Model Extended KIM ID = === Verification check vc-periodicity-support start (2019-07-11 07:53:47) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 Supported species : C Fe random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTT (Configuration in file "config-C-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 10910.331529111803 2^p V(r_1,...,r_N) = 10910.331529111809 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 1.48997603e+02 -2.59723079e+01 -1.76684412e+02 | 1.48997603e+02 -2.59723079e+01 -1.76684412e+02 1 -1.22163471e+02 -1.28942242e+02 -6.52120768e+00 | -1.22163471e+02 -1.28942242e+02 -6.52120768e+00 2 -5.85147016e+01 1.09384035e+02 7.39384260e+01 | -5.85147016e+01 1.09384035e+02 7.39384260e+01 3 3.16805691e+01 4.55305143e+01 1.09267193e+02 | 3.16805691e+01 4.55305143e+01 1.09267193e+02 4 1.48997603e+02 -2.59723079e+01 -1.76684412e+02 | 1.48997603e+02 -2.59723079e+01 -1.76684412e+02 5 -1.22163471e+02 -1.28942242e+02 -6.52120768e+00 | -1.22163471e+02 -1.28942242e+02 -6.52120768e+00 6 -5.85147016e+01 1.09384035e+02 7.39384260e+01 | -5.85147016e+01 1.09384035e+02 7.39384260e+01 7 3.16805691e+01 4.55305143e+01 1.09267193e+02 | 3.16805691e+01 4.55305143e+01 1.09267193e+02 8 1.48997603e+02 -2.59723079e+01 -1.76684412e+02 | 1.48997603e+02 -2.59723079e+01 -1.76684412e+02 9 -1.22163471e+02 -1.28942242e+02 -6.52120768e+00 | -1.22163471e+02 -1.28942242e+02 -6.52120768e+00 10 -5.85147016e+01 1.09384035e+02 7.39384260e+01 | -5.85147016e+01 1.09384035e+02 7.39384260e+01 11 3.16805691e+01 4.55305143e+01 1.09267193e+02 | 3.16805691e+01 4.55305143e+01 1.09267193e+02 12 1.48997603e+02 -2.59723079e+01 -1.76684412e+02 | 1.48997603e+02 -2.59723079e+01 -1.76684412e+02 13 -1.22163471e+02 -1.28942242e+02 -6.52120768e+00 | -1.22163471e+02 -1.28942242e+02 -6.52120768e+00 14 -5.85147016e+01 1.09384035e+02 7.39384260e+01 | -5.85147016e+01 1.09384035e+02 7.39384260e+01 15 3.16805691e+01 4.55305143e+01 1.09267193e+02 | 3.16805691e+01 4.55305143e+01 1.09267193e+02 16 1.48997603e+02 -2.59723079e+01 -1.76684412e+02 | 1.48997603e+02 -2.59723079e+01 -1.76684412e+02 17 -1.22163471e+02 -1.28942242e+02 -6.52120768e+00 | -1.22163471e+02 -1.28942242e+02 -6.52120768e+00 18 -5.85147016e+01 1.09384035e+02 7.39384260e+01 | -5.85147016e+01 1.09384035e+02 7.39384260e+01 19 3.16805691e+01 4.55305143e+01 1.09267193e+02 | 3.16805691e+01 4.55305143e+01 1.09267193e+02 20 1.48997603e+02 -2.59723079e+01 -1.76684412e+02 | 1.48997603e+02 -2.59723079e+01 -1.76684412e+02 21 -1.22163471e+02 -1.28942242e+02 -6.52120768e+00 | -1.22163471e+02 -1.28942242e+02 -6.52120768e+00 22 -5.85147016e+01 1.09384035e+02 7.39384260e+01 | -5.85147016e+01 1.09384035e+02 7.39384260e+01 23 3.16805691e+01 4.55305143e+01 1.09267193e+02 | 3.16805691e+01 4.55305143e+01 1.09267193e+02 24 1.48997603e+02 -2.59723079e+01 -1.76684412e+02 | 1.48997603e+02 -2.59723079e+01 -1.76684412e+02 25 -1.22163471e+02 -1.28942242e+02 -6.52120768e+00 | -1.22163471e+02 -1.28942242e+02 -6.52120768e+00 26 -5.85147016e+01 1.09384035e+02 7.39384260e+01 | -5.85147016e+01 1.09384035e+02 7.39384260e+01 27 3.16805691e+01 4.55305143e+01 1.09267193e+02 | 3.16805691e+01 4.55305143e+01 1.09267193e+02 28 1.48997603e+02 -2.59723079e+01 -1.76684412e+02 | 1.48997603e+02 -2.59723079e+01 -1.76684412e+02 29 -1.22163471e+02 -1.28942242e+02 -6.52120768e+00 | -1.22163471e+02 -1.28942242e+02 -6.52120768e+00 30 -5.85147016e+01 1.09384035e+02 7.39384260e+01 | -5.85147016e+01 1.09384035e+02 7.39384260e+01 31 3.16805691e+01 4.55305143e+01 1.09267193e+02 | 3.16805691e+01 4.55305143e+01 1.09267193e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTF (Configuration in file "config-C-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3675.898665780978 2^p V(r_1,...,r_N) = 3675.8986657809805 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 2.36355762e+02 3.05383040e+02 -4.31600056e+02 | 2.36355762e+02 3.05383040e+02 -4.31600056e+02 1 -2.26214281e+02 -1.48077498e+02 -5.88414120e+02 | -2.26214281e+02 -1.48077498e+02 -5.88414120e+02 2 -1.84680807e+02 -1.23837436e+02 5.68895010e+02 | -1.84680807e+02 -1.23837436e+02 5.68895010e+02 3 1.74539326e+02 -3.34681072e+01 4.51119166e+02 | 1.74539326e+02 -3.34681072e+01 4.51119166e+02 4 2.36355762e+02 3.05383040e+02 -4.31600056e+02 | 2.36355762e+02 3.05383040e+02 -4.31600056e+02 5 -2.26214281e+02 -1.48077498e+02 -5.88414120e+02 | -2.26214281e+02 -1.48077498e+02 -5.88414120e+02 6 -1.84680807e+02 -1.23837436e+02 5.68895010e+02 | -1.84680807e+02 -1.23837436e+02 5.68895010e+02 7 1.74539326e+02 -3.34681072e+01 4.51119166e+02 | 1.74539326e+02 -3.34681072e+01 4.51119166e+02 8 2.36355762e+02 3.05383040e+02 -4.31600056e+02 | 2.36355762e+02 3.05383040e+02 -4.31600056e+02 9 -2.26214281e+02 -1.48077498e+02 -5.88414120e+02 | -2.26214281e+02 -1.48077498e+02 -5.88414120e+02 10 -1.84680807e+02 -1.23837436e+02 5.68895010e+02 | -1.84680807e+02 -1.23837436e+02 5.68895010e+02 11 1.74539326e+02 -3.34681072e+01 4.51119166e+02 | 1.74539326e+02 -3.34681072e+01 4.51119166e+02 12 2.36355762e+02 3.05383040e+02 -4.31600056e+02 | 2.36355762e+02 3.05383040e+02 -4.31600056e+02 13 -2.26214281e+02 -1.48077498e+02 -5.88414120e+02 | -2.26214281e+02 -1.48077498e+02 -5.88414120e+02 14 -1.84680807e+02 -1.23837436e+02 5.68895010e+02 | -1.84680807e+02 -1.23837436e+02 5.68895010e+02 15 1.74539326e+02 -3.34681072e+01 4.51119166e+02 | 1.74539326e+02 -3.34681072e+01 4.51119166e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFT (Configuration in file "config-C-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3632.3601866495183 2^p V(r_1,...,r_N) = 3632.3601866495155 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 2.80075015e+02 -4.68929403e+02 -1.52888523e+02 | 2.80075015e+02 -4.68929403e+02 -1.52888523e+02 1 -2.00202557e+02 7.24259757e+02 -7.79781621e+01 | -2.00202557e+02 7.24259757e+02 -7.79781621e+01 2 -1.71707029e+02 -5.54492999e+02 1.32474062e+02 | -1.71707029e+02 -5.54492999e+02 1.32474062e+02 3 9.18345715e+01 2.99162645e+02 9.83926229e+01 | 9.18345715e+01 2.99162645e+02 9.83926229e+01 4 2.80075015e+02 -4.68929403e+02 -1.52888523e+02 | 2.80075015e+02 -4.68929403e+02 -1.52888523e+02 5 -2.00202557e+02 7.24259757e+02 -7.79781621e+01 | -2.00202557e+02 7.24259757e+02 -7.79781621e+01 6 -1.71707029e+02 -5.54492999e+02 1.32474062e+02 | -1.71707029e+02 -5.54492999e+02 1.32474062e+02 7 9.18345715e+01 2.99162645e+02 9.83926229e+01 | 9.18345715e+01 2.99162645e+02 9.83926229e+01 8 2.80075015e+02 -4.68929403e+02 -1.52888523e+02 | 2.80075015e+02 -4.68929403e+02 -1.52888523e+02 9 -2.00202557e+02 7.24259757e+02 -7.79781621e+01 | -2.00202557e+02 7.24259757e+02 -7.79781621e+01 10 -1.71707029e+02 -5.54492999e+02 1.32474062e+02 | -1.71707029e+02 -5.54492999e+02 1.32474062e+02 11 9.18345715e+01 2.99162645e+02 9.83926229e+01 | 9.18345715e+01 2.99162645e+02 9.83926229e+01 12 2.80075015e+02 -4.68929403e+02 -1.52888523e+02 | 2.80075015e+02 -4.68929403e+02 -1.52888523e+02 13 -2.00202557e+02 7.24259757e+02 -7.79781621e+01 | -2.00202557e+02 7.24259757e+02 -7.79781621e+01 14 -1.71707029e+02 -5.54492999e+02 1.32474062e+02 | -1.71707029e+02 -5.54492999e+02 1.32474062e+02 15 9.18345715e+01 2.99162645e+02 9.83926229e+01 | 9.18345715e+01 2.99162645e+02 9.83926229e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFF (Configuration in file "config-C-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1083.9361118438924 2^p V(r_1,...,r_N) = 1083.9361118438928 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 1.19012239e+02 -4.48253215e+02 -4.31403153e+02 | 1.19012239e+02 -4.48253215e+02 -4.31403153e+02 1 -1.55464885e+02 4.68201121e+02 -4.07929935e+02 | -1.55464885e+02 4.68201121e+02 -4.07929935e+02 2 -1.88268798e+02 -2.65742979e+02 5.87300615e+02 | -1.88268798e+02 -2.65742979e+02 5.87300615e+02 3 2.24721444e+02 2.45795073e+02 2.52032473e+02 | 2.24721444e+02 2.45795073e+02 2.52032473e+02 4 1.19012239e+02 -4.48253215e+02 -4.31403153e+02 | 1.19012239e+02 -4.48253215e+02 -4.31403153e+02 5 -1.55464885e+02 4.68201121e+02 -4.07929935e+02 | -1.55464885e+02 4.68201121e+02 -4.07929935e+02 6 -1.88268798e+02 -2.65742979e+02 5.87300615e+02 | -1.88268798e+02 -2.65742979e+02 5.87300615e+02 7 2.24721444e+02 2.45795073e+02 2.52032473e+02 | 2.24721444e+02 2.45795073e+02 2.52032473e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTT (Configuration in file "config-C-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3643.6845768287844 2^p V(r_1,...,r_N) = 3643.684576828781 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 -4.89531061e+02 3.63062901e+02 -1.47517819e+02 | -4.89531061e+02 3.63062901e+02 -1.47517819e+02 1 3.42274259e+02 -2.50686413e+02 -1.72678792e+02 | 3.42274259e+02 -2.50686413e+02 -1.72678792e+02 2 7.49935271e+02 1.70598796e+02 1.53085317e+02 | 7.49935271e+02 1.70598796e+02 1.53085317e+02 3 -6.02678468e+02 -2.82975284e+02 1.67111294e+02 | -6.02678468e+02 -2.82975284e+02 1.67111294e+02 4 -4.89531061e+02 3.63062901e+02 -1.47517819e+02 | -4.89531061e+02 3.63062901e+02 -1.47517819e+02 5 3.42274259e+02 -2.50686413e+02 -1.72678792e+02 | 3.42274259e+02 -2.50686413e+02 -1.72678792e+02 6 7.49935271e+02 1.70598796e+02 1.53085317e+02 | 7.49935271e+02 1.70598796e+02 1.53085317e+02 7 -6.02678468e+02 -2.82975284e+02 1.67111294e+02 | -6.02678468e+02 -2.82975284e+02 1.67111294e+02 8 -4.89531061e+02 3.63062901e+02 -1.47517819e+02 | -4.89531061e+02 3.63062901e+02 -1.47517819e+02 9 3.42274259e+02 -2.50686413e+02 -1.72678792e+02 | 3.42274259e+02 -2.50686413e+02 -1.72678792e+02 10 7.49935271e+02 1.70598796e+02 1.53085317e+02 | 7.49935271e+02 1.70598796e+02 1.53085317e+02 11 -6.02678468e+02 -2.82975284e+02 1.67111294e+02 | -6.02678468e+02 -2.82975284e+02 1.67111294e+02 12 -4.89531061e+02 3.63062901e+02 -1.47517819e+02 | -4.89531061e+02 3.63062901e+02 -1.47517819e+02 13 3.42274259e+02 -2.50686413e+02 -1.72678792e+02 | 3.42274259e+02 -2.50686413e+02 -1.72678792e+02 14 7.49935271e+02 1.70598796e+02 1.53085317e+02 | 7.49935271e+02 1.70598796e+02 1.53085317e+02 15 -6.02678468e+02 -2.82975284e+02 1.67111294e+02 | -6.02678468e+02 -2.82975284e+02 1.67111294e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTF (Configuration in file "config-C-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1225.385114609505 2^p V(r_1,...,r_N) = 1225.3851146095058 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 -3.83235015e+02 1.89746040e+01 -5.24095645e+02 | -3.83235015e+02 1.89746040e+01 -5.24095645e+02 1 5.85028975e+02 -7.16076263e+01 -2.26298874e+02 | 5.85028975e+02 -7.16076263e+01 -2.26298874e+02 2 2.55534738e+02 2.55693637e+02 3.32993450e+02 | 2.55534738e+02 2.55693637e+02 3.32993450e+02 3 -4.57328697e+02 -2.03060615e+02 4.17401069e+02 | -4.57328697e+02 -2.03060615e+02 4.17401069e+02 4 -3.83235015e+02 1.89746040e+01 -5.24095645e+02 | -3.83235015e+02 1.89746040e+01 -5.24095645e+02 5 5.85028975e+02 -7.16076263e+01 -2.26298874e+02 | 5.85028975e+02 -7.16076263e+01 -2.26298874e+02 6 2.55534738e+02 2.55693637e+02 3.32993450e+02 | 2.55534738e+02 2.55693637e+02 3.32993450e+02 7 -4.57328697e+02 -2.03060615e+02 4.17401069e+02 | -4.57328697e+02 -2.03060615e+02 4.17401069e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FFT (Configuration in file "config-C-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 943.8670749610651 2^p V(r_1,...,r_N) = 943.8670749610658 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 -3.22640096e+02 -3.66987993e+02 1.47880280e+02 | -3.22640096e+02 -3.66987993e+02 1.47880280e+02 1 3.96257614e+02 4.64582378e+02 2.66928628e+02 | 3.96257614e+02 4.64582378e+02 2.66928628e+02 2 2.03121681e+02 -3.92533680e+02 -3.43934249e+02 | 2.03121681e+02 -3.92533680e+02 -3.43934249e+02 3 -2.76739199e+02 2.94939295e+02 -7.08746593e+01 | -2.76739199e+02 2.94939295e+02 -7.08746593e+01 4 -3.22640096e+02 -3.66987993e+02 1.47880280e+02 | -3.22640096e+02 -3.66987993e+02 1.47880280e+02 5 3.96257614e+02 4.64582378e+02 2.66928628e+02 | 3.96257614e+02 4.64582378e+02 2.66928628e+02 6 2.03121681e+02 -3.92533680e+02 -3.43934249e+02 | 2.03121681e+02 -3.92533680e+02 -3.43934249e+02 7 -2.76739199e+02 2.94939295e+02 -7.08746593e+01 | -2.76739199e+02 2.94939295e+02 -7.08746593e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTT (Configuration in file "config-Fe-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 80.55183862756047 2^p V(r_1,...,r_N) = 80.55183862756047 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 -3.98383426e+00 7.94721303e+00 1.78759267e+01 | -3.98383426e+00 7.94721303e+00 1.78759267e+01 1 1.49580636e+01 -1.28897674e+01 2.78754278e+01 | 1.49580636e+01 -1.28897674e+01 2.78754278e+01 2 4.39538023e+00 8.31312815e+00 -2.17841054e+01 | 4.39538023e+00 8.31312815e+00 -2.17841054e+01 3 -1.53696096e+01 -3.37057380e+00 -2.39672491e+01 | -1.53696096e+01 -3.37057380e+00 -2.39672491e+01 4 -3.98383426e+00 7.94721303e+00 1.78759267e+01 | -3.98383426e+00 7.94721303e+00 1.78759267e+01 5 1.49580636e+01 -1.28897674e+01 2.78754278e+01 | 1.49580636e+01 -1.28897674e+01 2.78754278e+01 6 4.39538023e+00 8.31312815e+00 -2.17841054e+01 | 4.39538023e+00 8.31312815e+00 -2.17841054e+01 7 -1.53696096e+01 -3.37057380e+00 -2.39672491e+01 | -1.53696096e+01 -3.37057380e+00 -2.39672491e+01 8 -3.98383426e+00 7.94721303e+00 1.78759267e+01 | -3.98383426e+00 7.94721303e+00 1.78759267e+01 9 1.49580636e+01 -1.28897674e+01 2.78754278e+01 | 1.49580636e+01 -1.28897674e+01 2.78754278e+01 10 4.39538023e+00 8.31312815e+00 -2.17841054e+01 | 4.39538023e+00 8.31312815e+00 -2.17841054e+01 11 -1.53696096e+01 -3.37057380e+00 -2.39672491e+01 | -1.53696096e+01 -3.37057380e+00 -2.39672491e+01 12 -3.98383426e+00 7.94721303e+00 1.78759267e+01 | -3.98383426e+00 7.94721303e+00 1.78759267e+01 13 1.49580636e+01 -1.28897674e+01 2.78754278e+01 | 1.49580636e+01 -1.28897674e+01 2.78754278e+01 14 4.39538023e+00 8.31312815e+00 -2.17841054e+01 | 4.39538023e+00 8.31312815e+00 -2.17841054e+01 15 -1.53696096e+01 -3.37057380e+00 -2.39672491e+01 | -1.53696096e+01 -3.37057380e+00 -2.39672491e+01 16 -3.98383426e+00 7.94721303e+00 1.78759267e+01 | -3.98383426e+00 7.94721303e+00 1.78759267e+01 17 1.49580636e+01 -1.28897674e+01 2.78754278e+01 | 1.49580636e+01 -1.28897674e+01 2.78754278e+01 18 4.39538023e+00 8.31312815e+00 -2.17841054e+01 | 4.39538023e+00 8.31312815e+00 -2.17841054e+01 19 -1.53696096e+01 -3.37057380e+00 -2.39672491e+01 | -1.53696096e+01 -3.37057380e+00 -2.39672491e+01 20 -3.98383426e+00 7.94721303e+00 1.78759267e+01 | -3.98383426e+00 7.94721303e+00 1.78759267e+01 21 1.49580636e+01 -1.28897674e+01 2.78754278e+01 | 1.49580636e+01 -1.28897674e+01 2.78754278e+01 22 4.39538023e+00 8.31312815e+00 -2.17841054e+01 | 4.39538023e+00 8.31312815e+00 -2.17841054e+01 23 -1.53696096e+01 -3.37057380e+00 -2.39672491e+01 | -1.53696096e+01 -3.37057380e+00 -2.39672491e+01 24 -3.98383426e+00 7.94721303e+00 1.78759267e+01 | -3.98383426e+00 7.94721303e+00 1.78759267e+01 25 1.49580636e+01 -1.28897674e+01 2.78754278e+01 | 1.49580636e+01 -1.28897674e+01 2.78754278e+01 26 4.39538023e+00 8.31312815e+00 -2.17841054e+01 | 4.39538023e+00 8.31312815e+00 -2.17841054e+01 27 -1.53696096e+01 -3.37057380e+00 -2.39672491e+01 | -1.53696096e+01 -3.37057380e+00 -2.39672491e+01 28 -3.98383426e+00 7.94721303e+00 1.78759267e+01 | -3.98383426e+00 7.94721303e+00 1.78759267e+01 29 1.49580636e+01 -1.28897674e+01 2.78754278e+01 | 1.49580636e+01 -1.28897674e+01 2.78754278e+01 30 4.39538023e+00 8.31312815e+00 -2.17841054e+01 | 4.39538023e+00 8.31312815e+00 -2.17841054e+01 31 -1.53696096e+01 -3.37057380e+00 -2.39672491e+01 | -1.53696096e+01 -3.37057380e+00 -2.39672491e+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)) = 83.68463524630347 2^p V(r_1,...,r_N) = 83.68463524630344 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 1.96764842e+01 1.57070726e+01 -3.07583838e+01 | 1.96764842e+01 1.57070726e+01 -3.07583838e+01 1 -1.92050819e+01 -1.71448760e+01 -2.99300404e+01 | -1.92050819e+01 -1.71448760e+01 -2.99300404e+01 2 -4.36992028e+01 4.30516981e+01 3.96721669e+01 | -4.36992028e+01 4.30516981e+01 3.96721669e+01 3 4.32278005e+01 -4.16138946e+01 2.10162573e+01 | 4.32278005e+01 -4.16138946e+01 2.10162573e+01 4 1.96764842e+01 1.57070726e+01 -3.07583838e+01 | 1.96764842e+01 1.57070726e+01 -3.07583838e+01 5 -1.92050819e+01 -1.71448760e+01 -2.99300404e+01 | -1.92050819e+01 -1.71448760e+01 -2.99300404e+01 6 -4.36992028e+01 4.30516981e+01 3.96721669e+01 | -4.36992028e+01 4.30516981e+01 3.96721669e+01 7 4.32278005e+01 -4.16138946e+01 2.10162573e+01 | 4.32278005e+01 -4.16138946e+01 2.10162573e+01 8 1.96764842e+01 1.57070726e+01 -3.07583838e+01 | 1.96764842e+01 1.57070726e+01 -3.07583838e+01 9 -1.92050819e+01 -1.71448760e+01 -2.99300404e+01 | -1.92050819e+01 -1.71448760e+01 -2.99300404e+01 10 -4.36992028e+01 4.30516981e+01 3.96721669e+01 | -4.36992028e+01 4.30516981e+01 3.96721669e+01 11 4.32278005e+01 -4.16138946e+01 2.10162573e+01 | 4.32278005e+01 -4.16138946e+01 2.10162573e+01 12 1.96764842e+01 1.57070726e+01 -3.07583838e+01 | 1.96764842e+01 1.57070726e+01 -3.07583838e+01 13 -1.92050819e+01 -1.71448760e+01 -2.99300404e+01 | -1.92050819e+01 -1.71448760e+01 -2.99300404e+01 14 -4.36992028e+01 4.30516981e+01 3.96721669e+01 | -4.36992028e+01 4.30516981e+01 3.96721669e+01 15 4.32278005e+01 -4.16138946e+01 2.10162573e+01 | 4.32278005e+01 -4.16138946e+01 2.10162573e+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)) = 8.402991211262394 2^p V(r_1,...,r_N) = 8.402991211262416 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 1.41111281e+01 -1.98291080e+01 1.77598205e+01 | 1.41111281e+01 -1.98291080e+01 1.77598205e+01 1 -6.62431666e+00 1.58995586e+01 -4.26984267e-01 | -6.62431666e+00 1.58995586e+01 -4.26984267e-01 2 -1.10584547e+01 -1.46349166e+01 -1.21414534e+01 | -1.10584547e+01 -1.46349166e+01 -1.21414534e+01 3 3.57164329e+00 1.85644660e+01 -5.19138279e+00 | 3.57164329e+00 1.85644660e+01 -5.19138279e+00 4 1.41111281e+01 -1.98291080e+01 1.77598205e+01 | 1.41111281e+01 -1.98291080e+01 1.77598205e+01 5 -6.62431666e+00 1.58995586e+01 -4.26984267e-01 | -6.62431666e+00 1.58995586e+01 -4.26984267e-01 6 -1.10584547e+01 -1.46349166e+01 -1.21414534e+01 | -1.10584547e+01 -1.46349166e+01 -1.21414534e+01 7 3.57164329e+00 1.85644660e+01 -5.19138279e+00 | 3.57164329e+00 1.85644660e+01 -5.19138279e+00 8 1.41111281e+01 -1.98291080e+01 1.77598205e+01 | 1.41111281e+01 -1.98291080e+01 1.77598205e+01 9 -6.62431666e+00 1.58995586e+01 -4.26984267e-01 | -6.62431666e+00 1.58995586e+01 -4.26984267e-01 10 -1.10584547e+01 -1.46349166e+01 -1.21414534e+01 | -1.10584547e+01 -1.46349166e+01 -1.21414534e+01 11 3.57164329e+00 1.85644660e+01 -5.19138279e+00 | 3.57164329e+00 1.85644660e+01 -5.19138279e+00 12 1.41111281e+01 -1.98291080e+01 1.77598205e+01 | 1.41111281e+01 -1.98291080e+01 1.77598205e+01 13 -6.62431666e+00 1.58995586e+01 -4.26984267e-01 | -6.62431666e+00 1.58995586e+01 -4.26984267e-01 14 -1.10584547e+01 -1.46349166e+01 -1.21414534e+01 | -1.10584547e+01 -1.46349166e+01 -1.21414534e+01 15 3.57164329e+00 1.85644660e+01 -5.19138279e+00 | 3.57164329e+00 1.85644660e+01 -5.19138279e+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)) = 6.252386970990637 2^p V(r_1,...,r_N) = 6.252386970990624 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 1.47238262e+01 -1.51967391e+01 -1.44521180e+01 | 1.47238262e+01 -1.51967391e+01 -1.44521180e+01 1 -4.83267343e+00 3.11482706e+01 -1.81194044e+01 | -4.83267343e+00 3.11482706e+01 -1.81194044e+01 2 -7.70866379e+00 -2.08010677e+01 2.68439289e+01 | -7.70866379e+00 -2.08010677e+01 2.68439289e+01 3 -2.18248902e+00 4.84953622e+00 5.72759356e+00 | -2.18248902e+00 4.84953622e+00 5.72759356e+00 4 1.47238262e+01 -1.51967391e+01 -1.44521180e+01 | 1.47238262e+01 -1.51967391e+01 -1.44521180e+01 5 -4.83267343e+00 3.11482706e+01 -1.81194044e+01 | -4.83267343e+00 3.11482706e+01 -1.81194044e+01 6 -7.70866379e+00 -2.08010677e+01 2.68439289e+01 | -7.70866379e+00 -2.08010677e+01 2.68439289e+01 7 -2.18248902e+00 4.84953622e+00 5.72759356e+00 | -2.18248902e+00 4.84953622e+00 5.72759356e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -16.79742987537502 2^p V(r_1,...,r_N) = -16.797429875375055 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 -1.27589691e+01 -1.03022726e+01 -5.66219078e+00 | -1.27589691e+01 -1.03022726e+01 -5.66219078e+00 1 1.38473920e+01 1.06419726e+01 -3.22580718e+00 | 1.38473920e+01 1.06419726e+01 -3.22580718e+00 2 8.52985422e+00 -6.57329570e+00 1.42727218e+00 | 8.52985422e+00 -6.57329570e+00 1.42727218e+00 3 -9.61827716e+00 6.23359572e+00 7.46072577e+00 | -9.61827716e+00 6.23359572e+00 7.46072577e+00 4 -1.27589691e+01 -1.03022726e+01 -5.66219078e+00 | -1.27589691e+01 -1.03022726e+01 -5.66219078e+00 5 1.38473920e+01 1.06419726e+01 -3.22580718e+00 | 1.38473920e+01 1.06419726e+01 -3.22580718e+00 6 8.52985422e+00 -6.57329570e+00 1.42727218e+00 | 8.52985422e+00 -6.57329570e+00 1.42727218e+00 7 -9.61827716e+00 6.23359572e+00 7.46072577e+00 | -9.61827716e+00 6.23359572e+00 7.46072577e+00 8 -1.27589691e+01 -1.03022726e+01 -5.66219078e+00 | -1.27589691e+01 -1.03022726e+01 -5.66219078e+00 9 1.38473920e+01 1.06419726e+01 -3.22580718e+00 | 1.38473920e+01 1.06419726e+01 -3.22580718e+00 10 8.52985422e+00 -6.57329570e+00 1.42727218e+00 | 8.52985422e+00 -6.57329570e+00 1.42727218e+00 11 -9.61827716e+00 6.23359572e+00 7.46072577e+00 | -9.61827716e+00 6.23359572e+00 7.46072577e+00 12 -1.27589691e+01 -1.03022726e+01 -5.66219078e+00 | -1.27589691e+01 -1.03022726e+01 -5.66219078e+00 13 1.38473920e+01 1.06419726e+01 -3.22580718e+00 | 1.38473920e+01 1.06419726e+01 -3.22580718e+00 14 8.52985422e+00 -6.57329570e+00 1.42727218e+00 | 8.52985422e+00 -6.57329570e+00 1.42727218e+00 15 -9.61827716e+00 6.23359572e+00 7.46072577e+00 | -9.61827716e+00 6.23359572e+00 7.46072577e+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)) = 15.698066408794451 2^p V(r_1,...,r_N) = 15.698066408794444 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 -1.46077040e+01 1.12286316e+01 -2.14916795e+01 | -1.46077040e+01 1.12286316e+01 -2.14916795e+01 1 1.72071720e+01 -1.79391989e+01 -2.56596476e+01 | 1.72071720e+01 -1.79391989e+01 -2.56596476e+01 2 1.67144754e+01 2.01874331e+01 2.64684979e+01 | 1.67144754e+01 2.01874331e+01 2.64684979e+01 3 -1.93139435e+01 -1.34768657e+01 2.06828291e+01 | -1.93139435e+01 -1.34768657e+01 2.06828291e+01 4 -1.46077040e+01 1.12286316e+01 -2.14916795e+01 | -1.46077040e+01 1.12286316e+01 -2.14916795e+01 5 1.72071720e+01 -1.79391989e+01 -2.56596476e+01 | 1.72071720e+01 -1.79391989e+01 -2.56596476e+01 6 1.67144754e+01 2.01874331e+01 2.64684979e+01 | 1.67144754e+01 2.01874331e+01 2.64684979e+01 7 -1.93139435e+01 -1.34768657e+01 2.06828291e+01 | -1.93139435e+01 -1.34768657e+01 2.06828291e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FFT (Configuration in file "config-Fe-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1.6132320853817492 2^p V(r_1,...,r_N) = 1.6132320853817264 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 -8.95038598e+00 -1.97971066e+01 1.59281060e+01 | -8.95038598e+00 -1.97971066e+01 1.59281060e+01 1 8.29242152e+00 1.05707166e+01 4.82632655e+00 | 8.29242152e+00 1.05707166e+01 4.82632655e+00 2 1.53285072e+01 -1.44704883e+01 -5.22116484e+00 | 1.53285072e+01 -1.44704883e+01 -5.22116484e+00 3 -1.46705427e+01 2.36968784e+01 -1.55332677e+01 | -1.46705427e+01 2.36968784e+01 -1.55332677e+01 4 -8.95038598e+00 -1.97971066e+01 1.59281060e+01 | -8.95038598e+00 -1.97971066e+01 1.59281060e+01 5 8.29242152e+00 1.05707166e+01 4.82632655e+00 | 8.29242152e+00 1.05707166e+01 4.82632655e+00 6 1.53285072e+01 -1.44704883e+01 -5.22116484e+00 | 1.53285072e+01 -1.44704883e+01 -5.22116484e+00 7 -1.46705427e+01 2.36968784e+01 -1.55332677e+01 | -1.46705427e+01 2.36968784e+01 -1.55332677e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = TTT (Configuration in file "config-CFe-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -107.68054573908566 2^p V(r_1,...,r_N) = -107.68054573908591 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 -1.72576736e+00 2.22646440e+00 -2.76254260e+00 | -1.72576736e+00 2.22646440e+00 -2.76254260e+00 1 1.86191933e+00 1.56354755e+00 5.11514650e+00 | 1.86191933e+00 1.56354755e+00 5.11514650e+00 2 1.53881303e+01 8.29387084e+00 -2.06376620e+00 | 1.53881303e+01 8.29387084e+00 -2.06376620e+00 3 -1.55242822e+01 -1.20838828e+01 -2.88837703e-01 | -1.55242822e+01 -1.20838828e+01 -2.88837703e-01 4 -1.72576736e+00 2.22646440e+00 -2.76254260e+00 | -1.72576736e+00 2.22646440e+00 -2.76254260e+00 5 1.86191933e+00 1.56354755e+00 5.11514650e+00 | 1.86191933e+00 1.56354755e+00 5.11514650e+00 6 1.53881303e+01 8.29387084e+00 -2.06376620e+00 | 1.53881303e+01 8.29387084e+00 -2.06376620e+00 7 -1.55242822e+01 -1.20838828e+01 -2.88837703e-01 | -1.55242822e+01 -1.20838828e+01 -2.88837703e-01 8 -1.72576736e+00 2.22646440e+00 -2.76254260e+00 | -1.72576736e+00 2.22646440e+00 -2.76254260e+00 9 1.86191933e+00 1.56354755e+00 5.11514650e+00 | 1.86191933e+00 1.56354755e+00 5.11514650e+00 10 1.53881303e+01 8.29387084e+00 -2.06376620e+00 | 1.53881303e+01 8.29387084e+00 -2.06376620e+00 11 -1.55242822e+01 -1.20838828e+01 -2.88837703e-01 | -1.55242822e+01 -1.20838828e+01 -2.88837703e-01 12 -1.72576736e+00 2.22646440e+00 -2.76254260e+00 | -1.72576736e+00 2.22646440e+00 -2.76254260e+00 13 1.86191933e+00 1.56354755e+00 5.11514650e+00 | 1.86191933e+00 1.56354755e+00 5.11514650e+00 14 1.53881303e+01 8.29387084e+00 -2.06376620e+00 | 1.53881303e+01 8.29387084e+00 -2.06376620e+00 15 -1.55242822e+01 -1.20838828e+01 -2.88837703e-01 | -1.55242822e+01 -1.20838828e+01 -2.88837703e-01 16 -1.72576736e+00 2.22646440e+00 -2.76254260e+00 | -1.72576736e+00 2.22646440e+00 -2.76254260e+00 17 1.86191933e+00 1.56354755e+00 5.11514650e+00 | 1.86191933e+00 1.56354755e+00 5.11514650e+00 18 1.53881303e+01 8.29387084e+00 -2.06376620e+00 | 1.53881303e+01 8.29387084e+00 -2.06376620e+00 19 -1.55242822e+01 -1.20838828e+01 -2.88837703e-01 | -1.55242822e+01 -1.20838828e+01 -2.88837703e-01 20 -1.72576736e+00 2.22646440e+00 -2.76254260e+00 | -1.72576736e+00 2.22646440e+00 -2.76254260e+00 21 1.86191933e+00 1.56354755e+00 5.11514650e+00 | 1.86191933e+00 1.56354755e+00 5.11514650e+00 22 1.53881303e+01 8.29387084e+00 -2.06376620e+00 | 1.53881303e+01 8.29387084e+00 -2.06376620e+00 23 -1.55242822e+01 -1.20838828e+01 -2.88837703e-01 | -1.55242822e+01 -1.20838828e+01 -2.88837703e-01 24 -1.72576736e+00 2.22646440e+00 -2.76254260e+00 | -1.72576736e+00 2.22646440e+00 -2.76254260e+00 25 1.86191933e+00 1.56354755e+00 5.11514650e+00 | 1.86191933e+00 1.56354755e+00 5.11514650e+00 26 1.53881303e+01 8.29387084e+00 -2.06376620e+00 | 1.53881303e+01 8.29387084e+00 -2.06376620e+00 27 -1.55242822e+01 -1.20838828e+01 -2.88837703e-01 | -1.55242822e+01 -1.20838828e+01 -2.88837703e-01 28 -1.72576736e+00 2.22646440e+00 -2.76254260e+00 | -1.72576736e+00 2.22646440e+00 -2.76254260e+00 29 1.86191933e+00 1.56354755e+00 5.11514650e+00 | 1.86191933e+00 1.56354755e+00 5.11514650e+00 30 1.53881303e+01 8.29387084e+00 -2.06376620e+00 | 1.53881303e+01 8.29387084e+00 -2.06376620e+00 31 -1.55242822e+01 -1.20838828e+01 -2.88837703e-01 | -1.55242822e+01 -1.20838828e+01 -2.88837703e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = TTF (Configuration in file "config-CFe-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -55.268930348514964 2^p V(r_1,...,r_N) = -55.26893034851495 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 -6.33754370e+00 -1.90511391e+00 -1.15504469e+01 | -6.33754370e+00 -1.90511391e+00 -1.15504469e+01 1 7.63771731e-01 6.28948673e+00 -4.80508024e+00 | 7.63771731e-01 6.28948673e+00 -4.80508024e+00 2 5.26146314e+00 -3.57517086e+00 1.79136139e+01 | 5.26146314e+00 -3.57517086e+00 1.79136139e+01 3 3.12308831e-01 -8.09201951e-01 -1.55808674e+00 | 3.12308831e-01 -8.09201951e-01 -1.55808674e+00 4 -6.33754370e+00 -1.90511391e+00 -1.15504469e+01 | -6.33754370e+00 -1.90511391e+00 -1.15504469e+01 5 7.63771731e-01 6.28948673e+00 -4.80508024e+00 | 7.63771731e-01 6.28948673e+00 -4.80508024e+00 6 5.26146314e+00 -3.57517086e+00 1.79136139e+01 | 5.26146314e+00 -3.57517086e+00 1.79136139e+01 7 3.12308831e-01 -8.09201951e-01 -1.55808674e+00 | 3.12308831e-01 -8.09201951e-01 -1.55808674e+00 8 -6.33754370e+00 -1.90511391e+00 -1.15504469e+01 | -6.33754370e+00 -1.90511391e+00 -1.15504469e+01 9 7.63771731e-01 6.28948673e+00 -4.80508024e+00 | 7.63771731e-01 6.28948673e+00 -4.80508024e+00 10 5.26146314e+00 -3.57517086e+00 1.79136139e+01 | 5.26146314e+00 -3.57517086e+00 1.79136139e+01 11 3.12308831e-01 -8.09201951e-01 -1.55808674e+00 | 3.12308831e-01 -8.09201951e-01 -1.55808674e+00 12 -6.33754370e+00 -1.90511391e+00 -1.15504469e+01 | -6.33754370e+00 -1.90511391e+00 -1.15504469e+01 13 7.63771731e-01 6.28948673e+00 -4.80508024e+00 | 7.63771731e-01 6.28948673e+00 -4.80508024e+00 14 5.26146314e+00 -3.57517086e+00 1.79136139e+01 | 5.26146314e+00 -3.57517086e+00 1.79136139e+01 15 3.12308831e-01 -8.09201951e-01 -1.55808674e+00 | 3.12308831e-01 -8.09201951e-01 -1.55808674e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = TFT (Configuration in file "config-CFe-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -57.68672633594039 2^p V(r_1,...,r_N) = -57.686726335940406 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 -1.06950206e+01 -1.51576720e+01 2.91755173e+00 | -1.06950206e+01 -1.51576720e+01 2.91755173e+00 1 1.18379073e+01 1.54532824e+01 3.48588381e+00 | 1.18379073e+01 1.54532824e+01 3.48588381e+00 2 3.13973780e+00 3.04674780e+00 -3.59613282e+00 | 3.13973780e+00 3.04674780e+00 -3.59613282e+00 3 -4.28262449e+00 -3.34235823e+00 -2.80730272e+00 | -4.28262449e+00 -3.34235823e+00 -2.80730272e+00 4 -1.06950206e+01 -1.51576720e+01 2.91755173e+00 | -1.06950206e+01 -1.51576720e+01 2.91755173e+00 5 1.18379073e+01 1.54532824e+01 3.48588381e+00 | 1.18379073e+01 1.54532824e+01 3.48588381e+00 6 3.13973780e+00 3.04674780e+00 -3.59613282e+00 | 3.13973780e+00 3.04674780e+00 -3.59613282e+00 7 -4.28262449e+00 -3.34235823e+00 -2.80730272e+00 | -4.28262449e+00 -3.34235823e+00 -2.80730272e+00 8 -1.06950206e+01 -1.51576720e+01 2.91755173e+00 | -1.06950206e+01 -1.51576720e+01 2.91755173e+00 9 1.18379073e+01 1.54532824e+01 3.48588381e+00 | 1.18379073e+01 1.54532824e+01 3.48588381e+00 10 3.13973780e+00 3.04674780e+00 -3.59613282e+00 | 3.13973780e+00 3.04674780e+00 -3.59613282e+00 11 -4.28262449e+00 -3.34235823e+00 -2.80730272e+00 | -4.28262449e+00 -3.34235823e+00 -2.80730272e+00 12 -1.06950206e+01 -1.51576720e+01 2.91755173e+00 | -1.06950206e+01 -1.51576720e+01 2.91755173e+00 13 1.18379073e+01 1.54532824e+01 3.48588381e+00 | 1.18379073e+01 1.54532824e+01 3.48588381e+00 14 3.13973780e+00 3.04674780e+00 -3.59613282e+00 | 3.13973780e+00 3.04674780e+00 -3.59613282e+00 15 -4.28262449e+00 -3.34235823e+00 -2.80730272e+00 | -4.28262449e+00 -3.34235823e+00 -2.80730272e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = TFF (Configuration in file "config-CFe-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -31.792867060527236 2^p V(r_1,...,r_N) = -31.79286706052725 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 -6.77396034e-01 6.76644971e+00 9.54878480e-01 | -6.77396034e-01 6.76644971e+00 9.54878480e-01 1 2.06862083e+00 -1.65120308e+00 -1.26800889e+00 | 2.06862083e+00 -1.65120308e+00 -1.26800889e+00 2 -1.75944422e+00 -8.00091763e+00 1.85085455e+00 | -1.75944422e+00 -8.00091763e+00 1.85085455e+00 3 3.68219423e-01 2.88567100e+00 -1.53772414e+00 | 3.68219423e-01 2.88567100e+00 -1.53772414e+00 4 -6.77396034e-01 6.76644971e+00 9.54878480e-01 | -6.77396034e-01 6.76644971e+00 9.54878480e-01 5 2.06862083e+00 -1.65120308e+00 -1.26800889e+00 | 2.06862083e+00 -1.65120308e+00 -1.26800889e+00 6 -1.75944422e+00 -8.00091763e+00 1.85085455e+00 | -1.75944422e+00 -8.00091763e+00 1.85085455e+00 7 3.68219423e-01 2.88567100e+00 -1.53772414e+00 | 3.68219423e-01 2.88567100e+00 -1.53772414e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = FTT (Configuration in file "config-CFe-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -57.32109795362782 2^p V(r_1,...,r_N) = -57.32109795362783 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 2.13491279e+00 1.90142314e+00 1.96849420e+00 | 2.13491279e+00 1.90142314e+00 1.96849420e+00 1 -3.73443581e+00 -7.06101477e+00 4.02408348e+00 | -3.73443581e+00 -7.06101477e+00 4.02408348e+00 2 -1.73615029e+00 6.48963889e+00 -4.63748105e+00 | -1.73615029e+00 6.48963889e+00 -4.63748105e+00 3 3.33567332e+00 -1.33004726e+00 -1.35509663e+00 | 3.33567332e+00 -1.33004726e+00 -1.35509663e+00 4 2.13491279e+00 1.90142314e+00 1.96849420e+00 | 2.13491279e+00 1.90142314e+00 1.96849420e+00 5 -3.73443581e+00 -7.06101477e+00 4.02408348e+00 | -3.73443581e+00 -7.06101477e+00 4.02408348e+00 6 -1.73615029e+00 6.48963889e+00 -4.63748105e+00 | -1.73615029e+00 6.48963889e+00 -4.63748105e+00 7 3.33567332e+00 -1.33004726e+00 -1.35509663e+00 | 3.33567332e+00 -1.33004726e+00 -1.35509663e+00 8 2.13491279e+00 1.90142314e+00 1.96849420e+00 | 2.13491279e+00 1.90142314e+00 1.96849420e+00 9 -3.73443581e+00 -7.06101477e+00 4.02408348e+00 | -3.73443581e+00 -7.06101477e+00 4.02408348e+00 10 -1.73615029e+00 6.48963889e+00 -4.63748105e+00 | -1.73615029e+00 6.48963889e+00 -4.63748105e+00 11 3.33567332e+00 -1.33004726e+00 -1.35509663e+00 | 3.33567332e+00 -1.33004726e+00 -1.35509663e+00 12 2.13491279e+00 1.90142314e+00 1.96849420e+00 | 2.13491279e+00 1.90142314e+00 1.96849420e+00 13 -3.73443581e+00 -7.06101477e+00 4.02408348e+00 | -3.73443581e+00 -7.06101477e+00 4.02408348e+00 14 -1.73615029e+00 6.48963889e+00 -4.63748105e+00 | -1.73615029e+00 6.48963889e+00 -4.63748105e+00 15 3.33567332e+00 -1.33004726e+00 -1.35509663e+00 | 3.33567332e+00 -1.33004726e+00 -1.35509663e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = FTF (Configuration in file "config-CFe-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -20.09694716814431 2^p V(r_1,...,r_N) = -20.09694716814431 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 -5.20622060e+00 1.17993889e+01 2.95330766e+00 | -5.20622060e+00 1.17993889e+01 2.95330766e+00 1 2.39361912e+01 -6.18126567e+00 -1.75608092e+01 | 2.39361912e+01 -6.18126567e+00 -1.75608092e+01 2 -2.70058253e+00 9.39700066e-01 -5.06274054e+00 | -2.70058253e+00 9.39700066e-01 -5.06274054e+00 3 -1.60293880e+01 -6.55782325e+00 1.96702421e+01 | -1.60293880e+01 -6.55782325e+00 1.96702421e+01 4 -5.20622060e+00 1.17993889e+01 2.95330766e+00 | -5.20622060e+00 1.17993889e+01 2.95330766e+00 5 2.39361912e+01 -6.18126567e+00 -1.75608092e+01 | 2.39361912e+01 -6.18126567e+00 -1.75608092e+01 6 -2.70058253e+00 9.39700066e-01 -5.06274054e+00 | -2.70058253e+00 9.39700066e-01 -5.06274054e+00 7 -1.60293880e+01 -6.55782325e+00 1.96702421e+01 | -1.60293880e+01 -6.55782325e+00 1.96702421e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = FFT (Configuration in file "config-CFe-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -27.488425006400508 2^p V(r_1,...,r_N) = -27.488425006400504 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 -1.08635066e+01 -8.26781733e+00 -8.43562141e+00 | -1.08635066e+01 -8.26781733e+00 -8.43562141e+00 1 6.59206454e+00 5.34690280e+00 1.22629929e+00 | 6.59206454e+00 5.34690280e+00 1.22629929e+00 2 1.18020601e+01 -6.94395192e+00 5.26005587e+00 | 1.18020601e+01 -6.94395192e+00 5.26005587e+00 3 -7.53061807e+00 9.86486645e+00 1.94926626e+00 | -7.53061807e+00 9.86486645e+00 1.94926626e+00 4 -1.08635066e+01 -8.26781733e+00 -8.43562141e+00 | -1.08635066e+01 -8.26781733e+00 -8.43562141e+00 5 6.59206454e+00 5.34690280e+00 1.22629929e+00 | 6.59206454e+00 5.34690280e+00 1.22629929e+00 6 1.18020601e+01 -6.94395192e+00 5.26005587e+00 | 1.18020601e+01 -6.94395192e+00 5.26005587e+00 7 -7.53061807e+00 9.86486645e+00 1.94926626e+00 | -7.53061807e+00 9.86486645e+00 1.94926626e+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. === Verification check vc-periodicity-support end (2019-07-11 07:54:13) ===