534e+01 2 -1.10258493e+01 -1.33625663e+01 3.25650218e+01 | -1.10258493e+01 -1.33625663e+01 3.25650218e+01 3 9.87927044e+00 8.66123910e+00 1.12175179e+01 | 9.87927044e+00 8.66123910e+00 1.12175179e+01 4 9.80223330e+00 -2.18834942e+01 -2.44812864e+01 | 9.80223330e+00 -2.18834942e+01 -2.44812864e+01 5 -8.65565445e+00 2.65848214e+01 -1.93012534e+01 | -8.65565445e+00 2.65848214e+01 -1.93012534e+01 6 -1.10258493e+01 -1.33625663e+01 3.25650218e+01 | -1.10258493e+01 -1.33625663e+01 3.25650218e+01 7 9.87927044e+00 8.66123910e+00 1.12175179e+01 | 9.87927044e+00 8.66123910e+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)) = 13.101642386780465 2^p V(r_1,...,r_N) = 13.10164238678047 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 -1.63160583e+01 3.80466011e+00 1.17690601e+01 | -1.63160583e+01 3.80466011e+00 1.17690601e+01 1 8.98344270e+00 2.07923881e+00 -3.23386770e+00 | 8.98344270e+00 2.07923881e+00 -3.23386770e+00 2 2.71212406e+01 -6.58232795e-01 -6.49445163e+00 | 2.71212406e+01 -6.58232795e-01 -6.49445163e+00 3 -1.97886250e+01 -5.22566612e+00 -2.04074079e+00 | -1.97886250e+01 -5.22566612e+00 -2.04074079e+00 4 -1.63160583e+01 3.80466011e+00 1.17690601e+01 | -1.63160583e+01 3.80466011e+00 1.17690601e+01 5 8.98344270e+00 2.07923881e+00 -3.23386770e+00 | 8.98344270e+00 2.07923881e+00 -3.23386770e+00 6 2.71212406e+01 -6.58232795e-01 -6.49445163e+00 | 2.71212406e+01 -6.58232795e-01 -6.49445163e+00 7 -1.97886250e+01 -5.22566612e+00 -2.04074079e+00 | -1.97886250e+01 -5.22566612e+00 -2.04074079e+00 8 -1.63160583e+01 3.80466011e+00 1.17690601e+01 | -1.63160583e+01 3.80466011e+00 1.17690601e+01 9 8.98344270e+00 2.07923881e+00 -3.23386770e+00 | 8.98344270e+00 2.07923881e+00 -3.23386770e+00 10 2.71212406e+01 -6.58232795e-01 -6.49445163e+00 | 2.71212406e+01 -6.58232795e-01 -6.49445163e+00 11 -1.97886250e+01 -5.22566612e+00 -2.04074079e+00 | -1.97886250e+01 -5.22566612e+00 -2.04074079e+00 12 -1.63160583e+01 3.80466011e+00 1.17690601e+01 | -1.63160583e+01 3.80466011e+00 1.17690601e+01 13 8.98344270e+00 2.07923881e+00 -3.23386770e+00 | 8.98344270e+00 2.07923881e+00 -3.23386770e+00 14 2.71212406e+01 -6.58232795e-01 -6.49445163e+00 | 2.71212406e+01 -6.58232795e-01 -6.49445163e+00 15 -1.97886250e+01 -5.22566612e+00 -2.04074079e+00 | -1.97886250e+01 -5.22566612e+00 -2.04074079e+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)) = 19.861898243983582 2^p V(r_1,...,r_N) = 19.86189824398358 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 -3.65627787e+01 -7.75088468e-01 -3.07392580e+01 | -3.65627787e+01 -7.75088468e-01 -3.07392580e+01 1 2.89457614e+01 1.98101487e+01 -1.83075910e+01 | 2.89457614e+01 1.98101487e+01 -1.83075910e+01 2 2.03006033e+01 -2.61199904e+01 2.28873007e+01 | 2.03006033e+01 -2.61199904e+01 2.28873007e+01 3 -1.26835861e+01 7.08493016e+00 2.61595483e+01 | -1.26835861e+01 7.08493016e+00 2.61595483e+01 4 -3.65627787e+01 -7.75088468e-01 -3.07392580e+01 | -3.65627787e+01 -7.75088468e-01 -3.07392580e+01 5 2.89457614e+01 1.98101487e+01 -1.83075910e+01 | 2.89457614e+01 1.98101487e+01 -1.83075910e+01 6 2.03006033e+01 -2.61199904e+01 2.28873007e+01 | 2.03006033e+01 -2.61199904e+01 2.28873007e+01 7 -1.26835861e+01 7.08493016e+00 2.61595483e+01 | -1.26835861e+01 7.08493016e+00 2.61595483e+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)) = 25.79971051881985 2^p V(r_1,...,r_N) = 25.799710518819868 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 -6.15852929e-01 -1.58564371e+01 -1.73797922e+01 | -6.15852929e-01 -1.58564371e+01 -1.73797922e+01 1 2.54773151e+01 2.40837347e+01 -1.04242590e+01 | 2.54773151e+01 2.40837347e+01 -1.04242590e+01 2 1.85927866e+01 -4.41102916e+01 1.33341058e+01 | 1.85927866e+01 -4.41102916e+01 1.33341058e+01 3 -4.34542488e+01 3.58829940e+01 1.44699454e+01 | -4.34542488e+01 3.58829940e+01 1.44699454e+01 4 -6.15852929e-01 -1.58564371e+01 -1.73797922e+01 | -6.15852929e-01 -1.58564371e+01 -1.73797922e+01 5 2.54773151e+01 2.40837347e+01 -1.04242590e+01 | 2.54773151e+01 2.40837347e+01 -1.04242590e+01 6 1.85927866e+01 -4.41102916e+01 1.33341058e+01 | 1.85927866e+01 -4.41102916e+01 1.33341058e+01 7 -4.34542488e+01 3.58829940e+01 1.44699454e+01 | -4.34542488e+01 3.58829940e+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)) = 500.68370897049033 2^p V(r_1,...,r_N) = 500.6837089704887 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 -7.74110823e+00 -3.60306538e-01 -1.04789005e+01 | -7.74110823e+00 -3.60306538e-01 -1.04789005e+01 1 -2.90467286e-01 -1.27689509e+01 -1.50328170e+01 | -2.90467286e-01 -1.27689509e+01 -1.50328170e+01 2 1.78313808e+00 6.58375730e+00 2.27460337e+01 | 1.78313808e+00 6.58375730e+00 2.27460337e+01 3 6.24843743e+00 6.54550015e+00 2.76568373e+00 | 6.24843743e+00 6.54550015e+00 2.76568373e+00 4 -7.74110823e+00 -3.60306538e-01 -1.04789005e+01 | -7.74110823e+00 -3.60306538e-01 -1.04789005e+01 5 -2.90467286e-01 -1.27689509e+01 -1.50328170e+01 | -2.90467286e-01 -1.27689509e+01 -1.50328170e+01 6 1.78313808e+00 6.58375730e+00 2.27460337e+01 | 1.78313808e+00 6.58375730e+00 2.27460337e+01 7 6.24843743e+00 6.54550015e+00 2.76568373e+00 | 6.24843743e+00 6.54550015e+00 2.76568373e+00 8 -7.74110823e+00 -3.60306538e-01 -1.04789005e+01 | -7.74110823e+00 -3.60306538e-01 -1.04789005e+01 9 -2.90467286e-01 -1.27689509e+01 -1.50328170e+01 | -2.90467286e-01 -1.27689509e+01 -1.50328170e+01 10 1.78313808e+00 6.58375730e+00 2.27460337e+01 | 1.78313808e+00 6.58375730e+00 2.27460337e+01 11 6.24843743e+00 6.54550015e+00 2.76568373e+00 | 6.24843743e+00 6.54550015e+00 2.76568373e+00 12 -7.74110823e+00 -3.60306538e-01 -1.04789005e+01 | -7.74110823e+00 -3.60306538e-01 -1.04789005e+01 13 -2.90467286e-01 -1.27689509e+01 -1.50328170e+01 | -2.90467286e-01 -1.27689509e+01 -1.50328170e+01 14 1.78313808e+00 6.58375730e+00 2.27460337e+01 | 1.78313808e+00 6.58375730e+00 2.27460337e+01 15 6.24843743e+00 6.54550015e+00 2.76568373e+00 | 6.24843743e+00 6.54550015e+00 2.76568373e+00 16 -7.74110823e+00 -3.60306538e-01 -1.04789005e+01 | -7.74110823e+00 -3.60306538e-01 -1.04789005e+01 17 -2.90467286e-01 -1.27689509e+01 -1.50328170e+01 | -2.90467286e-01 -1.27689509e+01 -1.50328170e+01 18 1.78313808e+00 6.58375730e+00 2.27460337e+01 | 1.78313808e+00 6.58375730e+00 2.27460337e+01 19 6.24843743e+00 6.54550015e+00 2.76568373e+00 | 6.24843743e+00 6.54550015e+00 2.76568373e+00 20 -7.74110823e+00 -3.60306538e-01 -1.04789005e+01 | -7.74110823e+00 -3.60306538e-01 -1.04789005e+01 21 -2.90467286e-01 -1.27689509e+01 -1.50328170e+01 | -2.90467286e-01 -1.27689509e+01 -1.50328170e+01 22 1.78313808e+00 6.58375730e+00 2.27460337e+01 | 1.78313808e+00 6.58375730e+00 2.27460337e+01 23 6.24843743e+00 6.54550015e+00 2.76568373e+00 | 6.24843743e+00 6.54550015e+00 2.76568373e+00 24 -7.74110823e+00 -3.60306538e-01 -1.04789005e+01 | -7.74110823e+00 -3.60306538e-01 -1.04789005e+01 25 -2.90467286e-01 -1.27689509e+01 -1.50328170e+01 | -2.90467286e-01 -1.27689509e+01 -1.50328170e+01 26 1.78313808e+00 6.58375730e+00 2.27460337e+01 | 1.78313808e+00 6.58375730e+00 2.27460337e+01 27 6.24843743e+00 6.54550015e+00 2.76568373e+00 | 6.24843743e+00 6.54550015e+00 2.76568373e+00 28 -7.74110823e+00 -3.60306538e-01 -1.04789005e+01 | -7.74110823e+00 -3.60306538e-01 -1.04789005e+01 29 -2.90467286e-01 -1.27689509e+01 -1.50328170e+01 | -2.90467286e-01 -1.27689509e+01 -1.50328170e+01 30 1.78313808e+00 6.58375730e+00 2.27460337e+01 | 1.78313808e+00 6.58375730e+00 2.27460337e+01 31 6.24843743e+00 6.54550015e+00 2.76568373e+00 | 6.24843743e+00 6.54550015e+00 2.76568373e+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)) = 224.66002965378843 2^p V(r_1,...,r_N) = 224.66002965378837 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 -2.00099940e+01 -2.61883423e+01 -5.94935095e+01 | -2.00099940e+01 -2.61883423e+01 -5.94935095e+01 1 1.58000832e+01 2.04054117e+01 -4.15640968e+01 | 1.58000832e+01 2.04054117e+01 -4.15640968e+01 2 4.13478738e+01 -3.84448223e+01 5.34634586e+01 | 4.13478738e+01 -3.84448223e+01 5.34634586e+01 3 -3.71379630e+01 4.42277530e+01 4.75941477e+01 | -3.71379630e+01 4.42277530e+01 4.75941477e+01 4 -2.00099940e+01 -2.61883423e+01 -5.94935095e+01 | -2.00099940e+01 -2.61883423e+01 -5.94935095e+01 5 1.58000832e+01 2.04054117e+01 -4.15640968e+01 | 1.58000832e+01 2.04054117e+01 -4.15640968e+01 6 4.13478738e+01 -3.84448223e+01 5.34634586e+01 | 4.13478738e+01 -3.84448223e+01 5.34634586e+01 7 -3.71379630e+01 4.42277530e+01 4.75941477e+01 | -3.71379630e+01 4.42277530e+01 4.75941477e+01 8 -2.00099940e+01 -2.61883423e+01 -5.94935095e+01 | -2.00099940e+01 -2.61883423e+01 -5.94935095e+01 9 1.58000832e+01 2.04054117e+01 -4.15640968e+01 | 1.58000832e+01 2.04054117e+01 -4.15640968e+01 10 4.13478738e+01 -3.84448223e+01 5.34634586e+01 | 4.13478738e+01 -3.84448223e+01 5.34634586e+01 11 -3.71379630e+01 4.42277530e+01 4.75941477e+01 | -3.71379630e+01 4.42277530e+01 4.75941477e+01 12 -2.00099940e+01 -2.61883423e+01 -5.94935095e+01 | -2.00099940e+01 -2.61883423e+01 -5.94935095e+01 13 1.58000832e+01 2.04054117e+01 -4.15640968e+01 | 1.58000832e+01 2.04054117e+01 -4.15640968e+01 14 4.13478738e+01 -3.84448223e+01 5.34634586e+01 | 4.13478738e+01 -3.84448223e+01 5.34634586e+01 15 -3.71379630e+01 4.42277530e+01 4.75941477e+01 | -3.71379630e+01 4.42277530e+01 4.75941477e+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)) = 213.03029287994747 2^p V(r_1,...,r_N) = 213.03029287994758 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 -2.15952050e+01 -4.82561749e+01 -3.17446350e+01 | -2.15952050e+01 -4.82561749e+01 -3.17446350e+01 1 -4.22208254e+00 3.88991777e+01 -3.77621701e+00 | -4.22208254e+00 3.88991777e+01 -3.77621701e+00 2 3.55378487e+01 -4.53254725e+01 2.10063232e+01 | 3.55378487e+01 -4.53254725e+01 2.10063232e+01 3 -9.72056115e+00 5.46824697e+01 1.45145288e+01 | -9.72056115e+00 5.46824697e+01 1.45145288e+01 4 -2.15952050e+01 -4.82561749e+01 -3.17446350e+01 | -2.15952050e+01 -4.82561749e+01 -3.17446350e+01 5 -4.22208254e+00 3.88991777e+01 -3.77621701e+00 | -4.22208254e+00 3.88991777e+01 -3.77621701e+00 6 3.55378487e+01 -4.53254725e+01 2.10063232e+01 | 3.55378487e+01 -4.53254725e+01 2.10063232e+01 7 -9.72056115e+00 5.46824697e+01 1.45145288e+01 | -9.72056115e+00 5.46824697e+01 1.45145288e+01 8 -2.15952050e+01 -4.82561749e+01 -3.17446350e+01 | -2.15952050e+01 -4.82561749e+01 -3.17446350e+01 9 -4.22208254e+00 3.88991777e+01 -3.77621701e+00 | -4.22208254e+00 3.88991777e+01 -3.77621701e+00 10 3.55378487e+01 -4.53254725e+01 2.10063232e+01 | 3.55378487e+01 -4.53254725e+01 2.10063232e+01 11 -9.72056115e+00 5.46824697e+01 1.45145288e+01 | -9.72056115e+00 5.46824697e+01 1.45145288e+01 12 -2.15952050e+01 -4.82561749e+01 -3.17446350e+01 | -2.15952050e+01 -4.82561749e+01 -3.17446350e+01 13 -4.22208254e+00 3.88991777e+01 -3.77621701e+00 | -4.22208254e+00 3.88991777e+01 -3.77621701e+00 14 3.55378487e+01 -4.53254725e+01 2.10063232e+01 | 3.55378487e+01 -4.53254725e+01 2.10063232e+01 15 -9.72056115e+00 5.46824697e+01 1.45145288e+01 | -9.72056115e+00 5.46824697e+01 1.45145288e+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)) = 77.05833897362895 2^p V(r_1,...,r_N) = 77.05833897362896 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 7.11348152e+00 -4.50748504e+01 -3.74375664e+01 | 7.11348152e+00 -4.50748504e+01 -3.74375664e+01 1 -5.65625135e-01 3.83184933e+01 -4.41135119e+01 | -5.65625135e-01 3.83184933e+01 -4.41135119e+01 2 -4.86041576e-01 -3.77523401e+01 4.30610140e+01 | -4.86041576e-01 -3.77523401e+01 4.30610140e+01 3 -6.06181481e+00 4.45086972e+01 3.84900643e+01 | -6.06181481e+00 4.45086972e+01 3.84900643e+01 4 7.11348152e+00 -4.50748504e+01 -3.74375664e+01 | 7.11348152e+00 -4.50748504e+01 -3.74375664e+01 5 -5.65625135e-01 3.83184933e+01 -4.41135119e+01 | -5.65625135e-01 3.83184933e+01 -4.41135119e+01 6 -4.86041576e-01 -3.77523401e+01 4.30610140e+01 | -4.86041576e-01 -3.77523401e+01 4.30610140e+01 7 -6.06181481e+00 4.45086972e+01 3.84900643e+01 | -6.06181481e+00 4.45086972e+01 3.84900643e+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)) = 153.15159607088603 2^p V(r_1,...,r_N) = 153.15159607088583 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 -3.66589453e+01 -3.61526477e+01 -3.73840047e+01 | -3.66589453e+01 -3.61526477e+01 -3.73840047e+01 1 3.24992823e+01 1.60838617e+01 -1.67484507e+01 | 3.24992823e+01 1.60838617e+01 -1.67484507e+01 2 3.90131039e+01 -1.76807612e+01 1.73029769e+01 | 3.90131039e+01 -1.76807612e+01 1.73029769e+01 3 -3.48534409e+01 3.77495472e+01 3.68294784e+01 | -3.48534409e+01 3.77495472e+01 3.68294784e+01 4 -3.66589453e+01 -3.61526477e+01 -3.73840047e+01 | -3.66589453e+01 -3.61526477e+01 -3.73840047e+01 5 3.24992823e+01 1.60838617e+01 -1.67484507e+01 | 3.24992823e+01 1.60838617e+01 -1.67484507e+01 6 3.90131039e+01 -1.76807612e+01 1.73029769e+01 | 3.90131039e+01 -1.76807612e+01 1.73029769e+01 7 -3.48534409e+01 3.77495472e+01 3.68294784e+01 | -3.48534409e+01 3.77495472e+01 3.68294784e+01 8 -3.66589453e+01 -3.61526477e+01 -3.73840047e+01 | -3.66589453e+01 -3.61526477e+01 -3.73840047e+01 9 3.24992823e+01 1.60838617e+01 -1.67484507e+01 | 3.24992823e+01 1.60838617e+01 -1.67484507e+01 10 3.90131039e+01 -1.76807612e+01 1.73029769e+01 | 3.90131039e+01 -1.76807612e+01 1.73029769e+01 11 -3.48534409e+01 3.77495472e+01 3.68294784e+01 | -3.48534409e+01 3.77495472e+01 3.68294784e+01 12 -3.66589453e+01 -3.61526477e+01 -3.73840047e+01 | -3.66589453e+01 -3.61526477e+01 -3.73840047e+01 13 3.24992823e+01 1.60838617e+01 -1.67484507e+01 | 3.24992823e+01 1.60838617e+01 -1.67484507e+01 14 3.90131039e+01 -1.76807612e+01 1.73029769e+01 | 3.90131039e+01 -1.76807612e+01 1.73029769e+01 15 -3.48534409e+01 3.77495472e+01 3.68294784e+01 | -3.48534409e+01 3.77495472e+01 3.68294784e+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)) = 78.6783483174495 2^p V(r_1,...,r_N) = 78.67834831744948 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 -3.85973854e+01 -1.17376281e+01 -4.17104434e+01 | -3.85973854e+01 -1.17376281e+01 -4.17104434e+01 1 4.60131381e+01 1.88091261e+01 -4.04126473e+01 | 4.60131381e+01 1.88091261e+01 -4.04126473e+01 2 3.43422871e+01 -1.37880734e+01 4.70906295e+01 | 3.43422871e+01 -1.37880734e+01 4.70906295e+01 3 -4.17580398e+01 6.71657538e+00 3.50324612e+01 | -4.17580398e+01 6.71657538e+00 3.50324612e+01 4 -3.85973854e+01 -1.17376281e+01 -4.17104434e+01 | -3.85973854e+01 -1.17376281e+01 -4.17104434e+01 5 4.60131381e+01 1.88091261e+01 -4.04126473e+01 | 4.60131381e+01 1.88091261e+01 -4.04126473e+01 6 3.43422871e+01 -1.37880734e+01 4.70906295e+01 | 3.43422871e+01 -1.37880734e+01 4.70906295e+01 7 -4.17580398e+01 6.71657538e+00 3.50324612e+01 | -4.17580398e+01 6.71657538e+00 3.50324612e+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)) = 54.706341562077476 2^p V(r_1,...,r_N) = 54.70634156207749 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 -2.90896100e+01 -4.37430443e+01 1.27190666e+01 | -2.90896100e+01 -4.37430443e+01 1.27190666e+01 1 3.65411039e+01 3.79525656e+01 1.27550295e+01 | 3.65411039e+01 3.79525656e+01 1.27550295e+01 2 3.33962958e+01 -2.70498045e+01 -3.78540868e+00 | 3.33962958e+01 -2.70498045e+01 -3.78540868e+00 3 -4.08477897e+01 3.28402832e+01 -2.16886874e+01 | -4.08477897e+01 3.28402832e+01 -2.16886874e+01 4 -2.90896100e+01 -4.37430443e+01 1.27190666e+01 | -2.90896100e+01 -4.37430443e+01 1.27190666e+01 5 3.65411039e+01 3.79525656e+01 1.27550295e+01 | 3.65411039e+01 3.79525656e+01 1.27550295e+01 6 3.33962958e+01 -2.70498045e+01 -3.78540868e+00 | 3.33962958e+01 -2.70498045e+01 -3.78540868e+00 7 -4.08477897e+01 3.28402832e+01 -2.16886874e+01 | -4.08477897e+01 3.28402832e+01 -2.16886874e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = TTT (Configuration in file "config-Nb-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)) = -3.428487604012208 2^p V(r_1,...,r_N) = -3.428487604012016 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 5.96053724e+00 2.48705418e+00 2.62588573e+00 | 5.96053724e+00 2.48705418e+00 2.62588573e+00 1 -7.33279092e+00 -5.29667212e+00 2.77230693e+00 | -7.33279092e+00 -5.29667212e+00 2.77230693e+00 2 -1.16947679e+01 1.12376800e+01 -1.51597859e+00 | -1.16947679e+01 1.12376800e+01 -1.51597859e+00 3 1.30670216e+01 -8.42806205e+00 -3.88221407e+00 | 1.30670216e+01 -8.42806205e+00 -3.88221407e+00 4 5.96053724e+00 2.48705418e+00 2.62588573e+00 | 5.96053724e+00 2.48705418e+00 2.62588573e+00 5 -7.33279092e+00 -5.29667212e+00 2.77230693e+00 | -7.33279092e+00 -5.29667212e+00 2.77230693e+00 6 -1.16947679e+01 1.12376800e+01 -1.51597859e+00 | -1.16947679e+01 1.12376800e+01 -1.51597859e+00 7 1.30670216e+01 -8.42806205e+00 -3.88221407e+00 | 1.30670216e+01 -8.42806205e+00 -3.88221407e+00 8 5.96053724e+00 2.48705418e+00 2.62588573e+00 | 5.96053724e+00 2.48705418e+00 2.62588573e+00 9 -7.33279092e+00 -5.29667212e+00 2.77230693e+00 | -7.33279092e+00 -5.29667212e+00 2.77230693e+00 10 -1.16947679e+01 1.12376800e+01 -1.51597859e+00 | -1.16947679e+01 1.12376800e+01 -1.51597859e+00 11 1.30670216e+01 -8.42806205e+00 -3.88221407e+00 | 1.30670216e+01 -8.42806205e+00 -3.88221407e+00 12 5.96053724e+00 2.48705418e+00 2.62588573e+00 | 5.96053724e+00 2.48705418e+00 2.62588573e+00 13 -7.33279092e+00 -5.29667212e+00 2.77230693e+00 | -7.33279092e+00 -5.29667212e+00 2.77230693e+00 14 -1.16947679e+01 1.12376800e+01 -1.51597859e+00 | -1.16947679e+01 1.12376800e+01 -1.51597859e+00 15 1.30670216e+01 -8.42806205e+00 -3.88221407e+00 | 1.30670216e+01 -8.42806205e+00 -3.88221407e+00 16 5.96053724e+00 2.48705418e+00 2.62588573e+00 | 5.96053724e+00 2.48705418e+00 2.62588573e+00 17 -7.33279092e+00 -5.29667212e+00 2.77230693e+00 | -7.33279092e+00 -5.29667212e+00 2.77230693e+00 18 -1.16947679e+01 1.12376800e+01 -1.51597859e+00 | -1.16947679e+01 1.12376800e+01 -1.51597859e+00 19 1.30670216e+01 -8.42806205e+00 -3.88221407e+00 | 1.30670216e+01 -8.42806205e+00 -3.88221407e+00 20 5.96053724e+00 2.48705418e+00 2.62588573e+00 | 5.96053724e+00 2.48705418e+00 2.62588573e+00 21 -7.33279092e+00 -5.29667212e+00 2.77230693e+00 | -7.33279092e+00 -5.29667212e+00 2.77230693e+00 22 -1.16947679e+01 1.12376800e+01 -1.51597859e+00 | -1.16947679e+01 1.12376800e+01 -1.51597859e+00 23 1.30670216e+01 -8.42806205e+00 -3.88221407e+00 | 1.30670216e+01 -8.42806205e+00 -3.88221407e+00 24 5.96053724e+00 2.48705418e+00 2.62588573e+00 | 5.96053724e+00 2.48705418e+00 2.62588573e+00 25 -7.33279092e+00 -5.29667212e+00 2.77230693e+00 | -7.33279092e+00 -5.29667212e+00 2.77230693e+00 26 -1.16947679e+01 1.12376800e+01 -1.51597859e+00 | -1.16947679e+01 1.12376800e+01 -1.51597859e+00 27 1.30670216e+01 -8.42806205e+00 -3.88221407e+00 | 1.30670216e+01 -8.42806205e+00 -3.88221407e+00 28 5.96053724e+00 2.48705418e+00 2.62588573e+00 | 5.96053724e+00 2.48705418e+00 2.62588573e+00 29 -7.33279092e+00 -5.29667212e+00 2.77230693e+00 | -7.33279092e+00 -5.29667212e+00 2.77230693e+00 30 -1.16947679e+01 1.12376800e+01 -1.51597859e+00 | -1.16947679e+01 1.12376800e+01 -1.51597859e+00 31 1.30670216e+01 -8.42806205e+00 -3.88221407e+00 | 1.30670216e+01 -8.42806205e+00 -3.88221407e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = TTF (Configuration in file "config-Nb-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)) = -13.972098954578712 2^p V(r_1,...,r_N) = -13.97209895457871 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 3.34899802e-01 -1.49438657e+00 -1.15187799e+01 | 3.34899802e-01 -1.49438657e+00 -1.15187799e+01 1 1.41819466e+00 5.78142461e+00 -1.30484756e+01 | 1.41819466e+00 5.78142461e+00 -1.30484756e+01 2 1.43134079e+00 -2.56077338e+00 1.39252143e+01 | 1.43134079e+00 -2.56077338e+00 1.39252143e+01 3 -3.18443525e+00 -1.72626466e+00 1.06420412e+01 | -3.18443525e+00 -1.72626466e+00 1.06420412e+01 4 3.34899802e-01 -1.49438657e+00 -1.15187799e+01 | 3.34899802e-01 -1.49438657e+00 -1.15187799e+01 5 1.41819466e+00 5.78142461e+00 -1.30484756e+01 | 1.41819466e+00 5.78142461e+00 -1.30484756e+01 6 1.43134079e+00 -2.56077338e+00 1.39252143e+01 | 1.43134079e+00 -2.56077338e+00 1.39252143e+01 7 -3.18443525e+00 -1.72626466e+00 1.06420412e+01 | -3.18443525e+00 -1.72626466e+00 1.06420412e+01 8 3.34899802e-01 -1.49438657e+00 -1.15187799e+01 | 3.34899802e-01 -1.49438657e+00 -1.15187799e+01 9 1.41819466e+00 5.78142461e+00 -1.30484756e+01 | 1.41819466e+00 5.78142461e+00 -1.30484756e+01 10 1.43134079e+00 -2.56077338e+00 1.39252143e+01 | 1.43134079e+00 -2.56077338e+00 1.39252143e+01 11 -3.18443525e+00 -1.72626466e+00 1.06420412e+01 | -3.18443525e+00 -1.72626466e+00 1.06420412e+01 12 3.34899802e-01 -1.49438657e+00 -1.15187799e+01 | 3.34899802e-01 -1.49438657e+00 -1.15187799e+01 13 1.41819466e+00 5.78142461e+00 -1.30484756e+01 | 1.41819466e+00 5.78142461e+00 -1.30484756e+01 14 1.43134079e+00 -2.56077338e+00 1.39252143e+01 | 1.43134079e+00 -2.56077338e+00 1.39252143e+01 15 -3.18443525e+00 -1.72626466e+00 1.06420412e+01 | -3.18443525e+00 -1.72626466e+00 1.06420412e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = TFT (Configuration in file "config-Nb-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -36.43482044743136 2^p V(r_1,...,r_N) = -36.43482044743138 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 9.25650194e-01 -6.57792473e+00 -1.31154315e+00 | 9.25650194e-01 -6.57792473e+00 -1.31154315e+00 1 4.72206631e+00 6.07215531e+00 -3.60407809e+00 | 4.72206631e+00 6.07215531e+00 -3.60407809e+00 2 -2.09964738e+00 -5.69834044e+00 9.43743785e-01 | -2.09964738e+00 -5.69834044e+00 9.43743785e-01 3 -3.54806913e+00 6.20410986e+00 3.97187746e+00 | -3.54806913e+00 6.20410986e+00 3.97187746e+00 4 9.25650194e-01 -6.57792473e+00 -1.31154315e+00 | 9.25650194e-01 -6.57792473e+00 -1.31154315e+00 5 4.72206631e+00 6.07215531e+00 -3.60407809e+00 | 4.72206631e+00 6.07215531e+00 -3.60407809e+00 6 -2.09964738e+00 -5.69834044e+00 9.43743785e-01 | -2.09964738e+00 -5.69834044e+00 9.43743785e-01 7 -3.54806913e+00 6.20410986e+00 3.97187746e+00 | -3.54806913e+00 6.20410986e+00 3.97187746e+00 8 9.25650194e-01 -6.57792473e+00 -1.31154315e+00 | 9.25650194e-01 -6.57792473e+00 -1.31154315e+00 9 4.72206631e+00 6.07215531e+00 -3.60407809e+00 | 4.72206631e+00 6.07215531e+00 -3.60407809e+00 10 -2.09964738e+00 -5.69834044e+00 9.43743785e-01 | -2.09964738e+00 -5.69834044e+00 9.43743785e-01 11 -3.54806913e+00 6.20410986e+00 3.97187746e+00 | -3.54806913e+00 6.20410986e+00 3.97187746e+00 12 9.25650194e-01 -6.57792473e+00 -1.31154315e+00 | 9.25650194e-01 -6.57792473e+00 -1.31154315e+00 13 4.72206631e+00 6.07215531e+00 -3.60407809e+00 | 4.72206631e+00 6.07215531e+00 -3.60407809e+00 14 -2.09964738e+00 -5.69834044e+00 9.43743785e-01 | -2.09964738e+00 -5.69834044e+00 9.43743785e-01 15 -3.54806913e+00 6.20410986e+00 3.97187746e+00 | -3.54806913e+00 6.20410986e+00 3.97187746e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = TFF (Configuration in file "config-Nb-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)) = -24.046727334804757 2^p V(r_1,...,r_N) = -24.04672733480477 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 -2.71349721e-01 -2.02504350e+00 -1.03958479e+00 | -2.71349721e-01 -2.02504350e+00 -1.03958479e+00 1 1.04912163e+00 1.61736548e+00 -2.16669800e+00 | 1.04912163e+00 1.61736548e+00 -2.16669800e+00 2 -2.53724894e-01 -1.18505573e+00 9.88816258e-01 | -2.53724894e-01 -1.18505573e+00 9.88816258e-01 3 -5.24047016e-01 1.59273375e+00 2.21746653e+00 | -5.24047016e-01 1.59273375e+00 2.21746653e+00 4 -2.71349721e-01 -2.02504350e+00 -1.03958479e+00 | -2.71349721e-01 -2.02504350e+00 -1.03958479e+00 5 1.04912163e+00 1.61736548e+00 -2.16669800e+00 | 1.04912163e+00 1.61736548e+00 -2.16669800e+00 6 -2.53724894e-01 -1.18505573e+00 9.88816258e-01 | -2.53724894e-01 -1.18505573e+00 9.88816258e-01 7 -5.24047016e-01 1.59273375e+00 2.21746653e+00 | -5.24047016e-01 1.59273375e+00 2.21746653e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = FTT (Configuration in file "config-Nb-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)) = -35.03680168347834 2^p V(r_1,...,r_N) = -35.03680168347831 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 -6.55769595e+00 3.10802681e+00 9.41751655e-01 | -6.55769595e+00 3.10802681e+00 9.41751655e-01 1 9.77900722e+00 -1.31365573e+00 4.72404531e+00 | 9.77900722e+00 -1.31365573e+00 4.72404531e+00 2 6.31319061e+00 6.61263774e-01 -1.94942403e+00 | 6.31319061e+00 6.61263774e-01 -1.94942403e+00 3 -9.53450187e+00 -2.45563486e+00 -3.71637293e+00 | -9.53450187e+00 -2.45563486e+00 -3.71637293e+00 4 -6.55769595e+00 3.10802681e+00 9.41751655e-01 | -6.55769595e+00 3.10802681e+00 9.41751655e-01 5 9.77900722e+00 -1.31365573e+00 4.72404531e+00 | 9.77900722e+00 -1.31365573e+00 4.72404531e+00 6 6.31319061e+00 6.61263774e-01 -1.94942403e+00 | 6.31319061e+00 6.61263774e-01 -1.94942403e+00 7 -9.53450187e+00 -2.45563486e+00 -3.71637293e+00 | -9.53450187e+00 -2.45563486e+00 -3.71637293e+00 8 -6.55769595e+00 3.10802681e+00 9.41751655e-01 | -6.55769595e+00 3.10802681e+00 9.41751655e-01 9 9.77900722e+00 -1.31365573e+00 4.72404531e+00 | 9.77900722e+00 -1.31365573e+00 4.72404531e+00 10 6.31319061e+00 6.61263774e-01 -1.94942403e+00 | 6.31319061e+00 6.61263774e-01 -1.94942403e+00 11 -9.53450187e+00 -2.45563486e+00 -3.71637293e+00 | -9.53450187e+00 -2.45563486e+00 -3.71637293e+00 12 -6.55769595e+00 3.10802681e+00 9.41751655e-01 | -6.55769595e+00 3.10802681e+00 9.41751655e-01 13 9.77900722e+00 -1.31365573e+00 4.72404531e+00 | 9.77900722e+00 -1.31365573e+00 4.72404531e+00 14 6.31319061e+00 6.61263774e-01 -1.94942403e+00 | 6.31319061e+00 6.61263774e-01 -1.94942403e+00 15 -9.53450187e+00 -2.45563486e+00 -3.71637293e+00 | -9.53450187e+00 -2.45563486e+00 -3.71637293e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = FTF (Configuration in file "config-Nb-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)) = 0.8808704958376633 2^p V(r_1,...,r_N) = 0.880870495837654 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 -1.27182649e+01 -3.43298527e+00 -1.56348291e+01 | -1.27182649e+01 -3.43298527e+00 -1.56348291e+01 1 1.07754310e+01 -1.02613903e+01 -1.79148816e+01 | 1.07754310e+01 -1.02613903e+01 -1.79148816e+01 2 1.22535165e+01 8.30622746e+00 1.91103928e+01 | 1.22535165e+01 8.30622746e+00 1.91103928e+01 3 -1.03106826e+01 5.38814815e+00 1.44393179e+01 | -1.03106826e+01 5.38814815e+00 1.44393179e+01 4 -1.27182649e+01 -3.43298527e+00 -1.56348291e+01 | -1.27182649e+01 -3.43298527e+00 -1.56348291e+01 5 1.07754310e+01 -1.02613903e+01 -1.79148816e+01 | 1.07754310e+01 -1.02613903e+01 -1.79148816e+01 6 1.22535165e+01 8.30622746e+00 1.91103928e+01 | 1.22535165e+01 8.30622746e+00 1.91103928e+01 7 -1.03106826e+01 5.38814815e+00 1.44393179e+01 | -1.03106826e+01 5.38814815e+00 1.44393179e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = FFT (Configuration in file "config-Nb-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)) = -24.12824710434967 2^p V(r_1,...,r_N) = -24.128247104349672 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 -1.00493662e+00 -2.34790852e+00 -1.13390706e+00 | -1.00493662e+00 -2.34790852e+00 -1.13390706e+00 1 1.79425326e+00 1.24768664e+00 -8.62569272e-01 | 1.79425326e+00 1.24768664e+00 -8.62569272e-01 2 6.64319079e-01 -9.71927127e-01 4.25116134e-01 | 6.64319079e-01 -9.71927127e-01 4.25116134e-01 3 -1.45363572e+00 2.07214901e+00 1.57136020e+00 | -1.45363572e+00 2.07214901e+00 1.57136020e+00 4 -1.00493662e+00 -2.34790852e+00 -1.13390706e+00 | -1.00493662e+00 -2.34790852e+00 -1.13390706e+00 5 1.79425326e+00 1.24768664e+00 -8.62569272e-01 | 1.79425326e+00 1.24768664e+00 -8.62569272e-01 6 6.64319079e-01 -9.71927127e-01 4.25116134e-01 | 6.64319079e-01 -9.71927127e-01 4.25116134e-01 7 -1.45363572e+00 2.07214901e+00 1.57136020e+00 | -1.45363572e+00 2.07214901e+00 1.57136020e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe Nb, PBC = TTT (Configuration in file "config-CFeNb-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)) = -3.0501529483115646 2^p V(r_1,...,r_N) = -3.0501529483113643 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 1.57625500e+01 2.13745679e+01 1.59085626e+01 | 1.57625500e+01 2.13745679e+01 1.59085626e+01 1 -2.46837203e+01 -1.82480679e+01 2.17191394e+01 | -2.46837203e+01 -1.82480679e+01 2.17191394e+01 2 -1.69658306e+01 2.16332565e+01 -1.34691040e+01 | -1.69658306e+01 2.16332565e+01 -1.34691040e+01 3 2.58870009e+01 -2.47597565e+01 -2.41585981e+01 | 2.58870009e+01 -2.47597565e+01 -2.41585981e+01 4 1.57625500e+01 2.13745679e+01 1.59085626e+01 | 1.57625500e+01 2.13745679e+01 1.59085626e+01 5 -2.46837203e+01 -1.82480679e+01 2.17191394e+01 | -2.46837203e+01 -1.82480679e+01 2.17191394e+01 6 -1.69658306e+01 2.16332565e+01 -1.34691040e+01 | -1.69658306e+01 2.16332565e+01 -1.34691040e+01 7 2.58870009e+01 -2.47597565e+01 -2.41585981e+01 | 2.58870009e+01 -2.47597565e+01 -2.41585981e+01 8 1.57625500e+01 2.13745679e+01 1.59085626e+01 | 1.57625500e+01 2.13745679e+01 1.59085626e+01 9 -2.46837203e+01 -1.82480679e+01 2.17191394e+01 | -2.46837203e+01 -1.82480679e+01 2.17191394e+01 10 -1.69658306e+01 2.16332565e+01 -1.34691040e+01 | -1.69658306e+01 2.16332565e+01 -1.34691040e+01 11 2.58870009e+01 -2.47597565e+01 -2.41585981e+01 | 2.58870009e+01 -2.47597565e+01 -2.41585981e+01 12 1.57625500e+01 2.13745679e+01 1.59085626e+01 | 1.57625500e+01 2.13745679e+01 1.59085626e+01 13 -2.46837203e+01 -1.82480679e+01 2.17191394e+01 | -2.46837203e+01 -1.82480679e+01 2.17191394e+01 14 -1.69658306e+01 2.16332565e+01 -1.34691040e+01 | -1.69658306e+01 2.16332565e+01 -1.34691040e+01 15 2.58870009e+01 -2.47597565e+01 -2.41585981e+01 | 2.58870009e+01 -2.47597565e+01 -2.41585981e+01 16 1.57625500e+01 2.13745679e+01 1.59085626e+01 | 1.57625500e+01 2.13745679e+01 1.59085626e+01 17 -2.46837203e+01 -1.82480679e+01 2.17191394e+01 | -2.46837203e+01 -1.82480679e+01 2.17191394e+01 18 -1.69658306e+01 2.16332565e+01 -1.34691040e+01 | -1.69658306e+01 2.16332565e+01 -1.34691040e+01 19 2.58870009e+01 -2.47597565e+01 -2.41585981e+01 | 2.58870009e+01 -2.47597565e+01 -2.41585981e+01 20 1.57625500e+01 2.13745679e+01 1.59085626e+01 | 1.57625500e+01 2.13745679e+01 1.59085626e+01 21 -2.46837203e+01 -1.82480679e+01 2.17191394e+01 | -2.46837203e+01 -1.82480679e+01 2.17191394e+01 22 -1.69658306e+01 2.16332565e+01 -1.34691040e+01 | -1.69658306e+01 2.16332565e+01 -1.34691040e+01 23 2.58870009e+01 -2.47597565e+01 -2.41585981e+01 | 2.58870009e+01 -2.47597565e+01 -2.41585981e+01 24 1.57625500e+01 2.13745679e+01 1.59085626e+01 | 1.57625500e+01 2.13745679e+01 1.59085626e+01 25 -2.46837203e+01 -1.82480679e+01 2.17191394e+01 | -2.46837203e+01 -1.82480679e+01 2.17191394e+01 26 -1.69658306e+01 2.16332565e+01 -1.34691040e+01 | -1.69658306e+01 2.16332565e+01 -1.34691040e+01 27 2.58870009e+01 -2.47597565e+01 -2.41585981e+01 | 2.58870009e+01 -2.47597565e+01 -2.41585981e+01 28 1.57625500e+01 2.13745679e+01 1.59085626e+01 | 1.57625500e+01 2.13745679e+01 1.59085626e+01 29 -2.46837203e+01 -1.82480679e+01 2.17191394e+01 | -2.46837203e+01 -1.82480679e+01 2.17191394e+01 30 -1.69658306e+01 2.16332565e+01 -1.34691040e+01 | -1.69658306e+01 2.16332565e+01 -1.34691040e+01 31 2.58870009e+01 -2.47597565e+01 -2.41585981e+01 | 2.58870009e+01 -2.47597565e+01 -2.41585981e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe Nb, PBC = TTF (Configuration in file "config-CFeNb-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)) = -61.32981964933003 2^p V(r_1,...,r_N) = -61.329819649330034 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 -9.76153143e+00 9.36077803e+00 -1.10985635e+01 | -9.76153143e+00 9.36077803e+00 -1.10985635e+01 1 1.22225276e+00 -1.64965836e+00 -4.39486993e+00 | 1.22225276e+00 -1.64965836e+00 -4.39486993e+00 2 7.96766301e+00 -4.19658191e-01 1.70874444e+01 | 7.96766301e+00 -4.19658191e-01 1.70874444e+01 3 5.71615653e-01 -7.29146148e+00 -1.59401097e+00 | 5.71615653e-01 -7.29146148e+00 -1.59401097e+00 4 -9.76153143e+00 9.36077803e+00 -1.10985635e+01 | -9.76153143e+00 9.36077803e+00 -1.10985635e+01 5 1.22225276e+00 -1.64965836e+00 -4.39486993e+00 | 1.22225276e+00 -1.64965836e+00 -4.39486993e+00 6 7.96766301e+00 -4.19658191e-01 1.70874444e+01 | 7.96766301e+00 -4.19658191e-01 1.70874444e+01 7 5.71615653e-01 -7.29146148e+00 -1.59401097e+00 | 5.71615653e-01 -7.29146148e+00 -1.59401097e+00 8 -9.76153143e+00 9.36077803e+00 -1.10985635e+01 | -9.76153143e+00 9.36077803e+00 -1.10985635e+01 9 1.22225276e+00 -1.64965836e+00 -4.39486993e+00 | 1.22225276e+00 -1.64965836e+00 -4.39486993e+00 10 7.96766301e+00 -4.19658191e-01 1.70874444e+01 | 7.96766301e+00 -4.19658191e-01 1.70874444e+01 11 5.71615653e-01 -7.29146148e+00 -1.59401097e+00 | 5.71615653e-01 -7.29146148e+00 -1.59401097e+00 12 -9.76153143e+00 9.36077803e+00 -1.10985635e+01 | -9.76153143e+00 9.36077803e+00 -1.10985635e+01 13 1.22225276e+00 -1.64965836e+00 -4.39486993e+00 | 1.22225276e+00 -1.64965836e+00 -4.39486993e+00 14 7.96766301e+00 -4.19658191e-01 1.70874444e+01 | 7.96766301e+00 -4.19658191e-01 1.70874444e+01 15 5.71615653e-01 -7.29146148e+00 -1.59401097e+00 | 5.71615653e-01 -7.29146148e+00 -1.59401097e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe Nb, PBC = TFT (Configuration in file "config-CFeNb-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)) = -7.822289503501465 2^p V(r_1,...,r_N) = -7.82228950350152 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 -1.60203326e+01 -2.55144354e+01 2.24103847e+01 | -1.60203326e+01 -2.55144354e+01 2.24103847e+01 1 1.45264872e+01 1.73101963e+01 1.15636226e+01 | 1.45264872e+01 1.73101963e+01 1.15636226e+01 2 2.12921363e+01 -2.01740282e+01 -1.59867984e+01 | 2.12921363e+01 -2.01740282e+01 -1.59867984e+01 3 -1.97982909e+01 2.83782673e+01 -1.79872090e+01 | -1.97982909e+01 2.83782673e+01 -1.79872090e+01 4 -1.60203326e+01 -2.55144354e+01 2.24103847e+01 | -1.60203326e+01 -2.55144354e+01 2.24103847e+01 5 1.45264872e+01 1.73101963e+01 1.15636226e+01 | 1.45264872e+01 1.73101963e+01 1.15636226e+01 6 2.12921363e+01 -2.01740282e+01 -1.59867984e+01 | 2.12921363e+01 -2.01740282e+01 -1.59867984e+01 7 -1.97982909e+01 2.83782673e+01 -1.79872090e+01 | -1.97982909e+01 2.83782673e+01 -1.79872090e+01 8 -1.60203326e+01 -2.55144354e+01 2.24103847e+01 | -1.60203326e+01 -2.55144354e+01 2.24103847e+01 9 1.45264872e+01 1.73101963e+01 1.15636226e+01 | 1.45264872e+01 1.73101963e+01 1.15636226e+01 10 2.12921363e+01 -2.01740282e+01 -1.59867984e+01 | 2.12921363e+01 -2.01740282e+01 -1.59867984e+01 11 -1.97982909e+01 2.83782673e+01 -1.79872090e+01 | -1.97982909e+01 2.83782673e+01 -1.79872090e+01 12 -1.60203326e+01 -2.55144354e+01 2.24103847e+01 | -1.60203326e+01 -2.55144354e+01 2.24103847e+01 13 1.45264872e+01 1.73101963e+01 1.15636226e+01 | 1.45264872e+01 1.73101963e+01 1.15636226e+01 14 2.12921363e+01 -2.01740282e+01 -1.59867984e+01 | 2.12921363e+01 -2.01740282e+01 -1.59867984e+01 15 -1.97982909e+01 2.83782673e+01 -1.79872090e+01 | -1.97982909e+01 2.83782673e+01 -1.79872090e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe Nb, PBC = TFF (Configuration in file "config-CFeNb-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)) = -32.59119585752914 2^p V(r_1,...,r_N) = -32.59119585752914 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 -7.71840728e-01 -1.52179704e+00 2.66488355e+00 | -7.71840728e-01 -1.52179704e+00 2.66488355e+00 1 -7.97429608e-01 7.82608428e+00 -6.15955905e+00 | -7.97429608e-01 7.82608428e+00 -6.15955905e+00 2 -1.76043044e+00 -7.99697467e+00 4.35087886e+00 | -1.76043044e+00 -7.99697467e+00 4.35087886e+00 3 3.32970077e+00 1.69268743e+00 -8.56203359e-01 | 3.32970077e+00 1.69268743e+00 -8.56203359e-01 4 -7.71840728e-01 -1.52179704e+00 2.66488355e+00 | -7.71840728e-01 -1.52179704e+00 2.66488355e+00 5 -7.97429608e-01 7.82608428e+00 -6.15955905e+00 | -7.97429608e-01 7.82608428e+00 -6.15955905e+00 6 -1.76043044e+00 -7.99697467e+00 4.35087886e+00 | -1.76043044e+00 -7.99697467e+00 4.35087886e+00 7 3.32970077e+00 1.69268743e+00 -8.56203359e-01 | 3.32970077e+00 1.69268743e+00 -8.56203359e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe Nb, PBC = FTT (Configuration in file "config-CFeNb-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)) = -47.30215685562937 2^p V(r_1,...,r_N) = -47.302156855629434 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 -1.82468607e+01 3.51002795e+00 -6.74678364e+00 | -1.82468607e+01 3.51002795e+00 -6.74678364e+00 1 8.59232530e+00 3.05486811e+00 -5.07151301e+00 | 8.59232530e+00 3.05486811e+00 -5.07151301e+00 2 2.17190067e+01 2.45922808e+00 1.85700807e+01 | 2.17190067e+01 2.45922808e+00 1.85700807e+01 3 -1.20644713e+01 -9.02412414e+00 -6.75178407e+00 | -1.20644713e+01 -9.02412414e+00 -6.75178407e+00 4 -1.82468607e+01 3.51002795e+00 -6.74678364e+00 | -1.82468607e+01 3.51002795e+00 -6.74678364e+00 5 8.59232530e+00 3.05486811e+00 -5.07151301e+00 | 8.59232530e+00 3.05486811e+00 -5.07151301e+00 6 2.17190067e+01 2.45922808e+00 1.85700807e+01 | 2.17190067e+01 2.45922808e+00 1.85700807e+01 7 -1.20644713e+01 -9.02412414e+00 -6.75178407e+00 | -1.20644713e+01 -9.02412414e+00 -6.75178407e+00 8 -1.82468607e+01 3.51002795e+00 -6.74678364e+00 | -1.82468607e+01 3.51002795e+00 -6.74678364e+00 9 8.59232530e+00 3.05486811e+00 -5.07151301e+00 | 8.59232530e+00 3.05486811e+00 -5.07151301e+00 10 2.17190067e+01 2.45922808e+00 1.85700807e+01 | 2.17190067e+01 2.45922808e+00 1.85700807e+01 11 -1.20644713e+01 -9.02412414e+00 -6.75178407e+00 | -1.20644713e+01 -9.02412414e+00 -6.75178407e+00 12 -1.82468607e+01 3.51002795e+00 -6.74678364e+00 | -1.82468607e+01 3.51002795e+00 -6.74678364e+00 13 8.59232530e+00 3.05486811e+00 -5.07151301e+00 | 8.59232530e+00 3.05486811e+00 -5.07151301e+00 14 2.17190067e+01 2.45922808e+00 1.85700807e+01 | 2.17190067e+01 2.45922808e+00 1.85700807e+01 15 -1.20644713e+01 -9.02412414e+00 -6.75178407e+00 | -1.20644713e+01 -9.02412414e+00 -6.75178407e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe Nb, PBC = FTF (Configuration in file "config-CFeNb-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)) = -11.537496580662346 2^p V(r_1,...,r_N) = -11.537496580662342 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 -1.45102531e+01 5.45824959e+00 -9.83976362e+00 | -1.45102531e+01 5.45824959e+00 -9.83976362e+00 1 1.36784867e+01 -1.05362631e+01 -2.16732376e+01 | 1.36784867e+01 -1.05362631e+01 -2.16732376e+01 2 2.61946400e+01 1.38743028e+01 1.63044608e+01 | 2.61946400e+01 1.38743028e+01 1.63044608e+01 3 -2.53628736e+01 -8.79628923e+00 1.52085404e+01 | -2.53628736e+01 -8.79628923e+00 1.52085404e+01 4 -1.45102531e+01 5.45824959e+00 -9.83976362e+00 | -1.45102531e+01 5.45824959e+00 -9.83976362e+00 5 1.36784867e+01 -1.05362631e+01 -2.16732376e+01 | 1.36784867e+01 -1.05362631e+01 -2.16732376e+01 6 2.61946400e+01 1.38743028e+01 1.63044608e+01 | 2.61946400e+01 1.38743028e+01 1.63044608e+01 7 -2.53628736e+01 -8.79628923e+00 1.52085404e+01 | -2.53628736e+01 -8.79628923e+00 1.52085404e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe Nb, PBC = FFT (Configuration in file "config-CFeNb-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)) = -11.891588563893022 2^p V(r_1,...,r_N) = -11.891588563893036 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 -6.51843421e+00 -1.74933005e+01 -3.09145188e+00 | -6.51843421e+00 -1.74933005e+01 -3.09145188e+00 1 4.45306926e+00 9.42258979e+00 -4.73011220e+00 | 4.45306926e+00 9.42258979e+00 -4.73011220e+00 2 1.79794221e+01 -1.44936715e+01 3.42811028e-01 | 1.79794221e+01 -1.44936715e+01 3.42811028e-01 3 -1.59140572e+01 2.25643822e+01 7.47875305e+00 | -1.59140572e+01 2.25643822e+01 7.47875305e+00 4 -6.51843421e+00 -1.74933005e+01 -3.09145188e+00 | -6.51843421e+00 -1.74933005e+01 -3.09145188e+00 5 4.45306926e+00 9.42258979e+00 -4.73011220e+00 | 4.45306926e+00 9.42258979e+00 -4.73011220e+00 6 1.79794221e+01 -1.44936715e+01 3.42811028e-01 | 1.79794221e+01 -1.44936715e+01 3.42811028e-01 7 -1.59140572e+01 2.25643822e+01 7.47875305e+00 | -1.59140572e+01 2.25643822e+01 7.47875305e+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.