!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000 Supported species : Co Cr Cu Fe Ni random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TTT (Configuration in file "config-Co-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)) = -37.37747165377073 2^p V(r_1,...,r_N) = -37.377471653771224 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 1.50922495e+00 1.84646967e+00 -2.29243168e-01 | 1.50922495e+00 1.84646967e+00 -2.29243168e-01 1 -1.52832729e+00 -3.29821377e+00 -1.03361669e+00 | -1.52832729e+00 -3.29821377e+00 -1.03361669e+00 2 -4.00733719e+00 -1.62900326e+00 2.83952769e-01 | -4.00733719e+00 -1.62900326e+00 2.83952769e-01 3 4.02643953e+00 3.08074735e+00 9.78907085e-01 | 4.02643953e+00 3.08074735e+00 9.78907085e-01 4 1.50922495e+00 1.84646967e+00 -2.29243168e-01 | 1.50922495e+00 1.84646967e+00 -2.29243168e-01 5 -1.52832729e+00 -3.29821377e+00 -1.03361669e+00 | -1.52832729e+00 -3.29821377e+00 -1.03361669e+00 6 -4.00733719e+00 -1.62900326e+00 2.83952769e-01 | -4.00733719e+00 -1.62900326e+00 2.83952769e-01 7 4.02643953e+00 3.08074735e+00 9.78907085e-01 | 4.02643953e+00 3.08074735e+00 9.78907085e-01 8 1.50922495e+00 1.84646967e+00 -2.29243168e-01 | 1.50922495e+00 1.84646967e+00 -2.29243168e-01 9 -1.52832729e+00 -3.29821377e+00 -1.03361669e+00 | -1.52832729e+00 -3.29821377e+00 -1.03361669e+00 10 -4.00733719e+00 -1.62900326e+00 2.83952769e-01 | -4.00733719e+00 -1.62900326e+00 2.83952769e-01 11 4.02643953e+00 3.08074735e+00 9.78907085e-01 | 4.02643953e+00 3.08074735e+00 9.78907085e-01 12 1.50922495e+00 1.84646967e+00 -2.29243168e-01 | 1.50922495e+00 1.84646967e+00 -2.29243168e-01 13 -1.52832729e+00 -3.29821377e+00 -1.03361669e+00 | -1.52832729e+00 -3.29821377e+00 -1.03361669e+00 14 -4.00733719e+00 -1.62900326e+00 2.83952769e-01 | -4.00733719e+00 -1.62900326e+00 2.83952769e-01 15 4.02643953e+00 3.08074735e+00 9.78907085e-01 | 4.02643953e+00 3.08074735e+00 9.78907085e-01 16 1.50922495e+00 1.84646967e+00 -2.29243168e-01 | 1.50922495e+00 1.84646967e+00 -2.29243168e-01 17 -1.52832729e+00 -3.29821377e+00 -1.03361669e+00 | -1.52832729e+00 -3.29821377e+00 -1.03361669e+00 18 -4.00733719e+00 -1.62900326e+00 2.83952769e-01 | -4.00733719e+00 -1.62900326e+00 2.83952769e-01 19 4.02643953e+00 3.08074735e+00 9.78907085e-01 | 4.02643953e+00 3.08074735e+00 9.78907085e-01 20 1.50922495e+00 1.84646967e+00 -2.29243168e-01 | 1.50922495e+00 1.84646967e+00 -2.29243168e-01 21 -1.52832729e+00 -3.29821377e+00 -1.03361669e+00 | -1.52832729e+00 -3.29821377e+00 -1.03361669e+00 22 -4.00733719e+00 -1.62900326e+00 2.83952769e-01 | -4.00733719e+00 -1.62900326e+00 2.83952769e-01 23 4.02643953e+00 3.08074735e+00 9.78907085e-01 | 4.02643953e+00 3.08074735e+00 9.78907085e-01 24 1.50922495e+00 1.84646967e+00 -2.29243168e-01 | 1.50922495e+00 1.84646967e+00 -2.29243168e-01 25 -1.52832729e+00 -3.29821377e+00 -1.03361669e+00 | -1.52832729e+00 -3.29821377e+00 -1.03361669e+00 26 -4.00733719e+00 -1.62900326e+00 2.83952769e-01 | -4.00733719e+00 -1.62900326e+00 2.83952769e-01 27 4.02643953e+00 3.08074735e+00 9.78907085e-01 | 4.02643953e+00 3.08074735e+00 9.78907085e-01 28 1.50922495e+00 1.84646967e+00 -2.29243168e-01 | 1.50922495e+00 1.84646967e+00 -2.29243168e-01 29 -1.52832729e+00 -3.29821377e+00 -1.03361669e+00 | -1.52832729e+00 -3.29821377e+00 -1.03361669e+00 30 -4.00733719e+00 -1.62900326e+00 2.83952769e-01 | -4.00733719e+00 -1.62900326e+00 2.83952769e-01 31 4.02643953e+00 3.08074735e+00 9.78907085e-01 | 4.02643953e+00 3.08074735e+00 9.78907085e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TTF (Configuration in file "config-Co-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)) = -2.4222003612675964 2^p V(r_1,...,r_N) = -2.4222003612675223 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 5.35681293e+00 -3.29935944e+00 -5.20527847e+00 | 5.35681293e+00 -3.29935944e+00 -5.20527847e+00 1 -2.82354168e+00 1.33727319e+00 -9.24760870e+00 | -2.82354168e+00 1.33727319e+00 -9.24760870e+00 2 -6.98579364e+00 6.36545013e-01 1.04700519e+01 | -6.98579364e+00 6.36545013e-01 1.04700519e+01 3 4.45252240e+00 1.32554124e+00 3.98283530e+00 | 4.45252240e+00 1.32554124e+00 3.98283530e+00 4 5.35681293e+00 -3.29935944e+00 -5.20527847e+00 | 5.35681293e+00 -3.29935944e+00 -5.20527847e+00 5 -2.82354168e+00 1.33727319e+00 -9.24760870e+00 | -2.82354168e+00 1.33727319e+00 -9.24760870e+00 6 -6.98579364e+00 6.36545013e-01 1.04700519e+01 | -6.98579364e+00 6.36545013e-01 1.04700519e+01 7 4.45252240e+00 1.32554124e+00 3.98283530e+00 | 4.45252240e+00 1.32554124e+00 3.98283530e+00 8 5.35681293e+00 -3.29935944e+00 -5.20527847e+00 | 5.35681293e+00 -3.29935944e+00 -5.20527847e+00 9 -2.82354168e+00 1.33727319e+00 -9.24760870e+00 | -2.82354168e+00 1.33727319e+00 -9.24760870e+00 10 -6.98579364e+00 6.36545013e-01 1.04700519e+01 | -6.98579364e+00 6.36545013e-01 1.04700519e+01 11 4.45252240e+00 1.32554124e+00 3.98283530e+00 | 4.45252240e+00 1.32554124e+00 3.98283530e+00 12 5.35681293e+00 -3.29935944e+00 -5.20527847e+00 | 5.35681293e+00 -3.29935944e+00 -5.20527847e+00 13 -2.82354168e+00 1.33727319e+00 -9.24760870e+00 | -2.82354168e+00 1.33727319e+00 -9.24760870e+00 14 -6.98579364e+00 6.36545013e-01 1.04700519e+01 | -6.98579364e+00 6.36545013e-01 1.04700519e+01 15 4.45252240e+00 1.32554124e+00 3.98283530e+00 | 4.45252240e+00 1.32554124e+00 3.98283530e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TFT (Configuration in file "config-Co-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)) = 2.418111804624097 2^p V(r_1,...,r_N) = 2.418111804624044 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 3.20607800e+00 -7.32840523e+00 4.41411290e-02 | 3.20607800e+00 -7.32840523e+00 4.41411290e-02 1 -4.45937607e+00 1.03775375e+01 -2.91592807e-02 | -4.45937607e+00 1.03775375e+01 -2.91592807e-02 2 2.65958150e-01 -9.28115393e+00 4.20396665e+00 | 2.65958150e-01 -9.28115393e+00 4.20396665e+00 3 9.87339919e-01 6.23202163e+00 -4.21894850e+00 | 9.87339919e-01 6.23202163e+00 -4.21894850e+00 4 3.20607800e+00 -7.32840523e+00 4.41411290e-02 | 3.20607800e+00 -7.32840523e+00 4.41411290e-02 5 -4.45937607e+00 1.03775375e+01 -2.91592807e-02 | -4.45937607e+00 1.03775375e+01 -2.91592807e-02 6 2.65958150e-01 -9.28115393e+00 4.20396665e+00 | 2.65958150e-01 -9.28115393e+00 4.20396665e+00 7 9.87339919e-01 6.23202163e+00 -4.21894850e+00 | 9.87339919e-01 6.23202163e+00 -4.21894850e+00 8 3.20607800e+00 -7.32840523e+00 4.41411290e-02 | 3.20607800e+00 -7.32840523e+00 4.41411290e-02 9 -4.45937607e+00 1.03775375e+01 -2.91592807e-02 | -4.45937607e+00 1.03775375e+01 -2.91592807e-02 10 2.65958150e-01 -9.28115393e+00 4.20396665e+00 | 2.65958150e-01 -9.28115393e+00 4.20396665e+00 11 9.87339919e-01 6.23202163e+00 -4.21894850e+00 | 9.87339919e-01 6.23202163e+00 -4.21894850e+00 12 3.20607800e+00 -7.32840523e+00 4.41411290e-02 | 3.20607800e+00 -7.32840523e+00 4.41411290e-02 13 -4.45937607e+00 1.03775375e+01 -2.91592807e-02 | -4.45937607e+00 1.03775375e+01 -2.91592807e-02 14 2.65958150e-01 -9.28115393e+00 4.20396665e+00 | 2.65958150e-01 -9.28115393e+00 4.20396665e+00 15 9.87339919e-01 6.23202163e+00 -4.21894850e+00 | 9.87339919e-01 6.23202163e+00 -4.21894850e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TFF (Configuration in file "config-Co-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)) = 1.8537199795675243 2^p V(r_1,...,r_N) = 1.8537199795675252 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 -2.52580776e+00 -7.04640508e+00 -5.52981157e+00 | -2.52580776e+00 -7.04640508e+00 -5.52981157e+00 1 2.70956251e-01 1.10137219e+01 -9.08313097e+00 | 2.70956251e-01 1.10137219e+01 -9.08313097e+00 2 -6.32254432e-01 -6.83458682e+00 9.13521446e+00 | -6.32254432e-01 -6.83458682e+00 9.13521446e+00 3 2.88710594e+00 2.86727000e+00 5.47772808e+00 | 2.88710594e+00 2.86727000e+00 5.47772808e+00 4 -2.52580776e+00 -7.04640508e+00 -5.52981157e+00 | -2.52580776e+00 -7.04640508e+00 -5.52981157e+00 5 2.70956251e-01 1.10137219e+01 -9.08313097e+00 | 2.70956251e-01 1.10137219e+01 -9.08313097e+00 6 -6.32254432e-01 -6.83458682e+00 9.13521446e+00 | -6.32254432e-01 -6.83458682e+00 9.13521446e+00 7 2.88710594e+00 2.86727000e+00 5.47772808e+00 | 2.88710594e+00 2.86727000e+00 5.47772808e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FTT (Configuration in file "config-Co-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)) = -3.2738770437684996 2^p V(r_1,...,r_N) = -3.2738770437685067 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 -7.73568266e+00 -4.43967521e+00 -6.29292591e+00 | -7.73568266e+00 -4.43967521e+00 -6.29292591e+00 1 1.18092986e+01 7.59736667e+00 7.27224072e-01 | 1.18092986e+01 7.59736667e+00 7.27224072e-01 2 5.91575993e+00 -5.82043238e+00 2.57134884e+00 | 5.91575993e+00 -5.82043238e+00 2.57134884e+00 3 -9.98937591e+00 2.66274092e+00 2.99435299e+00 | -9.98937591e+00 2.66274092e+00 2.99435299e+00 4 -7.73568266e+00 -4.43967521e+00 -6.29292591e+00 | -7.73568266e+00 -4.43967521e+00 -6.29292591e+00 5 1.18092986e+01 7.59736667e+00 7.27224072e-01 | 1.18092986e+01 7.59736667e+00 7.27224072e-01 6 5.91575993e+00 -5.82043238e+00 2.57134884e+00 | 5.91575993e+00 -5.82043238e+00 2.57134884e+00 7 -9.98937591e+00 2.66274092e+00 2.99435299e+00 | -9.98937591e+00 2.66274092e+00 2.99435299e+00 8 -7.73568266e+00 -4.43967521e+00 -6.29292591e+00 | -7.73568266e+00 -4.43967521e+00 -6.29292591e+00 9 1.18092986e+01 7.59736667e+00 7.27224072e-01 | 1.18092986e+01 7.59736667e+00 7.27224072e-01 10 5.91575993e+00 -5.82043238e+00 2.57134884e+00 | 5.91575993e+00 -5.82043238e+00 2.57134884e+00 11 -9.98937591e+00 2.66274092e+00 2.99435299e+00 | -9.98937591e+00 2.66274092e+00 2.99435299e+00 12 -7.73568266e+00 -4.43967521e+00 -6.29292591e+00 | -7.73568266e+00 -4.43967521e+00 -6.29292591e+00 13 1.18092986e+01 7.59736667e+00 7.27224072e-01 | 1.18092986e+01 7.59736667e+00 7.27224072e-01 14 5.91575993e+00 -5.82043238e+00 2.57134884e+00 | 5.91575993e+00 -5.82043238e+00 2.57134884e+00 15 -9.98937591e+00 2.66274092e+00 2.99435299e+00 | -9.98937591e+00 2.66274092e+00 2.99435299e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FTF (Configuration in file "config-Co-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)) = 7.322521190961483 2^p V(r_1,...,r_N) = 7.3225211909614965 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.10592077e+00 5.66548935e-01 -7.22655964e+00 | -8.10592077e+00 5.66548935e-01 -7.22655964e+00 1 1.08634549e+01 -1.82168530e+00 -9.26193497e+00 | 1.08634549e+01 -1.82168530e+00 -9.26193497e+00 2 5.23896430e+00 -1.13717538e+00 5.40148587e+00 | 5.23896430e+00 -1.13717538e+00 5.40148587e+00 3 -7.99649839e+00 2.39231174e+00 1.10870087e+01 | -7.99649839e+00 2.39231174e+00 1.10870087e+01 4 -8.10592077e+00 5.66548935e-01 -7.22655964e+00 | -8.10592077e+00 5.66548935e-01 -7.22655964e+00 5 1.08634549e+01 -1.82168530e+00 -9.26193497e+00 | 1.08634549e+01 -1.82168530e+00 -9.26193497e+00 6 5.23896430e+00 -1.13717538e+00 5.40148587e+00 | 5.23896430e+00 -1.13717538e+00 5.40148587e+00 7 -7.99649839e+00 2.39231174e+00 1.10870087e+01 | -7.99649839e+00 2.39231174e+00 1.10870087e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FFT (Configuration in file "config-Co-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)) = 10.237499497989125 2^p V(r_1,...,r_N) = 10.23749949798912 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.56681339e+00 -1.05209862e+01 -4.24294849e+00 | -4.56681339e+00 -1.05209862e+01 -4.24294849e+00 1 6.46089909e+00 6.21128517e+00 2.66408719e+00 | 6.46089909e+00 6.21128517e+00 2.66408719e+00 2 5.51132938e+00 -5.66607156e+00 7.64710352e-01 | 5.51132938e+00 -5.66607156e+00 7.64710352e-01 3 -7.40541507e+00 9.97577258e+00 8.14150940e-01 | -7.40541507e+00 9.97577258e+00 8.14150940e-01 4 -4.56681339e+00 -1.05209862e+01 -4.24294849e+00 | -4.56681339e+00 -1.05209862e+01 -4.24294849e+00 5 6.46089909e+00 6.21128517e+00 2.66408719e+00 | 6.46089909e+00 6.21128517e+00 2.66408719e+00 6 5.51132938e+00 -5.66607156e+00 7.64710352e-01 | 5.51132938e+00 -5.66607156e+00 7.64710352e-01 7 -7.40541507e+00 9.97577258e+00 8.14150940e-01 | -7.40541507e+00 9.97577258e+00 8.14150940e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TTT (Configuration in file "config-Cr-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -68.64381566661814 2^p V(r_1,...,r_N) = -68.64381566661541 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 -2.57858349e+00 -1.72796126e+00 1.62181455e+00 | -2.57858349e+00 -1.72796126e+00 1.62181455e+00 1 4.02272233e+00 1.13287387e+00 -7.38336319e-01 | 4.02272233e+00 1.13287387e+00 -7.38336319e-01 2 2.36408176e+00 -2.02052510e+00 -3.99900059e-01 | 2.36408176e+00 -2.02052510e+00 -3.99900059e-01 3 -3.80822060e+00 2.61561248e+00 -4.83578174e-01 | -3.80822060e+00 2.61561248e+00 -4.83578174e-01 4 -2.57858349e+00 -1.72796126e+00 1.62181455e+00 | -2.57858349e+00 -1.72796126e+00 1.62181455e+00 5 4.02272233e+00 1.13287387e+00 -7.38336319e-01 | 4.02272233e+00 1.13287387e+00 -7.38336319e-01 6 2.36408176e+00 -2.02052510e+00 -3.99900059e-01 | 2.36408176e+00 -2.02052510e+00 -3.99900059e-01 7 -3.80822060e+00 2.61561248e+00 -4.83578174e-01 | -3.80822060e+00 2.61561248e+00 -4.83578174e-01 8 -2.57858349e+00 -1.72796126e+00 1.62181455e+00 | -2.57858349e+00 -1.72796126e+00 1.62181455e+00 9 4.02272233e+00 1.13287387e+00 -7.38336319e-01 | 4.02272233e+00 1.13287387e+00 -7.38336319e-01 10 2.36408176e+00 -2.02052510e+00 -3.99900059e-01 | 2.36408176e+00 -2.02052510e+00 -3.99900059e-01 11 -3.80822060e+00 2.61561248e+00 -4.83578174e-01 | -3.80822060e+00 2.61561248e+00 -4.83578174e-01 12 -2.57858349e+00 -1.72796126e+00 1.62181455e+00 | -2.57858349e+00 -1.72796126e+00 1.62181455e+00 13 4.02272233e+00 1.13287387e+00 -7.38336319e-01 | 4.02272233e+00 1.13287387e+00 -7.38336319e-01 14 2.36408176e+00 -2.02052510e+00 -3.99900059e-01 | 2.36408176e+00 -2.02052510e+00 -3.99900059e-01 15 -3.80822060e+00 2.61561248e+00 -4.83578174e-01 | -3.80822060e+00 2.61561248e+00 -4.83578174e-01 16 -2.57858349e+00 -1.72796126e+00 1.62181455e+00 | -2.57858349e+00 -1.72796126e+00 1.62181455e+00 17 4.02272233e+00 1.13287387e+00 -7.38336319e-01 | 4.02272233e+00 1.13287387e+00 -7.38336319e-01 18 2.36408176e+00 -2.02052510e+00 -3.99900059e-01 | 2.36408176e+00 -2.02052510e+00 -3.99900059e-01 19 -3.80822060e+00 2.61561248e+00 -4.83578174e-01 | -3.80822060e+00 2.61561248e+00 -4.83578174e-01 20 -2.57858349e+00 -1.72796126e+00 1.62181455e+00 | -2.57858349e+00 -1.72796126e+00 1.62181455e+00 21 4.02272233e+00 1.13287387e+00 -7.38336319e-01 | 4.02272233e+00 1.13287387e+00 -7.38336319e-01 22 2.36408176e+00 -2.02052510e+00 -3.99900059e-01 | 2.36408176e+00 -2.02052510e+00 -3.99900059e-01 23 -3.80822060e+00 2.61561248e+00 -4.83578174e-01 | -3.80822060e+00 2.61561248e+00 -4.83578174e-01 24 -2.57858349e+00 -1.72796126e+00 1.62181455e+00 | -2.57858349e+00 -1.72796126e+00 1.62181455e+00 25 4.02272233e+00 1.13287387e+00 -7.38336319e-01 | 4.02272233e+00 1.13287387e+00 -7.38336319e-01 26 2.36408176e+00 -2.02052510e+00 -3.99900059e-01 | 2.36408176e+00 -2.02052510e+00 -3.99900059e-01 27 -3.80822060e+00 2.61561248e+00 -4.83578174e-01 | -3.80822060e+00 2.61561248e+00 -4.83578174e-01 28 -2.57858349e+00 -1.72796126e+00 1.62181455e+00 | -2.57858349e+00 -1.72796126e+00 1.62181455e+00 29 4.02272233e+00 1.13287387e+00 -7.38336319e-01 | 4.02272233e+00 1.13287387e+00 -7.38336319e-01 30 2.36408176e+00 -2.02052510e+00 -3.99900059e-01 | 2.36408176e+00 -2.02052510e+00 -3.99900059e-01 31 -3.80822060e+00 2.61561248e+00 -4.83578174e-01 | -3.80822060e+00 2.61561248e+00 -4.83578174e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TTF (Configuration in file "config-Cr-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2.16134233506707 2^p V(r_1,...,r_N) = 2.1613423350671086 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 5.22060659e+00 -6.37574799e+00 -8.30991606e+00 | 5.22060659e+00 -6.37574799e+00 -8.30991606e+00 1 -7.26778874e+00 1.46179312e+01 -1.31915354e+01 | -7.26778874e+00 1.46179312e+01 -1.31915354e+01 2 -7.43121115e-01 -1.03435151e+01 1.71267341e+01 | -7.43121115e-01 -1.03435151e+01 1.71267341e+01 3 2.79030327e+00 2.10133184e+00 4.37471734e+00 | 2.79030327e+00 2.10133184e+00 4.37471734e+00 4 5.22060659e+00 -6.37574799e+00 -8.30991606e+00 | 5.22060659e+00 -6.37574799e+00 -8.30991606e+00 5 -7.26778874e+00 1.46179312e+01 -1.31915354e+01 | -7.26778874e+00 1.46179312e+01 -1.31915354e+01 6 -7.43121115e-01 -1.03435151e+01 1.71267341e+01 | -7.43121115e-01 -1.03435151e+01 1.71267341e+01 7 2.79030327e+00 2.10133184e+00 4.37471734e+00 | 2.79030327e+00 2.10133184e+00 4.37471734e+00 8 5.22060659e+00 -6.37574799e+00 -8.30991606e+00 | 5.22060659e+00 -6.37574799e+00 -8.30991606e+00 9 -7.26778874e+00 1.46179312e+01 -1.31915354e+01 | -7.26778874e+00 1.46179312e+01 -1.31915354e+01 10 -7.43121115e-01 -1.03435151e+01 1.71267341e+01 | -7.43121115e-01 -1.03435151e+01 1.71267341e+01 11 2.79030327e+00 2.10133184e+00 4.37471734e+00 | 2.79030327e+00 2.10133184e+00 4.37471734e+00 12 5.22060659e+00 -6.37574799e+00 -8.30991606e+00 | 5.22060659e+00 -6.37574799e+00 -8.30991606e+00 13 -7.26778874e+00 1.46179312e+01 -1.31915354e+01 | -7.26778874e+00 1.46179312e+01 -1.31915354e+01 14 -7.43121115e-01 -1.03435151e+01 1.71267341e+01 | -7.43121115e-01 -1.03435151e+01 1.71267341e+01 15 2.79030327e+00 2.10133184e+00 4.37471734e+00 | 2.79030327e+00 2.10133184e+00 4.37471734e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TFT (Configuration in file "config-Cr-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -9.544921016353486 2^p V(r_1,...,r_N) = -9.544921016353557 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 2.02552313e+00 -6.60865505e+00 8.36995092e-01 | 2.02552313e+00 -6.60865505e+00 8.36995092e-01 1 -1.09429746e+00 4.13437287e+00 -1.52474088e+00 | -1.09429746e+00 4.13437287e+00 -1.52474088e+00 2 1.64805269e-01 -7.90703804e+00 -1.37255358e+00 | 1.64805269e-01 -7.90703804e+00 -1.37255358e+00 3 -1.09603093e+00 1.03813202e+01 2.06029937e+00 | -1.09603093e+00 1.03813202e+01 2.06029937e+00 4 2.02552313e+00 -6.60865505e+00 8.36995092e-01 | 2.02552313e+00 -6.60865505e+00 8.36995092e-01 5 -1.09429746e+00 4.13437287e+00 -1.52474088e+00 | -1.09429746e+00 4.13437287e+00 -1.52474088e+00 6 1.64805269e-01 -7.90703804e+00 -1.37255358e+00 | 1.64805269e-01 -7.90703804e+00 -1.37255358e+00 7 -1.09603093e+00 1.03813202e+01 2.06029937e+00 | -1.09603093e+00 1.03813202e+01 2.06029937e+00 8 2.02552313e+00 -6.60865505e+00 8.36995092e-01 | 2.02552313e+00 -6.60865505e+00 8.36995092e-01 9 -1.09429746e+00 4.13437287e+00 -1.52474088e+00 | -1.09429746e+00 4.13437287e+00 -1.52474088e+00 10 1.64805269e-01 -7.90703804e+00 -1.37255358e+00 | 1.64805269e-01 -7.90703804e+00 -1.37255358e+00 11 -1.09603093e+00 1.03813202e+01 2.06029937e+00 | -1.09603093e+00 1.03813202e+01 2.06029937e+00 12 2.02552313e+00 -6.60865505e+00 8.36995092e-01 | 2.02552313e+00 -6.60865505e+00 8.36995092e-01 13 -1.09429746e+00 4.13437287e+00 -1.52474088e+00 | -1.09429746e+00 4.13437287e+00 -1.52474088e+00 14 1.64805269e-01 -7.90703804e+00 -1.37255358e+00 | 1.64805269e-01 -7.90703804e+00 -1.37255358e+00 15 -1.09603093e+00 1.03813202e+01 2.06029937e+00 | -1.09603093e+00 1.03813202e+01 2.06029937e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TFF (Configuration in file "config-Cr-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -7.892002568837064 2^p V(r_1,...,r_N) = -7.892002568837056 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 -1.41393155e+00 -4.29876455e+00 -3.74653064e+00 | -1.41393155e+00 -4.29876455e+00 -3.74653064e+00 1 1.18809329e+00 5.52571438e+00 -5.70915197e+00 | 1.18809329e+00 5.52571438e+00 -5.70915197e+00 2 2.79447702e+00 -5.22249656e+00 4.41709557e+00 | 2.79447702e+00 -5.22249656e+00 4.41709557e+00 3 -2.56863876e+00 3.99554673e+00 5.03858705e+00 | -2.56863876e+00 3.99554673e+00 5.03858705e+00 4 -1.41393155e+00 -4.29876455e+00 -3.74653064e+00 | -1.41393155e+00 -4.29876455e+00 -3.74653064e+00 5 1.18809329e+00 5.52571438e+00 -5.70915197e+00 | 1.18809329e+00 5.52571438e+00 -5.70915197e+00 6 2.79447702e+00 -5.22249656e+00 4.41709557e+00 | 2.79447702e+00 -5.22249656e+00 4.41709557e+00 7 -2.56863876e+00 3.99554673e+00 5.03858705e+00 | -2.56863876e+00 3.99554673e+00 5.03858705e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FTT (Configuration in file "config-Cr-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -21.670450305469586 2^p V(r_1,...,r_N) = -21.670450305469785 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 -7.90287535e+00 1.97218234e+00 -3.54801459e+00 | -7.90287535e+00 1.97218234e+00 -3.54801459e+00 1 7.70089190e+00 -2.64779791e+00 5.10790507e-01 | 7.70089190e+00 -2.64779791e+00 5.10790507e-01 2 7.13610403e+00 1.51411509e+00 3.51302879e-02 | 7.13610403e+00 1.51411509e+00 3.51302879e-02 3 -6.93412059e+00 -8.38499514e-01 3.00209379e+00 | -6.93412059e+00 -8.38499514e-01 3.00209379e+00 4 -7.90287535e+00 1.97218234e+00 -3.54801459e+00 | -7.90287535e+00 1.97218234e+00 -3.54801459e+00 5 7.70089190e+00 -2.64779791e+00 5.10790507e-01 | 7.70089190e+00 -2.64779791e+00 5.10790507e-01 6 7.13610403e+00 1.51411509e+00 3.51302879e-02 | 7.13610403e+00 1.51411509e+00 3.51302879e-02 7 -6.93412059e+00 -8.38499514e-01 3.00209379e+00 | -6.93412059e+00 -8.38499514e-01 3.00209379e+00 8 -7.90287535e+00 1.97218234e+00 -3.54801459e+00 | -7.90287535e+00 1.97218234e+00 -3.54801459e+00 9 7.70089190e+00 -2.64779791e+00 5.10790507e-01 | 7.70089190e+00 -2.64779791e+00 5.10790507e-01 10 7.13610403e+00 1.51411509e+00 3.51302879e-02 | 7.13610403e+00 1.51411509e+00 3.51302879e-02 11 -6.93412059e+00 -8.38499514e-01 3.00209379e+00 | -6.93412059e+00 -8.38499514e-01 3.00209379e+00 12 -7.90287535e+00 1.97218234e+00 -3.54801459e+00 | -7.90287535e+00 1.97218234e+00 -3.54801459e+00 13 7.70089190e+00 -2.64779791e+00 5.10790507e-01 | 7.70089190e+00 -2.64779791e+00 5.10790507e-01 14 7.13610403e+00 1.51411509e+00 3.51302879e-02 | 7.13610403e+00 1.51411509e+00 3.51302879e-02 15 -6.93412059e+00 -8.38499514e-01 3.00209379e+00 | -6.93412059e+00 -8.38499514e-01 3.00209379e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FTF (Configuration in file "config-Cr-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.9966838670352948 2^p V(r_1,...,r_N) = -0.9966838670352899 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 -6.31730485e+00 -2.03108312e+00 -4.63298185e+00 | -6.31730485e+00 -2.03108312e+00 -4.63298185e+00 1 6.43562835e+00 -1.26973030e+00 -4.11775199e+00 | 6.43562835e+00 -1.26973030e+00 -4.11775199e+00 2 6.54064885e+00 1.06673047e+00 4.83204978e+00 | 6.54064885e+00 1.06673047e+00 4.83204978e+00 3 -6.65897235e+00 2.23408295e+00 3.91868405e+00 | -6.65897235e+00 2.23408295e+00 3.91868405e+00 4 -6.31730485e+00 -2.03108312e+00 -4.63298185e+00 | -6.31730485e+00 -2.03108312e+00 -4.63298185e+00 5 6.43562835e+00 -1.26973030e+00 -4.11775199e+00 | 6.43562835e+00 -1.26973030e+00 -4.11775199e+00 6 6.54064885e+00 1.06673047e+00 4.83204978e+00 | 6.54064885e+00 1.06673047e+00 4.83204978e+00 7 -6.65897235e+00 2.23408295e+00 3.91868405e+00 | -6.65897235e+00 2.23408295e+00 3.91868405e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FFT (Configuration in file "config-Cr-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -8.97646544880541 2^p V(r_1,...,r_N) = -8.97646544880541 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 -5.01640388e+00 -6.07147318e+00 1.59204187e+00 | -5.01640388e+00 -6.07147318e+00 1.59204187e+00 1 3.55686083e+00 4.81128284e+00 4.36960017e+00 | 3.55686083e+00 4.81128284e+00 4.36960017e+00 2 4.61692901e+00 -4.03524660e+00 -3.55422388e+00 | 4.61692901e+00 -4.03524660e+00 -3.55422388e+00 3 -3.15738596e+00 5.29543693e+00 -2.40741816e+00 | -3.15738596e+00 5.29543693e+00 -2.40741816e+00 4 -5.01640388e+00 -6.07147318e+00 1.59204187e+00 | -5.01640388e+00 -6.07147318e+00 1.59204187e+00 5 3.55686083e+00 4.81128284e+00 4.36960017e+00 | 3.55686083e+00 4.81128284e+00 4.36960017e+00 6 4.61692901e+00 -4.03524660e+00 -3.55422388e+00 | 4.61692901e+00 -4.03524660e+00 -3.55422388e+00 7 -3.15738596e+00 5.29543693e+00 -2.40741816e+00 | -3.15738596e+00 5.29543693e+00 -2.40741816e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTT (Configuration in file "config-Cu-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -18.2298315364492 2^p V(r_1,...,r_N) = -18.2298315364498 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 -3.59197119e+00 5.00817771e-01 -2.04531677e+00 | -3.59197119e+00 5.00817771e-01 -2.04531677e+00 1 5.22645671e+00 7.85119563e-01 -1.02713527e+00 | 5.22645671e+00 7.85119563e-01 -1.02713527e+00 2 3.72530734e+00 -1.96442594e+00 4.22710616e-01 | 3.72530734e+00 -1.96442594e+00 4.22710616e-01 3 -5.35979286e+00 6.78488609e-01 2.64974143e+00 | -5.35979286e+00 6.78488609e-01 2.64974143e+00 4 -3.59197119e+00 5.00817771e-01 -2.04531677e+00 | -3.59197119e+00 5.00817771e-01 -2.04531677e+00 5 5.22645671e+00 7.85119563e-01 -1.02713527e+00 | 5.22645671e+00 7.85119563e-01 -1.02713527e+00 6 3.72530734e+00 -1.96442594e+00 4.22710616e-01 | 3.72530734e+00 -1.96442594e+00 4.22710616e-01 7 -5.35979286e+00 6.78488609e-01 2.64974143e+00 | -5.35979286e+00 6.78488609e-01 2.64974143e+00 8 -3.59197119e+00 5.00817771e-01 -2.04531677e+00 | -3.59197119e+00 5.00817771e-01 -2.04531677e+00 9 5.22645671e+00 7.85119563e-01 -1.02713527e+00 | 5.22645671e+00 7.85119563e-01 -1.02713527e+00 10 3.72530734e+00 -1.96442594e+00 4.22710616e-01 | 3.72530734e+00 -1.96442594e+00 4.22710616e-01 11 -5.35979286e+00 6.78488609e-01 2.64974143e+00 | -5.35979286e+00 6.78488609e-01 2.64974143e+00 12 -3.59197119e+00 5.00817771e-01 -2.04531677e+00 | -3.59197119e+00 5.00817771e-01 -2.04531677e+00 13 5.22645671e+00 7.85119563e-01 -1.02713527e+00 | 5.22645671e+00 7.85119563e-01 -1.02713527e+00 14 3.72530734e+00 -1.96442594e+00 4.22710616e-01 | 3.72530734e+00 -1.96442594e+00 4.22710616e-01 15 -5.35979286e+00 6.78488609e-01 2.64974143e+00 | -5.35979286e+00 6.78488609e-01 2.64974143e+00 16 -3.59197119e+00 5.00817771e-01 -2.04531677e+00 | -3.59197119e+00 5.00817771e-01 -2.04531677e+00 17 5.22645671e+00 7.85119563e-01 -1.02713527e+00 | 5.22645671e+00 7.85119563e-01 -1.02713527e+00 18 3.72530734e+00 -1.96442594e+00 4.22710616e-01 | 3.72530734e+00 -1.96442594e+00 4.22710616e-01 19 -5.35979286e+00 6.78488609e-01 2.64974143e+00 | -5.35979286e+00 6.78488609e-01 2.64974143e+00 20 -3.59197119e+00 5.00817771e-01 -2.04531677e+00 | -3.59197119e+00 5.00817771e-01 -2.04531677e+00 21 5.22645671e+00 7.85119563e-01 -1.02713527e+00 | 5.22645671e+00 7.85119563e-01 -1.02713527e+00 22 3.72530734e+00 -1.96442594e+00 4.22710616e-01 | 3.72530734e+00 -1.96442594e+00 4.22710616e-01 23 -5.35979286e+00 6.78488609e-01 2.64974143e+00 | -5.35979286e+00 6.78488609e-01 2.64974143e+00 24 -3.59197119e+00 5.00817771e-01 -2.04531677e+00 | -3.59197119e+00 5.00817771e-01 -2.04531677e+00 25 5.22645671e+00 7.85119563e-01 -1.02713527e+00 | 5.22645671e+00 7.85119563e-01 -1.02713527e+00 26 3.72530734e+00 -1.96442594e+00 4.22710616e-01 | 3.72530734e+00 -1.96442594e+00 4.22710616e-01 27 -5.35979286e+00 6.78488609e-01 2.64974143e+00 | -5.35979286e+00 6.78488609e-01 2.64974143e+00 28 -3.59197119e+00 5.00817771e-01 -2.04531677e+00 | -3.59197119e+00 5.00817771e-01 -2.04531677e+00 29 5.22645671e+00 7.85119563e-01 -1.02713527e+00 | 5.22645671e+00 7.85119563e-01 -1.02713527e+00 30 3.72530734e+00 -1.96442594e+00 4.22710616e-01 | 3.72530734e+00 -1.96442594e+00 4.22710616e-01 31 -5.35979286e+00 6.78488609e-01 2.64974143e+00 | -5.35979286e+00 6.78488609e-01 2.64974143e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTF (Configuration in file "config-Cu-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -9.609780153933524 2^p V(r_1,...,r_N) = -9.60978015393354 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 -2.95340911e+00 1.46067014e+00 -6.85733604e+00 | -2.95340911e+00 1.46067014e+00 -6.85733604e+00 1 2.25886162e+00 -6.87922754e-01 -6.31192427e+00 | 2.25886162e+00 -6.87922754e-01 -6.31192427e+00 2 4.71503577e+00 1.38209677e+00 7.40223500e+00 | 4.71503577e+00 1.38209677e+00 7.40223500e+00 3 -4.02048828e+00 -2.15484415e+00 5.76702531e+00 | -4.02048828e+00 -2.15484415e+00 5.76702531e+00 4 -2.95340911e+00 1.46067014e+00 -6.85733604e+00 | -2.95340911e+00 1.46067014e+00 -6.85733604e+00 5 2.25886162e+00 -6.87922754e-01 -6.31192427e+00 | 2.25886162e+00 -6.87922754e-01 -6.31192427e+00 6 4.71503577e+00 1.38209677e+00 7.40223500e+00 | 4.71503577e+00 1.38209677e+00 7.40223500e+00 7 -4.02048828e+00 -2.15484415e+00 5.76702531e+00 | -4.02048828e+00 -2.15484415e+00 5.76702531e+00 8 -2.95340911e+00 1.46067014e+00 -6.85733604e+00 | -2.95340911e+00 1.46067014e+00 -6.85733604e+00 9 2.25886162e+00 -6.87922754e-01 -6.31192427e+00 | 2.25886162e+00 -6.87922754e-01 -6.31192427e+00 10 4.71503577e+00 1.38209677e+00 7.40223500e+00 | 4.71503577e+00 1.38209677e+00 7.40223500e+00 11 -4.02048828e+00 -2.15484415e+00 5.76702531e+00 | -4.02048828e+00 -2.15484415e+00 5.76702531e+00 12 -2.95340911e+00 1.46067014e+00 -6.85733604e+00 | -2.95340911e+00 1.46067014e+00 -6.85733604e+00 13 2.25886162e+00 -6.87922754e-01 -6.31192427e+00 | 2.25886162e+00 -6.87922754e-01 -6.31192427e+00 14 4.71503577e+00 1.38209677e+00 7.40223500e+00 | 4.71503577e+00 1.38209677e+00 7.40223500e+00 15 -4.02048828e+00 -2.15484415e+00 5.76702531e+00 | -4.02048828e+00 -2.15484415e+00 5.76702531e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFT (Configuration in file "config-Cu-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -10.923654513936048 2^p V(r_1,...,r_N) = -10.92365451393605 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.18140759e-01 -8.73833314e+00 -2.78079429e+00 | 4.18140759e-01 -8.73833314e+00 -2.78079429e+00 1 1.73235028e-01 8.36450554e+00 -2.14795705e+00 | 1.73235028e-01 8.36450554e+00 -2.14795705e+00 2 -8.61484551e-01 -8.32734682e+00 2.19182426e+00 | -8.61484551e-01 -8.32734682e+00 2.19182426e+00 3 2.70108764e-01 8.70117442e+00 2.73692708e+00 | 2.70108764e-01 8.70117442e+00 2.73692708e+00 4 4.18140759e-01 -8.73833314e+00 -2.78079429e+00 | 4.18140759e-01 -8.73833314e+00 -2.78079429e+00 5 1.73235028e-01 8.36450554e+00 -2.14795705e+00 | 1.73235028e-01 8.36450554e+00 -2.14795705e+00 6 -8.61484551e-01 -8.32734682e+00 2.19182426e+00 | -8.61484551e-01 -8.32734682e+00 2.19182426e+00 7 2.70108764e-01 8.70117442e+00 2.73692708e+00 | 2.70108764e-01 8.70117442e+00 2.73692708e+00 8 4.18140759e-01 -8.73833314e+00 -2.78079429e+00 | 4.18140759e-01 -8.73833314e+00 -2.78079429e+00 9 1.73235028e-01 8.36450554e+00 -2.14795705e+00 | 1.73235028e-01 8.36450554e+00 -2.14795705e+00 10 -8.61484551e-01 -8.32734682e+00 2.19182426e+00 | -8.61484551e-01 -8.32734682e+00 2.19182426e+00 11 2.70108764e-01 8.70117442e+00 2.73692708e+00 | 2.70108764e-01 8.70117442e+00 2.73692708e+00 12 4.18140759e-01 -8.73833314e+00 -2.78079429e+00 | 4.18140759e-01 -8.73833314e+00 -2.78079429e+00 13 1.73235028e-01 8.36450554e+00 -2.14795705e+00 | 1.73235028e-01 8.36450554e+00 -2.14795705e+00 14 -8.61484551e-01 -8.32734682e+00 2.19182426e+00 | -8.61484551e-01 -8.32734682e+00 2.19182426e+00 15 2.70108764e-01 8.70117442e+00 2.73692708e+00 | 2.70108764e-01 8.70117442e+00 2.73692708e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFF (Configuration in file "config-Cu-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3.014363637475377 2^p V(r_1,...,r_N) = 3.014363637475385 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 -1.84902137e+00 -4.96814792e+00 -4.74598355e+00 | -1.84902137e+00 -4.96814792e+00 -4.74598355e+00 1 1.42428535e+00 7.12139178e+00 -5.58241198e+00 | 1.42428535e+00 7.12139178e+00 -5.58241198e+00 2 -7.58359087e-01 -6.00235717e+00 6.58694687e+00 | -7.58359087e-01 -6.00235717e+00 6.58694687e+00 3 1.18309510e+00 3.84911332e+00 3.74144866e+00 | 1.18309510e+00 3.84911332e+00 3.74144866e+00 4 -1.84902137e+00 -4.96814792e+00 -4.74598355e+00 | -1.84902137e+00 -4.96814792e+00 -4.74598355e+00 5 1.42428535e+00 7.12139178e+00 -5.58241198e+00 | 1.42428535e+00 7.12139178e+00 -5.58241198e+00 6 -7.58359087e-01 -6.00235717e+00 6.58694687e+00 | -7.58359087e-01 -6.00235717e+00 6.58694687e+00 7 1.18309510e+00 3.84911332e+00 3.74144866e+00 | 1.18309510e+00 3.84911332e+00 3.74144866e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTT (Configuration in file "config-Cu-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -7.7154001125104115 2^p V(r_1,...,r_N) = -7.715400112510382 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 -6.19661606e+00 1.86833347e+00 3.11908261e-01 | -6.19661606e+00 1.86833347e+00 3.11908261e-01 1 3.98596415e+00 -1.92472471e+00 1.04884651e+00 | 3.98596415e+00 -1.92472471e+00 1.04884651e+00 2 8.10457376e+00 1.16815178e+00 -1.15630759e+00 | 8.10457376e+00 1.16815178e+00 -1.15630759e+00 3 -5.89392185e+00 -1.11176055e+00 -2.04447181e-01 | -5.89392185e+00 -1.11176055e+00 -2.04447181e-01 4 -6.19661606e+00 1.86833347e+00 3.11908261e-01 | -6.19661606e+00 1.86833347e+00 3.11908261e-01 5 3.98596415e+00 -1.92472471e+00 1.04884651e+00 | 3.98596415e+00 -1.92472471e+00 1.04884651e+00 6 8.10457376e+00 1.16815178e+00 -1.15630759e+00 | 8.10457376e+00 1.16815178e+00 -1.15630759e+00 7 -5.89392185e+00 -1.11176055e+00 -2.04447181e-01 | -5.89392185e+00 -1.11176055e+00 -2.04447181e-01 8 -6.19661606e+00 1.86833347e+00 3.11908261e-01 | -6.19661606e+00 1.86833347e+00 3.11908261e-01 9 3.98596415e+00 -1.92472471e+00 1.04884651e+00 | 3.98596415e+00 -1.92472471e+00 1.04884651e+00 10 8.10457376e+00 1.16815178e+00 -1.15630759e+00 | 8.10457376e+00 1.16815178e+00 -1.15630759e+00 11 -5.89392185e+00 -1.11176055e+00 -2.04447181e-01 | -5.89392185e+00 -1.11176055e+00 -2.04447181e-01 12 -6.19661606e+00 1.86833347e+00 3.11908261e-01 | -6.19661606e+00 1.86833347e+00 3.11908261e-01 13 3.98596415e+00 -1.92472471e+00 1.04884651e+00 | 3.98596415e+00 -1.92472471e+00 1.04884651e+00 14 8.10457376e+00 1.16815178e+00 -1.15630759e+00 | 8.10457376e+00 1.16815178e+00 -1.15630759e+00 15 -5.89392185e+00 -1.11176055e+00 -2.04447181e-01 | -5.89392185e+00 -1.11176055e+00 -2.04447181e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTF (Configuration in file "config-Cu-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5.917794181817852 2^p V(r_1,...,r_N) = 5.917794181817858 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 -6.68022116e+00 -4.39020113e-01 -6.30566991e+00 | -6.68022116e+00 -4.39020113e-01 -6.30566991e+00 1 8.37910481e+00 -2.90485620e-01 -6.19902804e+00 | 8.37910481e+00 -2.90485620e-01 -6.19902804e+00 2 3.16808408e+00 -2.03318536e+00 5.64145185e+00 | 3.16808408e+00 -2.03318536e+00 5.64145185e+00 3 -4.86696773e+00 2.76269109e+00 6.86324610e+00 | -4.86696773e+00 2.76269109e+00 6.86324610e+00 4 -6.68022116e+00 -4.39020113e-01 -6.30566991e+00 | -6.68022116e+00 -4.39020113e-01 -6.30566991e+00 5 8.37910481e+00 -2.90485620e-01 -6.19902804e+00 | 8.37910481e+00 -2.90485620e-01 -6.19902804e+00 6 3.16808408e+00 -2.03318536e+00 5.64145185e+00 | 3.16808408e+00 -2.03318536e+00 5.64145185e+00 7 -4.86696773e+00 2.76269109e+00 6.86324610e+00 | -4.86696773e+00 2.76269109e+00 6.86324610e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FFT (Configuration in file "config-Cu-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.7589476464237799 2^p V(r_1,...,r_N) = -1.7589476464237712 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 -7.80755351e+00 -6.82334812e+00 -9.51912832e-01 | -7.80755351e+00 -6.82334812e+00 -9.51912832e-01 1 8.15587935e+00 5.05881817e+00 8.48899494e-01 | 8.15587935e+00 5.05881817e+00 8.48899494e-01 2 6.42585864e+00 -5.72248836e+00 -2.10018916e+00 | 6.42585864e+00 -5.72248836e+00 -2.10018916e+00 3 -6.77418448e+00 7.48701831e+00 2.20320250e+00 | -6.77418448e+00 7.48701831e+00 2.20320250e+00 4 -7.80755351e+00 -6.82334812e+00 -9.51912832e-01 | -7.80755351e+00 -6.82334812e+00 -9.51912832e-01 5 8.15587935e+00 5.05881817e+00 8.48899494e-01 | 8.15587935e+00 5.05881817e+00 8.48899494e-01 6 6.42585864e+00 -5.72248836e+00 -2.10018916e+00 | 6.42585864e+00 -5.72248836e+00 -2.10018916e+00 7 -6.77418448e+00 7.48701831e+00 2.20320250e+00 | -6.77418448e+00 7.48701831e+00 2.20320250e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -135.23885569524128 2^p V(r_1,...,r_N) = -135.23885569524296 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 -2.09675296e+00 1.31902912e+00 8.43498276e+00 | -2.09675296e+00 1.31902912e+00 8.43498276e+00 1 -3.80469449e+00 2.37371494e+00 3.05655633e+00 | -3.80469449e+00 2.37371494e+00 3.05655633e+00 2 1.24287740e+00 -6.14383481e-01 -7.84195233e-01 | 1.24287740e+00 -6.14383481e-01 -7.84195233e-01 3 4.65857005e+00 -3.07836058e+00 -1.07073439e+01 | 4.65857005e+00 -3.07836058e+00 -1.07073439e+01 4 -2.09675296e+00 1.31902912e+00 8.43498276e+00 | -2.09675296e+00 1.31902912e+00 8.43498276e+00 5 -3.80469449e+00 2.37371494e+00 3.05655633e+00 | -3.80469449e+00 2.37371494e+00 3.05655633e+00 6 1.24287740e+00 -6.14383481e-01 -7.84195233e-01 | 1.24287740e+00 -6.14383481e-01 -7.84195233e-01 7 4.65857005e+00 -3.07836058e+00 -1.07073439e+01 | 4.65857005e+00 -3.07836058e+00 -1.07073439e+01 8 -2.09675296e+00 1.31902912e+00 8.43498276e+00 | -2.09675296e+00 1.31902912e+00 8.43498276e+00 9 -3.80469449e+00 2.37371494e+00 3.05655633e+00 | -3.80469449e+00 2.37371494e+00 3.05655633e+00 10 1.24287740e+00 -6.14383481e-01 -7.84195233e-01 | 1.24287740e+00 -6.14383481e-01 -7.84195233e-01 11 4.65857005e+00 -3.07836058e+00 -1.07073439e+01 | 4.65857005e+00 -3.07836058e+00 -1.07073439e+01 12 -2.09675296e+00 1.31902912e+00 8.43498276e+00 | -2.09675296e+00 1.31902912e+00 8.43498276e+00 13 -3.80469449e+00 2.37371494e+00 3.05655633e+00 | -3.80469449e+00 2.37371494e+00 3.05655633e+00 14 1.24287740e+00 -6.14383481e-01 -7.84195233e-01 | 1.24287740e+00 -6.14383481e-01 -7.84195233e-01 15 4.65857005e+00 -3.07836058e+00 -1.07073439e+01 | 4.65857005e+00 -3.07836058e+00 -1.07073439e+01 16 -2.09675296e+00 1.31902912e+00 8.43498276e+00 | -2.09675296e+00 1.31902912e+00 8.43498276e+00 17 -3.80469449e+00 2.37371494e+00 3.05655633e+00 | -3.80469449e+00 2.37371494e+00 3.05655633e+00 18 1.24287740e+00 -6.14383481e-01 -7.84195233e-01 | 1.24287740e+00 -6.14383481e-01 -7.84195233e-01 19 4.65857005e+00 -3.07836058e+00 -1.07073439e+01 | 4.65857005e+00 -3.07836058e+00 -1.07073439e+01 20 -2.09675296e+00 1.31902912e+00 8.43498276e+00 | -2.09675296e+00 1.31902912e+00 8.43498276e+00 21 -3.80469449e+00 2.37371494e+00 3.05655633e+00 | -3.80469449e+00 2.37371494e+00 3.05655633e+00 22 1.24287740e+00 -6.14383481e-01 -7.84195233e-01 | 1.24287740e+00 -6.14383481e-01 -7.84195233e-01 23 4.65857005e+00 -3.07836058e+00 -1.07073439e+01 | 4.65857005e+00 -3.07836058e+00 -1.07073439e+01 24 -2.09675296e+00 1.31902912e+00 8.43498276e+00 | -2.09675296e+00 1.31902912e+00 8.43498276e+00 25 -3.80469449e+00 2.37371494e+00 3.05655633e+00 | -3.80469449e+00 2.37371494e+00 3.05655633e+00 26 1.24287740e+00 -6.14383481e-01 -7.84195233e-01 | 1.24287740e+00 -6.14383481e-01 -7.84195233e-01 27 4.65857005e+00 -3.07836058e+00 -1.07073439e+01 | 4.65857005e+00 -3.07836058e+00 -1.07073439e+01 28 -2.09675296e+00 1.31902912e+00 8.43498276e+00 | -2.09675296e+00 1.31902912e+00 8.43498276e+00 29 -3.80469449e+00 2.37371494e+00 3.05655633e+00 | -3.80469449e+00 2.37371494e+00 3.05655633e+00 30 1.24287740e+00 -6.14383481e-01 -7.84195233e-01 | 1.24287740e+00 -6.14383481e-01 -7.84195233e-01 31 4.65857005e+00 -3.07836058e+00 -1.07073439e+01 | 4.65857005e+00 -3.07836058e+00 -1.07073439e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 3.625558560260368 2^p V(r_1,...,r_N) = 3.6255585602603904 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 1.18401962e+00 -2.16196773e+00 -1.52907416e+01 | 1.18401962e+00 -2.16196773e+00 -1.52907416e+01 1 2.32644286e-01 2.53730341e+00 -1.18216831e+01 | 2.32644286e-01 2.53730341e+00 -1.18216831e+01 2 -3.54765737e+00 -3.30291878e+00 1.60904379e+01 | -3.54765737e+00 -3.30291878e+00 1.60904379e+01 3 2.13099346e+00 2.92758310e+00 1.10219867e+01 | 2.13099346e+00 2.92758310e+00 1.10219867e+01 4 1.18401962e+00 -2.16196773e+00 -1.52907416e+01 | 1.18401962e+00 -2.16196773e+00 -1.52907416e+01 5 2.32644286e-01 2.53730341e+00 -1.18216831e+01 | 2.32644286e-01 2.53730341e+00 -1.18216831e+01 6 -3.54765737e+00 -3.30291878e+00 1.60904379e+01 | -3.54765737e+00 -3.30291878e+00 1.60904379e+01 7 2.13099346e+00 2.92758310e+00 1.10219867e+01 | 2.13099346e+00 2.92758310e+00 1.10219867e+01 8 1.18401962e+00 -2.16196773e+00 -1.52907416e+01 | 1.18401962e+00 -2.16196773e+00 -1.52907416e+01 9 2.32644286e-01 2.53730341e+00 -1.18216831e+01 | 2.32644286e-01 2.53730341e+00 -1.18216831e+01 10 -3.54765737e+00 -3.30291878e+00 1.60904379e+01 | -3.54765737e+00 -3.30291878e+00 1.60904379e+01 11 2.13099346e+00 2.92758310e+00 1.10219867e+01 | 2.13099346e+00 2.92758310e+00 1.10219867e+01 12 1.18401962e+00 -2.16196773e+00 -1.52907416e+01 | 1.18401962e+00 -2.16196773e+00 -1.52907416e+01 13 2.32644286e-01 2.53730341e+00 -1.18216831e+01 | 2.32644286e-01 2.53730341e+00 -1.18216831e+01 14 -3.54765737e+00 -3.30291878e+00 1.60904379e+01 | -3.54765737e+00 -3.30291878e+00 1.60904379e+01 15 2.13099346e+00 2.92758310e+00 1.10219867e+01 | 2.13099346e+00 2.92758310e+00 1.10219867e+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)) = -17.47118541830707 2^p V(r_1,...,r_N) = -17.47118541830697 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 -2.40666736e+00 -1.36172049e+01 1.79082706e+00 | -2.40666736e+00 -1.36172049e+01 1.79082706e+00 1 2.44892419e+00 1.29688083e+01 3.19505368e+00 | 2.44892419e+00 1.29688083e+01 3.19505368e+00 2 4.76060408e+00 -1.18573880e+01 -3.48085522e+00 | 4.76060408e+00 -1.18573880e+01 -3.48085522e+00 3 -4.80286090e+00 1.25057845e+01 -1.50502552e+00 | -4.80286090e+00 1.25057845e+01 -1.50502552e+00 4 -2.40666736e+00 -1.36172049e+01 1.79082706e+00 | -2.40666736e+00 -1.36172049e+01 1.79082706e+00 5 2.44892419e+00 1.29688083e+01 3.19505368e+00 | 2.44892419e+00 1.29688083e+01 3.19505368e+00 6 4.76060408e+00 -1.18573880e+01 -3.48085522e+00 | 4.76060408e+00 -1.18573880e+01 -3.48085522e+00 7 -4.80286090e+00 1.25057845e+01 -1.50502552e+00 | -4.80286090e+00 1.25057845e+01 -1.50502552e+00 8 -2.40666736e+00 -1.36172049e+01 1.79082706e+00 | -2.40666736e+00 -1.36172049e+01 1.79082706e+00 9 2.44892419e+00 1.29688083e+01 3.19505368e+00 | 2.44892419e+00 1.29688083e+01 3.19505368e+00 10 4.76060408e+00 -1.18573880e+01 -3.48085522e+00 | 4.76060408e+00 -1.18573880e+01 -3.48085522e+00 11 -4.80286090e+00 1.25057845e+01 -1.50502552e+00 | -4.80286090e+00 1.25057845e+01 -1.50502552e+00 12 -2.40666736e+00 -1.36172049e+01 1.79082706e+00 | -2.40666736e+00 -1.36172049e+01 1.79082706e+00 13 2.44892419e+00 1.29688083e+01 3.19505368e+00 | 2.44892419e+00 1.29688083e+01 3.19505368e+00 14 4.76060408e+00 -1.18573880e+01 -3.48085522e+00 | 4.76060408e+00 -1.18573880e+01 -3.48085522e+00 15 -4.80286090e+00 1.25057845e+01 -1.50502552e+00 | -4.80286090e+00 1.25057845e+01 -1.50502552e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -4.638636851623982 2^p V(r_1,...,r_N) = -4.6386368516239695 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 -1.59338341e+00 -1.00770148e+01 -9.47942194e+00 | -1.59338341e+00 -1.00770148e+01 -9.47942194e+00 1 -1.16602620e+00 1.23109702e+01 -1.09606541e+01 | -1.16602620e+00 1.23109702e+01 -1.09606541e+01 2 2.71279472e+00 -9.85079185e+00 7.60312720e+00 | 2.71279472e+00 -9.85079185e+00 7.60312720e+00 3 4.66148919e-02 7.61683646e+00 1.28369489e+01 | 4.66148919e-02 7.61683646e+00 1.28369489e+01 4 -1.59338341e+00 -1.00770148e+01 -9.47942194e+00 | -1.59338341e+00 -1.00770148e+01 -9.47942194e+00 5 -1.16602620e+00 1.23109702e+01 -1.09606541e+01 | -1.16602620e+00 1.23109702e+01 -1.09606541e+01 6 2.71279472e+00 -9.85079185e+00 7.60312720e+00 | 2.71279472e+00 -9.85079185e+00 7.60312720e+00 7 4.66148919e-02 7.61683646e+00 1.28369489e+01 | 4.66148919e-02 7.61683646e+00 1.28369489e+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)) = 14.537359246347723 2^p V(r_1,...,r_N) = 14.537359246347775 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 -1.04763883e+01 -4.84453114e+00 -1.13920617e+00 | -1.04763883e+01 -4.84453114e+00 -1.13920617e+00 1 1.22352871e+01 4.60656974e-01 -2.10517463e+00 | 1.22352871e+01 4.60656974e-01 -2.10517463e+00 2 6.28533597e+00 5.09620368e+00 8.20072923e-01 | 6.28533597e+00 5.09620368e+00 8.20072923e-01 3 -8.04423478e+00 -7.12329521e-01 2.42430787e+00 | -8.04423478e+00 -7.12329521e-01 2.42430787e+00 4 -1.04763883e+01 -4.84453114e+00 -1.13920617e+00 | -1.04763883e+01 -4.84453114e+00 -1.13920617e+00 5 1.22352871e+01 4.60656974e-01 -2.10517463e+00 | 1.22352871e+01 4.60656974e-01 -2.10517463e+00 6 6.28533597e+00 5.09620368e+00 8.20072923e-01 | 6.28533597e+00 5.09620368e+00 8.20072923e-01 7 -8.04423478e+00 -7.12329521e-01 2.42430787e+00 | -8.04423478e+00 -7.12329521e-01 2.42430787e+00 8 -1.04763883e+01 -4.84453114e+00 -1.13920617e+00 | -1.04763883e+01 -4.84453114e+00 -1.13920617e+00 9 1.22352871e+01 4.60656974e-01 -2.10517463e+00 | 1.22352871e+01 4.60656974e-01 -2.10517463e+00 10 6.28533597e+00 5.09620368e+00 8.20072923e-01 | 6.28533597e+00 5.09620368e+00 8.20072923e-01 11 -8.04423478e+00 -7.12329521e-01 2.42430787e+00 | -8.04423478e+00 -7.12329521e-01 2.42430787e+00 12 -1.04763883e+01 -4.84453114e+00 -1.13920617e+00 | -1.04763883e+01 -4.84453114e+00 -1.13920617e+00 13 1.22352871e+01 4.60656974e-01 -2.10517463e+00 | 1.22352871e+01 4.60656974e-01 -2.10517463e+00 14 6.28533597e+00 5.09620368e+00 8.20072923e-01 | 6.28533597e+00 5.09620368e+00 8.20072923e-01 15 -8.04423478e+00 -7.12329521e-01 2.42430787e+00 | -8.04423478e+00 -7.12329521e-01 2.42430787e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTF (Configuration in file "config-Fe-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9.039411674601109 2^p V(r_1,...,r_N) = 9.039411674601112 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 -7.48774032e+00 -2.66878374e+00 -1.90643519e+00 | -7.48774032e+00 -2.66878374e+00 -1.90643519e+00 1 1.14503374e+01 3.62589818e+00 -8.48319559e+00 | 1.14503374e+01 3.62589818e+00 -8.48319559e+00 2 2.57457672e+01 -1.87105003e+01 1.12922901e+00 | 2.57457672e+01 -1.87105003e+01 1.12922901e+00 3 -2.97083642e+01 1.77533859e+01 9.26040178e+00 | -2.97083642e+01 1.77533859e+01 9.26040178e+00 4 -7.48774032e+00 -2.66878374e+00 -1.90643519e+00 | -7.48774032e+00 -2.66878374e+00 -1.90643519e+00 5 1.14503374e+01 3.62589818e+00 -8.48319559e+00 | 1.14503374e+01 3.62589818e+00 -8.48319559e+00 6 2.57457672e+01 -1.87105003e+01 1.12922901e+00 | 2.57457672e+01 -1.87105003e+01 1.12922901e+00 7 -2.97083642e+01 1.77533859e+01 9.26040178e+00 | -2.97083642e+01 1.77533859e+01 9.26040178e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FFT (Configuration in file "config-Fe-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.4387289425931906 2^p V(r_1,...,r_N) = 0.43872894259319783 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 -5.86149302e+00 -8.17877528e+00 2.74036674e+00 | -5.86149302e+00 -8.17877528e+00 2.74036674e+00 1 1.08287494e+01 8.76460719e+00 -2.26028839e+00 | 1.08287494e+01 8.76460719e+00 -2.26028839e+00 2 3.68345409e+00 -6.75042404e+00 1.16301703e+00 | 3.68345409e+00 -6.75042404e+00 1.16301703e+00 3 -8.65071051e+00 6.16459214e+00 -1.64309539e+00 | -8.65071051e+00 6.16459214e+00 -1.64309539e+00 4 -5.86149302e+00 -8.17877528e+00 2.74036674e+00 | -5.86149302e+00 -8.17877528e+00 2.74036674e+00 5 1.08287494e+01 8.76460719e+00 -2.26028839e+00 | 1.08287494e+01 8.76460719e+00 -2.26028839e+00 6 3.68345409e+00 -6.75042404e+00 1.16301703e+00 | 3.68345409e+00 -6.75042404e+00 1.16301703e+00 7 -8.65071051e+00 6.16459214e+00 -1.64309539e+00 | -8.65071051e+00 6.16459214e+00 -1.64309539e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTT (Configuration in file "config-Ni-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -43.735689695572795 2^p V(r_1,...,r_N) = -43.735689695574045 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 6.17732398e+00 8.01661075e+00 -3.97404700e+00 | 6.17732398e+00 8.01661075e+00 -3.97404700e+00 1 -7.59750386e+00 -8.27661005e+00 -3.18349605e+00 | -7.59750386e+00 -8.27661005e+00 -3.18349605e+00 2 -4.65517664e+00 3.97328356e+00 2.36268063e+00 | -4.65517664e+00 3.97328356e+00 2.36268063e+00 3 6.07535651e+00 -3.71328426e+00 4.79486241e+00 | 6.07535651e+00 -3.71328426e+00 4.79486241e+00 4 6.17732398e+00 8.01661075e+00 -3.97404700e+00 | 6.17732398e+00 8.01661075e+00 -3.97404700e+00 5 -7.59750386e+00 -8.27661005e+00 -3.18349605e+00 | -7.59750386e+00 -8.27661005e+00 -3.18349605e+00 6 -4.65517664e+00 3.97328356e+00 2.36268063e+00 | -4.65517664e+00 3.97328356e+00 2.36268063e+00 7 6.07535651e+00 -3.71328426e+00 4.79486241e+00 | 6.07535651e+00 -3.71328426e+00 4.79486241e+00 8 6.17732398e+00 8.01661075e+00 -3.97404700e+00 | 6.17732398e+00 8.01661075e+00 -3.97404700e+00 9 -7.59750386e+00 -8.27661005e+00 -3.18349605e+00 | -7.59750386e+00 -8.27661005e+00 -3.18349605e+00 10 -4.65517664e+00 3.97328356e+00 2.36268063e+00 | -4.65517664e+00 3.97328356e+00 2.36268063e+00 11 6.07535651e+00 -3.71328426e+00 4.79486241e+00 | 6.07535651e+00 -3.71328426e+00 4.79486241e+00 12 6.17732398e+00 8.01661075e+00 -3.97404700e+00 | 6.17732398e+00 8.01661075e+00 -3.97404700e+00 13 -7.59750386e+00 -8.27661005e+00 -3.18349605e+00 | -7.59750386e+00 -8.27661005e+00 -3.18349605e+00 14 -4.65517664e+00 3.97328356e+00 2.36268063e+00 | -4.65517664e+00 3.97328356e+00 2.36268063e+00 15 6.07535651e+00 -3.71328426e+00 4.79486241e+00 | 6.07535651e+00 -3.71328426e+00 4.79486241e+00 16 6.17732398e+00 8.01661075e+00 -3.97404700e+00 | 6.17732398e+00 8.01661075e+00 -3.97404700e+00 17 -7.59750386e+00 -8.27661005e+00 -3.18349605e+00 | -7.59750386e+00 -8.27661005e+00 -3.18349605e+00 18 -4.65517664e+00 3.97328356e+00 2.36268063e+00 | -4.65517664e+00 3.97328356e+00 2.36268063e+00 19 6.07535651e+00 -3.71328426e+00 4.79486241e+00 | 6.07535651e+00 -3.71328426e+00 4.79486241e+00 20 6.17732398e+00 8.01661075e+00 -3.97404700e+00 | 6.17732398e+00 8.01661075e+00 -3.97404700e+00 21 -7.59750386e+00 -8.27661005e+00 -3.18349605e+00 | -7.59750386e+00 -8.27661005e+00 -3.18349605e+00 22 -4.65517664e+00 3.97328356e+00 2.36268063e+00 | -4.65517664e+00 3.97328356e+00 2.36268063e+00 23 6.07535651e+00 -3.71328426e+00 4.79486241e+00 | 6.07535651e+00 -3.71328426e+00 4.79486241e+00 24 6.17732398e+00 8.01661075e+00 -3.97404700e+00 | 6.17732398e+00 8.01661075e+00 -3.97404700e+00 25 -7.59750386e+00 -8.27661005e+00 -3.18349605e+00 | -7.59750386e+00 -8.27661005e+00 -3.18349605e+00 26 -4.65517664e+00 3.97328356e+00 2.36268063e+00 | -4.65517664e+00 3.97328356e+00 2.36268063e+00 27 6.07535651e+00 -3.71328426e+00 4.79486241e+00 | 6.07535651e+00 -3.71328426e+00 4.79486241e+00 28 6.17732398e+00 8.01661075e+00 -3.97404700e+00 | 6.17732398e+00 8.01661075e+00 -3.97404700e+00 29 -7.59750386e+00 -8.27661005e+00 -3.18349605e+00 | -7.59750386e+00 -8.27661005e+00 -3.18349605e+00 30 -4.65517664e+00 3.97328356e+00 2.36268063e+00 | -4.65517664e+00 3.97328356e+00 2.36268063e+00 31 6.07535651e+00 -3.71328426e+00 4.79486241e+00 | 6.07535651e+00 -3.71328426e+00 4.79486241e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTF (Configuration in file "config-Ni-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -18.752336533021584 2^p V(r_1,...,r_N) = -18.752336533021595 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 1.92560313e+00 1.35834598e+00 -8.87107162e+00 | 1.92560313e+00 1.35834598e+00 -8.87107162e+00 1 -9.24344139e-01 -3.56509650e-01 -8.34744061e+00 | -9.24344139e-01 -3.56509650e-01 -8.34744061e+00 2 -3.05528410e+00 -7.11100450e-02 1.00346881e+01 | -3.05528410e+00 -7.11100450e-02 1.00346881e+01 3 2.05402510e+00 -9.30726284e-01 7.18382409e+00 | 2.05402510e+00 -9.30726284e-01 7.18382409e+00 4 1.92560313e+00 1.35834598e+00 -8.87107162e+00 | 1.92560313e+00 1.35834598e+00 -8.87107162e+00 5 -9.24344139e-01 -3.56509650e-01 -8.34744061e+00 | -9.24344139e-01 -3.56509650e-01 -8.34744061e+00 6 -3.05528410e+00 -7.11100450e-02 1.00346881e+01 | -3.05528410e+00 -7.11100450e-02 1.00346881e+01 7 2.05402510e+00 -9.30726284e-01 7.18382409e+00 | 2.05402510e+00 -9.30726284e-01 7.18382409e+00 8 1.92560313e+00 1.35834598e+00 -8.87107162e+00 | 1.92560313e+00 1.35834598e+00 -8.87107162e+00 9 -9.24344139e-01 -3.56509650e-01 -8.34744061e+00 | -9.24344139e-01 -3.56509650e-01 -8.34744061e+00 10 -3.05528410e+00 -7.11100450e-02 1.00346881e+01 | -3.05528410e+00 -7.11100450e-02 1.00346881e+01 11 2.05402510e+00 -9.30726284e-01 7.18382409e+00 | 2.05402510e+00 -9.30726284e-01 7.18382409e+00 12 1.92560313e+00 1.35834598e+00 -8.87107162e+00 | 1.92560313e+00 1.35834598e+00 -8.87107162e+00 13 -9.24344139e-01 -3.56509650e-01 -8.34744061e+00 | -9.24344139e-01 -3.56509650e-01 -8.34744061e+00 14 -3.05528410e+00 -7.11100450e-02 1.00346881e+01 | -3.05528410e+00 -7.11100450e-02 1.00346881e+01 15 2.05402510e+00 -9.30726284e-01 7.18382409e+00 | 2.05402510e+00 -9.30726284e-01 7.18382409e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFT (Configuration in file "config-Ni-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -19.948114027952375 2^p V(r_1,...,r_N) = -19.94811402795246 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 -3.74027518e+00 -7.34354341e+00 1.02585796e+00 | -3.74027518e+00 -7.34354341e+00 1.02585796e+00 1 2.71809869e+00 9.56690119e+00 3.05365254e+00 | 2.71809869e+00 9.56690119e+00 3.05365254e+00 2 2.03637525e-01 -6.68003424e+00 -1.64868157e+00 | 2.03637525e-01 -6.68003424e+00 -1.64868157e+00 3 8.18538962e-01 4.45667646e+00 -2.43082893e+00 | 8.18538962e-01 4.45667646e+00 -2.43082893e+00 4 -3.74027518e+00 -7.34354341e+00 1.02585796e+00 | -3.74027518e+00 -7.34354341e+00 1.02585796e+00 5 2.71809869e+00 9.56690119e+00 3.05365254e+00 | 2.71809869e+00 9.56690119e+00 3.05365254e+00 6 2.03637525e-01 -6.68003424e+00 -1.64868157e+00 | 2.03637525e-01 -6.68003424e+00 -1.64868157e+00 7 8.18538962e-01 4.45667646e+00 -2.43082893e+00 | 8.18538962e-01 4.45667646e+00 -2.43082893e+00 8 -3.74027518e+00 -7.34354341e+00 1.02585796e+00 | -3.74027518e+00 -7.34354341e+00 1.02585796e+00 9 2.71809869e+00 9.56690119e+00 3.05365254e+00 | 2.71809869e+00 9.56690119e+00 3.05365254e+00 10 2.03637525e-01 -6.68003424e+00 -1.64868157e+00 | 2.03637525e-01 -6.68003424e+00 -1.64868157e+00 11 8.18538962e-01 4.45667646e+00 -2.43082893e+00 | 8.18538962e-01 4.45667646e+00 -2.43082893e+00 12 -3.74027518e+00 -7.34354341e+00 1.02585796e+00 | -3.74027518e+00 -7.34354341e+00 1.02585796e+00 13 2.71809869e+00 9.56690119e+00 3.05365254e+00 | 2.71809869e+00 9.56690119e+00 3.05365254e+00 14 2.03637525e-01 -6.68003424e+00 -1.64868157e+00 | 2.03637525e-01 -6.68003424e+00 -1.64868157e+00 15 8.18538962e-01 4.45667646e+00 -2.43082893e+00 | 8.18538962e-01 4.45667646e+00 -2.43082893e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFF (Configuration in file "config-Ni-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.385656101444399 2^p V(r_1,...,r_N) = -2.3856561014443987 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 2.59299569e+00 -6.41252110e+00 -5.66787514e+00 | 2.59299569e+00 -6.41252110e+00 -5.66787514e+00 1 -1.41751259e+00 3.13998703e+00 -5.96508514e+00 | -1.41751259e+00 3.13998703e+00 -5.96508514e+00 2 -5.41628165e-01 -5.70730674e+00 3.88475815e+00 | -5.41628165e-01 -5.70730674e+00 3.88475815e+00 3 -6.33854930e-01 8.97984081e+00 7.74820213e+00 | -6.33854930e-01 8.97984081e+00 7.74820213e+00 4 2.59299569e+00 -6.41252110e+00 -5.66787514e+00 | 2.59299569e+00 -6.41252110e+00 -5.66787514e+00 5 -1.41751259e+00 3.13998703e+00 -5.96508514e+00 | -1.41751259e+00 3.13998703e+00 -5.96508514e+00 6 -5.41628165e-01 -5.70730674e+00 3.88475815e+00 | -5.41628165e-01 -5.70730674e+00 3.88475815e+00 7 -6.33854930e-01 8.97984081e+00 7.74820213e+00 | -6.33854930e-01 8.97984081e+00 7.74820213e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTT (Configuration in file "config-Ni-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -26.5614643342999 2^p V(r_1,...,r_N) = -26.56146433429973 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 -5.87996069e+00 -4.37479397e+00 7.34108151e-01 | -5.87996069e+00 -4.37479397e+00 7.34108151e-01 1 5.81623852e+00 4.95613534e+00 -1.02549281e+00 | 5.81623852e+00 4.95613534e+00 -1.02549281e+00 2 6.28580555e+00 -5.20999872e+00 -7.02615546e-01 | 6.28580555e+00 -5.20999872e+00 -7.02615546e-01 3 -6.22208338e+00 4.62865735e+00 9.94000202e-01 | -6.22208338e+00 4.62865735e+00 9.94000202e-01 4 -5.87996069e+00 -4.37479397e+00 7.34108151e-01 | -5.87996069e+00 -4.37479397e+00 7.34108151e-01 5 5.81623852e+00 4.95613534e+00 -1.02549281e+00 | 5.81623852e+00 4.95613534e+00 -1.02549281e+00 6 6.28580555e+00 -5.20999872e+00 -7.02615546e-01 | 6.28580555e+00 -5.20999872e+00 -7.02615546e-01 7 -6.22208338e+00 4.62865735e+00 9.94000202e-01 | -6.22208338e+00 4.62865735e+00 9.94000202e-01 8 -5.87996069e+00 -4.37479397e+00 7.34108151e-01 | -5.87996069e+00 -4.37479397e+00 7.34108151e-01 9 5.81623852e+00 4.95613534e+00 -1.02549281e+00 | 5.81623852e+00 4.95613534e+00 -1.02549281e+00 10 6.28580555e+00 -5.20999872e+00 -7.02615546e-01 | 6.28580555e+00 -5.20999872e+00 -7.02615546e-01 11 -6.22208338e+00 4.62865735e+00 9.94000202e-01 | -6.22208338e+00 4.62865735e+00 9.94000202e-01 12 -5.87996069e+00 -4.37479397e+00 7.34108151e-01 | -5.87996069e+00 -4.37479397e+00 7.34108151e-01 13 5.81623852e+00 4.95613534e+00 -1.02549281e+00 | 5.81623852e+00 4.95613534e+00 -1.02549281e+00 14 6.28580555e+00 -5.20999872e+00 -7.02615546e-01 | 6.28580555e+00 -5.20999872e+00 -7.02615546e-01 15 -6.22208338e+00 4.62865735e+00 9.94000202e-01 | -6.22208338e+00 4.62865735e+00 9.94000202e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTF (Configuration in file "config-Ni-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.52693044065456 2^p V(r_1,...,r_N) = -4.5269304406545565 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.34346049e+00 -1.20282139e-01 -6.97714476e+00 | -4.34346049e+00 -1.20282139e-01 -6.97714476e+00 1 3.52203981e+00 -6.47766032e-01 -7.84687353e+00 | 3.52203981e+00 -6.47766032e-01 -7.84687353e+00 2 5.11508243e+00 -2.92965211e+00 6.13063292e+00 | 5.11508243e+00 -2.92965211e+00 6.13063292e+00 3 -4.29366175e+00 3.69770028e+00 8.69338537e+00 | -4.29366175e+00 3.69770028e+00 8.69338537e+00 4 -4.34346049e+00 -1.20282139e-01 -6.97714476e+00 | -4.34346049e+00 -1.20282139e-01 -6.97714476e+00 5 3.52203981e+00 -6.47766032e-01 -7.84687353e+00 | 3.52203981e+00 -6.47766032e-01 -7.84687353e+00 6 5.11508243e+00 -2.92965211e+00 6.13063292e+00 | 5.11508243e+00 -2.92965211e+00 6.13063292e+00 7 -4.29366175e+00 3.69770028e+00 8.69338537e+00 | -4.29366175e+00 3.69770028e+00 8.69338537e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FFT (Configuration in file "config-Ni-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.36991036225575 2^p V(r_1,...,r_N) = -2.369910362255763 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 -5.42344044e+00 -6.07993601e+00 -2.75749102e-01 | -5.42344044e+00 -6.07993601e+00 -2.75749102e-01 1 1.15164619e+01 9.11017713e+00 8.88464132e+00 | 1.15164619e+01 9.11017713e+00 8.88464132e+00 2 4.11504511e+00 -3.73627099e+00 -9.17035350e-01 | 4.11504511e+00 -3.73627099e+00 -9.17035350e-01 3 -1.02080666e+01 7.06029867e-01 -7.69185687e+00 | -1.02080666e+01 7.06029867e-01 -7.69185687e+00 4 -5.42344044e+00 -6.07993601e+00 -2.75749102e-01 | -5.42344044e+00 -6.07993601e+00 -2.75749102e-01 5 1.15164619e+01 9.11017713e+00 8.88464132e+00 | 1.15164619e+01 9.11017713e+00 8.88464132e+00 6 4.11504511e+00 -3.73627099e+00 -9.17035350e-01 | 4.11504511e+00 -3.73627099e+00 -9.17035350e-01 7 -1.02080666e+01 7.06029867e-01 -7.69185687e+00 | -1.02080666e+01 7.06029867e-01 -7.69185687e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Cr Cu Fe Ni, PBC = TTT (Configuration in file "config-CoCrCuFeNi-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)) = -326.67006081472897 2^p V(r_1,...,r_N) = -326.6700608147317 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 -7.83296000e-01 1.58764073e+00 -7.47278301e-02 | -7.83296000e-01 1.58764073e+00 -7.47278301e-02 1 -8.47574948e-01 1.01280420e+00 -7.69224118e+00 | -8.47574948e-01 1.01280420e+00 -7.69224118e+00 2 -4.02043855e+00 1.38311435e+00 7.59516526e+00 | -4.02043855e+00 1.38311435e+00 7.59516526e+00 3 -1.89317012e+00 -3.37494370e+00 4.45084614e+00 | -1.89317012e+00 -3.37494370e+00 4.45084614e+00 4 -9.34335745e-02 1.87726777e+00 -7.83989208e+00 | -9.34335745e-02 1.87726777e+00 -7.83989208e+00 5 7.65040154e+00 -6.85066497e+00 -4.49214744e-01 | 7.65040154e+00 -6.85066497e+00 -4.49214744e-01 6 2.43217345e+00 -1.18283240e-01 -3.10036679e+00 | 2.43217345e+00 -1.18283240e-01 -3.10036679e+00 7 4.78863112e+00 7.77655640e-01 5.35426749e+00 | 4.78863112e+00 7.77655640e-01 5.35426749e+00 8 -1.05196343e+00 9.98715654e-02 -6.41912031e+00 | -1.05196343e+00 9.98715654e-02 -6.41912031e+00 9 8.90366981e-01 -2.91490428e-01 -3.34763579e+00 | 8.90366981e-01 -2.91490428e-01 -3.34763579e+00 10 -2.64888922e+00 1.17194412e+00 1.23670220e+00 | -2.64888922e+00 1.17194412e+00 1.23670220e+00 11 3.26086311e+00 1.54523159e+00 7.71970443e-01 | 3.26086311e+00 1.54523159e+00 7.71970443e-01 12 1.06595857e+00 5.84992039e+00 -3.29658278e+00 | 1.06595857e+00 5.84992039e+00 -3.29658278e+00 13 -4.19666580e+00 -4.09832951e+00 -5.48817081e+00 | -4.19666580e+00 -4.09832951e+00 -5.48817081e+00 14 8.67887180e-01 -4.66034580e+00 -2.21125713e-01 | 8.67887180e-01 -4.66034580e+00 -2.21125713e-01 15 -2.51098939e+00 -2.81723479e+00 5.26192322e-01 | -2.51098939e+00 -2.81723479e+00 5.26192322e-01 16 4.96157437e+00 1.55104396e+00 3.40974927e+00 | 4.96157437e+00 1.55104396e+00 3.40974927e+00 17 3.77309334e-01 6.02795361e-01 -2.53270829e+00 | 3.77309334e-01 6.02795361e-01 -2.53270829e+00 18 5.68404692e-01 1.86082339e+00 1.76236747e+00 | 5.68404692e-01 1.86082339e+00 1.76236747e+00 19 -5.53813502e+00 -2.32851632e+00 6.97662197e+00 | -5.53813502e+00 -2.32851632e+00 6.97662197e+00 20 -1.54530888e-01 3.93796548e+00 1.05896139e+00 | -1.54530888e-01 3.93796548e+00 1.05896139e+00 21 -3.16064331e+00 -7.32280271e-01 -4.92267307e+00 | -3.16064331e+00 -7.32280271e-01 -4.92267307e+00 22 2.23311425e+00 8.72614422e+00 4.79704340e+00 | 2.23311425e+00 8.72614422e+00 4.79704340e+00 23 9.68016453e-01 -2.59108065e+00 -1.82420848e-02 | 9.68016453e-01 -2.59108065e+00 -1.82420848e-02 24 2.16406339e-01 1.18240294e+00 -1.28235288e+00 | 2.16406339e-01 1.18240294e+00 -1.28235288e+00 25 3.38002190e-01 -3.61238998e+00 -3.22751390e+00 | 3.38002190e-01 -3.61238998e+00 -3.22751390e+00 26 2.16790123e-01 -7.17580025e-01 4.03059971e+00 | 2.16790123e-01 -7.17580025e-01 4.03059971e+00 27 9.68891972e-01 -3.41025025e+00 2.13714348e+00 | 9.68891972e-01 -3.41025025e+00 2.13714348e+00 28 -1.82248466e+00 3.84546204e-01 -1.70845623e+00 | -1.82248466e+00 3.84546204e-01 -1.70845623e+00 29 2.62406836e+00 1.83909980e+00 -2.02576821e+00 | 2.62406836e+00 1.83909980e+00 -2.02576821e+00 30 -2.21892124e+00 2.62178953e+00 3.27646069e+00 | -2.21892124e+00 2.62178953e+00 3.27646069e+00 31 -3.48772387e+00 -2.40867133e+00 6.26270147e+00 | -3.48772387e+00 -2.40867133e+00 6.26270147e+00 32 -7.83296000e-01 1.58764073e+00 -7.47278301e-02 | -7.83296000e-01 1.58764073e+00 -7.47278301e-02 33 -8.47574948e-01 1.01280420e+00 -7.69224118e+00 | -8.47574948e-01 1.01280420e+00 -7.69224118e+00 34 -4.02043855e+00 1.38311435e+00 7.59516526e+00 | -4.02043855e+00 1.38311435e+00 7.59516526e+00 35 -1.89317012e+00 -3.37494370e+00 4.45084614e+00 | -1.89317012e+00 -3.37494370e+00 4.45084614e+00 36 -9.34335745e-02 1.87726777e+00 -7.83989208e+00 | -9.34335745e-02 1.87726777e+00 -7.83989208e+00 37 7.65040154e+00 -6.85066497e+00 -4.49214744e-01 | 7.65040154e+00 -6.85066497e+00 -4.49214744e-01 38 2.43217345e+00 -1.18283240e-01 -3.10036679e+00 | 2.43217345e+00 -1.18283240e-01 -3.10036679e+00 39 4.78863112e+00 7.77655640e-01 5.35426749e+00 | 4.78863112e+00 7.77655640e-01 5.35426749e+00 40 -1.05196343e+00 9.98715654e-02 -6.41912031e+00 | -1.05196343e+00 9.98715654e-02 -6.41912031e+00 41 8.90366981e-01 -2.91490428e-01 -3.34763579e+00 | 8.90366981e-01 -2.91490428e-01 -3.34763579e+00 42 -2.64888922e+00 1.17194412e+00 1.23670220e+00 | -2.64888922e+00 1.17194412e+00 1.23670220e+00 43 3.26086311e+00 1.54523159e+00 7.71970443e-01 | 3.26086311e+00 1.54523159e+00 7.71970443e-01 44 1.06595857e+00 5.84992039e+00 -3.29658278e+00 | 1.06595857e+00 5.84992039e+00 -3.29658278e+00 45 -4.19666580e+00 -4.09832951e+00 -5.48817081e+00 | -4.19666580e+00 -4.09832951e+00 -5.48817081e+00 46 8.67887180e-01 -4.66034580e+00 -2.21125713e-01 | 8.67887180e-01 -4.66034580e+00 -2.21125713e-01 47 -2.51098939e+00 -2.81723479e+00 5.26192322e-01 | -2.51098939e+00 -2.81723479e+00 5.26192322e-01 48 4.96157437e+00 1.55104396e+00 3.40974927e+00 | 4.96157437e+00 1.55104396e+00 3.40974927e+00 49 3.77309334e-01 6.02795361e-01 -2.53270829e+00 | 3.77309334e-01 6.02795361e-01 -2.53270829e+00 50 5.68404692e-01 1.86082339e+00 1.76236747e+00 | 5.68404692e-01 1.86082339e+00 1.76236747e+00 51 -5.53813502e+00 -2.32851632e+00 6.97662197e+00 | -5.53813502e+00 -2.32851632e+00 6.97662197e+00 52 -1.54530888e-01 3.93796548e+00 1.05896139e+00 | -1.54530888e-01 3.93796548e+00 1.05896139e+00 53 -3.16064331e+00 -7.32280271e-01 -4.92267307e+00 | -3.16064331e+00 -7.32280271e-01 -4.92267307e+00 54 2.23311425e+00 8.72614422e+00 4.79704340e+00 | 2.23311425e+00 8.72614422e+00 4.79704340e+00 55 9.68016453e-01 -2.59108065e+00 -1.82420848e-02 | 9.68016453e-01 -2.59108065e+00 -1.82420848e-02 56 2.16406339e-01 1.18240294e+00 -1.28235288e+00 | 2.16406339e-01 1.18240294e+00 -1.28235288e+00 57 3.38002190e-01 -3.61238998e+00 -3.22751390e+00 | 3.38002190e-01 -3.61238998e+00 -3.22751390e+00 58 2.16790123e-01 -7.17580025e-01 4.03059971e+00 | 2.16790123e-01 -7.17580025e-01 4.03059971e+00 59 9.68891972e-01 -3.41025025e+00 2.13714348e+00 | 9.68891972e-01 -3.41025025e+00 2.13714348e+00 60 -1.82248466e+00 3.84546204e-01 -1.70845623e+00 | -1.82248466e+00 3.84546204e-01 -1.70845623e+00 61 2.62406836e+00 1.83909980e+00 -2.02576821e+00 | 2.62406836e+00 1.83909980e+00 -2.02576821e+00 62 -2.21892124e+00 2.62178953e+00 3.27646069e+00 | -2.21892124e+00 2.62178953e+00 3.27646069e+00 63 -3.48772387e+00 -2.40867133e+00 6.26270147e+00 | -3.48772387e+00 -2.40867133e+00 6.26270147e+00 64 -7.83296000e-01 1.58764073e+00 -7.47278301e-02 | -7.83296000e-01 1.58764073e+00 -7.47278301e-02 65 -8.47574948e-01 1.01280420e+00 -7.69224118e+00 | -8.47574948e-01 1.01280420e+00 -7.69224118e+00 66 -4.02043855e+00 1.38311435e+00 7.59516526e+00 | -4.02043855e+00 1.38311435e+00 7.59516526e+00 67 -1.89317012e+00 -3.37494370e+00 4.45084614e+00 | -1.89317012e+00 -3.37494370e+00 4.45084614e+00 68 -9.34335745e-02 1.87726777e+00 -7.83989208e+00 | -9.34335745e-02 1.87726777e+00 -7.83989208e+00 69 7.65040154e+00 -6.85066497e+00 -4.49214744e-01 | 7.65040154e+00 -6.85066497e+00 -4.49214744e-01 70 2.43217345e+00 -1.18283240e-01 -3.10036679e+00 | 2.43217345e+00 -1.18283240e-01 -3.10036679e+00 71 4.78863112e+00 7.77655640e-01 5.35426749e+00 | 4.78863112e+00 7.77655640e-01 5.35426749e+00 72 -1.05196343e+00 9.98715654e-02 -6.41912031e+00 | -1.05196343e+00 9.98715654e-02 -6.41912031e+00 73 8.90366981e-01 -2.91490428e-01 -3.34763579e+00 | 8.90366981e-01 -2.91490428e-01 -3.34763579e+00 74 -2.64888922e+00 1.17194412e+00 1.23670220e+00 | -2.64888922e+00 1.17194412e+00 1.23670220e+00 75 3.26086311e+00 1.54523159e+00 7.71970443e-01 | 3.26086311e+00 1.54523159e+00 7.71970443e-01 76 1.06595857e+00 5.84992039e+00 -3.29658278e+00 | 1.06595857e+00 5.84992039e+00 -3.29658278e+00 77 -4.19666580e+00 -4.09832951e+00 -5.48817081e+00 | -4.19666580e+00 -4.09832951e+00 -5.48817081e+00 78 8.67887180e-01 -4.66034580e+00 -2.21125713e-01 | 8.67887180e-01 -4.66034580e+00 -2.21125713e-01 79 -2.51098939e+00 -2.81723479e+00 5.26192322e-01 | -2.51098939e+00 -2.81723479e+00 5.26192322e-01 80 4.96157437e+00 1.55104396e+00 3.40974927e+00 | 4.96157437e+00 1.55104396e+00 3.40974927e+00 81 3.77309334e-01 6.02795361e-01 -2.53270829e+00 | 3.77309334e-01 6.02795361e-01 -2.53270829e+00 82 5.68404692e-01 1.86082339e+00 1.76236747e+00 | 5.68404692e-01 1.86082339e+00 1.76236747e+00 83 -5.53813502e+00 -2.32851632e+00 6.97662197e+00 | -5.53813502e+00 -2.32851632e+00 6.97662197e+00 84 -1.54530888e-01 3.93796548e+00 1.05896139e+00 | -1.54530888e-01 3.93796548e+00 1.05896139e+00 85 -3.16064331e+00 -7.32280271e-01 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-7.69224118e+00 226 -4.02043855e+00 1.38311435e+00 7.59516526e+00 | -4.02043855e+00 1.38311435e+00 7.59516526e+00 227 -1.89317012e+00 -3.37494370e+00 4.45084614e+00 | -1.89317012e+00 -3.37494370e+00 4.45084614e+00 228 -9.34335745e-02 1.87726777e+00 -7.83989208e+00 | -9.34335745e-02 1.87726777e+00 -7.83989208e+00 229 7.65040154e+00 -6.85066497e+00 -4.49214744e-01 | 7.65040154e+00 -6.85066497e+00 -4.49214744e-01 230 2.43217345e+00 -1.18283240e-01 -3.10036679e+00 | 2.43217345e+00 -1.18283240e-01 -3.10036679e+00 231 4.78863112e+00 7.77655640e-01 5.35426749e+00 | 4.78863112e+00 7.77655640e-01 5.35426749e+00 232 -1.05196343e+00 9.98715654e-02 -6.41912031e+00 | -1.05196343e+00 9.98715654e-02 -6.41912031e+00 233 8.90366981e-01 -2.91490428e-01 -3.34763579e+00 | 8.90366981e-01 -2.91490428e-01 -3.34763579e+00 234 -2.64888922e+00 1.17194412e+00 1.23670220e+00 | -2.64888922e+00 1.17194412e+00 1.23670220e+00 235 3.26086311e+00 1.54523159e+00 7.71970443e-01 | 3.26086311e+00 1.54523159e+00 7.71970443e-01 236 1.06595857e+00 5.84992039e+00 -3.29658278e+00 | 1.06595857e+00 5.84992039e+00 -3.29658278e+00 237 -4.19666580e+00 -4.09832951e+00 -5.48817081e+00 | -4.19666580e+00 -4.09832951e+00 -5.48817081e+00 238 8.67887180e-01 -4.66034580e+00 -2.21125713e-01 | 8.67887180e-01 -4.66034580e+00 -2.21125713e-01 239 -2.51098939e+00 -2.81723479e+00 5.26192322e-01 | -2.51098939e+00 -2.81723479e+00 5.26192322e-01 240 4.96157437e+00 1.55104396e+00 3.40974927e+00 | 4.96157437e+00 1.55104396e+00 3.40974927e+00 241 3.77309334e-01 6.02795361e-01 -2.53270829e+00 | 3.77309334e-01 6.02795361e-01 -2.53270829e+00 242 5.68404692e-01 1.86082339e+00 1.76236747e+00 | 5.68404692e-01 1.86082339e+00 1.76236747e+00 243 -5.53813502e+00 -2.32851632e+00 6.97662197e+00 | -5.53813502e+00 -2.32851632e+00 6.97662197e+00 244 -1.54530888e-01 3.93796548e+00 1.05896139e+00 | -1.54530888e-01 3.93796548e+00 1.05896139e+00 245 -3.16064331e+00 -7.32280271e-01 -4.92267307e+00 | -3.16064331e+00 -7.32280271e-01 -4.92267307e+00 246 2.23311425e+00 8.72614422e+00 4.79704340e+00 | 2.23311425e+00 8.72614422e+00 4.79704340e+00 247 9.68016453e-01 -2.59108065e+00 -1.82420848e-02 | 9.68016453e-01 -2.59108065e+00 -1.82420848e-02 248 2.16406339e-01 1.18240294e+00 -1.28235288e+00 | 2.16406339e-01 1.18240294e+00 -1.28235288e+00 249 3.38002190e-01 -3.61238998e+00 -3.22751390e+00 | 3.38002190e-01 -3.61238998e+00 -3.22751390e+00 250 2.16790123e-01 -7.17580025e-01 4.03059971e+00 | 2.16790123e-01 -7.17580025e-01 4.03059971e+00 251 9.68891972e-01 -3.41025025e+00 2.13714348e+00 | 9.68891972e-01 -3.41025025e+00 2.13714348e+00 252 -1.82248466e+00 3.84546204e-01 -1.70845623e+00 | -1.82248466e+00 3.84546204e-01 -1.70845623e+00 253 2.62406836e+00 1.83909980e+00 -2.02576821e+00 | 2.62406836e+00 1.83909980e+00 -2.02576821e+00 254 -2.21892124e+00 2.62178953e+00 3.27646069e+00 | -2.21892124e+00 2.62178953e+00 3.27646069e+00 255 -3.48772387e+00 -2.40867133e+00 6.26270147e+00 | -3.48772387e+00 -2.40867133e+00 6.26270147e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Cr Cu Fe Ni, PBC = TTF (Configuration in file "config-CoCrCuFeNi-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)) = -67.91934980939638 2^p V(r_1,...,r_N) = -67.91934980939665 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 5.56970854e+00 2.61063721e+00 -7.11058511e+00 | 5.56970854e+00 2.61063721e+00 -7.11058511e+00 1 -1.91653495e+00 1.68487358e+00 -6.52306171e+00 | -1.91653495e+00 1.68487358e+00 -6.52306171e+00 2 2.29677133e+00 4.04060536e+00 1.63325277e+00 | 2.29677133e+00 4.04060536e+00 1.63325277e+00 3 -3.65555901e-01 -4.58918816e+00 4.10111030e+00 | -3.65555901e-01 -4.58918816e+00 4.10111030e+00 4 -9.89977710e-01 -7.12825512e-01 -7.09408417e+00 | -9.89977710e-01 -7.12825512e-01 -7.09408417e+00 5 -3.26095163e-01 7.01943812e-01 -3.35922195e+00 | -3.26095163e-01 7.01943812e-01 -3.35922195e+00 6 -1.33233710e+00 9.73675634e-01 3.35453145e+00 | -1.33233710e+00 9.73675634e-01 3.35453145e+00 7 4.70711959e+00 -3.04791767e+00 1.00474782e+00 | 4.70711959e+00 -3.04791767e+00 1.00474782e+00 8 -3.84965874e-01 -7.72699064e-01 -7.68691337e+00 | -3.84965874e-01 -7.72699064e-01 -7.68691337e+00 9 1.80874480e+00 3.42158115e-01 -7.62320596e+00 | 1.80874480e+00 3.42158115e-01 -7.62320596e+00 10 2.26765601e+00 -9.62654134e-02 1.93351142e+00 | 2.26765601e+00 -9.62654134e-02 1.93351142e+00 11 -1.64942956e+00 -3.36202317e+00 4.98527373e+00 | -1.64942956e+00 -3.36202317e+00 4.98527373e+00 12 5.00237507e-01 2.23038418e+00 -8.19549865e+00 | 5.00237507e-01 2.23038418e+00 -8.19549865e+00 13 -1.72627544e+00 -1.38866712e+00 -6.69192031e+00 | -1.72627544e+00 -1.38866712e+00 -6.69192031e+00 14 -1.76544004e+00 -1.73059257e+00 4.59683812e+00 | -1.76544004e+00 -1.73059257e+00 4.59683812e+00 15 3.18050103e-02 -1.29549928e+00 7.20623713e+00 | 3.18050103e-02 -1.29549928e+00 7.20623713e+00 16 3.04374562e+00 -3.82251581e+00 -4.50362135e+00 | 3.04374562e+00 -3.82251581e+00 -4.50362135e+00 17 -2.25523922e+00 -1.65946123e+00 -5.62797910e+00 | -2.25523922e+00 -1.65946123e+00 -5.62797910e+00 18 2.44877947e+00 -3.16574062e+00 1.40431418e+00 | 2.44877947e+00 -3.16574062e+00 1.40431418e+00 19 -1.82049431e+00 3.45739127e+00 1.02204005e+01 | -1.82049431e+00 3.45739127e+00 1.02204005e+01 20 -3.29547080e+00 -2.42151336e+00 -2.70465902e+00 | -3.29547080e+00 -2.42151336e+00 -2.70465902e+00 21 -4.76248902e+00 2.34340245e+00 -1.28607748e+00 | -4.76248902e+00 2.34340245e+00 -1.28607748e+00 22 -5.41433406e+00 4.31003688e-01 2.89870139e+00 | -5.41433406e+00 4.31003688e-01 2.89870139e+00 23 3.19206817e+00 -4.72361464e-01 4.29989010e+00 | 3.19206817e+00 -4.72361464e-01 4.29989010e+00 24 -6.62208232e+00 3.08095544e+00 -1.18486087e+00 | -6.62208232e+00 3.08095544e+00 -1.18486087e+00 25 3.70462997e+00 4.43079925e+00 2.76721356e+00 | 3.70462997e+00 4.43079925e+00 2.76721356e+00 26 -2.86967791e+00 1.80529029e+00 7.21479347e+00 | -2.86967791e+00 1.80529029e+00 7.21479347e+00 27 7.80001666e-02 1.55185009e+00 6.82818575e+00 | 7.80001666e-02 1.55185009e+00 6.82818575e+00 28 4.79021832e+00 -1.92604434e+00 -5.00679009e+00 | 4.79021832e+00 -1.92604434e+00 -5.00679009e+00 29 3.48797560e-01 1.05489410e+00 -2.27901872e+00 | 3.48797560e-01 1.05489410e+00 -2.27901872e+00 30 3.95851929e+00 -5.11454504e+00 7.97567873e+00 | 3.95851929e+00 -5.11454504e+00 7.97567873e+00 31 -1.25040197e+00 4.83799537e+00 4.45281742e+00 | -1.25040197e+00 4.83799537e+00 4.45281742e+00 32 5.56970854e+00 2.61063721e+00 -7.11058511e+00 | 5.56970854e+00 2.61063721e+00 -7.11058511e+00 33 -1.91653495e+00 1.68487358e+00 -6.52306171e+00 | -1.91653495e+00 1.68487358e+00 -6.52306171e+00 34 2.29677133e+00 4.04060536e+00 1.63325277e+00 | 2.29677133e+00 4.04060536e+00 1.63325277e+00 35 -3.65555901e-01 -4.58918816e+00 4.10111030e+00 | -3.65555901e-01 -4.58918816e+00 4.10111030e+00 36 -9.89977710e-01 -7.12825512e-01 -7.09408417e+00 | -9.89977710e-01 -7.12825512e-01 -7.09408417e+00 37 -3.26095163e-01 7.01943812e-01 -3.35922195e+00 | -3.26095163e-01 7.01943812e-01 -3.35922195e+00 38 -1.33233710e+00 9.73675634e-01 3.35453145e+00 | -1.33233710e+00 9.73675634e-01 3.35453145e+00 39 4.70711959e+00 -3.04791767e+00 1.00474782e+00 | 4.70711959e+00 -3.04791767e+00 1.00474782e+00 40 -3.84965874e-01 -7.72699064e-01 -7.68691337e+00 | -3.84965874e-01 -7.72699064e-01 -7.68691337e+00 41 1.80874480e+00 3.42158115e-01 -7.62320596e+00 | 1.80874480e+00 3.42158115e-01 -7.62320596e+00 42 2.26765601e+00 -9.62654134e-02 1.93351142e+00 | 2.26765601e+00 -9.62654134e-02 1.93351142e+00 43 -1.64942956e+00 -3.36202317e+00 4.98527373e+00 | -1.64942956e+00 -3.36202317e+00 4.98527373e+00 44 5.00237507e-01 2.23038418e+00 -8.19549865e+00 | 5.00237507e-01 2.23038418e+00 -8.19549865e+00 45 -1.72627544e+00 -1.38866712e+00 -6.69192031e+00 | -1.72627544e+00 -1.38866712e+00 -6.69192031e+00 46 -1.76544004e+00 -1.73059257e+00 4.59683812e+00 | -1.76544004e+00 -1.73059257e+00 4.59683812e+00 47 3.18050103e-02 -1.29549928e+00 7.20623713e+00 | 3.18050103e-02 -1.29549928e+00 7.20623713e+00 48 3.04374562e+00 -3.82251581e+00 -4.50362135e+00 | 3.04374562e+00 -3.82251581e+00 -4.50362135e+00 49 -2.25523922e+00 -1.65946123e+00 -5.62797910e+00 | -2.25523922e+00 -1.65946123e+00 -5.62797910e+00 50 2.44877947e+00 -3.16574062e+00 1.40431418e+00 | 2.44877947e+00 -3.16574062e+00 1.40431418e+00 51 -1.82049431e+00 3.45739127e+00 1.02204005e+01 | -1.82049431e+00 3.45739127e+00 1.02204005e+01 52 -3.29547080e+00 -2.42151336e+00 -2.70465902e+00 | -3.29547080e+00 -2.42151336e+00 -2.70465902e+00 53 -4.76248902e+00 2.34340245e+00 -1.28607748e+00 | -4.76248902e+00 2.34340245e+00 -1.28607748e+00 54 -5.41433406e+00 4.31003688e-01 2.89870139e+00 | -5.41433406e+00 4.31003688e-01 2.89870139e+00 55 3.19206817e+00 -4.72361464e-01 4.29989010e+00 | 3.19206817e+00 -4.72361464e-01 4.29989010e+00 56 -6.62208232e+00 3.08095544e+00 -1.18486087e+00 | -6.62208232e+00 3.08095544e+00 -1.18486087e+00 57 3.70462997e+00 4.43079925e+00 2.76721356e+00 | 3.70462997e+00 4.43079925e+00 2.76721356e+00 58 -2.86967791e+00 1.80529029e+00 7.21479347e+00 | -2.86967791e+00 1.80529029e+00 7.21479347e+00 59 7.80001666e-02 1.55185009e+00 6.82818575e+00 | 7.80001666e-02 1.55185009e+00 6.82818575e+00 60 4.79021832e+00 -1.92604434e+00 -5.00679009e+00 | 4.79021832e+00 -1.92604434e+00 -5.00679009e+00 61 3.48797560e-01 1.05489410e+00 -2.27901872e+00 | 3.48797560e-01 1.05489410e+00 -2.27901872e+00 62 3.95851929e+00 -5.11454504e+00 7.97567873e+00 | 3.95851929e+00 -5.11454504e+00 7.97567873e+00 63 -1.25040197e+00 4.83799537e+00 4.45281742e+00 | -1.25040197e+00 4.83799537e+00 4.45281742e+00 64 5.56970854e+00 2.61063721e+00 -7.11058511e+00 | 5.56970854e+00 2.61063721e+00 -7.11058511e+00 65 -1.91653495e+00 1.68487358e+00 -6.52306171e+00 | -1.91653495e+00 1.68487358e+00 -6.52306171e+00 66 2.29677133e+00 4.04060536e+00 1.63325277e+00 | 2.29677133e+00 4.04060536e+00 1.63325277e+00 67 -3.65555901e-01 -4.58918816e+00 4.10111030e+00 | -3.65555901e-01 -4.58918816e+00 4.10111030e+00 68 -9.89977710e-01 -7.12825512e-01 -7.09408417e+00 | -9.89977710e-01 -7.12825512e-01 -7.09408417e+00 69 -3.26095163e-01 7.01943812e-01 -3.35922195e+00 | -3.26095163e-01 7.01943812e-01 -3.35922195e+00 70 -1.33233710e+00 9.73675634e-01 3.35453145e+00 | -1.33233710e+00 9.73675634e-01 3.35453145e+00 71 4.70711959e+00 -3.04791767e+00 1.00474782e+00 | 4.70711959e+00 -3.04791767e+00 1.00474782e+00 72 -3.84965874e-01 -7.72699064e-01 -7.68691337e+00 | -3.84965874e-01 -7.72699064e-01 -7.68691337e+00 73 1.80874480e+00 3.42158115e-01 -7.62320596e+00 | 1.80874480e+00 3.42158115e-01 -7.62320596e+00 74 2.26765601e+00 -9.62654134e-02 1.93351142e+00 | 2.26765601e+00 -9.62654134e-02 1.93351142e+00 75 -1.64942956e+00 -3.36202317e+00 4.98527373e+00 | -1.64942956e+00 -3.36202317e+00 4.98527373e+00 76 5.00237507e-01 2.23038418e+00 -8.19549865e+00 | 5.00237507e-01 2.23038418e+00 -8.19549865e+00 77 -1.72627544e+00 -1.38866712e+00 -6.69192031e+00 | -1.72627544e+00 -1.38866712e+00 -6.69192031e+00 78 -1.76544004e+00 -1.73059257e+00 4.59683812e+00 | -1.76544004e+00 -1.73059257e+00 4.59683812e+00 79 3.18050103e-02 -1.29549928e+00 7.20623713e+00 | 3.18050103e-02 -1.29549928e+00 7.20623713e+00 80 3.04374562e+00 -3.82251581e+00 -4.50362135e+00 | 3.04374562e+00 -3.82251581e+00 -4.50362135e+00 81 -2.25523922e+00 -1.65946123e+00 -5.62797910e+00 | -2.25523922e+00 -1.65946123e+00 -5.62797910e+00 82 2.44877947e+00 -3.16574062e+00 1.40431418e+00 | 2.44877947e+00 -3.16574062e+00 1.40431418e+00 83 -1.82049431e+00 3.45739127e+00 1.02204005e+01 | -1.82049431e+00 3.45739127e+00 1.02204005e+01 84 -3.29547080e+00 -2.42151336e+00 -2.70465902e+00 | -3.29547080e+00 -2.42151336e+00 -2.70465902e+00 85 -4.76248902e+00 2.34340245e+00 -1.28607748e+00 | -4.76248902e+00 2.34340245e+00 -1.28607748e+00 86 -5.41433406e+00 4.31003688e-01 2.89870139e+00 | -5.41433406e+00 4.31003688e-01 2.89870139e+00 87 3.19206817e+00 -4.72361464e-01 4.29989010e+00 | 3.19206817e+00 -4.72361464e-01 4.29989010e+00 88 -6.62208232e+00 3.08095544e+00 -1.18486087e+00 | -6.62208232e+00 3.08095544e+00 -1.18486087e+00 89 3.70462997e+00 4.43079925e+00 2.76721356e+00 | 3.70462997e+00 4.43079925e+00 2.76721356e+00 90 -2.86967791e+00 1.80529029e+00 7.21479347e+00 | -2.86967791e+00 1.80529029e+00 7.21479347e+00 91 7.80001666e-02 1.55185009e+00 6.82818575e+00 | 7.80001666e-02 1.55185009e+00 6.82818575e+00 92 4.79021832e+00 -1.92604434e+00 -5.00679009e+00 | 4.79021832e+00 -1.92604434e+00 -5.00679009e+00 93 3.48797560e-01 1.05489410e+00 -2.27901872e+00 | 3.48797560e-01 1.05489410e+00 -2.27901872e+00 94 3.95851929e+00 -5.11454504e+00 7.97567873e+00 | 3.95851929e+00 -5.11454504e+00 7.97567873e+00 95 -1.25040197e+00 4.83799537e+00 4.45281742e+00 | -1.25040197e+00 4.83799537e+00 4.45281742e+00 96 5.56970854e+00 2.61063721e+00 -7.11058511e+00 | 5.56970854e+00 2.61063721e+00 -7.11058511e+00 97 -1.91653495e+00 1.68487358e+00 -6.52306171e+00 | -1.91653495e+00 1.68487358e+00 -6.52306171e+00 98 2.29677133e+00 4.04060536e+00 1.63325277e+00 | 2.29677133e+00 4.04060536e+00 1.63325277e+00 99 -3.65555901e-01 -4.58918816e+00 4.10111030e+00 | -3.65555901e-01 -4.58918816e+00 4.10111030e+00 100 -9.89977710e-01 -7.12825512e-01 -7.09408417e+00 | -9.89977710e-01 -7.12825512e-01 -7.09408417e+00 101 -3.26095163e-01 7.01943812e-01 -3.35922195e+00 | -3.26095163e-01 7.01943812e-01 -3.35922195e+00 102 -1.33233710e+00 9.73675634e-01 3.35453145e+00 | -1.33233710e+00 9.73675634e-01 3.35453145e+00 103 4.70711959e+00 -3.04791767e+00 1.00474782e+00 | 4.70711959e+00 -3.04791767e+00 1.00474782e+00 104 -3.84965874e-01 -7.72699064e-01 -7.68691337e+00 | -3.84965874e-01 -7.72699064e-01 -7.68691337e+00 105 1.80874480e+00 3.42158115e-01 -7.62320596e+00 | 1.80874480e+00 3.42158115e-01 -7.62320596e+00 106 2.26765601e+00 -9.62654134e-02 1.93351142e+00 | 2.26765601e+00 -9.62654134e-02 1.93351142e+00 107 -1.64942956e+00 -3.36202317e+00 4.98527373e+00 | -1.64942956e+00 -3.36202317e+00 4.98527373e+00 108 5.00237507e-01 2.23038418e+00 -8.19549865e+00 | 5.00237507e-01 2.23038418e+00 -8.19549865e+00 109 -1.72627544e+00 -1.38866712e+00 -6.69192031e+00 | -1.72627544e+00 -1.38866712e+00 -6.69192031e+00 110 -1.76544004e+00 -1.73059257e+00 4.59683812e+00 | -1.76544004e+00 -1.73059257e+00 4.59683812e+00 111 3.18050103e-02 -1.29549928e+00 7.20623713e+00 | 3.18050103e-02 -1.29549928e+00 7.20623713e+00 112 3.04374562e+00 -3.82251581e+00 -4.50362135e+00 | 3.04374562e+00 -3.82251581e+00 -4.50362135e+00 113 -2.25523922e+00 -1.65946123e+00 -5.62797910e+00 | -2.25523922e+00 -1.65946123e+00 -5.62797910e+00 114 2.44877947e+00 -3.16574062e+00 1.40431418e+00 | 2.44877947e+00 -3.16574062e+00 1.40431418e+00 115 -1.82049431e+00 3.45739127e+00 1.02204005e+01 | -1.82049431e+00 3.45739127e+00 1.02204005e+01 116 -3.29547080e+00 -2.42151336e+00 -2.70465902e+00 | -3.29547080e+00 -2.42151336e+00 -2.70465902e+00 117 -4.76248902e+00 2.34340245e+00 -1.28607748e+00 | -4.76248902e+00 2.34340245e+00 -1.28607748e+00 118 -5.41433406e+00 4.31003688e-01 2.89870139e+00 | -5.41433406e+00 4.31003688e-01 2.89870139e+00 119 3.19206817e+00 -4.72361464e-01 4.29989010e+00 | 3.19206817e+00 -4.72361464e-01 4.29989010e+00 120 -6.62208232e+00 3.08095544e+00 -1.18486087e+00 | -6.62208232e+00 3.08095544e+00 -1.18486087e+00 121 3.70462997e+00 4.43079925e+00 2.76721356e+00 | 3.70462997e+00 4.43079925e+00 2.76721356e+00 122 -2.86967791e+00 1.80529029e+00 7.21479347e+00 | -2.86967791e+00 1.80529029e+00 7.21479347e+00 123 7.80001666e-02 1.55185009e+00 6.82818575e+00 | 7.80001666e-02 1.55185009e+00 6.82818575e+00 124 4.79021832e+00 -1.92604434e+00 -5.00679009e+00 | 4.79021832e+00 -1.92604434e+00 -5.00679009e+00 125 3.48797560e-01 1.05489410e+00 -2.27901872e+00 | 3.48797560e-01 1.05489410e+00 -2.27901872e+00 126 3.95851929e+00 -5.11454504e+00 7.97567873e+00 | 3.95851929e+00 -5.11454504e+00 7.97567873e+00 127 -1.25040197e+00 4.83799537e+00 4.45281742e+00 | -1.25040197e+00 4.83799537e+00 4.45281742e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Cr Cu Fe Ni, PBC = TFT (Configuration in file "config-CoCrCuFeNi-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)) = -86.00117772320226 2^p V(r_1,...,r_N) = -86.00117772320095 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 -5.12016815e+00 -4.05037110e+00 -2.28656511e+00 | -5.12016815e+00 -4.05037110e+00 -2.28656511e+00 1 3.58328301e+00 6.26305405e+00 2.76915036e+00 | 3.58328301e+00 6.26305405e+00 2.76915036e+00 2 3.07853422e+00 -5.59714508e+00 2.10782724e+00 | 3.07853422e+00 -5.59714508e+00 2.10782724e+00 3 1.38536428e+00 4.82746890e+00 -2.79113407e+00 | 1.38536428e+00 4.82746890e+00 -2.79113407e+00 4 5.77841494e+00 -2.84364102e+00 5.82001895e+00 | 5.77841494e+00 -2.84364102e+00 5.82001895e+00 5 1.63740022e+00 -1.36733683e+01 -3.69432045e-01 | 1.63740022e+00 -1.36733683e+01 -3.69432045e-01 6 -4.54197374e+00 -6.44304502e+00 -3.89693037e+00 | -4.54197374e+00 -6.44304502e+00 -3.89693037e+00 7 -1.65275576e+00 -3.03535891e+00 -3.39961885e+00 | -1.65275576e+00 -3.03535891e+00 -3.39961885e+00 8 9.26017363e-01 -2.96492859e+00 1.77432546e+00 | 9.26017363e-01 -2.96492859e+00 1.77432546e+00 9 8.42111818e+00 -8.26313966e-02 4.37427985e-03 | 8.42111818e+00 -8.26313966e-02 4.37427985e-03 10 7.92873996e-01 -3.53805267e-01 -1.65341284e+01 | 7.92873996e-01 -3.53805267e-01 -1.65341284e+01 11 -1.38774220e+00 2.59242435e+00 7.71099650e+00 | -1.38774220e+00 2.59242435e+00 7.71099650e+00 12 -7.27261879e+00 5.00597994e+00 1.73396818e+00 | -7.27261879e+00 5.00597994e+00 1.73396818e+00 13 -1.65409283e+00 4.43201551e+00 2.33058332e+00 | -1.65409283e+00 4.43201551e+00 2.33058332e+00 14 4.70960651e+00 9.22072176e+00 -4.83762217e+00 | 4.70960651e+00 9.22072176e+00 -4.83762217e+00 15 -1.86229179e+00 6.51699600e+00 -2.12125915e+00 | -1.86229179e+00 6.51699600e+00 -2.12125915e+00 16 -5.44735442e-02 -4.99616426e+00 2.76841695e+00 | -5.44735442e-02 -4.99616426e+00 2.76841695e+00 17 -3.26514618e+00 -3.82689916e+00 1.75281197e+00 | -3.26514618e+00 -3.82689916e+00 1.75281197e+00 18 -4.06870455e+00 -7.38976047e+00 -1.55477569e+00 | -4.06870455e+00 -7.38976047e+00 -1.55477569e+00 19 -4.48957650e+00 3.51308444e+00 1.27443710e+00 | -4.48957650e+00 3.51308444e+00 1.27443710e+00 20 -2.65754211e+00 -4.78676060e+00 -2.90017186e+00 | -2.65754211e+00 -4.78676060e+00 -2.90017186e+00 21 2.34484129e+00 2.18417908e+00 5.52753179e+00 | 2.34484129e+00 2.18417908e+00 5.52753179e+00 22 1.61610121e+00 -1.94331795e+00 3.30311352e+00 | 1.61610121e+00 -1.94331795e+00 3.30311352e+00 23 6.14506423e+00 4.37281682e-01 4.58643599e+00 | 6.14506423e+00 4.37281682e-01 4.58643599e+00 24 -6.14423704e+00 -3.88514530e+00 -1.34976985e+00 | -6.14423704e+00 -3.88514530e+00 -1.34976985e+00 25 -2.05642286e+00 6.78106373e+00 -1.85538447e+00 | -2.05642286e+00 6.78106373e+00 -1.85538447e+00 26 3.95881955e+00 9.09156659e-01 7.75941688e+00 | 3.95881955e+00 9.09156659e-01 7.75941688e+00 27 5.66177372e-01 6.95910189e+00 2.29087376e-01 | 5.66177372e-01 6.95910189e+00 2.29087376e-01 28 -1.40943166e+00 1.62095550e+00 -1.14675801e+00 | -1.40943166e+00 1.62095550e+00 -1.14675801e+00 29 4.67831955e-01 3.49050427e+00 -1.94313569e+00 | 4.67831955e-01 3.49050427e+00 -1.94313569e+00 30 1.42516102e+00 -5.88632098e+00 -5.52548628e+00 | 1.42516102e+00 -5.88632098e+00 -5.52548628e+00 31 8.00568354e-01 7.00467563e+00 1.05967618e+00 | 8.00568354e-01 7.00467563e+00 1.05967618e+00 32 -5.12016815e+00 -4.05037110e+00 -2.28656511e+00 | -5.12016815e+00 -4.05037110e+00 -2.28656511e+00 33 3.58328301e+00 6.26305405e+00 2.76915036e+00 | 3.58328301e+00 6.26305405e+00 2.76915036e+00 34 3.07853422e+00 -5.59714508e+00 2.10782724e+00 | 3.07853422e+00 -5.59714508e+00 2.10782724e+00 35 1.38536428e+00 4.82746890e+00 -2.79113407e+00 | 1.38536428e+00 4.82746890e+00 -2.79113407e+00 36 5.77841494e+00 -2.84364102e+00 5.82001895e+00 | 5.77841494e+00 -2.84364102e+00 5.82001895e+00 37 1.63740022e+00 -1.36733683e+01 -3.69432045e-01 | 1.63740022e+00 -1.36733683e+01 -3.69432045e-01 38 -4.54197374e+00 -6.44304502e+00 -3.89693037e+00 | -4.54197374e+00 -6.44304502e+00 -3.89693037e+00 39 -1.65275576e+00 -3.03535891e+00 -3.39961885e+00 | -1.65275576e+00 -3.03535891e+00 -3.39961885e+00 40 9.26017363e-01 -2.96492859e+00 1.77432546e+00 | 9.26017363e-01 -2.96492859e+00 1.77432546e+00 41 8.42111818e+00 -8.26313966e-02 4.37427985e-03 | 8.42111818e+00 -8.26313966e-02 4.37427985e-03 42 7.92873996e-01 -3.53805267e-01 -1.65341284e+01 | 7.92873996e-01 -3.53805267e-01 -1.65341284e+01 43 -1.38774220e+00 2.59242435e+00 7.71099650e+00 | -1.38774220e+00 2.59242435e+00 7.71099650e+00 44 -7.27261879e+00 5.00597994e+00 1.73396818e+00 | -7.27261879e+00 5.00597994e+00 1.73396818e+00 45 -1.65409283e+00 4.43201551e+00 2.33058332e+00 | -1.65409283e+00 4.43201551e+00 2.33058332e+00 46 4.70960651e+00 9.22072176e+00 -4.83762217e+00 | 4.70960651e+00 9.22072176e+00 -4.83762217e+00 47 -1.86229179e+00 6.51699600e+00 -2.12125915e+00 | -1.86229179e+00 6.51699600e+00 -2.12125915e+00 48 -5.44735442e-02 -4.99616426e+00 2.76841695e+00 | -5.44735442e-02 -4.99616426e+00 2.76841695e+00 49 -3.26514618e+00 -3.82689916e+00 1.75281197e+00 | -3.26514618e+00 -3.82689916e+00 1.75281197e+00 50 -4.06870455e+00 -7.38976047e+00 -1.55477569e+00 | -4.06870455e+00 -7.38976047e+00 -1.55477569e+00 51 -4.48957650e+00 3.51308444e+00 1.27443710e+00 | -4.48957650e+00 3.51308444e+00 1.27443710e+00 52 -2.65754211e+00 -4.78676060e+00 -2.90017186e+00 | -2.65754211e+00 -4.78676060e+00 -2.90017186e+00 53 2.34484129e+00 2.18417908e+00 5.52753179e+00 | 2.34484129e+00 2.18417908e+00 5.52753179e+00 54 1.61610121e+00 -1.94331795e+00 3.30311352e+00 | 1.61610121e+00 -1.94331795e+00 3.30311352e+00 55 6.14506423e+00 4.37281682e-01 4.58643599e+00 | 6.14506423e+00 4.37281682e-01 4.58643599e+00 56 -6.14423704e+00 -3.88514530e+00 -1.34976985e+00 | -6.14423704e+00 -3.88514530e+00 -1.34976985e+00 57 -2.05642286e+00 6.78106373e+00 -1.85538447e+00 | -2.05642286e+00 6.78106373e+00 -1.85538447e+00 58 3.95881955e+00 9.09156659e-01 7.75941688e+00 | 3.95881955e+00 9.09156659e-01 7.75941688e+00 59 5.66177372e-01 6.95910189e+00 2.29087376e-01 | 5.66177372e-01 6.95910189e+00 2.29087376e-01 60 -1.40943166e+00 1.62095550e+00 -1.14675801e+00 | -1.40943166e+00 1.62095550e+00 -1.14675801e+00 61 4.67831955e-01 3.49050427e+00 -1.94313569e+00 | 4.67831955e-01 3.49050427e+00 -1.94313569e+00 62 1.42516102e+00 -5.88632098e+00 -5.52548628e+00 | 1.42516102e+00 -5.88632098e+00 -5.52548628e+00 63 8.00568354e-01 7.00467563e+00 1.05967618e+00 | 8.00568354e-01 7.00467563e+00 1.05967618e+00 64 -5.12016815e+00 -4.05037110e+00 -2.28656511e+00 | -5.12016815e+00 -4.05037110e+00 -2.28656511e+00 65 3.58328301e+00 6.26305405e+00 2.76915036e+00 | 3.58328301e+00 6.26305405e+00 2.76915036e+00 66 3.07853422e+00 -5.59714508e+00 2.10782724e+00 | 3.07853422e+00 -5.59714508e+00 2.10782724e+00 67 1.38536428e+00 4.82746890e+00 -2.79113407e+00 | 1.38536428e+00 4.82746890e+00 -2.79113407e+00 68 5.77841494e+00 -2.84364102e+00 5.82001895e+00 | 5.77841494e+00 -2.84364102e+00 5.82001895e+00 69 1.63740022e+00 -1.36733683e+01 -3.69432045e-01 | 1.63740022e+00 -1.36733683e+01 -3.69432045e-01 70 -4.54197374e+00 -6.44304502e+00 -3.89693037e+00 | -4.54197374e+00 -6.44304502e+00 -3.89693037e+00 71 -1.65275576e+00 -3.03535891e+00 -3.39961885e+00 | -1.65275576e+00 -3.03535891e+00 -3.39961885e+00 72 9.26017363e-01 -2.96492859e+00 1.77432546e+00 | 9.26017363e-01 -2.96492859e+00 1.77432546e+00 73 8.42111818e+00 -8.26313966e-02 4.37427985e-03 | 8.42111818e+00 -8.26313966e-02 4.37427985e-03 74 7.92873996e-01 -3.53805267e-01 -1.65341284e+01 | 7.92873996e-01 -3.53805267e-01 -1.65341284e+01 75 -1.38774220e+00 2.59242435e+00 7.71099650e+00 | -1.38774220e+00 2.59242435e+00 7.71099650e+00 76 -7.27261879e+00 5.00597994e+00 1.73396818e+00 | -7.27261879e+00 5.00597994e+00 1.73396818e+00 77 -1.65409283e+00 4.43201551e+00 2.33058332e+00 | -1.65409283e+00 4.43201551e+00 2.33058332e+00 78 4.70960651e+00 9.22072176e+00 -4.83762217e+00 | 4.70960651e+00 9.22072176e+00 -4.83762217e+00 79 -1.86229179e+00 6.51699600e+00 -2.12125915e+00 | -1.86229179e+00 6.51699600e+00 -2.12125915e+00 80 -5.44735442e-02 -4.99616426e+00 2.76841695e+00 | -5.44735442e-02 -4.99616426e+00 2.76841695e+00 81 -3.26514618e+00 -3.82689916e+00 1.75281197e+00 | -3.26514618e+00 -3.82689916e+00 1.75281197e+00 82 -4.06870455e+00 -7.38976047e+00 -1.55477569e+00 | -4.06870455e+00 -7.38976047e+00 -1.55477569e+00 83 -4.48957650e+00 3.51308444e+00 1.27443710e+00 | -4.48957650e+00 3.51308444e+00 1.27443710e+00 84 -2.65754211e+00 -4.78676060e+00 -2.90017186e+00 | -2.65754211e+00 -4.78676060e+00 -2.90017186e+00 85 2.34484129e+00 2.18417908e+00 5.52753179e+00 | 2.34484129e+00 2.18417908e+00 5.52753179e+00 86 1.61610121e+00 -1.94331795e+00 3.30311352e+00 | 1.61610121e+00 -1.94331795e+00 3.30311352e+00 87 6.14506423e+00 4.37281682e-01 4.58643599e+00 | 6.14506423e+00 4.37281682e-01 4.58643599e+00 88 -6.14423704e+00 -3.88514530e+00 -1.34976985e+00 | -6.14423704e+00 -3.88514530e+00 -1.34976985e+00 89 -2.05642286e+00 6.78106373e+00 -1.85538447e+00 | -2.05642286e+00 6.78106373e+00 -1.85538447e+00 90 3.95881955e+00 9.09156659e-01 7.75941688e+00 | 3.95881955e+00 9.09156659e-01 7.75941688e+00 91 5.66177372e-01 6.95910189e+00 2.29087376e-01 | 5.66177372e-01 6.95910189e+00 2.29087376e-01 92 -1.40943166e+00 1.62095550e+00 -1.14675801e+00 | -1.40943166e+00 1.62095550e+00 -1.14675801e+00 93 4.67831955e-01 3.49050427e+00 -1.94313569e+00 | 4.67831955e-01 3.49050427e+00 -1.94313569e+00 94 1.42516102e+00 -5.88632098e+00 -5.52548628e+00 | 1.42516102e+00 -5.88632098e+00 -5.52548628e+00 95 8.00568354e-01 7.00467563e+00 1.05967618e+00 | 8.00568354e-01 7.00467563e+00 1.05967618e+00 96 -5.12016815e+00 -4.05037110e+00 -2.28656511e+00 | -5.12016815e+00 -4.05037110e+00 -2.28656511e+00 97 3.58328301e+00 6.26305405e+00 2.76915036e+00 | 3.58328301e+00 6.26305405e+00 2.76915036e+00 98 3.07853422e+00 -5.59714508e+00 2.10782724e+00 | 3.07853422e+00 -5.59714508e+00 2.10782724e+00 99 1.38536428e+00 4.82746890e+00 -2.79113407e+00 | 1.38536428e+00 4.82746890e+00 -2.79113407e+00 100 5.77841494e+00 -2.84364102e+00 5.82001895e+00 | 5.77841494e+00 -2.84364102e+00 5.82001895e+00 101 1.63740022e+00 -1.36733683e+01 -3.69432045e-01 | 1.63740022e+00 -1.36733683e+01 -3.69432045e-01 102 -4.54197374e+00 -6.44304502e+00 -3.89693037e+00 | -4.54197374e+00 -6.44304502e+00 -3.89693037e+00 103 -1.65275576e+00 -3.03535891e+00 -3.39961885e+00 | -1.65275576e+00 -3.03535891e+00 -3.39961885e+00 104 9.26017363e-01 -2.96492859e+00 1.77432546e+00 | 9.26017363e-01 -2.96492859e+00 1.77432546e+00 105 8.42111818e+00 -8.26313966e-02 4.37427985e-03 | 8.42111818e+00 -8.26313966e-02 4.37427985e-03 106 7.92873996e-01 -3.53805267e-01 -1.65341284e+01 | 7.92873996e-01 -3.53805267e-01 -1.65341284e+01 107 -1.38774220e+00 2.59242435e+00 7.71099650e+00 | -1.38774220e+00 2.59242435e+00 7.71099650e+00 108 -7.27261879e+00 5.00597994e+00 1.73396818e+00 | -7.27261879e+00 5.00597994e+00 1.73396818e+00 109 -1.65409283e+00 4.43201551e+00 2.33058332e+00 | -1.65409283e+00 4.43201551e+00 2.33058332e+00 110 4.70960651e+00 9.22072176e+00 -4.83762217e+00 | 4.70960651e+00 9.22072176e+00 -4.83762217e+00 111 -1.86229179e+00 6.51699600e+00 -2.12125915e+00 | -1.86229179e+00 6.51699600e+00 -2.12125915e+00 112 -5.44735442e-02 -4.99616426e+00 2.76841695e+00 | -5.44735442e-02 -4.99616426e+00 2.76841695e+00 113 -3.26514618e+00 -3.82689916e+00 1.75281197e+00 | -3.26514618e+00 -3.82689916e+00 1.75281197e+00 114 -4.06870455e+00 -7.38976047e+00 -1.55477569e+00 | -4.06870455e+00 -7.38976047e+00 -1.55477569e+00 115 -4.48957650e+00 3.51308444e+00 1.27443710e+00 | -4.48957650e+00 3.51308444e+00 1.27443710e+00 116 -2.65754211e+00 -4.78676060e+00 -2.90017186e+00 | -2.65754211e+00 -4.78676060e+00 -2.90017186e+00 117 2.34484129e+00 2.18417908e+00 5.52753179e+00 | 2.34484129e+00 2.18417908e+00 5.52753179e+00 118 1.61610121e+00 -1.94331795e+00 3.30311352e+00 | 1.61610121e+00 -1.94331795e+00 3.30311352e+00 119 6.14506423e+00 4.37281682e-01 4.58643599e+00 | 6.14506423e+00 4.37281682e-01 4.58643599e+00 120 -6.14423704e+00 -3.88514530e+00 -1.34976985e+00 | -6.14423704e+00 -3.88514530e+00 -1.34976985e+00 121 -2.05642286e+00 6.78106373e+00 -1.85538447e+00 | -2.05642286e+00 6.78106373e+00 -1.85538447e+00 122 3.95881955e+00 9.09156659e-01 7.75941688e+00 | 3.95881955e+00 9.09156659e-01 7.75941688e+00 123 5.66177372e-01 6.95910189e+00 2.29087376e-01 | 5.66177372e-01 6.95910189e+00 2.29087376e-01 124 -1.40943166e+00 1.62095550e+00 -1.14675801e+00 | -1.40943166e+00 1.62095550e+00 -1.14675801e+00 125 4.67831955e-01 3.49050427e+00 -1.94313569e+00 | 4.67831955e-01 3.49050427e+00 -1.94313569e+00 126 1.42516102e+00 -5.88632098e+00 -5.52548628e+00 | 1.42516102e+00 -5.88632098e+00 -5.52548628e+00 127 8.00568354e-01 7.00467563e+00 1.05967618e+00 | 8.00568354e-01 7.00467563e+00 1.05967618e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Cr Cu Fe Ni, PBC = TFF (Configuration in file "config-CoCrCuFeNi-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)) = -31.716856033260274 2^p V(r_1,...,r_N) = -31.716856033260044 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 3.16407342e+00 -3.66842152e+00 -5.82474853e+00 | 3.16407342e+00 -3.66842152e+00 -5.82474853e+00 1 7.61119878e-01 -5.17134155e+00 -9.13601838e+00 | 7.61119878e-01 -5.17134155e+00 -9.13601838e+00 2 -7.76797615e+00 -6.33574986e+00 1.24146116e+00 | -7.76797615e+00 -6.33574986e+00 1.24146116e+00 3 -3.20981402e+00 -4.67482337e-01 1.56808442e+00 | -3.20981402e+00 -4.67482337e-01 1.56808442e+00 4 -1.36680551e+01 -2.29885214e+01 -9.60441496e+00 | -1.36680551e+01 -2.29885214e+01 -9.60441496e+00 5 1.52605897e+01 2.10521997e+01 -5.08363404e+00 | 1.52605897e+01 2.10521997e+01 -5.08363404e+00 6 1.44741140e+00 -6.48856802e+00 1.61035230e+00 | 1.44741140e+00 -6.48856802e+00 1.61035230e+00 7 7.19284703e-01 6.00089727e+00 6.14501768e+00 | 7.19284703e-01 6.00089727e+00 6.14501768e+00 8 -6.02311509e-01 -6.71120769e+00 -7.14360228e+00 | -6.02311509e-01 -6.71120769e+00 -7.14360228e+00 9 6.21205048e-01 3.89265152e+00 -7.23473646e+00 | 6.21205048e-01 3.89265152e+00 -7.23473646e+00 10 4.22623943e+00 1.22001069e-02 5.49215102e+00 | 4.22623943e+00 1.22001069e-02 5.49215102e+00 11 2.12139838e+00 9.28867961e+00 3.58180195e+00 | 2.12139838e+00 9.28867961e+00 3.58180195e+00 12 2.67075986e-01 -2.23317993e+00 -4.73400044e+00 | 2.67075986e-01 -2.23317993e+00 -4.73400044e+00 13 -3.00346295e+00 7.42352492e+00 -7.08860196e+00 | -3.00346295e+00 7.42352492e+00 -7.08860196e+00 14 -6.06577647e-01 -6.51372776e+00 7.67178659e+00 | -6.06577647e-01 -6.51372776e+00 7.67178659e+00 15 4.86916196e-01 7.20924087e+00 2.83795920e+00 | 4.86916196e-01 7.20924087e+00 2.83795920e+00 16 -2.10219207e+00 -6.99386322e+00 -5.34919907e+00 | -2.10219207e+00 -6.99386322e+00 -5.34919907e+00 17 2.60800699e+00 -4.30133909e+00 -4.91522538e+00 | 2.60800699e+00 -4.30133909e+00 -4.91522538e+00 18 1.16796932e+00 -2.24969875e+00 2.48486727e+00 | 1.16796932e+00 -2.24969875e+00 2.48486727e+00 19 -1.41926426e-01 1.12782961e-01 1.38844724e+01 | -1.41926426e-01 1.12782961e-01 1.38844724e+01 20 -1.14333603e+00 -6.85437369e+00 7.48607363e-01 | -1.14333603e+00 -6.85437369e+00 7.48607363e-01 21 2.26032714e+00 1.51263855e+00 -5.94469969e+00 | 2.26032714e+00 1.51263855e+00 -5.94469969e+00 22 -9.26958745e-01 -3.60620391e+00 2.30577561e+00 | -9.26958745e-01 -3.60620391e+00 2.30577561e+00 23 -1.90935516e+00 1.44643378e+00 7.70372986e+00 | -1.90935516e+00 1.44643378e+00 7.70372986e+00 24 -2.41785811e+00 3.05855516e+00 -3.38225599e+00 | -2.41785811e+00 3.05855516e+00 -3.38225599e+00 25 1.92998843e+00 6.66810291e+00 -3.65519587e+00 | 1.92998843e+00 6.66810291e+00 -3.65519587e+00 26 4.35780148e+00 1.16411764e-01 1.07324249e+01 | 4.35780148e+00 1.16411764e-01 1.07324249e+01 27 2.45847708e-01 6.47064249e+00 6.44112521e+00 | 2.45847708e-01 6.47064249e+00 6.44112521e+00 28 3.00169750e+00 2.90390187e+00 -2.08446837e+00 | 3.00169750e+00 2.90390187e+00 -2.08446837e+00 29 -1.12792297e+00 6.26480016e+00 -2.73408103e+00 | -1.12792297e+00 6.26480016e+00 -2.73408103e+00 30 -3.60116294e+00 -9.90340231e-01 5.46930465e+00 | -3.60116294e+00 -9.90340231e-01 5.46930465e+00 31 -2.41804288e+00 2.14035533e+00 3.99596084e+00 | -2.41804288e+00 2.14035533e+00 3.99596084e+00 32 3.16407342e+00 -3.66842152e+00 -5.82474853e+00 | 3.16407342e+00 -3.66842152e+00 -5.82474853e+00 33 7.61119878e-01 -5.17134155e+00 -9.13601838e+00 | 7.61119878e-01 -5.17134155e+00 -9.13601838e+00 34 -7.76797615e+00 -6.33574986e+00 1.24146116e+00 | -7.76797615e+00 -6.33574986e+00 1.24146116e+00 35 -3.20981402e+00 -4.67482337e-01 1.56808442e+00 | -3.20981402e+00 -4.67482337e-01 1.56808442e+00 36 -1.36680551e+01 -2.29885214e+01 -9.60441496e+00 | -1.36680551e+01 -2.29885214e+01 -9.60441496e+00 37 1.52605897e+01 2.10521997e+01 -5.08363404e+00 | 1.52605897e+01 2.10521997e+01 -5.08363404e+00 38 1.44741140e+00 -6.48856802e+00 1.61035230e+00 | 1.44741140e+00 -6.48856802e+00 1.61035230e+00 39 7.19284703e-01 6.00089727e+00 6.14501768e+00 | 7.19284703e-01 6.00089727e+00 6.14501768e+00 40 -6.02311509e-01 -6.71120769e+00 -7.14360228e+00 | -6.02311509e-01 -6.71120769e+00 -7.14360228e+00 41 6.21205048e-01 3.89265152e+00 -7.23473646e+00 | 6.21205048e-01 3.89265152e+00 -7.23473646e+00 42 4.22623943e+00 1.22001069e-02 5.49215102e+00 | 4.22623943e+00 1.22001069e-02 5.49215102e+00 43 2.12139838e+00 9.28867961e+00 3.58180195e+00 | 2.12139838e+00 9.28867961e+00 3.58180195e+00 44 2.67075986e-01 -2.23317993e+00 -4.73400044e+00 | 2.67075986e-01 -2.23317993e+00 -4.73400044e+00 45 -3.00346295e+00 7.42352492e+00 -7.08860196e+00 | -3.00346295e+00 7.42352492e+00 -7.08860196e+00 46 -6.06577647e-01 -6.51372776e+00 7.67178659e+00 | -6.06577647e-01 -6.51372776e+00 7.67178659e+00 47 4.86916196e-01 7.20924087e+00 2.83795920e+00 | 4.86916196e-01 7.20924087e+00 2.83795920e+00 48 -2.10219207e+00 -6.99386322e+00 -5.34919907e+00 | -2.10219207e+00 -6.99386322e+00 -5.34919907e+00 49 2.60800699e+00 -4.30133909e+00 -4.91522538e+00 | 2.60800699e+00 -4.30133909e+00 -4.91522538e+00 50 1.16796932e+00 -2.24969875e+00 2.48486727e+00 | 1.16796932e+00 -2.24969875e+00 2.48486727e+00 51 -1.41926426e-01 1.12782961e-01 1.38844724e+01 | -1.41926426e-01 1.12782961e-01 1.38844724e+01 52 -1.14333603e+00 -6.85437369e+00 7.48607363e-01 | -1.14333603e+00 -6.85437369e+00 7.48607363e-01 53 2.26032714e+00 1.51263855e+00 -5.94469969e+00 | 2.26032714e+00 1.51263855e+00 -5.94469969e+00 54 -9.26958745e-01 -3.60620391e+00 2.30577561e+00 | -9.26958745e-01 -3.60620391e+00 2.30577561e+00 55 -1.90935516e+00 1.44643378e+00 7.70372986e+00 | -1.90935516e+00 1.44643378e+00 7.70372986e+00 56 -2.41785811e+00 3.05855516e+00 -3.38225599e+00 | -2.41785811e+00 3.05855516e+00 -3.38225599e+00 57 1.92998843e+00 6.66810291e+00 -3.65519587e+00 | 1.92998843e+00 6.66810291e+00 -3.65519587e+00 58 4.35780148e+00 1.16411764e-01 1.07324249e+01 | 4.35780148e+00 1.16411764e-01 1.07324249e+01 59 2.45847708e-01 6.47064249e+00 6.44112521e+00 | 2.45847708e-01 6.47064249e+00 6.44112521e+00 60 3.00169750e+00 2.90390187e+00 -2.08446837e+00 | 3.00169750e+00 2.90390187e+00 -2.08446837e+00 61 -1.12792297e+00 6.26480016e+00 -2.73408103e+00 | -1.12792297e+00 6.26480016e+00 -2.73408103e+00 62 -3.60116294e+00 -9.90340231e-01 5.46930465e+00 | -3.60116294e+00 -9.90340231e-01 5.46930465e+00 63 -2.41804288e+00 2.14035533e+00 3.99596084e+00 | -2.41804288e+00 2.14035533e+00 3.99596084e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Cr Cu Fe Ni, PBC = FTT (Configuration in file "config-CoCrCuFeNi-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)) = -104.25167947383656 2^p V(r_1,...,r_N) = -104.25167947383716 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 -5.07780109e+00 -1.03246922e+00 -3.88208654e-01 | -5.07780109e+00 -1.03246922e+00 -3.88208654e-01 1 3.74198342e+00 5.30164211e-02 5.77740841e+00 | 3.74198342e+00 5.30164211e-02 5.77740841e+00 2 2.33503140e+00 2.14050597e+00 -3.53605848e+00 | 2.33503140e+00 2.14050597e+00 -3.53605848e+00 3 -2.70386216e+00 -3.14613309e+00 -1.73543613e-01 | -2.70386216e+00 -3.14613309e+00 -1.73543613e-01 4 -3.13220943e+00 1.22974137e+00 -4.38915456e+00 | -3.13220943e+00 1.22974137e+00 -4.38915456e+00 5 4.49439013e+00 -2.37119149e+00 -4.65884964e+00 | 4.49439013e+00 -2.37119149e+00 -4.65884964e+00 6 6.66912291e+00 -2.54154109e+00 -2.91769831e+00 | 6.66912291e+00 -2.54154109e+00 -2.91769831e+00 7 -5.32209822e+00 4.11946020e+00 -1.10661236e+00 | -5.32209822e+00 4.11946020e+00 -1.10661236e+00 8 -1.21207125e+01 -2.13225695e+00 5.13784163e+00 | -1.21207125e+01 -2.13225695e+00 5.13784163e+00 9 -2.44437046e+00 3.94964465e+00 -1.17251009e+00 | -2.44437046e+00 3.94964465e+00 -1.17251009e+00 10 7.54601319e+00 2.56141096e-01 3.36905260e+00 | 7.54601319e+00 2.56141096e-01 3.36905260e+00 11 -6.99811921e+00 -3.19164944e+00 -1.76047424e+00 | -6.99811921e+00 -3.19164944e+00 -1.76047424e+00 12 5.06796679e+00 -3.92342459e+00 8.63153787e-01 | 5.06796679e+00 -3.92342459e+00 8.63153787e-01 13 8.14880412e+00 -1.07412969e+00 -8.62174763e-01 | 8.14880412e+00 -1.07412969e+00 -8.62174763e-01 14 7.49337332e+00 1.08270904e+00 2.05603170e+00 | 7.49337332e+00 1.08270904e+00 2.05603170e+00 15 -1.53713262e+00 -3.50240084e+00 4.40242742e+00 | -1.53713262e+00 -3.50240084e+00 4.40242742e+00 16 -1.03281593e+01 5.20184013e+00 8.64846591e+00 | -1.03281593e+01 5.20184013e+00 8.64846591e+00 17 -3.58629426e+00 4.29245084e+00 2.20365792e+00 | -3.58629426e+00 4.29245084e+00 2.20365792e+00 18 1.18836900e+00 -7.20626534e-01 1.72510273e+00 | 1.18836900e+00 -7.20626534e-01 1.72510273e+00 19 -8.15068228e+00 -6.10444878e+00 -2.80798956e+00 | -8.15068228e+00 -6.10444878e+00 -2.80798956e+00 20 6.86635135e-01 -6.53765334e+00 -2.91829228e+00 | 6.86635135e-01 -6.53765334e+00 -2.91829228e+00 21 8.21249164e+00 1.55603128e+00 -2.42358794e+00 | 8.21249164e+00 1.55603128e+00 -2.42358794e+00 22 6.19284411e+00 -2.09128324e+00 2.03018971e+00 | 6.19284411e+00 -2.09128324e+00 2.03018971e+00 23 -3.53965441e+00 5.35682156e+00 4.26095006e+00 | -3.53965441e+00 5.35682156e+00 4.26095006e+00 24 -3.45396109e+00 -2.74071687e+00 -4.05591182e+00 | -3.45396109e+00 -2.74071687e+00 -4.05591182e+00 25 1.59746917e+00 -6.73243070e+00 -1.99721715e+00 | 1.59746917e+00 -6.73243070e+00 -1.99721715e+00 26 8.77894246e+00 2.81014261e+00 -5.35458896e+00 | 8.77894246e+00 2.81014261e+00 -5.35458896e+00 27 -6.12441854e+00 8.39199530e+00 -1.63564381e+00 | -6.12441854e+00 8.39199530e+00 -1.63564381e+00 28 -5.27304563e+00 2.19197000e+00 5.02533854e+00 | -5.27304563e+00 2.19197000e+00 5.02533854e+00 29 2.86555685e+00 4.28611415e+00 -1.75689090e+00 | 2.86555685e+00 4.28611415e+00 -1.75689090e+00 30 3.57122042e+00 1.95532043e+00 3.10440163e+00 | 3.57122042e+00 1.95532043e+00 3.10440163e+00 31 1.20230708e+00 -1.03154918e+00 -4.68861491e+00 | 1.20230708e+00 -1.03154918e+00 -4.68861491e+00 32 -5.07780109e+00 -1.03246922e+00 -3.88208654e-01 | -5.07780109e+00 -1.03246922e+00 -3.88208654e-01 33 3.74198342e+00 5.30164211e-02 5.77740841e+00 | 3.74198342e+00 5.30164211e-02 5.77740841e+00 34 2.33503140e+00 2.14050597e+00 -3.53605848e+00 | 2.33503140e+00 2.14050597e+00 -3.53605848e+00 35 -2.70386216e+00 -3.14613309e+00 -1.73543613e-01 | -2.70386216e+00 -3.14613309e+00 -1.73543613e-01 36 -3.13220943e+00 1.22974137e+00 -4.38915456e+00 | -3.13220943e+00 1.22974137e+00 -4.38915456e+00 37 4.49439013e+00 -2.37119149e+00 -4.65884964e+00 | 4.49439013e+00 -2.37119149e+00 -4.65884964e+00 38 6.66912291e+00 -2.54154109e+00 -2.91769831e+00 | 6.66912291e+00 -2.54154109e+00 -2.91769831e+00 39 -5.32209822e+00 4.11946020e+00 -1.10661236e+00 | -5.32209822e+00 4.11946020e+00 -1.10661236e+00 40 -1.21207125e+01 -2.13225695e+00 5.13784163e+00 | -1.21207125e+01 -2.13225695e+00 5.13784163e+00 41 -2.44437046e+00 3.94964465e+00 -1.17251009e+00 | -2.44437046e+00 3.94964465e+00 -1.17251009e+00 42 7.54601319e+00 2.56141096e-01 3.36905260e+00 | 7.54601319e+00 2.56141096e-01 3.36905260e+00 43 -6.99811921e+00 -3.19164944e+00 -1.76047424e+00 | -6.99811921e+00 -3.19164944e+00 -1.76047424e+00 44 5.06796679e+00 -3.92342459e+00 8.63153787e-01 | 5.06796679e+00 -3.92342459e+00 8.63153787e-01 45 8.14880412e+00 -1.07412969e+00 -8.62174763e-01 | 8.14880412e+00 -1.07412969e+00 -8.62174763e-01 46 7.49337332e+00 1.08270904e+00 2.05603170e+00 | 7.49337332e+00 1.08270904e+00 2.05603170e+00 47 -1.53713262e+00 -3.50240084e+00 4.40242742e+00 | -1.53713262e+00 -3.50240084e+00 4.40242742e+00 48 -1.03281593e+01 5.20184013e+00 8.64846591e+00 | -1.03281593e+01 5.20184013e+00 8.64846591e+00 49 -3.58629426e+00 4.29245084e+00 2.20365792e+00 | -3.58629426e+00 4.29245084e+00 2.20365792e+00 50 1.18836900e+00 -7.20626534e-01 1.72510273e+00 | 1.18836900e+00 -7.20626534e-01 1.72510273e+00 51 -8.15068228e+00 -6.10444878e+00 -2.80798956e+00 | -8.15068228e+00 -6.10444878e+00 -2.80798956e+00 52 6.86635135e-01 -6.53765334e+00 -2.91829228e+00 | 6.86635135e-01 -6.53765334e+00 -2.91829228e+00 53 8.21249164e+00 1.55603128e+00 -2.42358794e+00 | 8.21249164e+00 1.55603128e+00 -2.42358794e+00 54 6.19284411e+00 -2.09128324e+00 2.03018971e+00 | 6.19284411e+00 -2.09128324e+00 2.03018971e+00 55 -3.53965441e+00 5.35682156e+00 4.26095006e+00 | -3.53965441e+00 5.35682156e+00 4.26095006e+00 56 -3.45396109e+00 -2.74071687e+00 -4.05591182e+00 | -3.45396109e+00 -2.74071687e+00 -4.05591182e+00 57 1.59746917e+00 -6.73243070e+00 -1.99721715e+00 | 1.59746917e+00 -6.73243070e+00 -1.99721715e+00 58 8.77894246e+00 2.81014261e+00 -5.35458896e+00 | 8.77894246e+00 2.81014261e+00 -5.35458896e+00 59 -6.12441854e+00 8.39199530e+00 -1.63564381e+00 | -6.12441854e+00 8.39199530e+00 -1.63564381e+00 60 -5.27304563e+00 2.19197000e+00 5.02533854e+00 | -5.27304563e+00 2.19197000e+00 5.02533854e+00 61 2.86555685e+00 4.28611415e+00 -1.75689090e+00 | 2.86555685e+00 4.28611415e+00 -1.75689090e+00 62 3.57122042e+00 1.95532043e+00 3.10440163e+00 | 3.57122042e+00 1.95532043e+00 3.10440163e+00 63 1.20230708e+00 -1.03154918e+00 -4.68861491e+00 | 1.20230708e+00 -1.03154918e+00 -4.68861491e+00 64 -5.07780109e+00 -1.03246922e+00 -3.88208654e-01 | -5.07780109e+00 -1.03246922e+00 -3.88208654e-01 65 3.74198342e+00 5.30164211e-02 5.77740841e+00 | 3.74198342e+00 5.30164211e-02 5.77740841e+00 66 2.33503140e+00 2.14050597e+00 -3.53605848e+00 | 2.33503140e+00 2.14050597e+00 -3.53605848e+00 67 -2.70386216e+00 -3.14613309e+00 -1.73543613e-01 | -2.70386216e+00 -3.14613309e+00 -1.73543613e-01 68 -3.13220943e+00 1.22974137e+00 -4.38915456e+00 | -3.13220943e+00 1.22974137e+00 -4.38915456e+00 69 4.49439013e+00 -2.37119149e+00 -4.65884964e+00 | 4.49439013e+00 -2.37119149e+00 -4.65884964e+00 70 6.66912291e+00 -2.54154109e+00 -2.91769831e+00 | 6.66912291e+00 -2.54154109e+00 -2.91769831e+00 71 -5.32209822e+00 4.11946020e+00 -1.10661236e+00 | -5.32209822e+00 4.11946020e+00 -1.10661236e+00 72 -1.21207125e+01 -2.13225695e+00 5.13784163e+00 | -1.21207125e+01 -2.13225695e+00 5.13784163e+00 73 -2.44437046e+00 3.94964465e+00 -1.17251009e+00 | -2.44437046e+00 3.94964465e+00 -1.17251009e+00 74 7.54601319e+00 2.56141096e-01 3.36905260e+00 | 7.54601319e+00 2.56141096e-01 3.36905260e+00 75 -6.99811921e+00 -3.19164944e+00 -1.76047424e+00 | -6.99811921e+00 -3.19164944e+00 -1.76047424e+00 76 5.06796679e+00 -3.92342459e+00 8.63153787e-01 | 5.06796679e+00 -3.92342459e+00 8.63153787e-01 77 8.14880412e+00 -1.07412969e+00 -8.62174763e-01 | 8.14880412e+00 -1.07412969e+00 -8.62174763e-01 78 7.49337332e+00 1.08270904e+00 2.05603170e+00 | 7.49337332e+00 1.08270904e+00 2.05603170e+00 79 -1.53713262e+00 -3.50240084e+00 4.40242742e+00 | -1.53713262e+00 -3.50240084e+00 4.40242742e+00 80 -1.03281593e+01 5.20184013e+00 8.64846591e+00 | -1.03281593e+01 5.20184013e+00 8.64846591e+00 81 -3.58629426e+00 4.29245084e+00 2.20365792e+00 | -3.58629426e+00 4.29245084e+00 2.20365792e+00 82 1.18836900e+00 -7.20626534e-01 1.72510273e+00 | 1.18836900e+00 -7.20626534e-01 1.72510273e+00 83 -8.15068228e+00 -6.10444878e+00 -2.80798956e+00 | -8.15068228e+00 -6.10444878e+00 -2.80798956e+00 84 6.86635135e-01 -6.53765334e+00 -2.91829228e+00 | 6.86635135e-01 -6.53765334e+00 -2.91829228e+00 85 8.21249164e+00 1.55603128e+00 -2.42358794e+00 | 8.21249164e+00 1.55603128e+00 -2.42358794e+00 86 6.19284411e+00 -2.09128324e+00 2.03018971e+00 | 6.19284411e+00 -2.09128324e+00 2.03018971e+00 87 -3.53965441e+00 5.35682156e+00 4.26095006e+00 | -3.53965441e+00 5.35682156e+00 4.26095006e+00 88 -3.45396109e+00 -2.74071687e+00 -4.05591182e+00 | -3.45396109e+00 -2.74071687e+00 -4.05591182e+00 89 1.59746917e+00 -6.73243070e+00 -1.99721715e+00 | 1.59746917e+00 -6.73243070e+00 -1.99721715e+00 90 8.77894246e+00 2.81014261e+00 -5.35458896e+00 | 8.77894246e+00 2.81014261e+00 -5.35458896e+00 91 -6.12441854e+00 8.39199530e+00 -1.63564381e+00 | -6.12441854e+00 8.39199530e+00 -1.63564381e+00 92 -5.27304563e+00 2.19197000e+00 5.02533854e+00 | -5.27304563e+00 2.19197000e+00 5.02533854e+00 93 2.86555685e+00 4.28611415e+00 -1.75689090e+00 | 2.86555685e+00 4.28611415e+00 -1.75689090e+00 94 3.57122042e+00 1.95532043e+00 3.10440163e+00 | 3.57122042e+00 1.95532043e+00 3.10440163e+00 95 1.20230708e+00 -1.03154918e+00 -4.68861491e+00 | 1.20230708e+00 -1.03154918e+00 -4.68861491e+00 96 -5.07780109e+00 -1.03246922e+00 -3.88208654e-01 | -5.07780109e+00 -1.03246922e+00 -3.88208654e-01 97 3.74198342e+00 5.30164211e-02 5.77740841e+00 | 3.74198342e+00 5.30164211e-02 5.77740841e+00 98 2.33503140e+00 2.14050597e+00 -3.53605848e+00 | 2.33503140e+00 2.14050597e+00 -3.53605848e+00 99 -2.70386216e+00 -3.14613309e+00 -1.73543613e-01 | -2.70386216e+00 -3.14613309e+00 -1.73543613e-01 100 -3.13220943e+00 1.22974137e+00 -4.38915456e+00 | -3.13220943e+00 1.22974137e+00 -4.38915456e+00 101 4.49439013e+00 -2.37119149e+00 -4.65884964e+00 | 4.49439013e+00 -2.37119149e+00 -4.65884964e+00 102 6.66912291e+00 -2.54154109e+00 -2.91769831e+00 | 6.66912291e+00 -2.54154109e+00 -2.91769831e+00 103 -5.32209822e+00 4.11946020e+00 -1.10661236e+00 | -5.32209822e+00 4.11946020e+00 -1.10661236e+00 104 -1.21207125e+01 -2.13225695e+00 5.13784163e+00 | -1.21207125e+01 -2.13225695e+00 5.13784163e+00 105 -2.44437046e+00 3.94964465e+00 -1.17251009e+00 | -2.44437046e+00 3.94964465e+00 -1.17251009e+00 106 7.54601319e+00 2.56141096e-01 3.36905260e+00 | 7.54601319e+00 2.56141096e-01 3.36905260e+00 107 -6.99811921e+00 -3.19164944e+00 -1.76047424e+00 | -6.99811921e+00 -3.19164944e+00 -1.76047424e+00 108 5.06796679e+00 -3.92342459e+00 8.63153787e-01 | 5.06796679e+00 -3.92342459e+00 8.63153787e-01 109 8.14880412e+00 -1.07412969e+00 -8.62174763e-01 | 8.14880412e+00 -1.07412969e+00 -8.62174763e-01 110 7.49337332e+00 1.08270904e+00 2.05603170e+00 | 7.49337332e+00 1.08270904e+00 2.05603170e+00 111 -1.53713262e+00 -3.50240084e+00 4.40242742e+00 | -1.53713262e+00 -3.50240084e+00 4.40242742e+00 112 -1.03281593e+01 5.20184013e+00 8.64846591e+00 | -1.03281593e+01 5.20184013e+00 8.64846591e+00 113 -3.58629426e+00 4.29245084e+00 2.20365792e+00 | -3.58629426e+00 4.29245084e+00 2.20365792e+00 114 1.18836900e+00 -7.20626534e-01 1.72510273e+00 | 1.18836900e+00 -7.20626534e-01 1.72510273e+00 115 -8.15068228e+00 -6.10444878e+00 -2.80798956e+00 | -8.15068228e+00 -6.10444878e+00 -2.80798956e+00 116 6.86635135e-01 -6.53765334e+00 -2.91829228e+00 | 6.86635135e-01 -6.53765334e+00 -2.91829228e+00 117 8.21249164e+00 1.55603128e+00 -2.42358794e+00 | 8.21249164e+00 1.55603128e+00 -2.42358794e+00 118 6.19284411e+00 -2.09128324e+00 2.03018971e+00 | 6.19284411e+00 -2.09128324e+00 2.03018971e+00 119 -3.53965441e+00 5.35682156e+00 4.26095006e+00 | -3.53965441e+00 5.35682156e+00 4.26095006e+00 120 -3.45396109e+00 -2.74071687e+00 -4.05591182e+00 | -3.45396109e+00 -2.74071687e+00 -4.05591182e+00 121 1.59746917e+00 -6.73243070e+00 -1.99721715e+00 | 1.59746917e+00 -6.73243070e+00 -1.99721715e+00 122 8.77894246e+00 2.81014261e+00 -5.35458896e+00 | 8.77894246e+00 2.81014261e+00 -5.35458896e+00 123 -6.12441854e+00 8.39199530e+00 -1.63564381e+00 | -6.12441854e+00 8.39199530e+00 -1.63564381e+00 124 -5.27304563e+00 2.19197000e+00 5.02533854e+00 | -5.27304563e+00 2.19197000e+00 5.02533854e+00 125 2.86555685e+00 4.28611415e+00 -1.75689090e+00 | 2.86555685e+00 4.28611415e+00 -1.75689090e+00 126 3.57122042e+00 1.95532043e+00 3.10440163e+00 | 3.57122042e+00 1.95532043e+00 3.10440163e+00 127 1.20230708e+00 -1.03154918e+00 -4.68861491e+00 | 1.20230708e+00 -1.03154918e+00 -4.68861491e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Cr Cu Fe Ni, PBC = FTF (Configuration in file "config-CoCrCuFeNi-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)) = -56.42915636197362 2^p V(r_1,...,r_N) = -56.429156361973575 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 -5.62352356e+00 3.51546815e-01 -5.83696840e+00 | -5.62352356e+00 3.51546815e-01 -5.83696840e+00 1 4.91186151e+00 6.96026290e-01 -8.09319685e+00 | 4.91186151e+00 6.96026290e-01 -8.09319685e+00 2 6.19774484e+00 5.70913683e+00 5.24153008e+00 | 6.19774484e+00 5.70913683e+00 5.24153008e+00 3 -2.98868303e+00 6.94038689e-01 2.97356756e+00 | -2.98868303e+00 6.94038689e-01 2.97356756e+00 4 7.79530531e-01 6.93892317e+00 -3.80777675e+00 | 7.79530531e-01 6.93892317e+00 -3.80777675e+00 5 3.14734246e+00 -2.30988925e+00 -4.84883178e+00 | 3.14734246e+00 -2.30988925e+00 -4.84883178e+00 6 5.66425801e+00 5.62374147e-01 -1.30771006e+00 | 5.66425801e+00 5.62374147e-01 -1.30771006e+00 7 -5.09617686e+00 -2.15427596e+00 -1.39217596e+00 | -5.09617686e+00 -2.15427596e+00 -1.39217596e+00 8 -4.18659075e+00 3.51304811e+00 -3.48638902e+00 | -4.18659075e+00 3.51304811e+00 -3.48638902e+00 9 1.49923077e+00 -7.24630561e+00 -6.88014528e+00 | 1.49923077e+00 -7.24630561e+00 -6.88014528e+00 10 -4.85107432e+00 -6.55239129e-01 2.14871054e+00 | -4.85107432e+00 -6.55239129e-01 2.14871054e+00 11 -5.43785126e+00 -6.12310519e+00 1.43124772e-01 | -5.43785126e+00 -6.12310519e+00 1.43124772e-01 12 1.23759662e-01 -9.80926554e-01 -3.86601990e+00 | 1.23759662e-01 -9.80926554e-01 -3.86601990e+00 13 6.49366349e+00 -2.67584039e-01 -6.67686743e+00 | 6.49366349e+00 -2.67584039e-01 -6.67686743e+00 14 4.29460309e+00 5.13382581e-01 -8.99948752e-01 | 4.29460309e+00 5.13382581e-01 -8.99948752e-01 15 -1.41046136e+00 2.87904491e+00 1.33943677e+00 | -1.41046136e+00 2.87904491e+00 1.33943677e+00 16 -8.93726804e+00 -4.07296845e+00 3.88496421e+00 | -8.93726804e+00 -4.07296845e+00 3.88496421e+00 17 3.50996285e+00 -4.10311019e+00 -2.17180633e+00 | 3.50996285e+00 -4.10311019e+00 -2.17180633e+00 18 4.01676617e+00 -3.31291226e+00 4.18958781e+00 | 4.01676617e+00 -3.31291226e+00 4.18958781e+00 19 -7.26388548e+00 1.78107262e+00 4.57826216e+00 | -7.26388548e+00 1.78107262e+00 4.57826216e+00 20 -3.53215587e+00 7.16517507e-01 -1.78634956e+00 | -3.53215587e+00 7.16517507e-01 -1.78634956e+00 21 6.68515211e+00 1.77035632e+00 1.22526211e+00 | 6.68515211e+00 1.77035632e+00 1.22526211e+00 22 4.21615039e+00 -4.74356265e+00 4.12291887e+00 | 4.21615039e+00 -4.74356265e+00 4.12291887e+00 23 1.43436775e-01 3.80280245e+00 4.68956850e+00 | 1.43436775e-01 3.80280245e+00 4.68956850e+00 24 -7.98644053e+00 3.61545834e+00 -2.70959285e+00 | -7.98644053e+00 3.61545834e+00 -2.70959285e+00 25 -1.17102210e+00 1.51789901e+00 1.48350515e+00 | -1.17102210e+00 1.51789901e+00 1.48350515e+00 26 4.80993732e+00 -1.32633642e+00 5.17998046e+00 | 4.80993732e+00 -1.32633642e+00 5.17998046e+00 27 -3.12836394e+00 2.78850618e+00 2.45424783e+00 | -3.12836394e+00 2.78850618e+00 2.45424783e+00 28 5.41158585e-01 -4.27998541e+00 4.12534282e+00 | 5.41158585e-01 -4.27998541e+00 4.12534282e+00 29 3.43691685e+00 -1.88371425e-01 8.07410197e-02 | 3.43691685e+00 -1.88371425e-01 8.07410197e-02 30 2.07190501e+00 -7.50804812e-01 3.86707756e+00 | 2.07190501e+00 -7.50804812e-01 3.86707756e+00 31 -9.29883317e-01 4.66524336e+00 2.03595067e+00 | -9.29883317e-01 4.66524336e+00 2.03595067e+00 32 -5.62352356e+00 3.51546815e-01 -5.83696840e+00 | -5.62352356e+00 3.51546815e-01 -5.83696840e+00 33 4.91186151e+00 6.96026290e-01 -8.09319685e+00 | 4.91186151e+00 6.96026290e-01 -8.09319685e+00 34 6.19774484e+00 5.70913683e+00 5.24153008e+00 | 6.19774484e+00 5.70913683e+00 5.24153008e+00 35 -2.98868303e+00 6.94038689e-01 2.97356756e+00 | -2.98868303e+00 6.94038689e-01 2.97356756e+00 36 7.79530531e-01 6.93892317e+00 -3.80777675e+00 | 7.79530531e-01 6.93892317e+00 -3.80777675e+00 37 3.14734246e+00 -2.30988925e+00 -4.84883178e+00 | 3.14734246e+00 -2.30988925e+00 -4.84883178e+00 38 5.66425801e+00 5.62374147e-01 -1.30771006e+00 | 5.66425801e+00 5.62374147e-01 -1.30771006e+00 39 -5.09617686e+00 -2.15427596e+00 -1.39217596e+00 | -5.09617686e+00 -2.15427596e+00 -1.39217596e+00 40 -4.18659075e+00 3.51304811e+00 -3.48638902e+00 | -4.18659075e+00 3.51304811e+00 -3.48638902e+00 41 1.49923077e+00 -7.24630561e+00 -6.88014528e+00 | 1.49923077e+00 -7.24630561e+00 -6.88014528e+00 42 -4.85107432e+00 -6.55239129e-01 2.14871054e+00 | -4.85107432e+00 -6.55239129e-01 2.14871054e+00 43 -5.43785126e+00 -6.12310519e+00 1.43124772e-01 | -5.43785126e+00 -6.12310519e+00 1.43124772e-01 44 1.23759662e-01 -9.80926554e-01 -3.86601990e+00 | 1.23759662e-01 -9.80926554e-01 -3.86601990e+00 45 6.49366349e+00 -2.67584039e-01 -6.67686743e+00 | 6.49366349e+00 -2.67584039e-01 -6.67686743e+00 46 4.29460309e+00 5.13382581e-01 -8.99948752e-01 | 4.29460309e+00 5.13382581e-01 -8.99948752e-01 47 -1.41046136e+00 2.87904491e+00 1.33943677e+00 | -1.41046136e+00 2.87904491e+00 1.33943677e+00 48 -8.93726804e+00 -4.07296845e+00 3.88496421e+00 | -8.93726804e+00 -4.07296845e+00 3.88496421e+00 49 3.50996285e+00 -4.10311019e+00 -2.17180633e+00 | 3.50996285e+00 -4.10311019e+00 -2.17180633e+00 50 4.01676617e+00 -3.31291226e+00 4.18958781e+00 | 4.01676617e+00 -3.31291226e+00 4.18958781e+00 51 -7.26388548e+00 1.78107262e+00 4.57826216e+00 | -7.26388548e+00 1.78107262e+00 4.57826216e+00 52 -3.53215587e+00 7.16517507e-01 -1.78634956e+00 | -3.53215587e+00 7.16517507e-01 -1.78634956e+00 53 6.68515211e+00 1.77035632e+00 1.22526211e+00 | 6.68515211e+00 1.77035632e+00 1.22526211e+00 54 4.21615039e+00 -4.74356265e+00 4.12291887e+00 | 4.21615039e+00 -4.74356265e+00 4.12291887e+00 55 1.43436775e-01 3.80280245e+00 4.68956850e+00 | 1.43436775e-01 3.80280245e+00 4.68956850e+00 56 -7.98644053e+00 3.61545834e+00 -2.70959285e+00 | -7.98644053e+00 3.61545834e+00 -2.70959285e+00 57 -1.17102210e+00 1.51789901e+00 1.48350515e+00 | -1.17102210e+00 1.51789901e+00 1.48350515e+00 58 4.80993732e+00 -1.32633642e+00 5.17998046e+00 | 4.80993732e+00 -1.32633642e+00 5.17998046e+00 59 -3.12836394e+00 2.78850618e+00 2.45424783e+00 | -3.12836394e+00 2.78850618e+00 2.45424783e+00 60 5.41158585e-01 -4.27998541e+00 4.12534282e+00 | 5.41158585e-01 -4.27998541e+00 4.12534282e+00 61 3.43691685e+00 -1.88371425e-01 8.07410197e-02 | 3.43691685e+00 -1.88371425e-01 8.07410197e-02 62 2.07190501e+00 -7.50804812e-01 3.86707756e+00 | 2.07190501e+00 -7.50804812e-01 3.86707756e+00 63 -9.29883317e-01 4.66524336e+00 2.03595067e+00 | -9.29883317e-01 4.66524336e+00 2.03595067e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Cr Cu Fe Ni, PBC = FFT (Configuration in file "config-CoCrCuFeNi-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)) = -42.12996965800212 2^p V(r_1,...,r_N) = -42.12996965800212 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 -6.07938293e+00 -2.15470803e+00 2.29887107e-01 | -6.07938293e+00 -2.15470803e+00 2.29887107e-01 1 4.60304848e+00 3.02278176e+00 1.83767374e+00 | 4.60304848e+00 3.02278176e+00 1.83767374e+00 2 4.78684780e+00 -8.02056277e+00 4.69633438e+00 | 4.78684780e+00 -8.02056277e+00 4.69633438e+00 3 -1.01797294e+01 5.09153158e+00 -3.76597888e+00 | -1.01797294e+01 5.09153158e+00 -3.76597888e+00 4 -1.22749824e+00 -7.73729872e+00 -3.69056844e+00 | -1.22749824e+00 -7.73729872e+00 -3.69056844e+00 5 3.61505195e+00 4.09803302e+00 1.00281882e+00 | 3.61505195e+00 4.09803302e+00 1.00281882e+00 6 2.35245914e+00 -3.56624141e+00 -6.02232506e+00 | 2.35245914e+00 -3.56624141e+00 -6.02232506e+00 7 2.52156796e+00 3.07196143e+00 -3.49755844e+00 | 2.52156796e+00 3.07196143e+00 -3.49755844e+00 8 -7.43861564e+00 -6.08647536e+00 8.17476859e-01 | -7.43861564e+00 -6.08647536e+00 8.17476859e-01 9 -4.35320854e-01 4.50254290e+00 -1.44887005e+00 | -4.35320854e-01 4.50254290e+00 -1.44887005e+00 10 8.19491183e-01 -1.24752127e+00 -7.47814374e-01 | 8.19491183e-01 -1.24752127e+00 -7.47814374e-01 11 -2.34064494e+00 6.81617453e+00 -9.54790984e-01 | -2.34064494e+00 6.81617453e+00 -9.54790984e-01 12 -4.30376182e+00 -7.79917574e+00 3.32344858e+00 | -4.30376182e+00 -7.79917574e+00 3.32344858e+00 13 9.21613804e+00 7.14978906e+00 2.30662219e+00 | 9.21613804e+00 7.14978906e+00 2.30662219e+00 14 1.94629991e+00 1.95138444e+00 -3.44070974e+00 | 1.94629991e+00 1.95138444e+00 -3.44070974e+00 15 -7.05242759e-01 6.69521899e+00 5.00450525e+00 | -7.05242759e-01 6.69521899e+00 5.00450525e+00 16 -6.66106270e+00 -7.10227906e+00 4.26741904e-01 | -6.66106270e+00 -7.10227906e+00 4.26741904e-01 17 3.79337406e+00 1.59991439e-01 8.73288595e-01 | 3.79337406e+00 1.59991439e-01 8.73288595e-01 18 6.22636248e+00 -7.44283920e+00 2.40647909e-01 | 6.22636248e+00 -7.44283920e+00 2.40647909e-01 19 -1.06110926e+01 1.76536752e+00 2.27169118e+00 | -1.06110926e+01 1.76536752e+00 2.27169118e+00 20 -7.21228515e+00 -7.35840318e+00 1.15769461e+00 | -7.21228515e+00 -7.35840318e+00 1.15769461e+00 21 7.33932743e+00 4.53406165e+00 9.64226065e-01 | 7.33932743e+00 4.53406165e+00 9.64226065e-01 22 6.02636111e+00 -5.33420446e+00 6.84635620e+00 | 6.02636111e+00 -5.33420446e+00 6.84635620e+00 23 -2.96830036e+00 4.01068845e+00 1.83400664e+00 | -2.96830036e+00 4.01068845e+00 1.83400664e+00 24 -7.27029702e+00 -4.03601470e+00 -2.16568461e+00 | -7.27029702e+00 -4.03601470e+00 -2.16568461e+00 25 1.56275220e+00 7.84736770e+00 -3.01507328e-01 | 1.56275220e+00 7.84736770e+00 -3.01507328e-01 26 4.82747423e+00 -8.99588847e-01 2.51075006e+00 | 4.82747423e+00 -8.99588847e-01 2.51075006e+00 27 -5.77064205e+00 5.80926831e+00 2.32458043e-01 | -5.77064205e+00 5.80926831e+00 2.32458043e-01 28 3.79217389e+00 -4.03525165e+00 -3.24139338e+00 | 3.79217389e+00 -4.03525165e+00 -3.24139338e+00 29 4.71841374e+00 4.98155221e+00 -1.50523378e+00 | 4.71841374e+00 4.98155221e+00 -1.50523378e+00 30 7.49251710e+00 -4.17575421e+00 -2.60371339e+00 | 7.49251710e+00 -4.17575421e+00 -2.60371339e+00 31 -2.43578429e+00 5.48860363e+00 -3.19047969e+00 | -2.43578429e+00 5.48860363e+00 -3.19047969e+00 32 -6.07938293e+00 -2.15470803e+00 2.29887107e-01 | -6.07938293e+00 -2.15470803e+00 2.29887107e-01 33 4.60304848e+00 3.02278176e+00 1.83767374e+00 | 4.60304848e+00 3.02278176e+00 1.83767374e+00 34 4.78684780e+00 -8.02056277e+00 4.69633438e+00 | 4.78684780e+00 -8.02056277e+00 4.69633438e+00 35 -1.01797294e+01 5.09153158e+00 -3.76597888e+00 | -1.01797294e+01 5.09153158e+00 -3.76597888e+00 36 -1.22749824e+00 -7.73729872e+00 -3.69056844e+00 | -1.22749824e+00 -7.73729872e+00 -3.69056844e+00 37 3.61505195e+00 4.09803302e+00 1.00281882e+00 | 3.61505195e+00 4.09803302e+00 1.00281882e+00 38 2.35245914e+00 -3.56624141e+00 -6.02232506e+00 | 2.35245914e+00 -3.56624141e+00 -6.02232506e+00 39 2.52156796e+00 3.07196143e+00 -3.49755844e+00 | 2.52156796e+00 3.07196143e+00 -3.49755844e+00 40 -7.43861564e+00 -6.08647536e+00 8.17476859e-01 | -7.43861564e+00 -6.08647536e+00 8.17476859e-01 41 -4.35320854e-01 4.50254290e+00 -1.44887005e+00 | -4.35320854e-01 4.50254290e+00 -1.44887005e+00 42 8.19491183e-01 -1.24752127e+00 -7.47814374e-01 | 8.19491183e-01 -1.24752127e+00 -7.47814374e-01 43 -2.34064494e+00 6.81617453e+00 -9.54790984e-01 | -2.34064494e+00 6.81617453e+00 -9.54790984e-01 44 -4.30376182e+00 -7.79917574e+00 3.32344858e+00 | -4.30376182e+00 -7.79917574e+00 3.32344858e+00 45 9.21613804e+00 7.14978906e+00 2.30662219e+00 | 9.21613804e+00 7.14978906e+00 2.30662219e+00 46 1.94629991e+00 1.95138444e+00 -3.44070974e+00 | 1.94629991e+00 1.95138444e+00 -3.44070974e+00 47 -7.05242759e-01 6.69521899e+00 5.00450525e+00 | -7.05242759e-01 6.69521899e+00 5.00450525e+00 48 -6.66106270e+00 -7.10227906e+00 4.26741904e-01 | -6.66106270e+00 -7.10227906e+00 4.26741904e-01 49 3.79337406e+00 1.59991439e-01 8.73288595e-01 | 3.79337406e+00 1.59991439e-01 8.73288595e-01 50 6.22636248e+00 -7.44283920e+00 2.40647909e-01 | 6.22636248e+00 -7.44283920e+00 2.40647909e-01 51 -1.06110926e+01 1.76536752e+00 2.27169118e+00 | -1.06110926e+01 1.76536752e+00 2.27169118e+00 52 -7.21228515e+00 -7.35840318e+00 1.15769461e+00 | -7.21228515e+00 -7.35840318e+00 1.15769461e+00 53 7.33932743e+00 4.53406165e+00 9.64226065e-01 | 7.33932743e+00 4.53406165e+00 9.64226065e-01 54 6.02636111e+00 -5.33420446e+00 6.84635620e+00 | 6.02636111e+00 -5.33420446e+00 6.84635620e+00 55 -2.96830036e+00 4.01068845e+00 1.83400664e+00 | -2.96830036e+00 4.01068845e+00 1.83400664e+00 56 -7.27029702e+00 -4.03601470e+00 -2.16568461e+00 | -7.27029702e+00 -4.03601470e+00 -2.16568461e+00 57 1.56275220e+00 7.84736770e+00 -3.01507328e-01 | 1.56275220e+00 7.84736770e+00 -3.01507328e-01 58 4.82747423e+00 -8.99588847e-01 2.51075006e+00 | 4.82747423e+00 -8.99588847e-01 2.51075006e+00 59 -5.77064205e+00 5.80926831e+00 2.32458043e-01 | -5.77064205e+00 5.80926831e+00 2.32458043e-01 60 3.79217389e+00 -4.03525165e+00 -3.24139338e+00 | 3.79217389e+00 -4.03525165e+00 -3.24139338e+00 61 4.71841374e+00 4.98155221e+00 -1.50523378e+00 | 4.71841374e+00 4.98155221e+00 -1.50523378e+00 62 7.49251710e+00 -4.17575421e+00 -2.60371339e+00 | 7.49251710e+00 -4.17575421e+00 -2.60371339e+00 63 -2.43578429e+00 5.48860363e+00 -3.19047969e+00 | -2.43578429e+00 5.48860363e+00 -3.19047969e+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.