!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_KimLee_2008_TiC__MO_134206624109_000 Supported species : C Ti 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) = -46.519577871316706 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) = -9.443801769012206 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) = 28.67871421394843 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) = 4.376421495262175 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) = 13.101642386780483 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) = 19.861898243983553 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) = 25.79971051881988 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 = Ti, PBC = TTT (Configuration in file "config-Ti-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)) = 200.9176379540488 2^p V(r_1,...,r_N) = 200.9176379540485 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 -1.03379270e+01 -2.46711311e+00 -1.15586556e+00 | -1.03379270e+01 -2.46711311e+00 -1.15586556e+00 1 9.54546331e-01 -5.30591163e+00 -5.79213100e-01 | 9.54546331e-01 -5.30591163e+00 -5.79213100e-01 2 9.70969315e+00 1.64567111e+00 3.63640847e+00 | 9.70969315e+00 1.64567111e+00 3.63640847e+00 3 -3.26312443e-01 6.12735363e+00 -1.90132981e+00 | -3.26312443e-01 6.12735363e+00 -1.90132981e+00 4 -1.03379270e+01 -2.46711311e+00 -1.15586556e+00 | -1.03379270e+01 -2.46711311e+00 -1.15586556e+00 5 9.54546331e-01 -5.30591163e+00 -5.79213100e-01 | 9.54546331e-01 -5.30591163e+00 -5.79213100e-01 6 9.70969315e+00 1.64567111e+00 3.63640847e+00 | 9.70969315e+00 1.64567111e+00 3.63640847e+00 7 -3.26312443e-01 6.12735363e+00 -1.90132981e+00 | -3.26312443e-01 6.12735363e+00 -1.90132981e+00 8 -1.03379270e+01 -2.46711311e+00 -1.15586556e+00 | -1.03379270e+01 -2.46711311e+00 -1.15586556e+00 9 9.54546331e-01 -5.30591163e+00 -5.79213100e-01 | 9.54546331e-01 -5.30591163e+00 -5.79213100e-01 10 9.70969315e+00 1.64567111e+00 3.63640847e+00 | 9.70969315e+00 1.64567111e+00 3.63640847e+00 11 -3.26312443e-01 6.12735363e+00 -1.90132981e+00 | -3.26312443e-01 6.12735363e+00 -1.90132981e+00 12 -1.03379270e+01 -2.46711311e+00 -1.15586556e+00 | -1.03379270e+01 -2.46711311e+00 -1.15586556e+00 13 9.54546331e-01 -5.30591163e+00 -5.79213100e-01 | 9.54546331e-01 -5.30591163e+00 -5.79213100e-01 14 9.70969315e+00 1.64567111e+00 3.63640847e+00 | 9.70969315e+00 1.64567111e+00 3.63640847e+00 15 -3.26312443e-01 6.12735363e+00 -1.90132981e+00 | -3.26312443e-01 6.12735363e+00 -1.90132981e+00 16 -1.03379270e+01 -2.46711311e+00 -1.15586556e+00 | -1.03379270e+01 -2.46711311e+00 -1.15586556e+00 17 9.54546331e-01 -5.30591163e+00 -5.79213100e-01 | 9.54546331e-01 -5.30591163e+00 -5.79213100e-01 18 9.70969315e+00 1.64567111e+00 3.63640847e+00 | 9.70969315e+00 1.64567111e+00 3.63640847e+00 19 -3.26312443e-01 6.12735363e+00 -1.90132981e+00 | -3.26312443e-01 6.12735363e+00 -1.90132981e+00 20 -1.03379270e+01 -2.46711311e+00 -1.15586556e+00 | -1.03379270e+01 -2.46711311e+00 -1.15586556e+00 21 9.54546331e-01 -5.30591163e+00 -5.79213100e-01 | 9.54546331e-01 -5.30591163e+00 -5.79213100e-01 22 9.70969315e+00 1.64567111e+00 3.63640847e+00 | 9.70969315e+00 1.64567111e+00 3.63640847e+00 23 -3.26312443e-01 6.12735363e+00 -1.90132981e+00 | -3.26312443e-01 6.12735363e+00 -1.90132981e+00 24 -1.03379270e+01 -2.46711311e+00 -1.15586556e+00 | -1.03379270e+01 -2.46711311e+00 -1.15586556e+00 25 9.54546331e-01 -5.30591163e+00 -5.79213100e-01 | 9.54546331e-01 -5.30591163e+00 -5.79213100e-01 26 9.70969315e+00 1.64567111e+00 3.63640847e+00 | 9.70969315e+00 1.64567111e+00 3.63640847e+00 27 -3.26312443e-01 6.12735363e+00 -1.90132981e+00 | -3.26312443e-01 6.12735363e+00 -1.90132981e+00 28 -1.03379270e+01 -2.46711311e+00 -1.15586556e+00 | -1.03379270e+01 -2.46711311e+00 -1.15586556e+00 29 9.54546331e-01 -5.30591163e+00 -5.79213100e-01 | 9.54546331e-01 -5.30591163e+00 -5.79213100e-01 30 9.70969315e+00 1.64567111e+00 3.63640847e+00 | 9.70969315e+00 1.64567111e+00 3.63640847e+00 31 -3.26312443e-01 6.12735363e+00 -1.90132981e+00 | -3.26312443e-01 6.12735363e+00 -1.90132981e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TTF (Configuration in file "config-Ti-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)) = 91.2117950304852 2^p V(r_1,...,r_N) = 91.21179503048515 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 -1.04276193e+01 3.67621610e+00 -1.85545435e+01 | -1.04276193e+01 3.67621610e+00 -1.85545435e+01 1 1.82497596e+01 -5.21640953e+00 -2.59441644e+01 | 1.82497596e+01 -5.21640953e+00 -2.59441644e+01 2 6.44440130e+00 1.03587275e+01 1.88081655e+01 | 6.44440130e+00 1.03587275e+01 1.88081655e+01 3 -1.42665416e+01 -8.81853408e+00 2.56905424e+01 | -1.42665416e+01 -8.81853408e+00 2.56905424e+01 4 -1.04276193e+01 3.67621610e+00 -1.85545435e+01 | -1.04276193e+01 3.67621610e+00 -1.85545435e+01 5 1.82497596e+01 -5.21640953e+00 -2.59441644e+01 | 1.82497596e+01 -5.21640953e+00 -2.59441644e+01 6 6.44440130e+00 1.03587275e+01 1.88081655e+01 | 6.44440130e+00 1.03587275e+01 1.88081655e+01 7 -1.42665416e+01 -8.81853408e+00 2.56905424e+01 | -1.42665416e+01 -8.81853408e+00 2.56905424e+01 8 -1.04276193e+01 3.67621610e+00 -1.85545435e+01 | -1.04276193e+01 3.67621610e+00 -1.85545435e+01 9 1.82497596e+01 -5.21640953e+00 -2.59441644e+01 | 1.82497596e+01 -5.21640953e+00 -2.59441644e+01 10 6.44440130e+00 1.03587275e+01 1.88081655e+01 | 6.44440130e+00 1.03587275e+01 1.88081655e+01 11 -1.42665416e+01 -8.81853408e+00 2.56905424e+01 | -1.42665416e+01 -8.81853408e+00 2.56905424e+01 12 -1.04276193e+01 3.67621610e+00 -1.85545435e+01 | -1.04276193e+01 3.67621610e+00 -1.85545435e+01 13 1.82497596e+01 -5.21640953e+00 -2.59441644e+01 | 1.82497596e+01 -5.21640953e+00 -2.59441644e+01 14 6.44440130e+00 1.03587275e+01 1.88081655e+01 | 6.44440130e+00 1.03587275e+01 1.88081655e+01 15 -1.42665416e+01 -8.81853408e+00 2.56905424e+01 | -1.42665416e+01 -8.81853408e+00 2.56905424e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TFT (Configuration in file "config-Ti-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)) = 90.77177375694707 2^p V(r_1,...,r_N) = 90.77177375694714 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 -6.49153452e+00 -1.95137215e+01 -6.89019728e+00 | -6.49153452e+00 -1.95137215e+01 -6.89019728e+00 1 1.83557563e+00 2.67711506e+01 -1.77113446e+01 | 1.83557563e+00 2.67711506e+01 -1.77113446e+01 2 9.96059640e-01 -2.69717423e+01 1.51900948e+01 | 9.96059640e-01 -2.69717423e+01 1.51900948e+01 3 3.65989925e+00 1.97143131e+01 9.41144703e+00 | 3.65989925e+00 1.97143131e+01 9.41144703e+00 4 -6.49153452e+00 -1.95137215e+01 -6.89019728e+00 | -6.49153452e+00 -1.95137215e+01 -6.89019728e+00 5 1.83557563e+00 2.67711506e+01 -1.77113446e+01 | 1.83557563e+00 2.67711506e+01 -1.77113446e+01 6 9.96059640e-01 -2.69717423e+01 1.51900948e+01 | 9.96059640e-01 -2.69717423e+01 1.51900948e+01 7 3.65989925e+00 1.97143131e+01 9.41144703e+00 | 3.65989925e+00 1.97143131e+01 9.41144703e+00 8 -6.49153452e+00 -1.95137215e+01 -6.89019728e+00 | -6.49153452e+00 -1.95137215e+01 -6.89019728e+00 9 1.83557563e+00 2.67711506e+01 -1.77113446e+01 | 1.83557563e+00 2.67711506e+01 -1.77113446e+01 10 9.96059640e-01 -2.69717423e+01 1.51900948e+01 | 9.96059640e-01 -2.69717423e+01 1.51900948e+01 11 3.65989925e+00 1.97143131e+01 9.41144703e+00 | 3.65989925e+00 1.97143131e+01 9.41144703e+00 12 -6.49153452e+00 -1.95137215e+01 -6.89019728e+00 | -6.49153452e+00 -1.95137215e+01 -6.89019728e+00 13 1.83557563e+00 2.67711506e+01 -1.77113446e+01 | 1.83557563e+00 2.67711506e+01 -1.77113446e+01 14 9.96059640e-01 -2.69717423e+01 1.51900948e+01 | 9.96059640e-01 -2.69717423e+01 1.51900948e+01 15 3.65989925e+00 1.97143131e+01 9.41144703e+00 | 3.65989925e+00 1.97143131e+01 9.41144703e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TFF (Configuration in file "config-Ti-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)) = 26.634693289468633 2^p V(r_1,...,r_N) = 26.63469328946865 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 7.05099869e+00 -1.55069750e+01 -1.44180893e+01 | 7.05099869e+00 -1.55069750e+01 -1.44180893e+01 1 -9.47974551e+00 1.50618236e+01 -1.52094114e+01 | -9.47974551e+00 1.50618236e+01 -1.52094114e+01 2 -1.07407797e+01 -1.67694662e+01 1.34070421e+01 | -1.07407797e+01 -1.67694662e+01 1.34070421e+01 3 1.31695265e+01 1.72146176e+01 1.62204586e+01 | 1.31695265e+01 1.72146176e+01 1.62204586e+01 4 7.05099869e+00 -1.55069750e+01 -1.44180893e+01 | 7.05099869e+00 -1.55069750e+01 -1.44180893e+01 5 -9.47974551e+00 1.50618236e+01 -1.52094114e+01 | -9.47974551e+00 1.50618236e+01 -1.52094114e+01 6 -1.07407797e+01 -1.67694662e+01 1.34070421e+01 | -1.07407797e+01 -1.67694662e+01 1.34070421e+01 7 1.31695265e+01 1.72146176e+01 1.62204586e+01 | 1.31695265e+01 1.72146176e+01 1.62204586e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FTT (Configuration in file "config-Ti-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)) = 104.4587792559451 2^p V(r_1,...,r_N) = 104.45877925594519 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 -2.03863213e+01 1.08345616e+01 1.93827211e+01 | -2.03863213e+01 1.08345616e+01 1.93827211e+01 1 2.08985334e+01 -4.44517170e+00 9.91112466e+00 | 2.08985334e+01 -4.44517170e+00 9.91112466e+00 2 2.96354247e+01 1.45814562e+01 -1.86936565e+01 | 2.96354247e+01 1.45814562e+01 -1.86936565e+01 3 -3.01476369e+01 -2.09708461e+01 -1.06001893e+01 | -3.01476369e+01 -2.09708461e+01 -1.06001893e+01 4 -2.03863213e+01 1.08345616e+01 1.93827211e+01 | -2.03863213e+01 1.08345616e+01 1.93827211e+01 5 2.08985334e+01 -4.44517170e+00 9.91112466e+00 | 2.08985334e+01 -4.44517170e+00 9.91112466e+00 6 2.96354247e+01 1.45814562e+01 -1.86936565e+01 | 2.96354247e+01 1.45814562e+01 -1.86936565e+01 7 -3.01476369e+01 -2.09708461e+01 -1.06001893e+01 | -3.01476369e+01 -2.09708461e+01 -1.06001893e+01 8 -2.03863213e+01 1.08345616e+01 1.93827211e+01 | -2.03863213e+01 1.08345616e+01 1.93827211e+01 9 2.08985334e+01 -4.44517170e+00 9.91112466e+00 | 2.08985334e+01 -4.44517170e+00 9.91112466e+00 10 2.96354247e+01 1.45814562e+01 -1.86936565e+01 | 2.96354247e+01 1.45814562e+01 -1.86936565e+01 11 -3.01476369e+01 -2.09708461e+01 -1.06001893e+01 | -3.01476369e+01 -2.09708461e+01 -1.06001893e+01 12 -2.03863213e+01 1.08345616e+01 1.93827211e+01 | -2.03863213e+01 1.08345616e+01 1.93827211e+01 13 2.08985334e+01 -4.44517170e+00 9.91112466e+00 | 2.08985334e+01 -4.44517170e+00 9.91112466e+00 14 2.96354247e+01 1.45814562e+01 -1.86936565e+01 | 2.96354247e+01 1.45814562e+01 -1.86936565e+01 15 -3.01476369e+01 -2.09708461e+01 -1.06001893e+01 | -3.01476369e+01 -2.09708461e+01 -1.06001893e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FTF (Configuration in file "config-Ti-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)) = 20.822934373145873 2^p V(r_1,...,r_N) = 20.82293437314588 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 -1.24688311e+01 2.81503431e+00 -1.74840256e+01 | -1.24688311e+01 2.81503431e+00 -1.74840256e+01 1 1.93609833e+01 -2.89726973e+00 -1.10030982e+01 | 1.93609833e+01 -2.89726973e+00 -1.10030982e+01 2 1.09399569e+01 3.76017534e+00 1.59275214e+01 | 1.09399569e+01 3.76017534e+00 1.59275214e+01 3 -1.78321090e+01 -3.67793993e+00 1.25596025e+01 | -1.78321090e+01 -3.67793993e+00 1.25596025e+01 4 -1.24688311e+01 2.81503431e+00 -1.74840256e+01 | -1.24688311e+01 2.81503431e+00 -1.74840256e+01 5 1.93609833e+01 -2.89726973e+00 -1.10030982e+01 | 1.93609833e+01 -2.89726973e+00 -1.10030982e+01 6 1.09399569e+01 3.76017534e+00 1.59275214e+01 | 1.09399569e+01 3.76017534e+00 1.59275214e+01 7 -1.78321090e+01 -3.67793993e+00 1.25596025e+01 | -1.78321090e+01 -3.67793993e+00 1.25596025e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FFT (Configuration in file "config-Ti-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)) = 29.82609678241038 2^p V(r_1,...,r_N) = 29.826096782410392 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 -1.32516886e+01 -1.92779138e+01 -1.00784259e+01 | -1.32516886e+01 -1.92779138e+01 -1.00784259e+01 1 1.18566399e+01 1.63180499e+01 -3.83501191e+00 | 1.18566399e+01 1.63180499e+01 -3.83501191e+00 2 2.33804483e+01 -1.48003052e+01 6.47265964e+00 | 2.33804483e+01 -1.48003052e+01 6.47265964e+00 3 -2.19853996e+01 1.77601691e+01 7.44077815e+00 | -2.19853996e+01 1.77601691e+01 7.44077815e+00 4 -1.32516886e+01 -1.92779138e+01 -1.00784259e+01 | -1.32516886e+01 -1.92779138e+01 -1.00784259e+01 5 1.18566399e+01 1.63180499e+01 -3.83501191e+00 | 1.18566399e+01 1.63180499e+01 -3.83501191e+00 6 2.33804483e+01 -1.48003052e+01 6.47265964e+00 | 2.33804483e+01 -1.48003052e+01 6.47265964e+00 7 -2.19853996e+01 1.77601691e+01 7.44077815e+00 | -2.19853996e+01 1.77601691e+01 7.44077815e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Ti, PBC = TTT (Configuration in file "config-CTi-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)) = -64.24982363387888 2^p V(r_1,...,r_N) = -64.24982363387898 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 -9.05681112e+00 -9.96610028e+00 -5.39844974e+00 | -9.05681112e+00 -9.96610028e+00 -5.39844974e+00 1 1.14303890e+01 2.18546679e+00 -3.71634566e+00 | 1.14303890e+01 2.18546679e+00 -3.71634566e+00 2 6.41904524e+00 1.15533372e+00 1.74673303e+00 | 6.41904524e+00 1.15533372e+00 1.74673303e+00 3 -8.79262316e+00 6.62529977e+00 7.36806236e+00 | -8.79262316e+00 6.62529977e+00 7.36806236e+00 4 -9.05681112e+00 -9.96610028e+00 -5.39844974e+00 | -9.05681112e+00 -9.96610028e+00 -5.39844974e+00 5 1.14303890e+01 2.18546679e+00 -3.71634566e+00 | 1.14303890e+01 2.18546679e+00 -3.71634566e+00 6 6.41904524e+00 1.15533372e+00 1.74673303e+00 | 6.41904524e+00 1.15533372e+00 1.74673303e+00 7 -8.79262316e+00 6.62529977e+00 7.36806236e+00 | -8.79262316e+00 6.62529977e+00 7.36806236e+00 8 -9.05681112e+00 -9.96610028e+00 -5.39844974e+00 | -9.05681112e+00 -9.96610028e+00 -5.39844974e+00 9 1.14303890e+01 2.18546679e+00 -3.71634566e+00 | 1.14303890e+01 2.18546679e+00 -3.71634566e+00 10 6.41904524e+00 1.15533372e+00 1.74673303e+00 | 6.41904524e+00 1.15533372e+00 1.74673303e+00 11 -8.79262316e+00 6.62529977e+00 7.36806236e+00 | -8.79262316e+00 6.62529977e+00 7.36806236e+00 12 -9.05681112e+00 -9.96610028e+00 -5.39844974e+00 | -9.05681112e+00 -9.96610028e+00 -5.39844974e+00 13 1.14303890e+01 2.18546679e+00 -3.71634566e+00 | 1.14303890e+01 2.18546679e+00 -3.71634566e+00 14 6.41904524e+00 1.15533372e+00 1.74673303e+00 | 6.41904524e+00 1.15533372e+00 1.74673303e+00 15 -8.79262316e+00 6.62529977e+00 7.36806236e+00 | -8.79262316e+00 6.62529977e+00 7.36806236e+00 16 -9.05681112e+00 -9.96610028e+00 -5.39844974e+00 | -9.05681112e+00 -9.96610028e+00 -5.39844974e+00 17 1.14303890e+01 2.18546679e+00 -3.71634566e+00 | 1.14303890e+01 2.18546679e+00 -3.71634566e+00 18 6.41904524e+00 1.15533372e+00 1.74673303e+00 | 6.41904524e+00 1.15533372e+00 1.74673303e+00 19 -8.79262316e+00 6.62529977e+00 7.36806236e+00 | -8.79262316e+00 6.62529977e+00 7.36806236e+00 20 -9.05681112e+00 -9.96610028e+00 -5.39844974e+00 | -9.05681112e+00 -9.96610028e+00 -5.39844974e+00 21 1.14303890e+01 2.18546679e+00 -3.71634566e+00 | 1.14303890e+01 2.18546679e+00 -3.71634566e+00 22 6.41904524e+00 1.15533372e+00 1.74673303e+00 | 6.41904524e+00 1.15533372e+00 1.74673303e+00 23 -8.79262316e+00 6.62529977e+00 7.36806236e+00 | -8.79262316e+00 6.62529977e+00 7.36806236e+00 24 -9.05681112e+00 -9.96610028e+00 -5.39844974e+00 | -9.05681112e+00 -9.96610028e+00 -5.39844974e+00 25 1.14303890e+01 2.18546679e+00 -3.71634566e+00 | 1.14303890e+01 2.18546679e+00 -3.71634566e+00 26 6.41904524e+00 1.15533372e+00 1.74673303e+00 | 6.41904524e+00 1.15533372e+00 1.74673303e+00 27 -8.79262316e+00 6.62529977e+00 7.36806236e+00 | -8.79262316e+00 6.62529977e+00 7.36806236e+00 28 -9.05681112e+00 -9.96610028e+00 -5.39844974e+00 | -9.05681112e+00 -9.96610028e+00 -5.39844974e+00 29 1.14303890e+01 2.18546679e+00 -3.71634566e+00 | 1.14303890e+01 2.18546679e+00 -3.71634566e+00 30 6.41904524e+00 1.15533372e+00 1.74673303e+00 | 6.41904524e+00 1.15533372e+00 1.74673303e+00 31 -8.79262316e+00 6.62529977e+00 7.36806236e+00 | -8.79262316e+00 6.62529977e+00 7.36806236e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Ti, PBC = TTF (Configuration in file "config-CTi-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)) = -14.518927042439426 2^p V(r_1,...,r_N) = -14.518927042439467 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 3.00010253e+00 5.25967322e+00 -1.22101097e+01 | 3.00010253e+00 5.25967322e+00 -1.22101097e+01 1 -6.99210259e+00 -3.07171774e-01 -1.32560336e+01 | -6.99210259e+00 -3.07171774e-01 -1.32560336e+01 2 -3.35570916e+00 -8.07585573e-01 1.30238660e+01 | -3.35570916e+00 -8.07585573e-01 1.30238660e+01 3 7.34770922e+00 -4.14491587e+00 1.24422773e+01 | 7.34770922e+00 -4.14491587e+00 1.24422773e+01 4 3.00010253e+00 5.25967322e+00 -1.22101097e+01 | 3.00010253e+00 5.25967322e+00 -1.22101097e+01 5 -6.99210259e+00 -3.07171774e-01 -1.32560336e+01 | -6.99210259e+00 -3.07171774e-01 -1.32560336e+01 6 -3.35570916e+00 -8.07585573e-01 1.30238660e+01 | -3.35570916e+00 -8.07585573e-01 1.30238660e+01 7 7.34770922e+00 -4.14491587e+00 1.24422773e+01 | 7.34770922e+00 -4.14491587e+00 1.24422773e+01 8 3.00010253e+00 5.25967322e+00 -1.22101097e+01 | 3.00010253e+00 5.25967322e+00 -1.22101097e+01 9 -6.99210259e+00 -3.07171774e-01 -1.32560336e+01 | -6.99210259e+00 -3.07171774e-01 -1.32560336e+01 10 -3.35570916e+00 -8.07585573e-01 1.30238660e+01 | -3.35570916e+00 -8.07585573e-01 1.30238660e+01 11 7.34770922e+00 -4.14491587e+00 1.24422773e+01 | 7.34770922e+00 -4.14491587e+00 1.24422773e+01 12 3.00010253e+00 5.25967322e+00 -1.22101097e+01 | 3.00010253e+00 5.25967322e+00 -1.22101097e+01 13 -6.99210259e+00 -3.07171774e-01 -1.32560336e+01 | -6.99210259e+00 -3.07171774e-01 -1.32560336e+01 14 -3.35570916e+00 -8.07585573e-01 1.30238660e+01 | -3.35570916e+00 -8.07585573e-01 1.30238660e+01 15 7.34770922e+00 -4.14491587e+00 1.24422773e+01 | 7.34770922e+00 -4.14491587e+00 1.24422773e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Ti, PBC = TFT (Configuration in file "config-CTi-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)) = -40.13584788891699 2^p V(r_1,...,r_N) = -40.13584788891697 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 6.90615117e+00 -1.62302293e+01 -3.00594654e+00 | 6.90615117e+00 -1.62302293e+01 -3.00594654e+00 1 -4.64316594e+00 1.65209698e+01 -3.29973304e+00 | -4.64316594e+00 1.65209698e+01 -3.29973304e+00 2 -5.62200210e+00 -1.31409347e+01 4.27394107e+00 | -5.62200210e+00 -1.31409347e+01 4.27394107e+00 3 3.35901687e+00 1.28501941e+01 2.03173850e+00 | 3.35901687e+00 1.28501941e+01 2.03173850e+00 4 6.90615117e+00 -1.62302293e+01 -3.00594654e+00 | 6.90615117e+00 -1.62302293e+01 -3.00594654e+00 5 -4.64316594e+00 1.65209698e+01 -3.29973304e+00 | -4.64316594e+00 1.65209698e+01 -3.29973304e+00 6 -5.62200210e+00 -1.31409347e+01 4.27394107e+00 | -5.62200210e+00 -1.31409347e+01 4.27394107e+00 7 3.35901687e+00 1.28501941e+01 2.03173850e+00 | 3.35901687e+00 1.28501941e+01 2.03173850e+00 8 6.90615117e+00 -1.62302293e+01 -3.00594654e+00 | 6.90615117e+00 -1.62302293e+01 -3.00594654e+00 9 -4.64316594e+00 1.65209698e+01 -3.29973304e+00 | -4.64316594e+00 1.65209698e+01 -3.29973304e+00 10 -5.62200210e+00 -1.31409347e+01 4.27394107e+00 | -5.62200210e+00 -1.31409347e+01 4.27394107e+00 11 3.35901687e+00 1.28501941e+01 2.03173850e+00 | 3.35901687e+00 1.28501941e+01 2.03173850e+00 12 6.90615117e+00 -1.62302293e+01 -3.00594654e+00 | 6.90615117e+00 -1.62302293e+01 -3.00594654e+00 13 -4.64316594e+00 1.65209698e+01 -3.29973304e+00 | -4.64316594e+00 1.65209698e+01 -3.29973304e+00 14 -5.62200210e+00 -1.31409347e+01 4.27394107e+00 | -5.62200210e+00 -1.31409347e+01 4.27394107e+00 15 3.35901687e+00 1.28501941e+01 2.03173850e+00 | 3.35901687e+00 1.28501941e+01 2.03173850e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Ti, PBC = TFF (Configuration in file "config-CTi-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)) = -25.251161610915727 2^p V(r_1,...,r_N) = -25.251161610915716 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 3.10481911e+00 -8.57150708e+00 -9.02279841e+00 | 3.10481911e+00 -8.57150708e+00 -9.02279841e+00 1 -3.62945711e+00 1.04281971e+01 -4.49145424e+00 | -3.62945711e+00 1.04281971e+01 -4.49145424e+00 2 -1.33168390e+00 -6.94969486e+00 7.98811133e+00 | -1.33168390e+00 -6.94969486e+00 7.98811133e+00 3 1.85632191e+00 5.09300485e+00 5.52614132e+00 | 1.85632191e+00 5.09300485e+00 5.52614132e+00 4 3.10481911e+00 -8.57150708e+00 -9.02279841e+00 | 3.10481911e+00 -8.57150708e+00 -9.02279841e+00 5 -3.62945711e+00 1.04281971e+01 -4.49145424e+00 | -3.62945711e+00 1.04281971e+01 -4.49145424e+00 6 -1.33168390e+00 -6.94969486e+00 7.98811133e+00 | -1.33168390e+00 -6.94969486e+00 7.98811133e+00 7 1.85632191e+00 5.09300485e+00 5.52614132e+00 | 1.85632191e+00 5.09300485e+00 5.52614132e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Ti, PBC = FTT (Configuration in file "config-CTi-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)) = 14.563312536733571 2^p V(r_1,...,r_N) = 14.563312536733546 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 -1.97941690e+01 -3.25359735e+00 -1.59878442e+01 | -1.97941690e+01 -3.25359735e+00 -1.59878442e+01 1 1.86453151e+01 1.32396324e+01 -7.70538176e+00 | 1.86453151e+01 1.32396324e+01 -7.70538176e+00 2 2.44065767e+01 -1.41255469e+01 9.95159923e+00 | 2.44065767e+01 -1.41255469e+01 9.95159923e+00 3 -2.32577228e+01 4.13951185e+00 1.37416268e+01 | -2.32577228e+01 4.13951185e+00 1.37416268e+01 4 -1.97941690e+01 -3.25359735e+00 -1.59878442e+01 | -1.97941690e+01 -3.25359735e+00 -1.59878442e+01 5 1.86453151e+01 1.32396324e+01 -7.70538176e+00 | 1.86453151e+01 1.32396324e+01 -7.70538176e+00 6 2.44065767e+01 -1.41255469e+01 9.95159923e+00 | 2.44065767e+01 -1.41255469e+01 9.95159923e+00 7 -2.32577228e+01 4.13951185e+00 1.37416268e+01 | -2.32577228e+01 4.13951185e+00 1.37416268e+01 8 -1.97941690e+01 -3.25359735e+00 -1.59878442e+01 | -1.97941690e+01 -3.25359735e+00 -1.59878442e+01 9 1.86453151e+01 1.32396324e+01 -7.70538176e+00 | 1.86453151e+01 1.32396324e+01 -7.70538176e+00 10 2.44065767e+01 -1.41255469e+01 9.95159923e+00 | 2.44065767e+01 -1.41255469e+01 9.95159923e+00 11 -2.32577228e+01 4.13951185e+00 1.37416268e+01 | -2.32577228e+01 4.13951185e+00 1.37416268e+01 12 -1.97941690e+01 -3.25359735e+00 -1.59878442e+01 | -1.97941690e+01 -3.25359735e+00 -1.59878442e+01 13 1.86453151e+01 1.32396324e+01 -7.70538176e+00 | 1.86453151e+01 1.32396324e+01 -7.70538176e+00 14 2.44065767e+01 -1.41255469e+01 9.95159923e+00 | 2.44065767e+01 -1.41255469e+01 9.95159923e+00 15 -2.32577228e+01 4.13951185e+00 1.37416268e+01 | -2.32577228e+01 4.13951185e+00 1.37416268e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Ti, PBC = FTF (Configuration in file "config-CTi-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)) = -5.638477718256979 2^p V(r_1,...,r_N) = -5.638477718256963 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 -1.85002426e+01 -4.25849794e+00 -1.22278624e+01 | -1.85002426e+01 -4.25849794e+00 -1.22278624e+01 1 1.52888065e+01 4.97843074e+00 -1.10802672e+01 | 1.52888065e+01 4.97843074e+00 -1.10802672e+01 2 1.03170722e+01 -3.79465549e+00 1.51455038e+01 | 1.03170722e+01 -3.79465549e+00 1.51455038e+01 3 -7.10563608e+00 3.07472269e+00 8.16262582e+00 | -7.10563608e+00 3.07472269e+00 8.16262582e+00 4 -1.85002426e+01 -4.25849794e+00 -1.22278624e+01 | -1.85002426e+01 -4.25849794e+00 -1.22278624e+01 5 1.52888065e+01 4.97843074e+00 -1.10802672e+01 | 1.52888065e+01 4.97843074e+00 -1.10802672e+01 6 1.03170722e+01 -3.79465549e+00 1.51455038e+01 | 1.03170722e+01 -3.79465549e+00 1.51455038e+01 7 -7.10563608e+00 3.07472269e+00 8.16262582e+00 | -7.10563608e+00 3.07472269e+00 8.16262582e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Ti, PBC = FFT (Configuration in file "config-CTi-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)) = -13.445386554234092 2^p V(r_1,...,r_N) = -13.44538655423409 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 -1.08806546e+01 -8.40363156e+00 -5.14464374e+00 | -1.08806546e+01 -8.40363156e+00 -5.14464374e+00 1 8.23859425e+00 9.31427017e+00 6.33307537e+00 | 8.23859425e+00 9.31427017e+00 6.33307537e+00 2 1.14462126e+01 -1.09173922e+01 -5.10077362e+00 | 1.14462126e+01 -1.09173922e+01 -5.10077362e+00 3 -8.80415218e+00 1.00067536e+01 3.91234199e+00 | -8.80415218e+00 1.00067536e+01 3.91234199e+00 4 -1.08806546e+01 -8.40363156e+00 -5.14464374e+00 | -1.08806546e+01 -8.40363156e+00 -5.14464374e+00 5 8.23859425e+00 9.31427017e+00 6.33307537e+00 | 8.23859425e+00 9.31427017e+00 6.33307537e+00 6 1.14462126e+01 -1.09173922e+01 -5.10077362e+00 | 1.14462126e+01 -1.09173922e+01 -5.10077362e+00 7 -8.80415218e+00 1.00067536e+01 3.91234199e+00 | -8.80415218e+00 1.00067536e+01 3.91234199e+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.