!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Tersoff_LAMMPS_AlbeNordlundNord_2002_GaAs__MO_799020228312_004 Supported species : As Ga random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = As, PBC = TTT (Configuration in file "config-As-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)) = 412.1577684248732 2^p V(r_1,...,r_N) = 412.15776842487406 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 1.83621127e+01 -3.49010926e+01 -1.51073151e+01 | 1.83621127e+01 -3.49010926e+01 -1.51073151e+01 1 -3.38392541e+01 2.22574011e+01 -1.32369237e+01 | -3.38392541e+01 2.22574011e+01 -1.32369237e+01 2 -2.30135216e+00 -1.09889384e+01 -3.54090769e-01 | -2.30135216e+00 -1.09889384e+01 -3.54090769e-01 3 1.77784936e+01 2.36326299e+01 2.86983295e+01 | 1.77784936e+01 2.36326299e+01 2.86983295e+01 4 1.83621127e+01 -3.49010926e+01 -1.51073151e+01 | 1.83621127e+01 -3.49010926e+01 -1.51073151e+01 5 -3.38392541e+01 2.22574011e+01 -1.32369237e+01 | -3.38392541e+01 2.22574011e+01 -1.32369237e+01 6 -2.30135216e+00 -1.09889384e+01 -3.54090769e-01 | -2.30135216e+00 -1.09889384e+01 -3.54090769e-01 7 1.77784936e+01 2.36326299e+01 2.86983295e+01 | 1.77784936e+01 2.36326299e+01 2.86983295e+01 8 1.83621127e+01 -3.49010926e+01 -1.51073151e+01 | 1.83621127e+01 -3.49010926e+01 -1.51073151e+01 9 -3.38392541e+01 2.22574011e+01 -1.32369237e+01 | -3.38392541e+01 2.22574011e+01 -1.32369237e+01 10 -2.30135216e+00 -1.09889384e+01 -3.54090769e-01 | -2.30135216e+00 -1.09889384e+01 -3.54090769e-01 11 1.77784936e+01 2.36326299e+01 2.86983295e+01 | 1.77784936e+01 2.36326299e+01 2.86983295e+01 12 1.83621127e+01 -3.49010926e+01 -1.51073151e+01 | 1.83621127e+01 -3.49010926e+01 -1.51073151e+01 13 -3.38392541e+01 2.22574011e+01 -1.32369237e+01 | -3.38392541e+01 2.22574011e+01 -1.32369237e+01 14 -2.30135216e+00 -1.09889384e+01 -3.54090769e-01 | -2.30135216e+00 -1.09889384e+01 -3.54090769e-01 15 1.77784936e+01 2.36326299e+01 2.86983295e+01 | 1.77784936e+01 2.36326299e+01 2.86983295e+01 16 1.83621127e+01 -3.49010926e+01 -1.51073151e+01 | 1.83621127e+01 -3.49010926e+01 -1.51073151e+01 17 -3.38392541e+01 2.22574011e+01 -1.32369237e+01 | -3.38392541e+01 2.22574011e+01 -1.32369237e+01 18 -2.30135216e+00 -1.09889384e+01 -3.54090769e-01 | -2.30135216e+00 -1.09889384e+01 -3.54090769e-01 19 1.77784936e+01 2.36326299e+01 2.86983295e+01 | 1.77784936e+01 2.36326299e+01 2.86983295e+01 20 1.83621127e+01 -3.49010926e+01 -1.51073151e+01 | 1.83621127e+01 -3.49010926e+01 -1.51073151e+01 21 -3.38392541e+01 2.22574011e+01 -1.32369237e+01 | -3.38392541e+01 2.22574011e+01 -1.32369237e+01 22 -2.30135216e+00 -1.09889384e+01 -3.54090769e-01 | -2.30135216e+00 -1.09889384e+01 -3.54090769e-01 23 1.77784936e+01 2.36326299e+01 2.86983295e+01 | 1.77784936e+01 2.36326299e+01 2.86983295e+01 24 1.83621127e+01 -3.49010926e+01 -1.51073151e+01 | 1.83621127e+01 -3.49010926e+01 -1.51073151e+01 25 -3.38392541e+01 2.22574011e+01 -1.32369237e+01 | -3.38392541e+01 2.22574011e+01 -1.32369237e+01 26 -2.30135216e+00 -1.09889384e+01 -3.54090769e-01 | -2.30135216e+00 -1.09889384e+01 -3.54090769e-01 27 1.77784936e+01 2.36326299e+01 2.86983295e+01 | 1.77784936e+01 2.36326299e+01 2.86983295e+01 28 1.83621127e+01 -3.49010926e+01 -1.51073151e+01 | 1.83621127e+01 -3.49010926e+01 -1.51073151e+01 29 -3.38392541e+01 2.22574011e+01 -1.32369237e+01 | -3.38392541e+01 2.22574011e+01 -1.32369237e+01 30 -2.30135216e+00 -1.09889384e+01 -3.54090769e-01 | -2.30135216e+00 -1.09889384e+01 -3.54090769e-01 31 1.77784936e+01 2.36326299e+01 2.86983295e+01 | 1.77784936e+01 2.36326299e+01 2.86983295e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = As, PBC = TTF (Configuration in file "config-As-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)) = 134.76003284130954 2^p V(r_1,...,r_N) = 134.76003284130982 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 2.34986308e+01 3.21021166e+01 -3.39668905e+01 | 2.34986308e+01 3.21021166e+01 -3.39668905e+01 1 -3.05071220e+01 -1.66634386e+01 -3.33388432e+01 | -3.05071220e+01 -1.66634386e+01 -3.33388432e+01 2 -1.59962254e+01 -1.07514700e+01 2.57682583e+01 | -1.59962254e+01 -1.07514700e+01 2.57682583e+01 3 2.30047166e+01 -4.68720811e+00 4.15374753e+01 | 2.30047166e+01 -4.68720811e+00 4.15374753e+01 4 2.34986308e+01 3.21021166e+01 -3.39668905e+01 | 2.34986308e+01 3.21021166e+01 -3.39668905e+01 5 -3.05071220e+01 -1.66634386e+01 -3.33388432e+01 | -3.05071220e+01 -1.66634386e+01 -3.33388432e+01 6 -1.59962254e+01 -1.07514700e+01 2.57682583e+01 | -1.59962254e+01 -1.07514700e+01 2.57682583e+01 7 2.30047166e+01 -4.68720811e+00 4.15374753e+01 | 2.30047166e+01 -4.68720811e+00 4.15374753e+01 8 2.34986308e+01 3.21021166e+01 -3.39668905e+01 | 2.34986308e+01 3.21021166e+01 -3.39668905e+01 9 -3.05071220e+01 -1.66634386e+01 -3.33388432e+01 | -3.05071220e+01 -1.66634386e+01 -3.33388432e+01 10 -1.59962254e+01 -1.07514700e+01 2.57682583e+01 | -1.59962254e+01 -1.07514700e+01 2.57682583e+01 11 2.30047166e+01 -4.68720811e+00 4.15374753e+01 | 2.30047166e+01 -4.68720811e+00 4.15374753e+01 12 2.34986308e+01 3.21021166e+01 -3.39668905e+01 | 2.34986308e+01 3.21021166e+01 -3.39668905e+01 13 -3.05071220e+01 -1.66634386e+01 -3.33388432e+01 | -3.05071220e+01 -1.66634386e+01 -3.33388432e+01 14 -1.59962254e+01 -1.07514700e+01 2.57682583e+01 | -1.59962254e+01 -1.07514700e+01 2.57682583e+01 15 2.30047166e+01 -4.68720811e+00 4.15374753e+01 | 2.30047166e+01 -4.68720811e+00 4.15374753e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = As, PBC = TFT (Configuration in file "config-As-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)) = 129.43053247616916 2^p V(r_1,...,r_N) = 129.43053247616908 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 1.35065383e+01 -3.24439722e+01 -1.55052359e+01 | 1.35065383e+01 -3.24439722e+01 -1.55052359e+01 1 -2.06980588e+01 3.05809160e+01 -8.06523392e+00 | -2.06980588e+01 3.05809160e+01 -8.06523392e+00 2 -1.93728698e+01 -3.59207460e+01 9.52537199e+00 | -1.93728698e+01 -3.59207460e+01 9.52537199e+00 3 2.65643903e+01 3.77838022e+01 1.40450978e+01 | 2.65643903e+01 3.77838022e+01 1.40450978e+01 4 1.35065383e+01 -3.24439722e+01 -1.55052359e+01 | 1.35065383e+01 -3.24439722e+01 -1.55052359e+01 5 -2.06980588e+01 3.05809160e+01 -8.06523392e+00 | -2.06980588e+01 3.05809160e+01 -8.06523392e+00 6 -1.93728698e+01 -3.59207460e+01 9.52537199e+00 | -1.93728698e+01 -3.59207460e+01 9.52537199e+00 7 2.65643903e+01 3.77838022e+01 1.40450978e+01 | 2.65643903e+01 3.77838022e+01 1.40450978e+01 8 1.35065383e+01 -3.24439722e+01 -1.55052359e+01 | 1.35065383e+01 -3.24439722e+01 -1.55052359e+01 9 -2.06980588e+01 3.05809160e+01 -8.06523392e+00 | -2.06980588e+01 3.05809160e+01 -8.06523392e+00 10 -1.93728698e+01 -3.59207460e+01 9.52537199e+00 | -1.93728698e+01 -3.59207460e+01 9.52537199e+00 11 2.65643903e+01 3.77838022e+01 1.40450978e+01 | 2.65643903e+01 3.77838022e+01 1.40450978e+01 12 1.35065383e+01 -3.24439722e+01 -1.55052359e+01 | 1.35065383e+01 -3.24439722e+01 -1.55052359e+01 13 -2.06980588e+01 3.05809160e+01 -8.06523392e+00 | -2.06980588e+01 3.05809160e+01 -8.06523392e+00 14 -1.93728698e+01 -3.59207460e+01 9.52537199e+00 | -1.93728698e+01 -3.59207460e+01 9.52537199e+00 15 2.65643903e+01 3.77838022e+01 1.40450978e+01 | 2.65643903e+01 3.77838022e+01 1.40450978e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = As, PBC = TFF (Configuration in file "config-As-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 36.403955967720464 2^p V(r_1,...,r_N) = 36.40395596772046 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 -6.26604975e+00 -2.68160329e+01 -2.86203125e+01 | -6.26604975e+00 -2.68160329e+01 -2.86203125e+01 1 6.08364955e+00 1.85039164e+01 -2.17670762e+01 | 6.08364955e+00 1.85039164e+01 -2.17670762e+01 2 2.10893692e+01 -3.08652345e+01 2.29349701e+01 | 2.10893692e+01 -3.08652345e+01 2.29349701e+01 3 -2.09069690e+01 3.91773510e+01 2.74524185e+01 | -2.09069690e+01 3.91773510e+01 2.74524185e+01 4 -6.26604975e+00 -2.68160329e+01 -2.86203125e+01 | -6.26604975e+00 -2.68160329e+01 -2.86203125e+01 5 6.08364955e+00 1.85039164e+01 -2.17670762e+01 | 6.08364955e+00 1.85039164e+01 -2.17670762e+01 6 2.10893692e+01 -3.08652345e+01 2.29349701e+01 | 2.10893692e+01 -3.08652345e+01 2.29349701e+01 7 -2.09069690e+01 3.91773510e+01 2.74524185e+01 | -2.09069690e+01 3.91773510e+01 2.74524185e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = As, PBC = FTT (Configuration in file "config-As-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)) = 127.01705881259736 2^p V(r_1,...,r_N) = 127.01705881259744 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 -2.63827314e+01 3.32687871e-01 -7.19040210e+00 | -2.63827314e+01 3.32687871e-01 -7.19040210e+00 1 2.62173440e+01 -2.10014250e+01 1.44580634e+01 | 2.62173440e+01 -2.10014250e+01 1.44580634e+01 2 3.05664766e+01 2.40847820e+01 -2.06042297e+01 | 3.05664766e+01 2.40847820e+01 -2.06042297e+01 3 -3.04010891e+01 -3.41604487e+00 1.33365684e+01 | -3.04010891e+01 -3.41604487e+00 1.33365684e+01 4 -2.63827314e+01 3.32687871e-01 -7.19040210e+00 | -2.63827314e+01 3.32687871e-01 -7.19040210e+00 5 2.62173440e+01 -2.10014250e+01 1.44580634e+01 | 2.62173440e+01 -2.10014250e+01 1.44580634e+01 6 3.05664766e+01 2.40847820e+01 -2.06042297e+01 | 3.05664766e+01 2.40847820e+01 -2.06042297e+01 7 -3.04010891e+01 -3.41604487e+00 1.33365684e+01 | -3.04010891e+01 -3.41604487e+00 1.33365684e+01 8 -2.63827314e+01 3.32687871e-01 -7.19040210e+00 | -2.63827314e+01 3.32687871e-01 -7.19040210e+00 9 2.62173440e+01 -2.10014250e+01 1.44580634e+01 | 2.62173440e+01 -2.10014250e+01 1.44580634e+01 10 3.05664766e+01 2.40847820e+01 -2.06042297e+01 | 3.05664766e+01 2.40847820e+01 -2.06042297e+01 11 -3.04010891e+01 -3.41604487e+00 1.33365684e+01 | -3.04010891e+01 -3.41604487e+00 1.33365684e+01 12 -2.63827314e+01 3.32687871e-01 -7.19040210e+00 | -2.63827314e+01 3.32687871e-01 -7.19040210e+00 13 2.62173440e+01 -2.10014250e+01 1.44580634e+01 | 2.62173440e+01 -2.10014250e+01 1.44580634e+01 14 3.05664766e+01 2.40847820e+01 -2.06042297e+01 | 3.05664766e+01 2.40847820e+01 -2.06042297e+01 15 -3.04010891e+01 -3.41604487e+00 1.33365684e+01 | -3.04010891e+01 -3.41604487e+00 1.33365684e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = As, PBC = FTF (Configuration in file "config-As-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)) = 40.731288231215125 2^p V(r_1,...,r_N) = 40.73128823121512 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 -3.55134050e+01 -2.70963946e+00 -2.99852204e+01 | -3.55134050e+01 -2.70963946e+00 -2.99852204e+01 1 2.41856323e+01 7.54179455e+00 -2.65023848e+01 | 2.41856323e+01 7.54179455e+00 -2.65023848e+01 2 3.66583756e+01 2.23974561e+00 3.25899710e+01 | 3.66583756e+01 2.23974561e+00 3.25899710e+01 3 -2.53306030e+01 -7.07190070e+00 2.38976341e+01 | -2.53306030e+01 -7.07190070e+00 2.38976341e+01 4 -3.55134050e+01 -2.70963946e+00 -2.99852204e+01 | -3.55134050e+01 -2.70963946e+00 -2.99852204e+01 5 2.41856323e+01 7.54179455e+00 -2.65023848e+01 | 2.41856323e+01 7.54179455e+00 -2.65023848e+01 6 3.66583756e+01 2.23974561e+00 3.25899710e+01 | 3.66583756e+01 2.23974561e+00 3.25899710e+01 7 -2.53306030e+01 -7.07190070e+00 2.38976341e+01 | -2.53306030e+01 -7.07190070e+00 2.38976341e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = As, PBC = FFT (Configuration in file "config-As-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)) = 68.485944611584 2^p V(r_1,...,r_N) = 68.485944611584 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 -3.60050767e+01 -3.19138779e+01 1.84679776e+01 | -3.60050767e+01 -3.19138779e+01 1.84679776e+01 1 3.47158147e+01 3.10169801e+01 -1.64878185e+01 | 3.47158147e+01 3.10169801e+01 -1.64878185e+01 2 4.84310467e+01 -3.68811303e+01 -7.09763815e+00 | 4.84310467e+01 -3.68811303e+01 -7.09763815e+00 3 -4.71417847e+01 3.77780282e+01 5.11747906e+00 | -4.71417847e+01 3.77780282e+01 5.11747906e+00 4 -3.60050767e+01 -3.19138779e+01 1.84679776e+01 | -3.60050767e+01 -3.19138779e+01 1.84679776e+01 5 3.47158147e+01 3.10169801e+01 -1.64878185e+01 | 3.47158147e+01 3.10169801e+01 -1.64878185e+01 6 4.84310467e+01 -3.68811303e+01 -7.09763815e+00 | 4.84310467e+01 -3.68811303e+01 -7.09763815e+00 7 -4.71417847e+01 3.77780282e+01 5.11747906e+00 | -4.71417847e+01 3.77780282e+01 5.11747906e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = TTT (Configuration in file "config-Ga-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)) = 199.3100483819024 2^p V(r_1,...,r_N) = 199.31004838190196 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 -3.15356575e+00 -8.08451946e+00 -1.07181357e+01 | -3.15356575e+00 -8.08451946e+00 -1.07181357e+01 1 2.19371413e+00 3.02958698e+00 -9.63846004e+00 | 2.19371413e+00 3.02958698e+00 -9.63846004e+00 2 2.32930684e+00 -2.91434667e+00 8.78278078e+00 | 2.32930684e+00 -2.91434667e+00 8.78278078e+00 3 -1.36945522e+00 7.96927915e+00 1.15738150e+01 | -1.36945522e+00 7.96927915e+00 1.15738150e+01 4 -3.15356575e+00 -8.08451946e+00 -1.07181357e+01 | -3.15356575e+00 -8.08451946e+00 -1.07181357e+01 5 2.19371413e+00 3.02958698e+00 -9.63846004e+00 | 2.19371413e+00 3.02958698e+00 -9.63846004e+00 6 2.32930684e+00 -2.91434667e+00 8.78278078e+00 | 2.32930684e+00 -2.91434667e+00 8.78278078e+00 7 -1.36945522e+00 7.96927915e+00 1.15738150e+01 | -1.36945522e+00 7.96927915e+00 1.15738150e+01 8 -3.15356575e+00 -8.08451946e+00 -1.07181357e+01 | -3.15356575e+00 -8.08451946e+00 -1.07181357e+01 9 2.19371413e+00 3.02958698e+00 -9.63846004e+00 | 2.19371413e+00 3.02958698e+00 -9.63846004e+00 10 2.32930684e+00 -2.91434667e+00 8.78278078e+00 | 2.32930684e+00 -2.91434667e+00 8.78278078e+00 11 -1.36945522e+00 7.96927915e+00 1.15738150e+01 | -1.36945522e+00 7.96927915e+00 1.15738150e+01 12 -3.15356575e+00 -8.08451946e+00 -1.07181357e+01 | -3.15356575e+00 -8.08451946e+00 -1.07181357e+01 13 2.19371413e+00 3.02958698e+00 -9.63846004e+00 | 2.19371413e+00 3.02958698e+00 -9.63846004e+00 14 2.32930684e+00 -2.91434667e+00 8.78278078e+00 | 2.32930684e+00 -2.91434667e+00 8.78278078e+00 15 -1.36945522e+00 7.96927915e+00 1.15738150e+01 | -1.36945522e+00 7.96927915e+00 1.15738150e+01 16 -3.15356575e+00 -8.08451946e+00 -1.07181357e+01 | -3.15356575e+00 -8.08451946e+00 -1.07181357e+01 17 2.19371413e+00 3.02958698e+00 -9.63846004e+00 | 2.19371413e+00 3.02958698e+00 -9.63846004e+00 18 2.32930684e+00 -2.91434667e+00 8.78278078e+00 | 2.32930684e+00 -2.91434667e+00 8.78278078e+00 19 -1.36945522e+00 7.96927915e+00 1.15738150e+01 | -1.36945522e+00 7.96927915e+00 1.15738150e+01 20 -3.15356575e+00 -8.08451946e+00 -1.07181357e+01 | -3.15356575e+00 -8.08451946e+00 -1.07181357e+01 21 2.19371413e+00 3.02958698e+00 -9.63846004e+00 | 2.19371413e+00 3.02958698e+00 -9.63846004e+00 22 2.32930684e+00 -2.91434667e+00 8.78278078e+00 | 2.32930684e+00 -2.91434667e+00 8.78278078e+00 23 -1.36945522e+00 7.96927915e+00 1.15738150e+01 | -1.36945522e+00 7.96927915e+00 1.15738150e+01 24 -3.15356575e+00 -8.08451946e+00 -1.07181357e+01 | -3.15356575e+00 -8.08451946e+00 -1.07181357e+01 25 2.19371413e+00 3.02958698e+00 -9.63846004e+00 | 2.19371413e+00 3.02958698e+00 -9.63846004e+00 26 2.32930684e+00 -2.91434667e+00 8.78278078e+00 | 2.32930684e+00 -2.91434667e+00 8.78278078e+00 27 -1.36945522e+00 7.96927915e+00 1.15738150e+01 | -1.36945522e+00 7.96927915e+00 1.15738150e+01 28 -3.15356575e+00 -8.08451946e+00 -1.07181357e+01 | -3.15356575e+00 -8.08451946e+00 -1.07181357e+01 29 2.19371413e+00 3.02958698e+00 -9.63846004e+00 | 2.19371413e+00 3.02958698e+00 -9.63846004e+00 30 2.32930684e+00 -2.91434667e+00 8.78278078e+00 | 2.32930684e+00 -2.91434667e+00 8.78278078e+00 31 -1.36945522e+00 7.96927915e+00 1.15738150e+01 | -1.36945522e+00 7.96927915e+00 1.15738150e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = TTF (Configuration in file "config-Ga-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)) = 43.318940964170864 2^p V(r_1,...,r_N) = 43.31894096417111 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 -1.46586011e+00 -6.44411370e+00 -1.33649765e+01 | -1.46586011e+00 -6.44411370e+00 -1.33649765e+01 1 -2.17737361e-01 5.80332797e+00 -1.12778081e+01 | -2.17737361e-01 5.80332797e+00 -1.12778081e+01 2 9.96486918e+00 -8.84551963e+00 1.26745516e+01 | 9.96486918e+00 -8.84551963e+00 1.26745516e+01 3 -8.28127171e+00 9.48630535e+00 1.19682329e+01 | -8.28127171e+00 9.48630535e+00 1.19682329e+01 4 -1.46586011e+00 -6.44411370e+00 -1.33649765e+01 | -1.46586011e+00 -6.44411370e+00 -1.33649765e+01 5 -2.17737361e-01 5.80332797e+00 -1.12778081e+01 | -2.17737361e-01 5.80332797e+00 -1.12778081e+01 6 9.96486918e+00 -8.84551963e+00 1.26745516e+01 | 9.96486918e+00 -8.84551963e+00 1.26745516e+01 7 -8.28127171e+00 9.48630535e+00 1.19682329e+01 | -8.28127171e+00 9.48630535e+00 1.19682329e+01 8 -1.46586011e+00 -6.44411370e+00 -1.33649765e+01 | -1.46586011e+00 -6.44411370e+00 -1.33649765e+01 9 -2.17737361e-01 5.80332797e+00 -1.12778081e+01 | -2.17737361e-01 5.80332797e+00 -1.12778081e+01 10 9.96486918e+00 -8.84551963e+00 1.26745516e+01 | 9.96486918e+00 -8.84551963e+00 1.26745516e+01 11 -8.28127171e+00 9.48630535e+00 1.19682329e+01 | -8.28127171e+00 9.48630535e+00 1.19682329e+01 12 -1.46586011e+00 -6.44411370e+00 -1.33649765e+01 | -1.46586011e+00 -6.44411370e+00 -1.33649765e+01 13 -2.17737361e-01 5.80332797e+00 -1.12778081e+01 | -2.17737361e-01 5.80332797e+00 -1.12778081e+01 14 9.96486918e+00 -8.84551963e+00 1.26745516e+01 | 9.96486918e+00 -8.84551963e+00 1.26745516e+01 15 -8.28127171e+00 9.48630535e+00 1.19682329e+01 | -8.28127171e+00 9.48630535e+00 1.19682329e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = TFT (Configuration in file "config-Ga-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)) = 70.57940513681758 2^p V(r_1,...,r_N) = 70.57940513681729 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 7.51937248e+00 -1.91007505e+01 -1.32704958e+01 | 7.51937248e+00 -1.91007505e+01 -1.32704958e+01 1 -3.95570426e+00 1.27420201e+01 -2.11293574e+00 | -3.95570426e+00 1.27420201e+01 -2.11293574e+00 2 -1.32074878e+01 -1.83727440e+01 6.67593376e+00 | -1.32074878e+01 -1.83727440e+01 6.67593376e+00 3 9.64381961e+00 2.47314744e+01 8.70749775e+00 | 9.64381961e+00 2.47314744e+01 8.70749775e+00 4 7.51937248e+00 -1.91007505e+01 -1.32704958e+01 | 7.51937248e+00 -1.91007505e+01 -1.32704958e+01 5 -3.95570426e+00 1.27420201e+01 -2.11293574e+00 | -3.95570426e+00 1.27420201e+01 -2.11293574e+00 6 -1.32074878e+01 -1.83727440e+01 6.67593376e+00 | -1.32074878e+01 -1.83727440e+01 6.67593376e+00 7 9.64381961e+00 2.47314744e+01 8.70749775e+00 | 9.64381961e+00 2.47314744e+01 8.70749775e+00 8 7.51937248e+00 -1.91007505e+01 -1.32704958e+01 | 7.51937248e+00 -1.91007505e+01 -1.32704958e+01 9 -3.95570426e+00 1.27420201e+01 -2.11293574e+00 | -3.95570426e+00 1.27420201e+01 -2.11293574e+00 10 -1.32074878e+01 -1.83727440e+01 6.67593376e+00 | -1.32074878e+01 -1.83727440e+01 6.67593376e+00 11 9.64381961e+00 2.47314744e+01 8.70749775e+00 | 9.64381961e+00 2.47314744e+01 8.70749775e+00 12 7.51937248e+00 -1.91007505e+01 -1.32704958e+01 | 7.51937248e+00 -1.91007505e+01 -1.32704958e+01 13 -3.95570426e+00 1.27420201e+01 -2.11293574e+00 | -3.95570426e+00 1.27420201e+01 -2.11293574e+00 14 -1.32074878e+01 -1.83727440e+01 6.67593376e+00 | -1.32074878e+01 -1.83727440e+01 6.67593376e+00 15 9.64381961e+00 2.47314744e+01 8.70749775e+00 | 9.64381961e+00 2.47314744e+01 8.70749775e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = TFF (Configuration in file "config-Ga-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)) = 0.7541279957503426 2^p V(r_1,...,r_N) = 0.7541279957503494 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 2.06150170e+00 -8.62089168e+00 -5.61407724e+00 | 2.06150170e+00 -8.62089168e+00 -5.61407724e+00 1 -3.43881315e+00 6.82530905e+00 -8.05124318e+00 | -3.43881315e+00 6.82530905e+00 -8.05124318e+00 2 1.13540560e+00 -5.37675020e+00 5.51169726e+00 | 1.13540560e+00 -5.37675020e+00 5.51169726e+00 3 2.41905848e-01 7.17233283e+00 8.15362315e+00 | 2.41905848e-01 7.17233283e+00 8.15362315e+00 4 2.06150170e+00 -8.62089168e+00 -5.61407724e+00 | 2.06150170e+00 -8.62089168e+00 -5.61407724e+00 5 -3.43881315e+00 6.82530905e+00 -8.05124318e+00 | -3.43881315e+00 6.82530905e+00 -8.05124318e+00 6 1.13540560e+00 -5.37675020e+00 5.51169726e+00 | 1.13540560e+00 -5.37675020e+00 5.51169726e+00 7 2.41905848e-01 7.17233283e+00 8.15362315e+00 | 2.41905848e-01 7.17233283e+00 8.15362315e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = FTT (Configuration in file "config-Ga-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)) = 62.035238542227766 2^p V(r_1,...,r_N) = 62.03523854222783 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 -1.77434244e+01 -7.02535283e+00 -9.07406321e+00 | -1.77434244e+01 -7.02535283e+00 -9.07406321e+00 1 1.29380754e+01 -8.89606248e+00 -1.06719753e+01 | 1.29380754e+01 -8.89606248e+00 -1.06719753e+01 2 1.53168023e+01 1.23732101e+01 1.47144014e+01 | 1.53168023e+01 1.23732101e+01 1.47144014e+01 3 -1.05114533e+01 3.54820520e+00 5.03163717e+00 | -1.05114533e+01 3.54820520e+00 5.03163717e+00 4 -1.77434244e+01 -7.02535283e+00 -9.07406321e+00 | -1.77434244e+01 -7.02535283e+00 -9.07406321e+00 5 1.29380754e+01 -8.89606248e+00 -1.06719753e+01 | 1.29380754e+01 -8.89606248e+00 -1.06719753e+01 6 1.53168023e+01 1.23732101e+01 1.47144014e+01 | 1.53168023e+01 1.23732101e+01 1.47144014e+01 7 -1.05114533e+01 3.54820520e+00 5.03163717e+00 | -1.05114533e+01 3.54820520e+00 5.03163717e+00 8 -1.77434244e+01 -7.02535283e+00 -9.07406321e+00 | -1.77434244e+01 -7.02535283e+00 -9.07406321e+00 9 1.29380754e+01 -8.89606248e+00 -1.06719753e+01 | 1.29380754e+01 -8.89606248e+00 -1.06719753e+01 10 1.53168023e+01 1.23732101e+01 1.47144014e+01 | 1.53168023e+01 1.23732101e+01 1.47144014e+01 11 -1.05114533e+01 3.54820520e+00 5.03163717e+00 | -1.05114533e+01 3.54820520e+00 5.03163717e+00 12 -1.77434244e+01 -7.02535283e+00 -9.07406321e+00 | -1.77434244e+01 -7.02535283e+00 -9.07406321e+00 13 1.29380754e+01 -8.89606248e+00 -1.06719753e+01 | 1.29380754e+01 -8.89606248e+00 -1.06719753e+01 14 1.53168023e+01 1.23732101e+01 1.47144014e+01 | 1.53168023e+01 1.23732101e+01 1.47144014e+01 15 -1.05114533e+01 3.54820520e+00 5.03163717e+00 | -1.05114533e+01 3.54820520e+00 5.03163717e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = FTF (Configuration in file "config-Ga-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)) = 0.6162601820773618 2^p V(r_1,...,r_N) = 0.616260182077369 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 -5.01750242e+00 1.56809510e+00 -9.38535594e+00 | -5.01750242e+00 1.56809510e+00 -9.38535594e+00 1 8.34298262e+00 -1.61338256e+00 -5.06351879e+00 | 8.34298262e+00 -1.61338256e+00 -5.06351879e+00 2 5.73344719e+00 1.95716778e+00 7.52566240e+00 | 5.73344719e+00 1.95716778e+00 7.52566240e+00 3 -9.05892738e+00 -1.91188033e+00 6.92321234e+00 | -9.05892738e+00 -1.91188033e+00 6.92321234e+00 4 -5.01750242e+00 1.56809510e+00 -9.38535594e+00 | -5.01750242e+00 1.56809510e+00 -9.38535594e+00 5 8.34298262e+00 -1.61338256e+00 -5.06351879e+00 | 8.34298262e+00 -1.61338256e+00 -5.06351879e+00 6 5.73344719e+00 1.95716778e+00 7.52566240e+00 | 5.73344719e+00 1.95716778e+00 7.52566240e+00 7 -9.05892738e+00 -1.91188033e+00 6.92321234e+00 | -9.05892738e+00 -1.91188033e+00 6.92321234e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = FFT (Configuration in file "config-Ga-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)) = 5.251290068574522 2^p V(r_1,...,r_N) = 5.251290068574467 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 -6.62857828e+00 -1.06332807e+01 -5.02305132e+00 | -6.62857828e+00 -1.06332807e+01 -5.02305132e+00 1 5.17841057e+00 7.20674597e+00 -2.02871883e+00 | 5.17841057e+00 7.20674597e+00 -2.02871883e+00 2 1.22277091e+01 -6.98466414e+00 3.26507771e+00 | 1.22277091e+01 -6.98466414e+00 3.26507771e+00 3 -1.07775414e+01 1.04111988e+01 3.78669244e+00 | -1.07775414e+01 1.04111988e+01 3.78669244e+00 4 -6.62857828e+00 -1.06332807e+01 -5.02305132e+00 | -6.62857828e+00 -1.06332807e+01 -5.02305132e+00 5 5.17841057e+00 7.20674597e+00 -2.02871883e+00 | 5.17841057e+00 7.20674597e+00 -2.02871883e+00 6 1.22277091e+01 -6.98466414e+00 3.26507771e+00 | 1.22277091e+01 -6.98466414e+00 3.26507771e+00 7 -1.07775414e+01 1.04111988e+01 3.78669244e+00 | -1.07775414e+01 1.04111988e+01 3.78669244e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = As Ga, PBC = TTT (Configuration in file "config-AsGa-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)) = 1119.2879994408008 2^p V(r_1,...,r_N) = 1119.2879994407976 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 -2.13154628e+01 -3.09141384e+01 -3.19631734e+01 | -2.13154628e+01 -3.09141384e+01 -3.19631734e+01 1 3.68588657e+01 1.24431152e+01 -1.72829080e+01 | 3.68588657e+01 1.24431152e+01 -1.72829080e+01 2 5.00480074e+00 6.99539741e+00 7.69414875e+00 | 5.00480074e+00 6.99539741e+00 7.69414875e+00 3 -2.05482037e+01 1.14756258e+01 4.15519327e+01 | -2.05482037e+01 1.14756258e+01 4.15519327e+01 4 -2.13154628e+01 -3.09141384e+01 -3.19631734e+01 | -2.13154628e+01 -3.09141384e+01 -3.19631734e+01 5 3.68588657e+01 1.24431152e+01 -1.72829080e+01 | 3.68588657e+01 1.24431152e+01 -1.72829080e+01 6 5.00480074e+00 6.99539741e+00 7.69414875e+00 | 5.00480074e+00 6.99539741e+00 7.69414875e+00 7 -2.05482037e+01 1.14756258e+01 4.15519327e+01 | -2.05482037e+01 1.14756258e+01 4.15519327e+01 8 -2.13154628e+01 -3.09141384e+01 -3.19631734e+01 | -2.13154628e+01 -3.09141384e+01 -3.19631734e+01 9 3.68588657e+01 1.24431152e+01 -1.72829080e+01 | 3.68588657e+01 1.24431152e+01 -1.72829080e+01 10 5.00480074e+00 6.99539741e+00 7.69414875e+00 | 5.00480074e+00 6.99539741e+00 7.69414875e+00 11 -2.05482037e+01 1.14756258e+01 4.15519327e+01 | -2.05482037e+01 1.14756258e+01 4.15519327e+01 12 -2.13154628e+01 -3.09141384e+01 -3.19631734e+01 | -2.13154628e+01 -3.09141384e+01 -3.19631734e+01 13 3.68588657e+01 1.24431152e+01 -1.72829080e+01 | 3.68588657e+01 1.24431152e+01 -1.72829080e+01 14 5.00480074e+00 6.99539741e+00 7.69414875e+00 | 5.00480074e+00 6.99539741e+00 7.69414875e+00 15 -2.05482037e+01 1.14756258e+01 4.15519327e+01 | -2.05482037e+01 1.14756258e+01 4.15519327e+01 16 -2.13154628e+01 -3.09141384e+01 -3.19631734e+01 | -2.13154628e+01 -3.09141384e+01 -3.19631734e+01 17 3.68588657e+01 1.24431152e+01 -1.72829080e+01 | 3.68588657e+01 1.24431152e+01 -1.72829080e+01 18 5.00480074e+00 6.99539741e+00 7.69414875e+00 | 5.00480074e+00 6.99539741e+00 7.69414875e+00 19 -2.05482037e+01 1.14756258e+01 4.15519327e+01 | -2.05482037e+01 1.14756258e+01 4.15519327e+01 20 -2.13154628e+01 -3.09141384e+01 -3.19631734e+01 | -2.13154628e+01 -3.09141384e+01 -3.19631734e+01 21 3.68588657e+01 1.24431152e+01 -1.72829080e+01 | 3.68588657e+01 1.24431152e+01 -1.72829080e+01 22 5.00480074e+00 6.99539741e+00 7.69414875e+00 | 5.00480074e+00 6.99539741e+00 7.69414875e+00 23 -2.05482037e+01 1.14756258e+01 4.15519327e+01 | -2.05482037e+01 1.14756258e+01 4.15519327e+01 24 -2.13154628e+01 -3.09141384e+01 -3.19631734e+01 | -2.13154628e+01 -3.09141384e+01 -3.19631734e+01 25 3.68588657e+01 1.24431152e+01 -1.72829080e+01 | 3.68588657e+01 1.24431152e+01 -1.72829080e+01 26 5.00480074e+00 6.99539741e+00 7.69414875e+00 | 5.00480074e+00 6.99539741e+00 7.69414875e+00 27 -2.05482037e+01 1.14756258e+01 4.15519327e+01 | -2.05482037e+01 1.14756258e+01 4.15519327e+01 28 -2.13154628e+01 -3.09141384e+01 -3.19631734e+01 | -2.13154628e+01 -3.09141384e+01 -3.19631734e+01 29 3.68588657e+01 1.24431152e+01 -1.72829080e+01 | 3.68588657e+01 1.24431152e+01 -1.72829080e+01 30 5.00480074e+00 6.99539741e+00 7.69414875e+00 | 5.00480074e+00 6.99539741e+00 7.69414875e+00 31 -2.05482037e+01 1.14756258e+01 4.15519327e+01 | -2.05482037e+01 1.14756258e+01 4.15519327e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = As Ga, PBC = TTF (Configuration in file "config-AsGa-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)) = 258.7564794721103 2^p V(r_1,...,r_N) = 258.756479472111 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 -1.52375925e+01 2.86974652e+00 -3.80180446e+01 | -1.52375925e+01 2.86974652e+00 -3.80180446e+01 1 8.02609696e+00 -8.42010275e+00 -4.29877709e+01 | 8.02609696e+00 -8.42010275e+00 -4.29877709e+01 2 3.40423941e+01 1.87400908e+01 2.83281733e+01 | 3.40423941e+01 1.87400908e+01 2.83281733e+01 3 -2.68308986e+01 -1.31897346e+01 5.26776423e+01 | -2.68308986e+01 -1.31897346e+01 5.26776423e+01 4 -1.52375925e+01 2.86974652e+00 -3.80180446e+01 | -1.52375925e+01 2.86974652e+00 -3.80180446e+01 5 8.02609696e+00 -8.42010275e+00 -4.29877709e+01 | 8.02609696e+00 -8.42010275e+00 -4.29877709e+01 6 3.40423941e+01 1.87400908e+01 2.83281733e+01 | 3.40423941e+01 1.87400908e+01 2.83281733e+01 7 -2.68308986e+01 -1.31897346e+01 5.26776423e+01 | -2.68308986e+01 -1.31897346e+01 5.26776423e+01 8 -1.52375925e+01 2.86974652e+00 -3.80180446e+01 | -1.52375925e+01 2.86974652e+00 -3.80180446e+01 9 8.02609696e+00 -8.42010275e+00 -4.29877709e+01 | 8.02609696e+00 -8.42010275e+00 -4.29877709e+01 10 3.40423941e+01 1.87400908e+01 2.83281733e+01 | 3.40423941e+01 1.87400908e+01 2.83281733e+01 11 -2.68308986e+01 -1.31897346e+01 5.26776423e+01 | -2.68308986e+01 -1.31897346e+01 5.26776423e+01 12 -1.52375925e+01 2.86974652e+00 -3.80180446e+01 | -1.52375925e+01 2.86974652e+00 -3.80180446e+01 13 8.02609696e+00 -8.42010275e+00 -4.29877709e+01 | 8.02609696e+00 -8.42010275e+00 -4.29877709e+01 14 3.40423941e+01 1.87400908e+01 2.83281733e+01 | 3.40423941e+01 1.87400908e+01 2.83281733e+01 15 -2.68308986e+01 -1.31897346e+01 5.26776423e+01 | -2.68308986e+01 -1.31897346e+01 5.26776423e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = As Ga, PBC = TFT (Configuration in file "config-AsGa-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)) = 311.49910342952217 2^p V(r_1,...,r_N) = 311.4991034295225 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 -3.40602305e+01 -7.84167245e+01 -1.49133967e+01 | -3.40602305e+01 -7.84167245e+01 -1.49133967e+01 1 1.05609148e+00 7.91005167e+01 -1.29752612e+01 | 1.05609148e+00 7.91005167e+01 -1.29752612e+01 2 1.15070922e+01 -3.18793933e+01 7.69039348e+00 | 1.15070922e+01 -3.18793933e+01 7.69039348e+00 3 2.14970468e+01 3.11956011e+01 2.01982644e+01 | 2.14970468e+01 3.11956011e+01 2.01982644e+01 4 -3.40602305e+01 -7.84167245e+01 -1.49133967e+01 | -3.40602305e+01 -7.84167245e+01 -1.49133967e+01 5 1.05609148e+00 7.91005167e+01 -1.29752612e+01 | 1.05609148e+00 7.91005167e+01 -1.29752612e+01 6 1.15070922e+01 -3.18793933e+01 7.69039348e+00 | 1.15070922e+01 -3.18793933e+01 7.69039348e+00 7 2.14970468e+01 3.11956011e+01 2.01982644e+01 | 2.14970468e+01 3.11956011e+01 2.01982644e+01 8 -3.40602305e+01 -7.84167245e+01 -1.49133967e+01 | -3.40602305e+01 -7.84167245e+01 -1.49133967e+01 9 1.05609148e+00 7.91005167e+01 -1.29752612e+01 | 1.05609148e+00 7.91005167e+01 -1.29752612e+01 10 1.15070922e+01 -3.18793933e+01 7.69039348e+00 | 1.15070922e+01 -3.18793933e+01 7.69039348e+00 11 2.14970468e+01 3.11956011e+01 2.01982644e+01 | 2.14970468e+01 3.11956011e+01 2.01982644e+01 12 -3.40602305e+01 -7.84167245e+01 -1.49133967e+01 | -3.40602305e+01 -7.84167245e+01 -1.49133967e+01 13 1.05609148e+00 7.91005167e+01 -1.29752612e+01 | 1.05609148e+00 7.91005167e+01 -1.29752612e+01 14 1.15070922e+01 -3.18793933e+01 7.69039348e+00 | 1.15070922e+01 -3.18793933e+01 7.69039348e+00 15 2.14970468e+01 3.11956011e+01 2.01982644e+01 | 2.14970468e+01 3.11956011e+01 2.01982644e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = As Ga, PBC = TFF (Configuration in file "config-AsGa-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)) = 119.01453420816505 2^p V(r_1,...,r_N) = 119.01453420816495 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.51849515e+00 -4.04243477e+01 -2.09051321e+01 | 9.51849515e+00 -4.04243477e+01 -2.09051321e+01 1 -4.84552625e+01 2.86445227e+01 -7.27524950e+01 | -4.84552625e+01 2.86445227e+01 -7.27524950e+01 2 -3.12359060e+00 -4.12088830e+01 3.34971676e+01 | -3.12359060e+00 -4.12088830e+01 3.34971676e+01 3 4.20603579e+01 5.29887081e+01 6.01604595e+01 | 4.20603579e+01 5.29887081e+01 6.01604595e+01 4 9.51849515e+00 -4.04243477e+01 -2.09051321e+01 | 9.51849515e+00 -4.04243477e+01 -2.09051321e+01 5 -4.84552625e+01 2.86445227e+01 -7.27524950e+01 | -4.84552625e+01 2.86445227e+01 -7.27524950e+01 6 -3.12359060e+00 -4.12088830e+01 3.34971676e+01 | -3.12359060e+00 -4.12088830e+01 3.34971676e+01 7 4.20603579e+01 5.29887081e+01 6.01604595e+01 | 4.20603579e+01 5.29887081e+01 6.01604595e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = As Ga, PBC = FTT (Configuration in file "config-AsGa-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)) = 492.39606438774746 2^p V(r_1,...,r_N) = 492.39606438774854 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 -5.92143426e+01 -3.75776275e+01 -1.35820497e+01 | -5.92143426e+01 -3.75776275e+01 -1.35820497e+01 1 1.17575198e+02 4.16547592e+01 -3.88472989e+01 | 1.17575198e+02 4.16547592e+01 -3.88472989e+01 2 5.69113219e+01 -3.11236756e+01 1.90171938e+01 | 5.69113219e+01 -3.11236756e+01 1.90171938e+01 3 -1.15272177e+02 2.70465439e+01 3.34121548e+01 | -1.15272177e+02 2.70465439e+01 3.34121548e+01 4 -5.92143426e+01 -3.75776275e+01 -1.35820497e+01 | -5.92143426e+01 -3.75776275e+01 -1.35820497e+01 5 1.17575198e+02 4.16547592e+01 -3.88472989e+01 | 1.17575198e+02 4.16547592e+01 -3.88472989e+01 6 5.69113219e+01 -3.11236756e+01 1.90171938e+01 | 5.69113219e+01 -3.11236756e+01 1.90171938e+01 7 -1.15272177e+02 2.70465439e+01 3.34121548e+01 | -1.15272177e+02 2.70465439e+01 3.34121548e+01 8 -5.92143426e+01 -3.75776275e+01 -1.35820497e+01 | -5.92143426e+01 -3.75776275e+01 -1.35820497e+01 9 1.17575198e+02 4.16547592e+01 -3.88472989e+01 | 1.17575198e+02 4.16547592e+01 -3.88472989e+01 10 5.69113219e+01 -3.11236756e+01 1.90171938e+01 | 5.69113219e+01 -3.11236756e+01 1.90171938e+01 11 -1.15272177e+02 2.70465439e+01 3.34121548e+01 | -1.15272177e+02 2.70465439e+01 3.34121548e+01 12 -5.92143426e+01 -3.75776275e+01 -1.35820497e+01 | -5.92143426e+01 -3.75776275e+01 -1.35820497e+01 13 1.17575198e+02 4.16547592e+01 -3.88472989e+01 | 1.17575198e+02 4.16547592e+01 -3.88472989e+01 14 5.69113219e+01 -3.11236756e+01 1.90171938e+01 | 5.69113219e+01 -3.11236756e+01 1.90171938e+01 15 -1.15272177e+02 2.70465439e+01 3.34121548e+01 | -1.15272177e+02 2.70465439e+01 3.34121548e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = As Ga, PBC = FTF (Configuration in file "config-AsGa-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)) = 117.66036114889023 2^p V(r_1,...,r_N) = 117.66036114889015 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 -2.36194572e+01 -1.34583058e+01 -3.91752690e+01 | -2.36194572e+01 -1.34583058e+01 -3.91752690e+01 1 2.90645870e+01 7.20465448e+00 -3.89243748e+01 | 2.90645870e+01 7.20465448e+00 -3.89243748e+01 2 7.13515217e+01 -4.64029955e+01 5.24238179e+01 | 7.13515217e+01 -4.64029955e+01 5.24238179e+01 3 -7.67966514e+01 5.26566469e+01 2.56758259e+01 | -7.67966514e+01 5.26566469e+01 2.56758259e+01 4 -2.36194572e+01 -1.34583058e+01 -3.91752690e+01 | -2.36194572e+01 -1.34583058e+01 -3.91752690e+01 5 2.90645870e+01 7.20465448e+00 -3.89243748e+01 | 2.90645870e+01 7.20465448e+00 -3.89243748e+01 6 7.13515217e+01 -4.64029955e+01 5.24238179e+01 | 7.13515217e+01 -4.64029955e+01 5.24238179e+01 7 -7.67966514e+01 5.26566469e+01 2.56758259e+01 | -7.67966514e+01 5.26566469e+01 2.56758259e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = As Ga, PBC = FFT (Configuration in file "config-AsGa-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)) = 56.606281447814176 2^p V(r_1,...,r_N) = 56.606281447814105 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 -2.46290929e+01 -4.44641722e+01 -1.53959399e+01 | -2.46290929e+01 -4.44641722e+01 -1.53959399e+01 1 2.03205251e+01 1.70251327e+01 -5.63722111e+00 | 2.03205251e+01 1.70251327e+01 -5.63722111e+00 2 2.16395404e+01 -2.04155818e+01 1.01740352e+01 | 2.16395404e+01 -2.04155818e+01 1.01740352e+01 3 -1.73309726e+01 4.78546212e+01 1.08591258e+01 | -1.73309726e+01 4.78546212e+01 1.08591258e+01 4 -2.46290929e+01 -4.44641722e+01 -1.53959399e+01 | -2.46290929e+01 -4.44641722e+01 -1.53959399e+01 5 2.03205251e+01 1.70251327e+01 -5.63722111e+00 | 2.03205251e+01 1.70251327e+01 -5.63722111e+00 6 2.16395404e+01 -2.04155818e+01 1.01740352e+01 | 2.16395404e+01 -2.04155818e+01 1.01740352e+01 7 -1.73309726e+01 4.78546212e+01 1.08591258e+01 | -1.73309726e+01 4.78546212e+01 1.08591258e+01 ------------------------------------------------------------------------------------------------------------------------ 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.