!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_000 Supported species : Fe H O random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ 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)) = -89.2241925625633 2^p V(r_1,...,r_N) = -89.2241925625522 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 2.95389873e+00 -2.72080059e+00 -4.20187599e+00 | 2.95389873e+00 -2.72080059e+00 -4.20187599e+00 1 -3.33140512e+00 1.18288497e+00 5.21711935e-01 | -3.33140512e+00 1.18288497e+00 5.21711935e-01 2 -2.45421922e+00 -9.66334115e-01 1.78522172e+00 | -2.45421922e+00 -9.66334115e-01 1.78522172e+00 3 2.83172562e+00 2.50424973e+00 1.89494234e+00 | 2.83172562e+00 2.50424973e+00 1.89494234e+00 4 2.95389873e+00 -2.72080059e+00 -4.20187599e+00 | 2.95389873e+00 -2.72080059e+00 -4.20187599e+00 5 -3.33140512e+00 1.18288497e+00 5.21711935e-01 | -3.33140512e+00 1.18288497e+00 5.21711935e-01 6 -2.45421922e+00 -9.66334115e-01 1.78522172e+00 | -2.45421922e+00 -9.66334115e-01 1.78522172e+00 7 2.83172562e+00 2.50424973e+00 1.89494234e+00 | 2.83172562e+00 2.50424973e+00 1.89494234e+00 8 2.95389873e+00 -2.72080059e+00 -4.20187599e+00 | 2.95389873e+00 -2.72080059e+00 -4.20187599e+00 9 -3.33140512e+00 1.18288497e+00 5.21711935e-01 | -3.33140512e+00 1.18288497e+00 5.21711935e-01 10 -2.45421922e+00 -9.66334115e-01 1.78522172e+00 | -2.45421922e+00 -9.66334115e-01 1.78522172e+00 11 2.83172562e+00 2.50424973e+00 1.89494234e+00 | 2.83172562e+00 2.50424973e+00 1.89494234e+00 12 2.95389873e+00 -2.72080059e+00 -4.20187599e+00 | 2.95389873e+00 -2.72080059e+00 -4.20187599e+00 13 -3.33140512e+00 1.18288497e+00 5.21711935e-01 | -3.33140512e+00 1.18288497e+00 5.21711935e-01 14 -2.45421922e+00 -9.66334115e-01 1.78522172e+00 | -2.45421922e+00 -9.66334115e-01 1.78522172e+00 15 2.83172562e+00 2.50424973e+00 1.89494234e+00 | 2.83172562e+00 2.50424973e+00 1.89494234e+00 16 2.95389873e+00 -2.72080059e+00 -4.20187599e+00 | 2.95389873e+00 -2.72080059e+00 -4.20187599e+00 17 -3.33140512e+00 1.18288497e+00 5.21711935e-01 | -3.33140512e+00 1.18288497e+00 5.21711935e-01 18 -2.45421922e+00 -9.66334115e-01 1.78522172e+00 | -2.45421922e+00 -9.66334115e-01 1.78522172e+00 19 2.83172562e+00 2.50424973e+00 1.89494234e+00 | 2.83172562e+00 2.50424973e+00 1.89494234e+00 20 2.95389873e+00 -2.72080059e+00 -4.20187599e+00 | 2.95389873e+00 -2.72080059e+00 -4.20187599e+00 21 -3.33140512e+00 1.18288497e+00 5.21711935e-01 | -3.33140512e+00 1.18288497e+00 5.21711935e-01 22 -2.45421922e+00 -9.66334115e-01 1.78522172e+00 | -2.45421922e+00 -9.66334115e-01 1.78522172e+00 23 2.83172562e+00 2.50424973e+00 1.89494234e+00 | 2.83172562e+00 2.50424973e+00 1.89494234e+00 24 2.95389873e+00 -2.72080059e+00 -4.20187599e+00 | 2.95389873e+00 -2.72080059e+00 -4.20187599e+00 25 -3.33140512e+00 1.18288497e+00 5.21711935e-01 | -3.33140512e+00 1.18288497e+00 5.21711935e-01 26 -2.45421922e+00 -9.66334115e-01 1.78522172e+00 | -2.45421922e+00 -9.66334115e-01 1.78522172e+00 27 2.83172562e+00 2.50424973e+00 1.89494234e+00 | 2.83172562e+00 2.50424973e+00 1.89494234e+00 28 2.95389873e+00 -2.72080059e+00 -4.20187599e+00 | 2.95389873e+00 -2.72080059e+00 -4.20187599e+00 29 -3.33140512e+00 1.18288497e+00 5.21711935e-01 | -3.33140512e+00 1.18288497e+00 5.21711935e-01 30 -2.45421922e+00 -9.66334115e-01 1.78522172e+00 | -2.45421922e+00 -9.66334115e-01 1.78522172e+00 31 2.83172562e+00 2.50424973e+00 1.89494234e+00 | 2.83172562e+00 2.50424973e+00 1.89494234e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTF (Configuration in file "config-Fe-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -32.60041727617886 2^p V(r_1,...,r_N) = -32.60041727617908 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 -1.37181124e+00 -1.98982957e+00 -4.58269640e+00 | -1.37181124e+00 -1.98982957e+00 -4.58269640e+00 1 8.77802086e-01 8.60700039e-01 -6.57385241e+00 | 8.77802086e-01 8.60700039e-01 -6.57385241e+00 2 -1.45458053e+00 2.95314512e+00 5.48254566e+00 | -1.45458053e+00 2.95314512e+00 5.48254566e+00 3 1.94858969e+00 -1.82401558e+00 5.67400315e+00 | 1.94858969e+00 -1.82401558e+00 5.67400315e+00 4 -1.37181124e+00 -1.98982957e+00 -4.58269640e+00 | -1.37181124e+00 -1.98982957e+00 -4.58269640e+00 5 8.77802086e-01 8.60700039e-01 -6.57385241e+00 | 8.77802086e-01 8.60700039e-01 -6.57385241e+00 6 -1.45458053e+00 2.95314512e+00 5.48254566e+00 | -1.45458053e+00 2.95314512e+00 5.48254566e+00 7 1.94858969e+00 -1.82401558e+00 5.67400315e+00 | 1.94858969e+00 -1.82401558e+00 5.67400315e+00 8 -1.37181124e+00 -1.98982957e+00 -4.58269640e+00 | -1.37181124e+00 -1.98982957e+00 -4.58269640e+00 9 8.77802086e-01 8.60700039e-01 -6.57385241e+00 | 8.77802086e-01 8.60700039e-01 -6.57385241e+00 10 -1.45458053e+00 2.95314512e+00 5.48254566e+00 | -1.45458053e+00 2.95314512e+00 5.48254566e+00 11 1.94858969e+00 -1.82401558e+00 5.67400315e+00 | 1.94858969e+00 -1.82401558e+00 5.67400315e+00 12 -1.37181124e+00 -1.98982957e+00 -4.58269640e+00 | -1.37181124e+00 -1.98982957e+00 -4.58269640e+00 13 8.77802086e-01 8.60700039e-01 -6.57385241e+00 | 8.77802086e-01 8.60700039e-01 -6.57385241e+00 14 -1.45458053e+00 2.95314512e+00 5.48254566e+00 | -1.45458053e+00 2.95314512e+00 5.48254566e+00 15 1.94858969e+00 -1.82401558e+00 5.67400315e+00 | 1.94858969e+00 -1.82401558e+00 5.67400315e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -28.63073344853277 2^p V(r_1,...,r_N) = -28.630733448532663 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 -2.97963840e+00 -5.29811086e+00 -3.17981325e+00 | -2.97963840e+00 -5.29811086e+00 -3.17981325e+00 1 -1.23088119e+00 6.68312087e+00 -3.65467848e+00 | -1.23088119e+00 6.68312087e+00 -3.65467848e+00 2 1.43843118e+00 -6.60411623e+00 3.90859360e+00 | 1.43843118e+00 -6.60411623e+00 3.90859360e+00 3 2.77208840e+00 5.21910622e+00 2.92589813e+00 | 2.77208840e+00 5.21910622e+00 2.92589813e+00 4 -2.97963840e+00 -5.29811086e+00 -3.17981325e+00 | -2.97963840e+00 -5.29811086e+00 -3.17981325e+00 5 -1.23088119e+00 6.68312087e+00 -3.65467848e+00 | -1.23088119e+00 6.68312087e+00 -3.65467848e+00 6 1.43843118e+00 -6.60411623e+00 3.90859360e+00 | 1.43843118e+00 -6.60411623e+00 3.90859360e+00 7 2.77208840e+00 5.21910622e+00 2.92589813e+00 | 2.77208840e+00 5.21910622e+00 2.92589813e+00 8 -2.97963840e+00 -5.29811086e+00 -3.17981325e+00 | -2.97963840e+00 -5.29811086e+00 -3.17981325e+00 9 -1.23088119e+00 6.68312087e+00 -3.65467848e+00 | -1.23088119e+00 6.68312087e+00 -3.65467848e+00 10 1.43843118e+00 -6.60411623e+00 3.90859360e+00 | 1.43843118e+00 -6.60411623e+00 3.90859360e+00 11 2.77208840e+00 5.21910622e+00 2.92589813e+00 | 2.77208840e+00 5.21910622e+00 2.92589813e+00 12 -2.97963840e+00 -5.29811086e+00 -3.17981325e+00 | -2.97963840e+00 -5.29811086e+00 -3.17981325e+00 13 -1.23088119e+00 6.68312087e+00 -3.65467848e+00 | -1.23088119e+00 6.68312087e+00 -3.65467848e+00 14 1.43843118e+00 -6.60411623e+00 3.90859360e+00 | 1.43843118e+00 -6.60411623e+00 3.90859360e+00 15 2.77208840e+00 5.21910622e+00 2.92589813e+00 | 2.77208840e+00 5.21910622e+00 2.92589813e+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)) = -6.438436042387263 2^p V(r_1,...,r_N) = -6.438436042387246 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 -2.23156113e+00 -6.67864940e+00 -7.31267048e+00 | -2.23156113e+00 -6.67864940e+00 -7.31267048e+00 1 2.06277606e+00 4.83513641e+00 -5.32478610e+00 | 2.06277606e+00 4.83513641e+00 -5.32478610e+00 2 5.00037627e+00 -7.02010693e+00 6.03057601e+00 | 5.00037627e+00 -7.02010693e+00 6.03057601e+00 3 -4.83159120e+00 8.86361992e+00 6.60688056e+00 | -4.83159120e+00 8.86361992e+00 6.60688056e+00 4 -2.23156113e+00 -6.67864940e+00 -7.31267048e+00 | -2.23156113e+00 -6.67864940e+00 -7.31267048e+00 5 2.06277606e+00 4.83513641e+00 -5.32478610e+00 | 2.06277606e+00 4.83513641e+00 -5.32478610e+00 6 5.00037627e+00 -7.02010693e+00 6.03057601e+00 | 5.00037627e+00 -7.02010693e+00 6.03057601e+00 7 -4.83159120e+00 8.86361992e+00 6.60688056e+00 | -4.83159120e+00 8.86361992e+00 6.60688056e+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)) = -26.316769329685798 2^p V(r_1,...,r_N) = -26.316769329685794 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 -5.12984992e+00 -7.22986229e-01 -1.12348292e+00 | -5.12984992e+00 -7.22986229e-01 -1.12348292e+00 1 5.63910751e+00 -4.02013803e+00 2.39726415e+00 | 5.63910751e+00 -4.02013803e+00 2.39726415e+00 2 5.69960760e+00 4.60383716e+00 -4.02022799e+00 | 5.69960760e+00 4.60383716e+00 -4.02022799e+00 3 -6.20886520e+00 1.39287095e-01 2.74644677e+00 | -6.20886520e+00 1.39287095e-01 2.74644677e+00 4 -5.12984992e+00 -7.22986229e-01 -1.12348292e+00 | -5.12984992e+00 -7.22986229e-01 -1.12348292e+00 5 5.63910751e+00 -4.02013803e+00 2.39726415e+00 | 5.63910751e+00 -4.02013803e+00 2.39726415e+00 6 5.69960760e+00 4.60383716e+00 -4.02022799e+00 | 5.69960760e+00 4.60383716e+00 -4.02022799e+00 7 -6.20886520e+00 1.39287095e-01 2.74644677e+00 | -6.20886520e+00 1.39287095e-01 2.74644677e+00 8 -5.12984992e+00 -7.22986229e-01 -1.12348292e+00 | -5.12984992e+00 -7.22986229e-01 -1.12348292e+00 9 5.63910751e+00 -4.02013803e+00 2.39726415e+00 | 5.63910751e+00 -4.02013803e+00 2.39726415e+00 10 5.69960760e+00 4.60383716e+00 -4.02022799e+00 | 5.69960760e+00 4.60383716e+00 -4.02022799e+00 11 -6.20886520e+00 1.39287095e-01 2.74644677e+00 | -6.20886520e+00 1.39287095e-01 2.74644677e+00 12 -5.12984992e+00 -7.22986229e-01 -1.12348292e+00 | -5.12984992e+00 -7.22986229e-01 -1.12348292e+00 13 5.63910751e+00 -4.02013803e+00 2.39726415e+00 | 5.63910751e+00 -4.02013803e+00 2.39726415e+00 14 5.69960760e+00 4.60383716e+00 -4.02022799e+00 | 5.69960760e+00 4.60383716e+00 -4.02022799e+00 15 -6.20886520e+00 1.39287095e-01 2.74644677e+00 | -6.20886520e+00 1.39287095e-01 2.74644677e+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)) = -3.6671196832369226 2^p V(r_1,...,r_N) = -3.667119683236928 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 -8.68405990e+00 2.97750436e+00 -7.45908099e+00 | -8.68405990e+00 2.97750436e+00 -7.45908099e+00 1 6.42229211e+00 -5.13921902e+00 -7.93445885e+00 | 6.42229211e+00 -5.13921902e+00 -7.93445885e+00 2 8.35618931e+00 5.18269518e+00 9.16477854e+00 | 8.35618931e+00 5.18269518e+00 9.16477854e+00 3 -6.09442152e+00 -3.02098052e+00 6.22876131e+00 | -6.09442152e+00 -3.02098052e+00 6.22876131e+00 4 -8.68405990e+00 2.97750436e+00 -7.45908099e+00 | -8.68405990e+00 2.97750436e+00 -7.45908099e+00 5 6.42229211e+00 -5.13921902e+00 -7.93445885e+00 | 6.42229211e+00 -5.13921902e+00 -7.93445885e+00 6 8.35618931e+00 5.18269518e+00 9.16477854e+00 | 8.35618931e+00 5.18269518e+00 9.16477854e+00 7 -6.09442152e+00 -3.02098052e+00 6.22876131e+00 | -6.09442152e+00 -3.02098052e+00 6.22876131e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FFT (Configuration in file "config-Fe-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -12.956452987769229 2^p V(r_1,...,r_N) = -12.95645298776926 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 -4.51130656e+00 -4.69047616e+00 1.30153506e+00 | -4.51130656e+00 -4.69047616e+00 1.30153506e+00 1 4.36835876e+00 5.29976471e+00 -1.74622905e+00 | 4.36835876e+00 5.29976471e+00 -1.74622905e+00 2 3.92058130e+00 -5.10858599e+00 1.10764300e+00 | 3.92058130e+00 -5.10858599e+00 1.10764300e+00 3 -3.77763350e+00 4.49929744e+00 -6.62949011e-01 | -3.77763350e+00 4.49929744e+00 -6.62949011e-01 4 -4.51130656e+00 -4.69047616e+00 1.30153506e+00 | -4.51130656e+00 -4.69047616e+00 1.30153506e+00 5 4.36835876e+00 5.29976471e+00 -1.74622905e+00 | 4.36835876e+00 5.29976471e+00 -1.74622905e+00 6 3.92058130e+00 -5.10858599e+00 1.10764300e+00 | 3.92058130e+00 -5.10858599e+00 1.10764300e+00 7 -3.77763350e+00 4.49929744e+00 -6.62949011e-01 | -3.77763350e+00 4.49929744e+00 -6.62949011e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTT (Configuration in file "config-H-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)) = -1.8128865608346116 2^p V(r_1,...,r_N) = -1.8128865606426992 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 -8.06754080e-01 1.22774440e-01 1.65663275e+00 | -8.06754080e-01 1.22774440e-01 1.65663275e+00 1 -5.98921603e-02 5.01732886e-01 -6.67894566e-01 | -5.98921603e-02 5.01732886e-01 -6.67894566e-01 2 9.74883442e-01 -9.50006724e-02 -3.93333161e-01 | 9.74883442e-01 -9.50006724e-02 -3.93333161e-01 3 -1.08237202e-01 -5.29506654e-01 -5.95405023e-01 | -1.08237202e-01 -5.29506654e-01 -5.95405023e-01 4 -8.06754080e-01 1.22774440e-01 1.65663275e+00 | -8.06754080e-01 1.22774440e-01 1.65663275e+00 5 -5.98921603e-02 5.01732886e-01 -6.67894566e-01 | -5.98921603e-02 5.01732886e-01 -6.67894566e-01 6 9.74883442e-01 -9.50006724e-02 -3.93333161e-01 | 9.74883442e-01 -9.50006724e-02 -3.93333161e-01 7 -1.08237202e-01 -5.29506654e-01 -5.95405023e-01 | -1.08237202e-01 -5.29506654e-01 -5.95405023e-01 8 -8.06754080e-01 1.22774440e-01 1.65663275e+00 | -8.06754080e-01 1.22774440e-01 1.65663275e+00 9 -5.98921603e-02 5.01732886e-01 -6.67894566e-01 | -5.98921603e-02 5.01732886e-01 -6.67894566e-01 10 9.74883442e-01 -9.50006724e-02 -3.93333161e-01 | 9.74883442e-01 -9.50006724e-02 -3.93333161e-01 11 -1.08237202e-01 -5.29506654e-01 -5.95405023e-01 | -1.08237202e-01 -5.29506654e-01 -5.95405023e-01 12 -8.06754080e-01 1.22774440e-01 1.65663275e+00 | -8.06754080e-01 1.22774440e-01 1.65663275e+00 13 -5.98921603e-02 5.01732886e-01 -6.67894566e-01 | -5.98921603e-02 5.01732886e-01 -6.67894566e-01 14 9.74883442e-01 -9.50006724e-02 -3.93333161e-01 | 9.74883442e-01 -9.50006724e-02 -3.93333161e-01 15 -1.08237202e-01 -5.29506654e-01 -5.95405023e-01 | -1.08237202e-01 -5.29506654e-01 -5.95405023e-01 16 -8.06754080e-01 1.22774440e-01 1.65663275e+00 | -8.06754080e-01 1.22774440e-01 1.65663275e+00 17 -5.98921603e-02 5.01732886e-01 -6.67894566e-01 | -5.98921603e-02 5.01732886e-01 -6.67894566e-01 18 9.74883442e-01 -9.50006724e-02 -3.93333161e-01 | 9.74883442e-01 -9.50006724e-02 -3.93333161e-01 19 -1.08237202e-01 -5.29506654e-01 -5.95405023e-01 | -1.08237202e-01 -5.29506654e-01 -5.95405023e-01 20 -8.06754080e-01 1.22774440e-01 1.65663275e+00 | -8.06754080e-01 1.22774440e-01 1.65663275e+00 21 -5.98921603e-02 5.01732886e-01 -6.67894566e-01 | -5.98921603e-02 5.01732886e-01 -6.67894566e-01 22 9.74883442e-01 -9.50006724e-02 -3.93333161e-01 | 9.74883442e-01 -9.50006724e-02 -3.93333161e-01 23 -1.08237202e-01 -5.29506654e-01 -5.95405023e-01 | -1.08237202e-01 -5.29506654e-01 -5.95405023e-01 24 -8.06754080e-01 1.22774440e-01 1.65663275e+00 | -8.06754080e-01 1.22774440e-01 1.65663275e+00 25 -5.98921603e-02 5.01732886e-01 -6.67894566e-01 | -5.98921603e-02 5.01732886e-01 -6.67894566e-01 26 9.74883442e-01 -9.50006724e-02 -3.93333161e-01 | 9.74883442e-01 -9.50006724e-02 -3.93333161e-01 27 -1.08237202e-01 -5.29506654e-01 -5.95405023e-01 | -1.08237202e-01 -5.29506654e-01 -5.95405023e-01 28 -8.06754080e-01 1.22774440e-01 1.65663275e+00 | -8.06754080e-01 1.22774440e-01 1.65663275e+00 29 -5.98921603e-02 5.01732886e-01 -6.67894566e-01 | -5.98921603e-02 5.01732886e-01 -6.67894566e-01 30 9.74883442e-01 -9.50006724e-02 -3.93333161e-01 | 9.74883442e-01 -9.50006724e-02 -3.93333161e-01 31 -1.08237202e-01 -5.29506654e-01 -5.95405023e-01 | -1.08237202e-01 -5.29506654e-01 -5.95405023e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTF (Configuration in file "config-H-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.683480894067145 2^p V(r_1,...,r_N) = -2.6834808940671158 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 7.70493687e-02 -7.06294956e-01 2.82484058e-01 | 7.70493687e-02 -7.06294956e-01 2.82484058e-01 1 -1.47113961e-01 1.56240442e-01 -1.02497521e-01 | -1.47113961e-01 1.56240442e-01 -1.02497521e-01 2 2.28458427e+00 -2.49668954e+00 -2.14967293e-01 | 2.28458427e+00 -2.49668954e+00 -2.14967293e-01 3 -2.21451967e+00 3.04674406e+00 3.49807557e-02 | -2.21451967e+00 3.04674406e+00 3.49807557e-02 4 7.70493687e-02 -7.06294956e-01 2.82484058e-01 | 7.70493687e-02 -7.06294956e-01 2.82484058e-01 5 -1.47113961e-01 1.56240442e-01 -1.02497521e-01 | -1.47113961e-01 1.56240442e-01 -1.02497521e-01 6 2.28458427e+00 -2.49668954e+00 -2.14967293e-01 | 2.28458427e+00 -2.49668954e+00 -2.14967293e-01 7 -2.21451967e+00 3.04674406e+00 3.49807557e-02 | -2.21451967e+00 3.04674406e+00 3.49807557e-02 8 7.70493687e-02 -7.06294956e-01 2.82484058e-01 | 7.70493687e-02 -7.06294956e-01 2.82484058e-01 9 -1.47113961e-01 1.56240442e-01 -1.02497521e-01 | -1.47113961e-01 1.56240442e-01 -1.02497521e-01 10 2.28458427e+00 -2.49668954e+00 -2.14967293e-01 | 2.28458427e+00 -2.49668954e+00 -2.14967293e-01 11 -2.21451967e+00 3.04674406e+00 3.49807557e-02 | -2.21451967e+00 3.04674406e+00 3.49807557e-02 12 7.70493687e-02 -7.06294956e-01 2.82484058e-01 | 7.70493687e-02 -7.06294956e-01 2.82484058e-01 13 -1.47113961e-01 1.56240442e-01 -1.02497521e-01 | -1.47113961e-01 1.56240442e-01 -1.02497521e-01 14 2.28458427e+00 -2.49668954e+00 -2.14967293e-01 | 2.28458427e+00 -2.49668954e+00 -2.14967293e-01 15 -2.21451967e+00 3.04674406e+00 3.49807557e-02 | -2.21451967e+00 3.04674406e+00 3.49807557e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFT (Configuration in file "config-H-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)) = -0.5595575011129844 2^p V(r_1,...,r_N) = -0.5595575011129926 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 -1.25213236e+00 3.51535505e-01 -1.44147705e+00 | -1.25213236e+00 3.51535505e-01 -1.44147705e+00 1 -3.83231979e-01 -1.10612251e-01 -6.60547477e-01 | -3.83231979e-01 -1.10612251e-01 -6.60547477e-01 2 1.13483054e+00 -1.44309506e-02 1.31788627e+00 | 1.13483054e+00 -1.44309506e-02 1.31788627e+00 3 5.00533792e-01 -2.26492304e-01 7.84138259e-01 | 5.00533792e-01 -2.26492304e-01 7.84138259e-01 4 -1.25213236e+00 3.51535505e-01 -1.44147705e+00 | -1.25213236e+00 3.51535505e-01 -1.44147705e+00 5 -3.83231979e-01 -1.10612251e-01 -6.60547477e-01 | -3.83231979e-01 -1.10612251e-01 -6.60547477e-01 6 1.13483054e+00 -1.44309506e-02 1.31788627e+00 | 1.13483054e+00 -1.44309506e-02 1.31788627e+00 7 5.00533792e-01 -2.26492304e-01 7.84138259e-01 | 5.00533792e-01 -2.26492304e-01 7.84138259e-01 8 -1.25213236e+00 3.51535505e-01 -1.44147705e+00 | -1.25213236e+00 3.51535505e-01 -1.44147705e+00 9 -3.83231979e-01 -1.10612251e-01 -6.60547477e-01 | -3.83231979e-01 -1.10612251e-01 -6.60547477e-01 10 1.13483054e+00 -1.44309506e-02 1.31788627e+00 | 1.13483054e+00 -1.44309506e-02 1.31788627e+00 11 5.00533792e-01 -2.26492304e-01 7.84138259e-01 | 5.00533792e-01 -2.26492304e-01 7.84138259e-01 12 -1.25213236e+00 3.51535505e-01 -1.44147705e+00 | -1.25213236e+00 3.51535505e-01 -1.44147705e+00 13 -3.83231979e-01 -1.10612251e-01 -6.60547477e-01 | -3.83231979e-01 -1.10612251e-01 -6.60547477e-01 14 1.13483054e+00 -1.44309506e-02 1.31788627e+00 | 1.13483054e+00 -1.44309506e-02 1.31788627e+00 15 5.00533792e-01 -2.26492304e-01 7.84138259e-01 | 5.00533792e-01 -2.26492304e-01 7.84138259e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFF (Configuration in file "config-H-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)) = -0.8518270246145148 2^p V(r_1,...,r_N) = -0.8518270246145155 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 7.09974726e-01 8.57001737e-01 8.62225806e-01 | 7.09974726e-01 8.57001737e-01 8.62225806e-01 1 -4.93107491e-01 -5.73960914e-01 1.07603287e+00 | -4.93107491e-01 -5.73960914e-01 1.07603287e+00 2 -5.32635730e-01 5.45072553e-01 -7.33171216e-01 | -5.32635730e-01 5.45072553e-01 -7.33171216e-01 3 3.15768495e-01 -8.28113376e-01 -1.20508746e+00 | 3.15768495e-01 -8.28113376e-01 -1.20508746e+00 4 7.09974726e-01 8.57001737e-01 8.62225806e-01 | 7.09974726e-01 8.57001737e-01 8.62225806e-01 5 -4.93107491e-01 -5.73960914e-01 1.07603287e+00 | -4.93107491e-01 -5.73960914e-01 1.07603287e+00 6 -5.32635730e-01 5.45072553e-01 -7.33171216e-01 | -5.32635730e-01 5.45072553e-01 -7.33171216e-01 7 3.15768495e-01 -8.28113376e-01 -1.20508746e+00 | 3.15768495e-01 -8.28113376e-01 -1.20508746e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTT (Configuration in file "config-H-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)) = -4.963783573260573 2^p V(r_1,...,r_N) = -4.963783573260584 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 -1.57950577e+00 7.30734270e-01 7.77350969e-01 | -1.57950577e+00 7.30734270e-01 7.77350969e-01 1 9.48006165e-01 -3.19839222e+00 3.63585853e+00 | 9.48006165e-01 -3.19839222e+00 3.63585853e+00 2 1.79111212e+00 3.24764342e+00 -3.38763572e+00 | 1.79111212e+00 3.24764342e+00 -3.38763572e+00 3 -1.15961251e+00 -7.79985479e-01 -1.02557378e+00 | -1.15961251e+00 -7.79985479e-01 -1.02557378e+00 4 -1.57950577e+00 7.30734270e-01 7.77350969e-01 | -1.57950577e+00 7.30734270e-01 7.77350969e-01 5 9.48006165e-01 -3.19839222e+00 3.63585853e+00 | 9.48006165e-01 -3.19839222e+00 3.63585853e+00 6 1.79111212e+00 3.24764342e+00 -3.38763572e+00 | 1.79111212e+00 3.24764342e+00 -3.38763572e+00 7 -1.15961251e+00 -7.79985479e-01 -1.02557378e+00 | -1.15961251e+00 -7.79985479e-01 -1.02557378e+00 8 -1.57950577e+00 7.30734270e-01 7.77350969e-01 | -1.57950577e+00 7.30734270e-01 7.77350969e-01 9 9.48006165e-01 -3.19839222e+00 3.63585853e+00 | 9.48006165e-01 -3.19839222e+00 3.63585853e+00 10 1.79111212e+00 3.24764342e+00 -3.38763572e+00 | 1.79111212e+00 3.24764342e+00 -3.38763572e+00 11 -1.15961251e+00 -7.79985479e-01 -1.02557378e+00 | -1.15961251e+00 -7.79985479e-01 -1.02557378e+00 12 -1.57950577e+00 7.30734270e-01 7.77350969e-01 | -1.57950577e+00 7.30734270e-01 7.77350969e-01 13 9.48006165e-01 -3.19839222e+00 3.63585853e+00 | 9.48006165e-01 -3.19839222e+00 3.63585853e+00 14 1.79111212e+00 3.24764342e+00 -3.38763572e+00 | 1.79111212e+00 3.24764342e+00 -3.38763572e+00 15 -1.15961251e+00 -7.79985479e-01 -1.02557378e+00 | -1.15961251e+00 -7.79985479e-01 -1.02557378e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTF (Configuration in file "config-H-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)) = 0.09632854524638278 2^p V(r_1,...,r_N) = 0.09632854524638249 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 3.03695514e-01 -7.54376995e-02 2.23475527e-01 | 3.03695514e-01 -7.54376995e-02 2.23475527e-01 1 7.82669568e-02 1.77321337e-01 6.84413468e-02 | 7.82669568e-02 1.77321337e-01 6.84413468e-02 2 -2.90740619e-01 -1.58563963e-01 -4.11367539e-01 | -2.90740619e-01 -1.58563963e-01 -4.11367539e-01 3 -9.12218517e-02 5.66803247e-02 1.19450665e-01 | -9.12218517e-02 5.66803247e-02 1.19450665e-01 4 3.03695514e-01 -7.54376995e-02 2.23475527e-01 | 3.03695514e-01 -7.54376995e-02 2.23475527e-01 5 7.82669568e-02 1.77321337e-01 6.84413468e-02 | 7.82669568e-02 1.77321337e-01 6.84413468e-02 6 -2.90740619e-01 -1.58563963e-01 -4.11367539e-01 | -2.90740619e-01 -1.58563963e-01 -4.11367539e-01 7 -9.12218517e-02 5.66803247e-02 1.19450665e-01 | -9.12218517e-02 5.66803247e-02 1.19450665e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FFT (Configuration in file "config-H-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.172141170152795 2^p V(r_1,...,r_N) = -0.17214117015279431 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 2.13899272e-01 9.07552140e-01 -1.61903862e+00 | 2.13899272e-01 9.07552140e-01 -1.61903862e+00 1 -1.23423502e-01 -1.48753199e-01 -1.16431083e-01 | -1.23423502e-01 -1.48753199e-01 -1.16431083e-01 2 -7.73703490e-01 5.72230772e-01 4.44319272e-01 | -7.73703490e-01 5.72230772e-01 4.44319272e-01 3 6.83227721e-01 -1.33102971e+00 1.29115043e+00 | 6.83227721e-01 -1.33102971e+00 1.29115043e+00 4 2.13899272e-01 9.07552140e-01 -1.61903862e+00 | 2.13899272e-01 9.07552140e-01 -1.61903862e+00 5 -1.23423502e-01 -1.48753199e-01 -1.16431083e-01 | -1.23423502e-01 -1.48753199e-01 -1.16431083e-01 6 -7.73703490e-01 5.72230772e-01 4.44319272e-01 | -7.73703490e-01 5.72230772e-01 4.44319272e-01 7 6.83227721e-01 -1.33102971e+00 1.29115043e+00 | 6.83227721e-01 -1.33102971e+00 1.29115043e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TTT (Configuration in file "config-O-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)) = 58.04594118938564 2^p V(r_1,...,r_N) = 58.045941189386504 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 -1.93927863e+00 2.25923579e+00 -7.50788243e-01 | -1.93927863e+00 2.25923579e+00 -7.50788243e-01 1 1.94887294e+00 -5.03814306e+00 -2.32042404e-01 | 1.94887294e+00 -5.03814306e+00 -2.32042404e-01 2 5.23449059e+00 -2.75786798e+00 -6.28975937e-02 | 5.23449059e+00 -2.75786798e+00 -6.28975937e-02 3 -5.24408489e+00 5.53677525e+00 1.04572824e+00 | -5.24408489e+00 5.53677525e+00 1.04572824e+00 4 -1.93927863e+00 2.25923579e+00 -7.50788243e-01 | -1.93927863e+00 2.25923579e+00 -7.50788243e-01 5 1.94887294e+00 -5.03814306e+00 -2.32042404e-01 | 1.94887294e+00 -5.03814306e+00 -2.32042404e-01 6 5.23449059e+00 -2.75786798e+00 -6.28975937e-02 | 5.23449059e+00 -2.75786798e+00 -6.28975937e-02 7 -5.24408489e+00 5.53677525e+00 1.04572824e+00 | -5.24408489e+00 5.53677525e+00 1.04572824e+00 8 -1.93927863e+00 2.25923579e+00 -7.50788243e-01 | -1.93927863e+00 2.25923579e+00 -7.50788243e-01 9 1.94887294e+00 -5.03814306e+00 -2.32042404e-01 | 1.94887294e+00 -5.03814306e+00 -2.32042404e-01 10 5.23449059e+00 -2.75786798e+00 -6.28975937e-02 | 5.23449059e+00 -2.75786798e+00 -6.28975937e-02 11 -5.24408489e+00 5.53677525e+00 1.04572824e+00 | -5.24408489e+00 5.53677525e+00 1.04572824e+00 12 -1.93927863e+00 2.25923579e+00 -7.50788243e-01 | -1.93927863e+00 2.25923579e+00 -7.50788243e-01 13 1.94887294e+00 -5.03814306e+00 -2.32042404e-01 | 1.94887294e+00 -5.03814306e+00 -2.32042404e-01 14 5.23449059e+00 -2.75786798e+00 -6.28975937e-02 | 5.23449059e+00 -2.75786798e+00 -6.28975937e-02 15 -5.24408489e+00 5.53677525e+00 1.04572824e+00 | -5.24408489e+00 5.53677525e+00 1.04572824e+00 16 -1.93927863e+00 2.25923579e+00 -7.50788243e-01 | -1.93927863e+00 2.25923579e+00 -7.50788243e-01 17 1.94887294e+00 -5.03814306e+00 -2.32042404e-01 | 1.94887294e+00 -5.03814306e+00 -2.32042404e-01 18 5.23449059e+00 -2.75786798e+00 -6.28975937e-02 | 5.23449059e+00 -2.75786798e+00 -6.28975937e-02 19 -5.24408489e+00 5.53677525e+00 1.04572824e+00 | -5.24408489e+00 5.53677525e+00 1.04572824e+00 20 -1.93927863e+00 2.25923579e+00 -7.50788243e-01 | -1.93927863e+00 2.25923579e+00 -7.50788243e-01 21 1.94887294e+00 -5.03814306e+00 -2.32042404e-01 | 1.94887294e+00 -5.03814306e+00 -2.32042404e-01 22 5.23449059e+00 -2.75786798e+00 -6.28975937e-02 | 5.23449059e+00 -2.75786798e+00 -6.28975937e-02 23 -5.24408489e+00 5.53677525e+00 1.04572824e+00 | -5.24408489e+00 5.53677525e+00 1.04572824e+00 24 -1.93927863e+00 2.25923579e+00 -7.50788243e-01 | -1.93927863e+00 2.25923579e+00 -7.50788243e-01 25 1.94887294e+00 -5.03814306e+00 -2.32042404e-01 | 1.94887294e+00 -5.03814306e+00 -2.32042404e-01 26 5.23449059e+00 -2.75786798e+00 -6.28975937e-02 | 5.23449059e+00 -2.75786798e+00 -6.28975937e-02 27 -5.24408489e+00 5.53677525e+00 1.04572824e+00 | -5.24408489e+00 5.53677525e+00 1.04572824e+00 28 -1.93927863e+00 2.25923579e+00 -7.50788243e-01 | -1.93927863e+00 2.25923579e+00 -7.50788243e-01 29 1.94887294e+00 -5.03814306e+00 -2.32042404e-01 | 1.94887294e+00 -5.03814306e+00 -2.32042404e-01 30 5.23449059e+00 -2.75786798e+00 -6.28975937e-02 | 5.23449059e+00 -2.75786798e+00 -6.28975937e-02 31 -5.24408489e+00 5.53677525e+00 1.04572824e+00 | -5.24408489e+00 5.53677525e+00 1.04572824e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TTF (Configuration in file "config-O-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)) = 19.123499028028952 2^p V(r_1,...,r_N) = 19.123499028028824 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 1.44351367e+00 3.72053679e-01 -9.45527614e-01 | 1.44351367e+00 3.72053679e-01 -9.45527614e-01 1 -3.66177213e+00 -2.57750120e+00 -9.09141752e-01 | -3.66177213e+00 -2.57750120e+00 -9.09141752e-01 2 2.26056823e+00 4.27686748e+00 7.95739062e-01 | 2.26056823e+00 4.27686748e+00 7.95739062e-01 3 -4.23097760e-02 -2.07141996e+00 1.05893030e+00 | -4.23097760e-02 -2.07141996e+00 1.05893030e+00 4 1.44351367e+00 3.72053679e-01 -9.45527614e-01 | 1.44351367e+00 3.72053679e-01 -9.45527614e-01 5 -3.66177213e+00 -2.57750120e+00 -9.09141752e-01 | -3.66177213e+00 -2.57750120e+00 -9.09141752e-01 6 2.26056823e+00 4.27686748e+00 7.95739062e-01 | 2.26056823e+00 4.27686748e+00 7.95739062e-01 7 -4.23097760e-02 -2.07141996e+00 1.05893030e+00 | -4.23097760e-02 -2.07141996e+00 1.05893030e+00 8 1.44351367e+00 3.72053679e-01 -9.45527614e-01 | 1.44351367e+00 3.72053679e-01 -9.45527614e-01 9 -3.66177213e+00 -2.57750120e+00 -9.09141752e-01 | -3.66177213e+00 -2.57750120e+00 -9.09141752e-01 10 2.26056823e+00 4.27686748e+00 7.95739062e-01 | 2.26056823e+00 4.27686748e+00 7.95739062e-01 11 -4.23097760e-02 -2.07141996e+00 1.05893030e+00 | -4.23097760e-02 -2.07141996e+00 1.05893030e+00 12 1.44351367e+00 3.72053679e-01 -9.45527614e-01 | 1.44351367e+00 3.72053679e-01 -9.45527614e-01 13 -3.66177213e+00 -2.57750120e+00 -9.09141752e-01 | -3.66177213e+00 -2.57750120e+00 -9.09141752e-01 14 2.26056823e+00 4.27686748e+00 7.95739062e-01 | 2.26056823e+00 4.27686748e+00 7.95739062e-01 15 -4.23097760e-02 -2.07141996e+00 1.05893030e+00 | -4.23097760e-02 -2.07141996e+00 1.05893030e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TFT (Configuration in file "config-O-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)) = 15.69454752027033 2^p V(r_1,...,r_N) = 15.69454752027016 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 -4.63233269e-01 -9.12589279e-01 3.70809373e+00 | -4.63233269e-01 -9.12589279e-01 3.70809373e+00 1 1.83632334e+00 -9.92368601e-01 -7.61345857e+00 | 1.83632334e+00 -9.92368601e-01 -7.61345857e+00 2 1.31262636e+00 1.12690934e-01 4.52243709e+00 | 1.31262636e+00 1.12690934e-01 4.52243709e+00 3 -2.68571643e+00 1.79226695e+00 -6.17072250e-01 | -2.68571643e+00 1.79226695e+00 -6.17072250e-01 4 -4.63233269e-01 -9.12589279e-01 3.70809373e+00 | -4.63233269e-01 -9.12589279e-01 3.70809373e+00 5 1.83632334e+00 -9.92368601e-01 -7.61345857e+00 | 1.83632334e+00 -9.92368601e-01 -7.61345857e+00 6 1.31262636e+00 1.12690934e-01 4.52243709e+00 | 1.31262636e+00 1.12690934e-01 4.52243709e+00 7 -2.68571643e+00 1.79226695e+00 -6.17072250e-01 | -2.68571643e+00 1.79226695e+00 -6.17072250e-01 8 -4.63233269e-01 -9.12589279e-01 3.70809373e+00 | -4.63233269e-01 -9.12589279e-01 3.70809373e+00 9 1.83632334e+00 -9.92368601e-01 -7.61345857e+00 | 1.83632334e+00 -9.92368601e-01 -7.61345857e+00 10 1.31262636e+00 1.12690934e-01 4.52243709e+00 | 1.31262636e+00 1.12690934e-01 4.52243709e+00 11 -2.68571643e+00 1.79226695e+00 -6.17072250e-01 | -2.68571643e+00 1.79226695e+00 -6.17072250e-01 12 -4.63233269e-01 -9.12589279e-01 3.70809373e+00 | -4.63233269e-01 -9.12589279e-01 3.70809373e+00 13 1.83632334e+00 -9.92368601e-01 -7.61345857e+00 | 1.83632334e+00 -9.92368601e-01 -7.61345857e+00 14 1.31262636e+00 1.12690934e-01 4.52243709e+00 | 1.31262636e+00 1.12690934e-01 4.52243709e+00 15 -2.68571643e+00 1.79226695e+00 -6.17072250e-01 | -2.68571643e+00 1.79226695e+00 -6.17072250e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TFF (Configuration in file "config-O-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4.445320553070667 2^p V(r_1,...,r_N) = 4.445320553070656 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 4.64631485e-01 -3.02851434e+00 -3.36959936e+00 | 4.64631485e-01 -3.02851434e+00 -3.36959936e+00 1 1.30391859e+00 9.66947346e-01 9.50891568e-01 | 1.30391859e+00 9.66947346e-01 9.50891568e-01 2 -1.25383157e+00 1.01788479e+00 9.79750343e-01 | -1.25383157e+00 1.01788479e+00 9.79750343e-01 3 -5.14718500e-01 1.04368220e+00 1.43895745e+00 | -5.14718500e-01 1.04368220e+00 1.43895745e+00 4 4.64631485e-01 -3.02851434e+00 -3.36959936e+00 | 4.64631485e-01 -3.02851434e+00 -3.36959936e+00 5 1.30391859e+00 9.66947346e-01 9.50891568e-01 | 1.30391859e+00 9.66947346e-01 9.50891568e-01 6 -1.25383157e+00 1.01788479e+00 9.79750343e-01 | -1.25383157e+00 1.01788479e+00 9.79750343e-01 7 -5.14718500e-01 1.04368220e+00 1.43895745e+00 | -5.14718500e-01 1.04368220e+00 1.43895745e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FTT (Configuration in file "config-O-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)) = 15.230191134893458 2^p V(r_1,...,r_N) = 15.230191134893525 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 -1.57694838e+00 4.01215520e+00 1.92402078e+00 | -1.57694838e+00 4.01215520e+00 1.92402078e+00 1 1.39407704e+00 -1.89170788e+00 -3.03676186e+00 | 1.39407704e+00 -1.89170788e+00 -3.03676186e+00 2 2.41367829e+00 4.21909522e-01 6.37778370e-01 | 2.41367829e+00 4.21909522e-01 6.37778370e-01 3 -2.23080695e+00 -2.54235684e+00 4.74962707e-01 | -2.23080695e+00 -2.54235684e+00 4.74962707e-01 4 -1.57694838e+00 4.01215520e+00 1.92402078e+00 | -1.57694838e+00 4.01215520e+00 1.92402078e+00 5 1.39407704e+00 -1.89170788e+00 -3.03676186e+00 | 1.39407704e+00 -1.89170788e+00 -3.03676186e+00 6 2.41367829e+00 4.21909522e-01 6.37778370e-01 | 2.41367829e+00 4.21909522e-01 6.37778370e-01 7 -2.23080695e+00 -2.54235684e+00 4.74962707e-01 | -2.23080695e+00 -2.54235684e+00 4.74962707e-01 8 -1.57694838e+00 4.01215520e+00 1.92402078e+00 | -1.57694838e+00 4.01215520e+00 1.92402078e+00 9 1.39407704e+00 -1.89170788e+00 -3.03676186e+00 | 1.39407704e+00 -1.89170788e+00 -3.03676186e+00 10 2.41367829e+00 4.21909522e-01 6.37778370e-01 | 2.41367829e+00 4.21909522e-01 6.37778370e-01 11 -2.23080695e+00 -2.54235684e+00 4.74962707e-01 | -2.23080695e+00 -2.54235684e+00 4.74962707e-01 12 -1.57694838e+00 4.01215520e+00 1.92402078e+00 | -1.57694838e+00 4.01215520e+00 1.92402078e+00 13 1.39407704e+00 -1.89170788e+00 -3.03676186e+00 | 1.39407704e+00 -1.89170788e+00 -3.03676186e+00 14 2.41367829e+00 4.21909522e-01 6.37778370e-01 | 2.41367829e+00 4.21909522e-01 6.37778370e-01 15 -2.23080695e+00 -2.54235684e+00 4.74962707e-01 | -2.23080695e+00 -2.54235684e+00 4.74962707e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FTF (Configuration in file "config-O-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)) = 3.5798684311043965 2^p V(r_1,...,r_N) = 3.5798684311043787 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 -2.99268212e-01 -1.33079665e-02 -8.94875594e-01 | -2.99268212e-01 -1.33079665e-02 -8.94875594e-01 1 -6.71097005e-01 1.35247035e+00 3.91832087e-01 | -6.71097005e-01 1.35247035e+00 3.91832087e-01 2 1.20638719e+00 -1.27400493e+00 6.53150348e-01 | 1.20638719e+00 -1.27400493e+00 6.53150348e-01 3 -2.36021972e-01 -6.51574452e-02 -1.50106841e-01 | -2.36021972e-01 -6.51574452e-02 -1.50106841e-01 4 -2.99268212e-01 -1.33079665e-02 -8.94875594e-01 | -2.99268212e-01 -1.33079665e-02 -8.94875594e-01 5 -6.71097005e-01 1.35247035e+00 3.91832087e-01 | -6.71097005e-01 1.35247035e+00 3.91832087e-01 6 1.20638719e+00 -1.27400493e+00 6.53150348e-01 | 1.20638719e+00 -1.27400493e+00 6.53150348e-01 7 -2.36021972e-01 -6.51574452e-02 -1.50106841e-01 | -2.36021972e-01 -6.51574452e-02 -1.50106841e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FFT (Configuration in file "config-O-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)) = 7.251942914135637 2^p V(r_1,...,r_N) = 7.251942914135636 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 -8.19729275e+00 -7.43279296e+00 -2.56926342e+00 | -8.19729275e+00 -7.43279296e+00 -2.56926342e+00 1 7.03550579e+00 7.54970544e+00 -2.97330287e+00 | 7.03550579e+00 7.54970544e+00 -2.97330287e+00 2 8.26767449e+00 -9.66134405e+00 4.81502298e+00 | 8.26767449e+00 -9.66134405e+00 4.81502298e+00 3 -7.10588754e+00 9.54443157e+00 7.27543312e-01 | -7.10588754e+00 9.54443157e+00 7.27543312e-01 4 -8.19729275e+00 -7.43279296e+00 -2.56926342e+00 | -8.19729275e+00 -7.43279296e+00 -2.56926342e+00 5 7.03550579e+00 7.54970544e+00 -2.97330287e+00 | 7.03550579e+00 7.54970544e+00 -2.97330287e+00 6 8.26767449e+00 -9.66134405e+00 4.81502298e+00 | 8.26767449e+00 -9.66134405e+00 4.81502298e+00 7 -7.10588754e+00 9.54443157e+00 7.27543312e-01 | -7.10588754e+00 9.54443157e+00 7.27543312e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe H O, PBC = TTT (Configuration in file "config-FeHO-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -18.142531187786734 2^p V(r_1,...,r_N) = -18.142531187725908 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 -2.44229622e-01 5.29849682e-01 3.06877342e-01 | -2.44229622e-01 5.29849682e-01 3.06877342e-01 1 6.35089166e-01 5.24059158e-01 -1.42767201e+00 | 6.35089166e-01 5.24059158e-01 -1.42767201e+00 2 6.69864498e-01 -1.18626118e+00 7.73436401e-01 | 6.69864498e-01 -1.18626118e+00 7.73436401e-01 3 -1.06072404e+00 1.32352335e-01 3.47358262e-01 | -1.06072404e+00 1.32352335e-01 3.47358262e-01 4 -2.44229622e-01 5.29849682e-01 3.06877342e-01 | -2.44229622e-01 5.29849682e-01 3.06877342e-01 5 6.35089166e-01 5.24059158e-01 -1.42767201e+00 | 6.35089166e-01 5.24059158e-01 -1.42767201e+00 6 6.69864498e-01 -1.18626118e+00 7.73436401e-01 | 6.69864498e-01 -1.18626118e+00 7.73436401e-01 7 -1.06072404e+00 1.32352335e-01 3.47358262e-01 | -1.06072404e+00 1.32352335e-01 3.47358262e-01 8 -2.44229622e-01 5.29849682e-01 3.06877342e-01 | -2.44229622e-01 5.29849682e-01 3.06877342e-01 9 6.35089166e-01 5.24059158e-01 -1.42767201e+00 | 6.35089166e-01 5.24059158e-01 -1.42767201e+00 10 6.69864498e-01 -1.18626118e+00 7.73436401e-01 | 6.69864498e-01 -1.18626118e+00 7.73436401e-01 11 -1.06072404e+00 1.32352335e-01 3.47358262e-01 | -1.06072404e+00 1.32352335e-01 3.47358262e-01 12 -2.44229622e-01 5.29849682e-01 3.06877342e-01 | -2.44229622e-01 5.29849682e-01 3.06877342e-01 13 6.35089166e-01 5.24059158e-01 -1.42767201e+00 | 6.35089166e-01 5.24059158e-01 -1.42767201e+00 14 6.69864498e-01 -1.18626118e+00 7.73436401e-01 | 6.69864498e-01 -1.18626118e+00 7.73436401e-01 15 -1.06072404e+00 1.32352335e-01 3.47358262e-01 | -1.06072404e+00 1.32352335e-01 3.47358262e-01 16 -2.44229622e-01 5.29849682e-01 3.06877342e-01 | -2.44229622e-01 5.29849682e-01 3.06877342e-01 17 6.35089166e-01 5.24059158e-01 -1.42767201e+00 | 6.35089166e-01 5.24059158e-01 -1.42767201e+00 18 6.69864498e-01 -1.18626118e+00 7.73436401e-01 | 6.69864498e-01 -1.18626118e+00 7.73436401e-01 19 -1.06072404e+00 1.32352335e-01 3.47358262e-01 | -1.06072404e+00 1.32352335e-01 3.47358262e-01 20 -2.44229622e-01 5.29849682e-01 3.06877342e-01 | -2.44229622e-01 5.29849682e-01 3.06877342e-01 21 6.35089166e-01 5.24059158e-01 -1.42767201e+00 | 6.35089166e-01 5.24059158e-01 -1.42767201e+00 22 6.69864498e-01 -1.18626118e+00 7.73436401e-01 | 6.69864498e-01 -1.18626118e+00 7.73436401e-01 23 -1.06072404e+00 1.32352335e-01 3.47358262e-01 | -1.06072404e+00 1.32352335e-01 3.47358262e-01 24 -2.44229622e-01 5.29849682e-01 3.06877342e-01 | -2.44229622e-01 5.29849682e-01 3.06877342e-01 25 6.35089166e-01 5.24059158e-01 -1.42767201e+00 | 6.35089166e-01 5.24059158e-01 -1.42767201e+00 26 6.69864498e-01 -1.18626118e+00 7.73436401e-01 | 6.69864498e-01 -1.18626118e+00 7.73436401e-01 27 -1.06072404e+00 1.32352335e-01 3.47358262e-01 | -1.06072404e+00 1.32352335e-01 3.47358262e-01 28 -2.44229622e-01 5.29849682e-01 3.06877342e-01 | -2.44229622e-01 5.29849682e-01 3.06877342e-01 29 6.35089166e-01 5.24059158e-01 -1.42767201e+00 | 6.35089166e-01 5.24059158e-01 -1.42767201e+00 30 6.69864498e-01 -1.18626118e+00 7.73436401e-01 | 6.69864498e-01 -1.18626118e+00 7.73436401e-01 31 -1.06072404e+00 1.32352335e-01 3.47358262e-01 | -1.06072404e+00 1.32352335e-01 3.47358262e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe H O, PBC = TTF (Configuration in file "config-FeHO-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)) = -8.624328914231201 2^p V(r_1,...,r_N) = -8.615857658437523 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 -7.44245964e-01 6.43238162e-01 -1.96056357e-01 | -7.58991964e-01 6.40569915e-01 -2.02820362e-01 ERR 1 7.21789491e-01 4.54334037e+00 -8.71263492e+00 | 7.24739985e-01 4.54385163e+00 -8.71079975e+00 ERR 2 1.64209448e+00 -5.37990313e+00 4.50649632e+00 | 1.65388151e+00 -5.37652866e+00 4.51388623e+00 ERR 3 -1.61963801e+00 1.93324603e-01 4.40219495e+00 | -1.61962953e+00 1.92107122e-01 4.39973388e+00 ERR 4 -7.44245964e-01 6.43238162e-01 -1.96056357e-01 | -7.58991964e-01 6.40569915e-01 -2.02820362e-01 ERR 5 7.21789491e-01 4.54334037e+00 -8.71263492e+00 | 7.24739985e-01 4.54385163e+00 -8.71079975e+00 ERR 6 1.64209448e+00 -5.37990313e+00 4.50649632e+00 | 1.65388151e+00 -5.37652866e+00 4.51388623e+00 ERR 7 -1.61963801e+00 1.93324603e-01 4.40219495e+00 | -1.61962953e+00 1.92107122e-01 4.39973388e+00 ERR 8 -7.44245964e-01 6.43238162e-01 -1.96056357e-01 | -7.58991964e-01 6.40569915e-01 -2.02820362e-01 ERR 9 7.21789491e-01 4.54334037e+00 -8.71263492e+00 | 7.24739985e-01 4.54385163e+00 -8.71079975e+00 ERR 10 1.64209448e+00 -5.37990313e+00 4.50649632e+00 | 1.65388151e+00 -5.37652866e+00 4.51388623e+00 ERR 11 -1.61963801e+00 1.93324603e-01 4.40219495e+00 | -1.61962953e+00 1.92107122e-01 4.39973388e+00 ERR 12 -7.44245964e-01 6.43238162e-01 -1.96056357e-01 | -7.58991964e-01 6.40569915e-01 -2.02820362e-01 ERR 13 7.21789491e-01 4.54334037e+00 -8.71263492e+00 | 7.24739985e-01 4.54385163e+00 -8.71079975e+00 ERR 14 1.64209448e+00 -5.37990313e+00 4.50649632e+00 | 1.65388151e+00 -5.37652866e+00 4.51388623e+00 ERR 15 -1.61963801e+00 1.93324603e-01 4.40219495e+00 | -1.61962953e+00 1.92107122e-01 4.39973388e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe H O, PBC = TFT (Configuration in file "config-FeHO-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -19.699720149394107 2^p V(r_1,...,r_N) = -19.691152561508005 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 -2.53693090e-01 -2.31913440e+00 3.49257618e-01 | -2.53702878e-01 -2.31682869e+00 3.48055280e-01 ERR 1 6.96757860e-02 1.58522524e+00 -1.92384515e-01 | 7.25658709e-02 1.58204947e+00 -1.92806362e-01 ERR 2 7.04554092e-01 4.39434858e-01 -3.70582623e-01 | 7.14722102e-01 4.30939931e-01 -3.69634023e-01 ERR 3 -5.20536788e-01 2.94474302e-01 2.13709519e-01 | -5.33585095e-01 3.03839291e-01 2.14385104e-01 ERR 4 -2.53693090e-01 -2.31913440e+00 3.49257618e-01 | -2.53702878e-01 -2.31682869e+00 3.48055280e-01 ERR 5 6.96757860e-02 1.58522524e+00 -1.92384515e-01 | 7.25658709e-02 1.58204947e+00 -1.92806362e-01 ERR 6 7.04554092e-01 4.39434858e-01 -3.70582623e-01 | 7.14722102e-01 4.30939931e-01 -3.69634023e-01 ERR 7 -5.20536788e-01 2.94474302e-01 2.13709519e-01 | -5.33585095e-01 3.03839291e-01 2.14385104e-01 ERR 8 -2.53693090e-01 -2.31913440e+00 3.49257618e-01 | -2.53702878e-01 -2.31682869e+00 3.48055280e-01 ERR 9 6.96757860e-02 1.58522524e+00 -1.92384515e-01 | 7.25658709e-02 1.58204947e+00 -1.92806362e-01 ERR 10 7.04554092e-01 4.39434858e-01 -3.70582623e-01 | 7.14722102e-01 4.30939931e-01 -3.69634023e-01 ERR 11 -5.20536788e-01 2.94474302e-01 2.13709519e-01 | -5.33585095e-01 3.03839291e-01 2.14385104e-01 ERR 12 -2.53693090e-01 -2.31913440e+00 3.49257618e-01 | -2.53702878e-01 -2.31682869e+00 3.48055280e-01 ERR 13 6.96757860e-02 1.58522524e+00 -1.92384515e-01 | 7.25658709e-02 1.58204947e+00 -1.92806362e-01 ERR 14 7.04554092e-01 4.39434858e-01 -3.70582623e-01 | 7.14722102e-01 4.30939931e-01 -3.69634023e-01 ERR 15 -5.20536788e-01 2.94474302e-01 2.13709519e-01 | -5.33585095e-01 3.03839291e-01 2.14385104e-01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe H O, PBC = TFF (Configuration in file "config-FeHO-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)) = -12.797837919264959 2^p V(r_1,...,r_N) = -12.797825294682648 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 -6.55487043e-01 -1.16573426e+00 -1.72530403e+00 | -6.55487374e-01 -1.16572730e+00 -1.72530327e+00 ERR 1 7.71427152e-01 -3.46447571e-01 -9.94983938e-01 | 7.71431392e-01 -3.46419287e-01 -9.95013608e-01 ERR 2 9.45073036e-01 -9.04689953e-01 1.60451364e-01 | 9.45071896e-01 -9.04723699e-01 1.60485837e-01 ERR 3 -1.06101315e+00 2.41687179e+00 2.55983661e+00 | -1.06101591e+00 2.41687029e+00 2.55983104e+00 ERR 4 -6.55487043e-01 -1.16573426e+00 -1.72530403e+00 | -6.55487374e-01 -1.16572730e+00 -1.72530327e+00 ERR 5 7.71427152e-01 -3.46447571e-01 -9.94983938e-01 | 7.71431392e-01 -3.46419287e-01 -9.95013608e-01 ERR 6 9.45073036e-01 -9.04689953e-01 1.60451364e-01 | 9.45071896e-01 -9.04723699e-01 1.60485837e-01 ERR 7 -1.06101315e+00 2.41687179e+00 2.55983661e+00 | -1.06101591e+00 2.41687029e+00 2.55983104e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe H O, PBC = FTT (Configuration in file "config-FeHO-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)) = -4.19776576972974 2^p V(r_1,...,r_N) = -4.124956316475588 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 -2.41461351e-01 -1.90428187e+00 -2.27093938e-04 | -2.16819443e-01 -1.90600196e+00 6.61963010e-04 ERR 1 -3.54983372e-01 5.24976786e-02 -7.80694015e-02 | -3.62014700e-01 9.30145966e-02 -9.94824849e-02 ERR 2 2.86145501e-01 3.35370016e-01 -4.18871111e-01 | 2.45333963e-01 2.95903818e-01 -3.98533220e-01 ERR 3 3.10299223e-01 1.51641417e+00 4.97167607e-01 | 3.33500180e-01 1.51708355e+00 4.97353742e-01 ERR 4 -2.41461351e-01 -1.90428187e+00 -2.27093938e-04 | -2.16819443e-01 -1.90600196e+00 6.61963010e-04 ERR 5 -3.54983372e-01 5.24976786e-02 -7.80694015e-02 | -3.62014700e-01 9.30145966e-02 -9.94824849e-02 ERR 6 2.86145501e-01 3.35370016e-01 -4.18871111e-01 | 2.45333963e-01 2.95903818e-01 -3.98533220e-01 ERR 7 3.10299223e-01 1.51641417e+00 4.97167607e-01 | 3.33500180e-01 1.51708355e+00 4.97353742e-01 ERR 8 -2.41461351e-01 -1.90428187e+00 -2.27093938e-04 | -2.16819443e-01 -1.90600196e+00 6.61963010e-04 ERR 9 -3.54983372e-01 5.24976786e-02 -7.80694015e-02 | -3.62014700e-01 9.30145966e-02 -9.94824849e-02 ERR 10 2.86145501e-01 3.35370016e-01 -4.18871111e-01 | 2.45333963e-01 2.95903818e-01 -3.98533220e-01 ERR 11 3.10299223e-01 1.51641417e+00 4.97167607e-01 | 3.33500180e-01 1.51708355e+00 4.97353742e-01 ERR 12 -2.41461351e-01 -1.90428187e+00 -2.27093938e-04 | -2.16819443e-01 -1.90600196e+00 6.61963010e-04 ERR 13 -3.54983372e-01 5.24976786e-02 -7.80694015e-02 | -3.62014700e-01 9.30145966e-02 -9.94824849e-02 ERR 14 2.86145501e-01 3.35370016e-01 -4.18871111e-01 | 2.45333963e-01 2.95903818e-01 -3.98533220e-01 ERR 15 3.10299223e-01 1.51641417e+00 4.97167607e-01 | 3.33500180e-01 1.51708355e+00 4.97353742e-01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe H O, PBC = FTF (Configuration in file "config-FeHO-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)) = -13.891319517019634 2^p V(r_1,...,r_N) = -13.891309978898965 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 -2.77503779e+00 -2.73248893e-01 -1.19486267e+00 | -2.77503270e+00 -2.73249874e-01 -1.19486149e+00 ERR 1 6.25362934e-01 1.39591256e+00 -4.16124162e-01 | 6.25386701e-01 1.39593572e+00 -4.16147996e-01 ERR 2 1.80079522e+00 -1.39229994e+00 1.88410361e+00 | 1.80079257e+00 -1.39230104e+00 1.88409963e+00 ERR 3 3.48879641e-01 2.69636265e-01 -2.73116782e-01 | 3.48853424e-01 2.69615193e-01 -2.73090138e-01 ERR 4 -2.77503779e+00 -2.73248893e-01 -1.19486267e+00 | -2.77503270e+00 -2.73249874e-01 -1.19486149e+00 ERR 5 6.25362934e-01 1.39591256e+00 -4.16124162e-01 | 6.25386701e-01 1.39593572e+00 -4.16147996e-01 ERR 6 1.80079522e+00 -1.39229994e+00 1.88410361e+00 | 1.80079257e+00 -1.39230104e+00 1.88409963e+00 ERR 7 3.48879641e-01 2.69636265e-01 -2.73116782e-01 | 3.48853424e-01 2.69615193e-01 -2.73090138e-01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe H O, PBC = FFT (Configuration in file "config-FeHO-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)) = -14.149742491498186 2^p V(r_1,...,r_N) = -14.149677139377006 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 -5.29443805e-01 -5.31122987e-01 9.22987908e-01 | -5.29594361e-01 -5.31284038e-01 9.23140021e-01 ERR 1 6.20078703e-03 2.68698236e-01 2.96864840e-01 | 6.37430829e-03 2.68872983e-01 2.96722367e-01 ERR 2 1.30092378e+00 -9.35077923e-01 -2.37509739e-01 | 1.30089122e+00 -9.35063046e-01 -2.37512893e-01 ERR 3 -7.77680764e-01 1.19750267e+00 -9.82343010e-01 | -7.77671168e-01 1.19747410e+00 -9.82349494e-01 ERR 4 -5.29443805e-01 -5.31122987e-01 9.22987908e-01 | -5.29594361e-01 -5.31284038e-01 9.23140021e-01 ERR 5 6.20078703e-03 2.68698236e-01 2.96864840e-01 | 6.37430829e-03 2.68872983e-01 2.96722367e-01 ERR 6 1.30092378e+00 -9.35077923e-01 -2.37509739e-01 | 1.30089122e+00 -9.35063046e-01 -2.37512893e-01 ERR 7 -7.77680764e-01 1.19750267e+00 -9.82343010e-01 | -7.77671168e-01 1.19747410e+00 -9.82349494e-01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than 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: F Comment: Periodic boundary conditions were NOT supported correctly for at least one configuration that the model was able to This is an error in the implementation of the model.