!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 Supported species : O Si random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ 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)) = 306.0373737946518 2^p V(r_1,...,r_N) = 306.0373737946522 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 1.04803744e+01 -1.24563624e+01 -2.50236286e+00 | 1.04803744e+01 -1.24563624e+01 -2.50236286e+00 1 -1.37909403e+01 -3.44926379e+00 1.24074030e+01 | -1.37909403e+01 -3.44926379e+00 1.24074030e+01 2 -9.94550390e+00 1.60185662e+01 -9.36902988e+00 | -9.94550390e+00 1.60185662e+01 -9.36902988e+00 3 1.32560697e+01 -1.12940034e-01 -5.36010290e-01 | 1.32560697e+01 -1.12940034e-01 -5.36010290e-01 4 1.04803744e+01 -1.24563624e+01 -2.50236286e+00 | 1.04803744e+01 -1.24563624e+01 -2.50236286e+00 5 -1.37909403e+01 -3.44926379e+00 1.24074030e+01 | -1.37909403e+01 -3.44926379e+00 1.24074030e+01 6 -9.94550390e+00 1.60185662e+01 -9.36902988e+00 | -9.94550390e+00 1.60185662e+01 -9.36902988e+00 7 1.32560697e+01 -1.12940034e-01 -5.36010290e-01 | 1.32560697e+01 -1.12940034e-01 -5.36010290e-01 8 1.04803744e+01 -1.24563624e+01 -2.50236286e+00 | 1.04803744e+01 -1.24563624e+01 -2.50236286e+00 9 -1.37909403e+01 -3.44926379e+00 1.24074030e+01 | -1.37909403e+01 -3.44926379e+00 1.24074030e+01 10 -9.94550390e+00 1.60185662e+01 -9.36902988e+00 | -9.94550390e+00 1.60185662e+01 -9.36902988e+00 11 1.32560697e+01 -1.12940034e-01 -5.36010290e-01 | 1.32560697e+01 -1.12940034e-01 -5.36010290e-01 12 1.04803744e+01 -1.24563624e+01 -2.50236286e+00 | 1.04803744e+01 -1.24563624e+01 -2.50236286e+00 13 -1.37909403e+01 -3.44926379e+00 1.24074030e+01 | -1.37909403e+01 -3.44926379e+00 1.24074030e+01 14 -9.94550390e+00 1.60185662e+01 -9.36902988e+00 | -9.94550390e+00 1.60185662e+01 -9.36902988e+00 15 1.32560697e+01 -1.12940034e-01 -5.36010290e-01 | 1.32560697e+01 -1.12940034e-01 -5.36010290e-01 16 1.04803744e+01 -1.24563624e+01 -2.50236286e+00 | 1.04803744e+01 -1.24563624e+01 -2.50236286e+00 17 -1.37909403e+01 -3.44926379e+00 1.24074030e+01 | -1.37909403e+01 -3.44926379e+00 1.24074030e+01 18 -9.94550390e+00 1.60185662e+01 -9.36902988e+00 | -9.94550390e+00 1.60185662e+01 -9.36902988e+00 19 1.32560697e+01 -1.12940034e-01 -5.36010290e-01 | 1.32560697e+01 -1.12940034e-01 -5.36010290e-01 20 1.04803744e+01 -1.24563624e+01 -2.50236286e+00 | 1.04803744e+01 -1.24563624e+01 -2.50236286e+00 21 -1.37909403e+01 -3.44926379e+00 1.24074030e+01 | -1.37909403e+01 -3.44926379e+00 1.24074030e+01 22 -9.94550390e+00 1.60185662e+01 -9.36902988e+00 | -9.94550390e+00 1.60185662e+01 -9.36902988e+00 23 1.32560697e+01 -1.12940034e-01 -5.36010290e-01 | 1.32560697e+01 -1.12940034e-01 -5.36010290e-01 24 1.04803744e+01 -1.24563624e+01 -2.50236286e+00 | 1.04803744e+01 -1.24563624e+01 -2.50236286e+00 25 -1.37909403e+01 -3.44926379e+00 1.24074030e+01 | -1.37909403e+01 -3.44926379e+00 1.24074030e+01 26 -9.94550390e+00 1.60185662e+01 -9.36902988e+00 | -9.94550390e+00 1.60185662e+01 -9.36902988e+00 27 1.32560697e+01 -1.12940034e-01 -5.36010290e-01 | 1.32560697e+01 -1.12940034e-01 -5.36010290e-01 28 1.04803744e+01 -1.24563624e+01 -2.50236286e+00 | 1.04803744e+01 -1.24563624e+01 -2.50236286e+00 29 -1.37909403e+01 -3.44926379e+00 1.24074030e+01 | -1.37909403e+01 -3.44926379e+00 1.24074030e+01 30 -9.94550390e+00 1.60185662e+01 -9.36902988e+00 | -9.94550390e+00 1.60185662e+01 -9.36902988e+00 31 1.32560697e+01 -1.12940034e-01 -5.36010290e-01 | 1.32560697e+01 -1.12940034e-01 -5.36010290e-01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 109.46917972296532 2^p V(r_1,...,r_N) = 109.46917972296538 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 2.35358608e+01 -3.86195951e+00 -2.57438897e+01 | 2.35358608e+01 -3.86195951e+00 -2.57438897e+01 1 -6.01438104e+00 4.83911966e+00 -1.14221144e+01 | -6.01438104e+00 4.83911966e+00 -1.14221144e+01 2 -1.48339164e+01 -5.00332778e+00 2.74919860e+01 | -1.48339164e+01 -5.00332778e+00 2.74919860e+01 3 -2.68756342e+00 4.02616763e+00 9.67401809e+00 | -2.68756342e+00 4.02616763e+00 9.67401809e+00 4 2.35358608e+01 -3.86195951e+00 -2.57438897e+01 | 2.35358608e+01 -3.86195951e+00 -2.57438897e+01 5 -6.01438104e+00 4.83911966e+00 -1.14221144e+01 | -6.01438104e+00 4.83911966e+00 -1.14221144e+01 6 -1.48339164e+01 -5.00332778e+00 2.74919860e+01 | -1.48339164e+01 -5.00332778e+00 2.74919860e+01 7 -2.68756342e+00 4.02616763e+00 9.67401809e+00 | -2.68756342e+00 4.02616763e+00 9.67401809e+00 8 2.35358608e+01 -3.86195951e+00 -2.57438897e+01 | 2.35358608e+01 -3.86195951e+00 -2.57438897e+01 9 -6.01438104e+00 4.83911966e+00 -1.14221144e+01 | -6.01438104e+00 4.83911966e+00 -1.14221144e+01 10 -1.48339164e+01 -5.00332778e+00 2.74919860e+01 | -1.48339164e+01 -5.00332778e+00 2.74919860e+01 11 -2.68756342e+00 4.02616763e+00 9.67401809e+00 | -2.68756342e+00 4.02616763e+00 9.67401809e+00 12 2.35358608e+01 -3.86195951e+00 -2.57438897e+01 | 2.35358608e+01 -3.86195951e+00 -2.57438897e+01 13 -6.01438104e+00 4.83911966e+00 -1.14221144e+01 | -6.01438104e+00 4.83911966e+00 -1.14221144e+01 14 -1.48339164e+01 -5.00332778e+00 2.74919860e+01 | -1.48339164e+01 -5.00332778e+00 2.74919860e+01 15 -2.68756342e+00 4.02616763e+00 9.67401809e+00 | -2.68756342e+00 4.02616763e+00 9.67401809e+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)) = 86.67481099413192 2^p V(r_1,...,r_N) = 86.67481099413196 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 -4.02518412e+00 -1.46948503e+01 -7.91227307e+00 | -4.02518412e+00 -1.46948503e+01 -7.91227307e+00 1 4.32861554e+00 1.08496540e+01 -1.44117528e+00 | 4.32861554e+00 1.08496540e+01 -1.44117528e+00 2 1.95189641e-01 -8.83033683e+00 3.83401679e+00 | 1.95189641e-01 -8.83033683e+00 3.83401679e+00 3 -4.98621056e-01 1.26755331e+01 5.51943157e+00 | -4.98621056e-01 1.26755331e+01 5.51943157e+00 4 -4.02518412e+00 -1.46948503e+01 -7.91227307e+00 | -4.02518412e+00 -1.46948503e+01 -7.91227307e+00 5 4.32861554e+00 1.08496540e+01 -1.44117528e+00 | 4.32861554e+00 1.08496540e+01 -1.44117528e+00 6 1.95189641e-01 -8.83033683e+00 3.83401679e+00 | 1.95189641e-01 -8.83033683e+00 3.83401679e+00 7 -4.98621056e-01 1.26755331e+01 5.51943157e+00 | -4.98621056e-01 1.26755331e+01 5.51943157e+00 8 -4.02518412e+00 -1.46948503e+01 -7.91227307e+00 | -4.02518412e+00 -1.46948503e+01 -7.91227307e+00 9 4.32861554e+00 1.08496540e+01 -1.44117528e+00 | 4.32861554e+00 1.08496540e+01 -1.44117528e+00 10 1.95189641e-01 -8.83033683e+00 3.83401679e+00 | 1.95189641e-01 -8.83033683e+00 3.83401679e+00 11 -4.98621056e-01 1.26755331e+01 5.51943157e+00 | -4.98621056e-01 1.26755331e+01 5.51943157e+00 12 -4.02518412e+00 -1.46948503e+01 -7.91227307e+00 | -4.02518412e+00 -1.46948503e+01 -7.91227307e+00 13 4.32861554e+00 1.08496540e+01 -1.44117528e+00 | 4.32861554e+00 1.08496540e+01 -1.44117528e+00 14 1.95189641e-01 -8.83033683e+00 3.83401679e+00 | 1.95189641e-01 -8.83033683e+00 3.83401679e+00 15 -4.98621056e-01 1.26755331e+01 5.51943157e+00 | -4.98621056e-01 1.26755331e+01 5.51943157e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 38.78629728599197 2^p V(r_1,...,r_N) = 38.78629728599199 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 8.35570428e-02 -1.28068179e+01 -1.21236659e+01 | 8.35570428e-02 -1.28068179e+01 -1.21236659e+01 1 1.52238625e+00 8.77190746e+00 -9.28890863e+00 | 1.52238625e+00 8.77190746e+00 -9.28890863e+00 2 1.18420370e+01 -1.75185167e+01 1.01799042e+01 | 1.18420370e+01 -1.75185167e+01 1.01799042e+01 3 -1.34479803e+01 2.15534271e+01 1.12326704e+01 | -1.34479803e+01 2.15534271e+01 1.12326704e+01 4 8.35570428e-02 -1.28068179e+01 -1.21236659e+01 | 8.35570428e-02 -1.28068179e+01 -1.21236659e+01 5 1.52238625e+00 8.77190746e+00 -9.28890863e+00 | 1.52238625e+00 8.77190746e+00 -9.28890863e+00 6 1.18420370e+01 -1.75185167e+01 1.01799042e+01 | 1.18420370e+01 -1.75185167e+01 1.01799042e+01 7 -1.34479803e+01 2.15534271e+01 1.12326704e+01 | -1.34479803e+01 2.15534271e+01 1.12326704e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 109.90588744629127 2^p V(r_1,...,r_N) = 109.9058874462913 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 -2.33275901e+01 2.02732330e+01 -4.11208685e+00 | -2.33275901e+01 2.02732330e+01 -4.11208685e+00 1 2.33510537e+01 -2.30654884e+01 -7.27447452e+00 | 2.33510537e+01 -2.30654884e+01 -7.27447452e+00 2 1.15982850e+01 7.85539408e+00 4.86906846e+00 | 1.15982850e+01 7.85539408e+00 4.86906846e+00 3 -1.16217486e+01 -5.06313871e+00 6.51749290e+00 | -1.16217486e+01 -5.06313871e+00 6.51749290e+00 4 -2.33275901e+01 2.02732330e+01 -4.11208685e+00 | -2.33275901e+01 2.02732330e+01 -4.11208685e+00 5 2.33510537e+01 -2.30654884e+01 -7.27447452e+00 | 2.33510537e+01 -2.30654884e+01 -7.27447452e+00 6 1.15982850e+01 7.85539408e+00 4.86906846e+00 | 1.15982850e+01 7.85539408e+00 4.86906846e+00 7 -1.16217486e+01 -5.06313871e+00 6.51749290e+00 | -1.16217486e+01 -5.06313871e+00 6.51749290e+00 8 -2.33275901e+01 2.02732330e+01 -4.11208685e+00 | -2.33275901e+01 2.02732330e+01 -4.11208685e+00 9 2.33510537e+01 -2.30654884e+01 -7.27447452e+00 | 2.33510537e+01 -2.30654884e+01 -7.27447452e+00 10 1.15982850e+01 7.85539408e+00 4.86906846e+00 | 1.15982850e+01 7.85539408e+00 4.86906846e+00 11 -1.16217486e+01 -5.06313871e+00 6.51749290e+00 | -1.16217486e+01 -5.06313871e+00 6.51749290e+00 12 -2.33275901e+01 2.02732330e+01 -4.11208685e+00 | -2.33275901e+01 2.02732330e+01 -4.11208685e+00 13 2.33510537e+01 -2.30654884e+01 -7.27447452e+00 | 2.33510537e+01 -2.30654884e+01 -7.27447452e+00 14 1.15982850e+01 7.85539408e+00 4.86906846e+00 | 1.15982850e+01 7.85539408e+00 4.86906846e+00 15 -1.16217486e+01 -5.06313871e+00 6.51749290e+00 | -1.16217486e+01 -5.06313871e+00 6.51749290e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 39.09871264277746 2^p V(r_1,...,r_N) = 39.09871264277744 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 -1.41184245e+01 2.94642986e+00 -1.42367446e+01 | -1.41184245e+01 2.94642986e+00 -1.42367446e+01 1 1.30258926e+01 -8.11262288e+00 -1.19275554e+01 | 1.30258926e+01 -8.11262288e+00 -1.19275554e+01 2 1.28406412e+01 3.53416342e+00 1.73601976e+01 | 1.28406412e+01 3.53416342e+00 1.73601976e+01 3 -1.17481093e+01 1.63202959e+00 8.80410232e+00 | -1.17481093e+01 1.63202959e+00 8.80410232e+00 4 -1.41184245e+01 2.94642986e+00 -1.42367446e+01 | -1.41184245e+01 2.94642986e+00 -1.42367446e+01 5 1.30258926e+01 -8.11262288e+00 -1.19275554e+01 | 1.30258926e+01 -8.11262288e+00 -1.19275554e+01 6 1.28406412e+01 3.53416342e+00 1.73601976e+01 | 1.28406412e+01 3.53416342e+00 1.73601976e+01 7 -1.17481093e+01 1.63202959e+00 8.80410232e+00 | -1.17481093e+01 1.63202959e+00 8.80410232e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 43.632018074538266 2^p V(r_1,...,r_N) = 43.63201807453826 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 -1.74366974e+01 -1.09948810e+01 1.50698874e+01 | -1.74366974e+01 -1.09948810e+01 1.50698874e+01 1 1.19250471e+01 1.04709189e+01 4.47722308e+00 | 1.19250471e+01 1.04709189e+01 4.47722308e+00 2 1.95186445e+01 -1.69052957e+01 -1.16224648e+01 | 1.95186445e+01 -1.69052957e+01 -1.16224648e+01 3 -1.40069941e+01 1.74292578e+01 -7.92464563e+00 | -1.40069941e+01 1.74292578e+01 -7.92464563e+00 4 -1.74366974e+01 -1.09948810e+01 1.50698874e+01 | -1.74366974e+01 -1.09948810e+01 1.50698874e+01 5 1.19250471e+01 1.04709189e+01 4.47722308e+00 | 1.19250471e+01 1.04709189e+01 4.47722308e+00 6 1.95186445e+01 -1.69052957e+01 -1.16224648e+01 | 1.95186445e+01 -1.69052957e+01 -1.16224648e+01 7 -1.40069941e+01 1.74292578e+01 -7.92464563e+00 | -1.40069941e+01 1.74292578e+01 -7.92464563e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TTT (Configuration in file "config-Si-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)) = 470.05207201406853 2^p V(r_1,...,r_N) = 470.05207201406716 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 -1.49588904e+00 -4.04868109e-01 -2.01060538e-01 | -1.49588904e+00 -4.04868109e-01 -2.01060538e-01 1 9.45657150e-01 3.84641885e-01 1.02615218e+00 | 9.45657150e-01 3.84641885e-01 1.02615218e+00 2 1.37967961e+00 -4.63351515e-01 1.52355823e-01 | 1.37967961e+00 -4.63351515e-01 1.52355823e-01 3 -8.29447710e-01 4.83577739e-01 -9.77447466e-01 | -8.29447710e-01 4.83577739e-01 -9.77447466e-01 4 -1.49588904e+00 -4.04868109e-01 -2.01060538e-01 | -1.49588904e+00 -4.04868109e-01 -2.01060538e-01 5 9.45657150e-01 3.84641885e-01 1.02615218e+00 | 9.45657150e-01 3.84641885e-01 1.02615218e+00 6 1.37967961e+00 -4.63351515e-01 1.52355823e-01 | 1.37967961e+00 -4.63351515e-01 1.52355823e-01 7 -8.29447710e-01 4.83577739e-01 -9.77447466e-01 | -8.29447710e-01 4.83577739e-01 -9.77447466e-01 8 -1.49588904e+00 -4.04868109e-01 -2.01060538e-01 | -1.49588904e+00 -4.04868109e-01 -2.01060538e-01 9 9.45657150e-01 3.84641885e-01 1.02615218e+00 | 9.45657150e-01 3.84641885e-01 1.02615218e+00 10 1.37967961e+00 -4.63351515e-01 1.52355823e-01 | 1.37967961e+00 -4.63351515e-01 1.52355823e-01 11 -8.29447710e-01 4.83577739e-01 -9.77447466e-01 | -8.29447710e-01 4.83577739e-01 -9.77447466e-01 12 -1.49588904e+00 -4.04868109e-01 -2.01060538e-01 | -1.49588904e+00 -4.04868109e-01 -2.01060538e-01 13 9.45657150e-01 3.84641885e-01 1.02615218e+00 | 9.45657150e-01 3.84641885e-01 1.02615218e+00 14 1.37967961e+00 -4.63351515e-01 1.52355823e-01 | 1.37967961e+00 -4.63351515e-01 1.52355823e-01 15 -8.29447710e-01 4.83577739e-01 -9.77447466e-01 | -8.29447710e-01 4.83577739e-01 -9.77447466e-01 16 -1.49588904e+00 -4.04868109e-01 -2.01060538e-01 | -1.49588904e+00 -4.04868109e-01 -2.01060538e-01 17 9.45657150e-01 3.84641885e-01 1.02615218e+00 | 9.45657150e-01 3.84641885e-01 1.02615218e+00 18 1.37967961e+00 -4.63351515e-01 1.52355823e-01 | 1.37967961e+00 -4.63351515e-01 1.52355823e-01 19 -8.29447710e-01 4.83577739e-01 -9.77447466e-01 | -8.29447710e-01 4.83577739e-01 -9.77447466e-01 20 -1.49588904e+00 -4.04868109e-01 -2.01060538e-01 | -1.49588904e+00 -4.04868109e-01 -2.01060538e-01 21 9.45657150e-01 3.84641885e-01 1.02615218e+00 | 9.45657150e-01 3.84641885e-01 1.02615218e+00 22 1.37967961e+00 -4.63351515e-01 1.52355823e-01 | 1.37967961e+00 -4.63351515e-01 1.52355823e-01 23 -8.29447710e-01 4.83577739e-01 -9.77447466e-01 | -8.29447710e-01 4.83577739e-01 -9.77447466e-01 24 -1.49588904e+00 -4.04868109e-01 -2.01060538e-01 | -1.49588904e+00 -4.04868109e-01 -2.01060538e-01 25 9.45657150e-01 3.84641885e-01 1.02615218e+00 | 9.45657150e-01 3.84641885e-01 1.02615218e+00 26 1.37967961e+00 -4.63351515e-01 1.52355823e-01 | 1.37967961e+00 -4.63351515e-01 1.52355823e-01 27 -8.29447710e-01 4.83577739e-01 -9.77447466e-01 | -8.29447710e-01 4.83577739e-01 -9.77447466e-01 28 -1.49588904e+00 -4.04868109e-01 -2.01060538e-01 | -1.49588904e+00 -4.04868109e-01 -2.01060538e-01 29 9.45657150e-01 3.84641885e-01 1.02615218e+00 | 9.45657150e-01 3.84641885e-01 1.02615218e+00 30 1.37967961e+00 -4.63351515e-01 1.52355823e-01 | 1.37967961e+00 -4.63351515e-01 1.52355823e-01 31 -8.29447710e-01 4.83577739e-01 -9.77447466e-01 | -8.29447710e-01 4.83577739e-01 -9.77447466e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TTF (Configuration in file "config-Si-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)) = 154.20748452752164 2^p V(r_1,...,r_N) = 154.20748452752156 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 -7.98058776e-01 1.25163736e+00 -7.51775298e+00 | -7.98058776e-01 1.25163736e+00 -7.51775298e+00 1 7.85690603e-01 3.74326295e-02 -6.02159585e+00 | 7.85690603e-01 3.74326295e-02 -6.02159585e+00 2 5.89649696e-01 -6.93516229e-01 7.05628440e+00 | 5.89649696e-01 -6.93516229e-01 7.05628440e+00 3 -5.77281522e-01 -5.95553757e-01 6.48306443e+00 | -5.77281522e-01 -5.95553757e-01 6.48306443e+00 4 -7.98058776e-01 1.25163736e+00 -7.51775298e+00 | -7.98058776e-01 1.25163736e+00 -7.51775298e+00 5 7.85690603e-01 3.74326295e-02 -6.02159585e+00 | 7.85690603e-01 3.74326295e-02 -6.02159585e+00 6 5.89649696e-01 -6.93516229e-01 7.05628440e+00 | 5.89649696e-01 -6.93516229e-01 7.05628440e+00 7 -5.77281522e-01 -5.95553757e-01 6.48306443e+00 | -5.77281522e-01 -5.95553757e-01 6.48306443e+00 8 -7.98058776e-01 1.25163736e+00 -7.51775298e+00 | -7.98058776e-01 1.25163736e+00 -7.51775298e+00 9 7.85690603e-01 3.74326295e-02 -6.02159585e+00 | 7.85690603e-01 3.74326295e-02 -6.02159585e+00 10 5.89649696e-01 -6.93516229e-01 7.05628440e+00 | 5.89649696e-01 -6.93516229e-01 7.05628440e+00 11 -5.77281522e-01 -5.95553757e-01 6.48306443e+00 | -5.77281522e-01 -5.95553757e-01 6.48306443e+00 12 -7.98058776e-01 1.25163736e+00 -7.51775298e+00 | -7.98058776e-01 1.25163736e+00 -7.51775298e+00 13 7.85690603e-01 3.74326295e-02 -6.02159585e+00 | 7.85690603e-01 3.74326295e-02 -6.02159585e+00 14 5.89649696e-01 -6.93516229e-01 7.05628440e+00 | 5.89649696e-01 -6.93516229e-01 7.05628440e+00 15 -5.77281522e-01 -5.95553757e-01 6.48306443e+00 | -5.77281522e-01 -5.95553757e-01 6.48306443e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TFT (Configuration in file "config-Si-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)) = 147.7274000674158 2^p V(r_1,...,r_N) = 147.7274000674158 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 -7.42940948e-01 -6.47036873e+00 5.70906454e-01 | -7.42940948e-01 -6.47036873e+00 5.70906454e-01 1 -6.20420032e-01 6.34266890e+00 -1.75246703e+00 | -6.20420032e-01 6.34266890e+00 -1.75246703e+00 2 1.93926429e-01 -6.13708546e+00 3.50619838e-01 | 1.93926429e-01 -6.13708546e+00 3.50619838e-01 3 1.16943455e+00 6.26478529e+00 8.30940736e-01 | 1.16943455e+00 6.26478529e+00 8.30940736e-01 4 -7.42940948e-01 -6.47036873e+00 5.70906454e-01 | -7.42940948e-01 -6.47036873e+00 5.70906454e-01 5 -6.20420032e-01 6.34266890e+00 -1.75246703e+00 | -6.20420032e-01 6.34266890e+00 -1.75246703e+00 6 1.93926429e-01 -6.13708546e+00 3.50619838e-01 | 1.93926429e-01 -6.13708546e+00 3.50619838e-01 7 1.16943455e+00 6.26478529e+00 8.30940736e-01 | 1.16943455e+00 6.26478529e+00 8.30940736e-01 8 -7.42940948e-01 -6.47036873e+00 5.70906454e-01 | -7.42940948e-01 -6.47036873e+00 5.70906454e-01 9 -6.20420032e-01 6.34266890e+00 -1.75246703e+00 | -6.20420032e-01 6.34266890e+00 -1.75246703e+00 10 1.93926429e-01 -6.13708546e+00 3.50619838e-01 | 1.93926429e-01 -6.13708546e+00 3.50619838e-01 11 1.16943455e+00 6.26478529e+00 8.30940736e-01 | 1.16943455e+00 6.26478529e+00 8.30940736e-01 12 -7.42940948e-01 -6.47036873e+00 5.70906454e-01 | -7.42940948e-01 -6.47036873e+00 5.70906454e-01 13 -6.20420032e-01 6.34266890e+00 -1.75246703e+00 | -6.20420032e-01 6.34266890e+00 -1.75246703e+00 14 1.93926429e-01 -6.13708546e+00 3.50619838e-01 | 1.93926429e-01 -6.13708546e+00 3.50619838e-01 15 1.16943455e+00 6.26478529e+00 8.30940736e-01 | 1.16943455e+00 6.26478529e+00 8.30940736e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TFF (Configuration in file "config-Si-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)) = 46.17924749627448 2^p V(r_1,...,r_N) = 46.17924749627448 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.01483624e-01 -4.86312076e+00 -4.19792840e+00 | -9.01483624e-01 -4.86312076e+00 -4.19792840e+00 1 1.19284562e+00 4.12948711e+00 -5.41069104e+00 | 1.19284562e+00 4.12948711e+00 -5.41069104e+00 2 1.12708360e+00 -4.87042956e+00 4.92165022e+00 | 1.12708360e+00 -4.87042956e+00 4.92165022e+00 3 -1.41844559e+00 5.60406321e+00 4.68696922e+00 | -1.41844559e+00 5.60406321e+00 4.68696922e+00 4 -9.01483624e-01 -4.86312076e+00 -4.19792840e+00 | -9.01483624e-01 -4.86312076e+00 -4.19792840e+00 5 1.19284562e+00 4.12948711e+00 -5.41069104e+00 | 1.19284562e+00 4.12948711e+00 -5.41069104e+00 6 1.12708360e+00 -4.87042956e+00 4.92165022e+00 | 1.12708360e+00 -4.87042956e+00 4.92165022e+00 7 -1.41844559e+00 5.60406321e+00 4.68696922e+00 | -1.41844559e+00 5.60406321e+00 4.68696922e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FTT (Configuration in file "config-Si-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)) = 136.47315213668242 2^p V(r_1,...,r_N) = 136.47315213668244 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 -6.07710108e+00 -1.81059915e+00 -1.84288052e+00 | -6.07710108e+00 -1.81059915e+00 -1.84288052e+00 1 5.76563304e+00 9.33622864e-01 -9.43553867e-01 | 5.76563304e+00 9.33622864e-01 -9.43553867e-01 2 6.14043225e+00 -9.88418990e-01 9.97289887e-01 | 6.14043225e+00 -9.88418990e-01 9.97289887e-01 3 -5.82896421e+00 1.86539527e+00 1.78914450e+00 | -5.82896421e+00 1.86539527e+00 1.78914450e+00 4 -6.07710108e+00 -1.81059915e+00 -1.84288052e+00 | -6.07710108e+00 -1.81059915e+00 -1.84288052e+00 5 5.76563304e+00 9.33622864e-01 -9.43553867e-01 | 5.76563304e+00 9.33622864e-01 -9.43553867e-01 6 6.14043225e+00 -9.88418990e-01 9.97289887e-01 | 6.14043225e+00 -9.88418990e-01 9.97289887e-01 7 -5.82896421e+00 1.86539527e+00 1.78914450e+00 | -5.82896421e+00 1.86539527e+00 1.78914450e+00 8 -6.07710108e+00 -1.81059915e+00 -1.84288052e+00 | -6.07710108e+00 -1.81059915e+00 -1.84288052e+00 9 5.76563304e+00 9.33622864e-01 -9.43553867e-01 | 5.76563304e+00 9.33622864e-01 -9.43553867e-01 10 6.14043225e+00 -9.88418990e-01 9.97289887e-01 | 6.14043225e+00 -9.88418990e-01 9.97289887e-01 11 -5.82896421e+00 1.86539527e+00 1.78914450e+00 | -5.82896421e+00 1.86539527e+00 1.78914450e+00 12 -6.07710108e+00 -1.81059915e+00 -1.84288052e+00 | -6.07710108e+00 -1.81059915e+00 -1.84288052e+00 13 5.76563304e+00 9.33622864e-01 -9.43553867e-01 | 5.76563304e+00 9.33622864e-01 -9.43553867e-01 14 6.14043225e+00 -9.88418990e-01 9.97289887e-01 | 6.14043225e+00 -9.88418990e-01 9.97289887e-01 15 -5.82896421e+00 1.86539527e+00 1.78914450e+00 | -5.82896421e+00 1.86539527e+00 1.78914450e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FTF (Configuration in file "config-Si-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)) = 45.30930332774846 2^p V(r_1,...,r_N) = 45.30930332774847 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 -4.08606439e+00 -2.67702614e-02 -4.98666676e+00 | -4.08606439e+00 -2.67702614e-02 -4.98666676e+00 1 4.93186998e+00 6.46292205e-01 -4.68630398e+00 | 4.93186998e+00 6.46292205e-01 -4.68630398e+00 2 3.81729205e+00 -6.81944598e-01 5.40879022e+00 | 3.81729205e+00 -6.81944598e-01 5.40879022e+00 3 -4.66309764e+00 6.24226545e-02 4.26418053e+00 | -4.66309764e+00 6.24226545e-02 4.26418053e+00 4 -4.08606439e+00 -2.67702614e-02 -4.98666676e+00 | -4.08606439e+00 -2.67702614e-02 -4.98666676e+00 5 4.93186998e+00 6.46292205e-01 -4.68630398e+00 | 4.93186998e+00 6.46292205e-01 -4.68630398e+00 6 3.81729205e+00 -6.81944598e-01 5.40879022e+00 | 3.81729205e+00 -6.81944598e-01 5.40879022e+00 7 -4.66309764e+00 6.24226545e-02 4.26418053e+00 | -4.66309764e+00 6.24226545e-02 4.26418053e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FFT (Configuration in file "config-Si-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 42.42801090084093 2^p V(r_1,...,r_N) = 42.428010900840924 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 -3.74809101e+00 -5.08937525e+00 6.83565400e-01 | -3.74809101e+00 -5.08937525e+00 6.83565400e-01 1 4.16667601e+00 4.73986091e+00 6.87085003e-01 | 4.16667601e+00 4.73986091e+00 6.87085003e-01 2 4.60825385e+00 -3.69680969e+00 -2.40341215e-01 | 4.60825385e+00 -3.69680969e+00 -2.40341215e-01 3 -5.02683885e+00 4.04632402e+00 -1.13030919e+00 | -5.02683885e+00 4.04632402e+00 -1.13030919e+00 4 -3.74809101e+00 -5.08937525e+00 6.83565400e-01 | -3.74809101e+00 -5.08937525e+00 6.83565400e-01 5 4.16667601e+00 4.73986091e+00 6.87085003e-01 | 4.16667601e+00 4.73986091e+00 6.87085003e-01 6 4.60825385e+00 -3.69680969e+00 -2.40341215e-01 | 4.60825385e+00 -3.69680969e+00 -2.40341215e-01 7 -5.02683885e+00 4.04632402e+00 -1.13030919e+00 | -5.02683885e+00 4.04632402e+00 -1.13030919e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Si, PBC = TTT (Configuration in file "config-OSi-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)) = 107.12470802835847 2^p V(r_1,...,r_N) = 107.12470802835898 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 -1.01725484e+00 -1.92372635e-01 3.45650973e+00 | -1.01725484e+00 -1.92372635e-01 3.45650973e+00 1 4.68405960e+00 8.73494008e-02 2.19822283e+00 | 4.68405960e+00 8.73494008e-02 2.19822283e+00 2 5.16903248e-01 7.58089165e+00 -4.66373615e+00 | 5.16903248e-01 7.58089165e+00 -4.66373615e+00 3 -4.18370801e+00 -7.47586842e+00 -9.90996399e-01 | -4.18370801e+00 -7.47586842e+00 -9.90996399e-01 4 -1.01725484e+00 -1.92372635e-01 3.45650973e+00 | -1.01725484e+00 -1.92372635e-01 3.45650973e+00 5 4.68405960e+00 8.73494008e-02 2.19822283e+00 | 4.68405960e+00 8.73494008e-02 2.19822283e+00 6 5.16903248e-01 7.58089165e+00 -4.66373615e+00 | 5.16903248e-01 7.58089165e+00 -4.66373615e+00 7 -4.18370801e+00 -7.47586842e+00 -9.90996399e-01 | -4.18370801e+00 -7.47586842e+00 -9.90996399e-01 8 -1.01725484e+00 -1.92372635e-01 3.45650973e+00 | -1.01725484e+00 -1.92372635e-01 3.45650973e+00 9 4.68405960e+00 8.73494008e-02 2.19822283e+00 | 4.68405960e+00 8.73494008e-02 2.19822283e+00 10 5.16903248e-01 7.58089165e+00 -4.66373615e+00 | 5.16903248e-01 7.58089165e+00 -4.66373615e+00 11 -4.18370801e+00 -7.47586842e+00 -9.90996399e-01 | -4.18370801e+00 -7.47586842e+00 -9.90996399e-01 12 -1.01725484e+00 -1.92372635e-01 3.45650973e+00 | -1.01725484e+00 -1.92372635e-01 3.45650973e+00 13 4.68405960e+00 8.73494008e-02 2.19822283e+00 | 4.68405960e+00 8.73494008e-02 2.19822283e+00 14 5.16903248e-01 7.58089165e+00 -4.66373615e+00 | 5.16903248e-01 7.58089165e+00 -4.66373615e+00 15 -4.18370801e+00 -7.47586842e+00 -9.90996399e-01 | -4.18370801e+00 -7.47586842e+00 -9.90996399e-01 16 -1.01725484e+00 -1.92372635e-01 3.45650973e+00 | -1.01725484e+00 -1.92372635e-01 3.45650973e+00 17 4.68405960e+00 8.73494008e-02 2.19822283e+00 | 4.68405960e+00 8.73494008e-02 2.19822283e+00 18 5.16903248e-01 7.58089165e+00 -4.66373615e+00 | 5.16903248e-01 7.58089165e+00 -4.66373615e+00 19 -4.18370801e+00 -7.47586842e+00 -9.90996399e-01 | -4.18370801e+00 -7.47586842e+00 -9.90996399e-01 20 -1.01725484e+00 -1.92372635e-01 3.45650973e+00 | -1.01725484e+00 -1.92372635e-01 3.45650973e+00 21 4.68405960e+00 8.73494008e-02 2.19822283e+00 | 4.68405960e+00 8.73494008e-02 2.19822283e+00 22 5.16903248e-01 7.58089165e+00 -4.66373615e+00 | 5.16903248e-01 7.58089165e+00 -4.66373615e+00 23 -4.18370801e+00 -7.47586842e+00 -9.90996399e-01 | -4.18370801e+00 -7.47586842e+00 -9.90996399e-01 24 -1.01725484e+00 -1.92372635e-01 3.45650973e+00 | -1.01725484e+00 -1.92372635e-01 3.45650973e+00 25 4.68405960e+00 8.73494008e-02 2.19822283e+00 | 4.68405960e+00 8.73494008e-02 2.19822283e+00 26 5.16903248e-01 7.58089165e+00 -4.66373615e+00 | 5.16903248e-01 7.58089165e+00 -4.66373615e+00 27 -4.18370801e+00 -7.47586842e+00 -9.90996399e-01 | -4.18370801e+00 -7.47586842e+00 -9.90996399e-01 28 -1.01725484e+00 -1.92372635e-01 3.45650973e+00 | -1.01725484e+00 -1.92372635e-01 3.45650973e+00 29 4.68405960e+00 8.73494008e-02 2.19822283e+00 | 4.68405960e+00 8.73494008e-02 2.19822283e+00 30 5.16903248e-01 7.58089165e+00 -4.66373615e+00 | 5.16903248e-01 7.58089165e+00 -4.66373615e+00 31 -4.18370801e+00 -7.47586842e+00 -9.90996399e-01 | -4.18370801e+00 -7.47586842e+00 -9.90996399e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Si, PBC = TTF (Configuration in file "config-OSi-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)) = 32.906362861202325 2^p V(r_1,...,r_N) = 32.90636286120234 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 -7.99931174e+00 7.06824345e-01 -1.32745629e+01 | -7.99931174e+00 7.06824345e-01 -1.32745629e+01 1 2.31595853e+00 -2.56997284e+00 -1.05571434e+01 | 2.31595853e+00 -2.56997284e+00 -1.05571434e+01 2 1.15556134e+00 -3.45598107e+00 1.33278361e+01 | 1.15556134e+00 -3.45598107e+00 1.33278361e+01 3 4.52779186e+00 5.31912957e+00 1.05038703e+01 | 4.52779186e+00 5.31912957e+00 1.05038703e+01 4 -7.99931174e+00 7.06824345e-01 -1.32745629e+01 | -7.99931174e+00 7.06824345e-01 -1.32745629e+01 5 2.31595853e+00 -2.56997284e+00 -1.05571434e+01 | 2.31595853e+00 -2.56997284e+00 -1.05571434e+01 6 1.15556134e+00 -3.45598107e+00 1.33278361e+01 | 1.15556134e+00 -3.45598107e+00 1.33278361e+01 7 4.52779186e+00 5.31912957e+00 1.05038703e+01 | 4.52779186e+00 5.31912957e+00 1.05038703e+01 8 -7.99931174e+00 7.06824345e-01 -1.32745629e+01 | -7.99931174e+00 7.06824345e-01 -1.32745629e+01 9 2.31595853e+00 -2.56997284e+00 -1.05571434e+01 | 2.31595853e+00 -2.56997284e+00 -1.05571434e+01 10 1.15556134e+00 -3.45598107e+00 1.33278361e+01 | 1.15556134e+00 -3.45598107e+00 1.33278361e+01 11 4.52779186e+00 5.31912957e+00 1.05038703e+01 | 4.52779186e+00 5.31912957e+00 1.05038703e+01 12 -7.99931174e+00 7.06824345e-01 -1.32745629e+01 | -7.99931174e+00 7.06824345e-01 -1.32745629e+01 13 2.31595853e+00 -2.56997284e+00 -1.05571434e+01 | 2.31595853e+00 -2.56997284e+00 -1.05571434e+01 14 1.15556134e+00 -3.45598107e+00 1.33278361e+01 | 1.15556134e+00 -3.45598107e+00 1.33278361e+01 15 4.52779186e+00 5.31912957e+00 1.05038703e+01 | 4.52779186e+00 5.31912957e+00 1.05038703e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Si, PBC = TFT (Configuration in file "config-OSi-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)) = 22.136523939577557 2^p V(r_1,...,r_N) = 22.136523939577582 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 2.45554872e+00 -8.89050043e+00 9.78906603e-01 | 2.45554872e+00 -8.89050043e+00 9.78906603e-01 1 -2.93817424e-01 8.91540373e+00 2.32204680e-01 | -2.93817424e-01 8.91540373e+00 2.32204680e-01 2 -3.71215591e+00 -1.17657420e+01 4.52339970e+00 | -3.71215591e+00 -1.17657420e+01 4.52339970e+00 3 1.55042462e+00 1.17408387e+01 -5.73451098e+00 | 1.55042462e+00 1.17408387e+01 -5.73451098e+00 4 2.45554872e+00 -8.89050043e+00 9.78906603e-01 | 2.45554872e+00 -8.89050043e+00 9.78906603e-01 5 -2.93817424e-01 8.91540373e+00 2.32204680e-01 | -2.93817424e-01 8.91540373e+00 2.32204680e-01 6 -3.71215591e+00 -1.17657420e+01 4.52339970e+00 | -3.71215591e+00 -1.17657420e+01 4.52339970e+00 7 1.55042462e+00 1.17408387e+01 -5.73451098e+00 | 1.55042462e+00 1.17408387e+01 -5.73451098e+00 8 2.45554872e+00 -8.89050043e+00 9.78906603e-01 | 2.45554872e+00 -8.89050043e+00 9.78906603e-01 9 -2.93817424e-01 8.91540373e+00 2.32204680e-01 | -2.93817424e-01 8.91540373e+00 2.32204680e-01 10 -3.71215591e+00 -1.17657420e+01 4.52339970e+00 | -3.71215591e+00 -1.17657420e+01 4.52339970e+00 11 1.55042462e+00 1.17408387e+01 -5.73451098e+00 | 1.55042462e+00 1.17408387e+01 -5.73451098e+00 12 2.45554872e+00 -8.89050043e+00 9.78906603e-01 | 2.45554872e+00 -8.89050043e+00 9.78906603e-01 13 -2.93817424e-01 8.91540373e+00 2.32204680e-01 | -2.93817424e-01 8.91540373e+00 2.32204680e-01 14 -3.71215591e+00 -1.17657420e+01 4.52339970e+00 | -3.71215591e+00 -1.17657420e+01 4.52339970e+00 15 1.55042462e+00 1.17408387e+01 -5.73451098e+00 | 1.55042462e+00 1.17408387e+01 -5.73451098e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Si, PBC = TFF (Configuration in file "config-OSi-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)) = 8.107264938347013 2^p V(r_1,...,r_N) = 8.107264938347013 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 1.39342110e+00 -7.43785232e+00 -2.61246530e+00 | 1.39342110e+00 -7.43785232e+00 -2.61246530e+00 1 2.14791092e+00 8.86718315e+00 -4.83591827e+00 | 2.14791092e+00 8.86718315e+00 -4.83591827e+00 2 -1.45985997e+00 -7.09934535e+00 1.36373874e+00 | -1.45985997e+00 -7.09934535e+00 1.36373874e+00 3 -2.08147205e+00 5.67001453e+00 6.08464483e+00 | -2.08147205e+00 5.67001453e+00 6.08464483e+00 4 1.39342110e+00 -7.43785232e+00 -2.61246530e+00 | 1.39342110e+00 -7.43785232e+00 -2.61246530e+00 5 2.14791092e+00 8.86718315e+00 -4.83591827e+00 | 2.14791092e+00 8.86718315e+00 -4.83591827e+00 6 -1.45985997e+00 -7.09934535e+00 1.36373874e+00 | -1.45985997e+00 -7.09934535e+00 1.36373874e+00 7 -2.08147205e+00 5.67001453e+00 6.08464483e+00 | -2.08147205e+00 5.67001453e+00 6.08464483e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Si, PBC = FTT (Configuration in file "config-OSi-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)) = 10.641083610782255 2^p V(r_1,...,r_N) = 10.641083610782234 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.92551167e+00 -1.05352244e+00 -2.88345475e+00 | -9.92551167e+00 -1.05352244e+00 -2.88345475e+00 1 1.08160609e+01 -2.04650544e-01 -1.77449809e+00 | 1.08160609e+01 -2.04650544e-01 -1.77449809e+00 2 9.12433966e+00 2.82118763e-01 -5.09397880e+00 | 9.12433966e+00 2.82118763e-01 -5.09397880e+00 3 -1.00148888e+01 9.76054218e-01 9.75193164e+00 | -1.00148888e+01 9.76054218e-01 9.75193164e+00 4 -9.92551167e+00 -1.05352244e+00 -2.88345475e+00 | -9.92551167e+00 -1.05352244e+00 -2.88345475e+00 5 1.08160609e+01 -2.04650544e-01 -1.77449809e+00 | 1.08160609e+01 -2.04650544e-01 -1.77449809e+00 6 9.12433966e+00 2.82118763e-01 -5.09397880e+00 | 9.12433966e+00 2.82118763e-01 -5.09397880e+00 7 -1.00148888e+01 9.76054218e-01 9.75193164e+00 | -1.00148888e+01 9.76054218e-01 9.75193164e+00 8 -9.92551167e+00 -1.05352244e+00 -2.88345475e+00 | -9.92551167e+00 -1.05352244e+00 -2.88345475e+00 9 1.08160609e+01 -2.04650544e-01 -1.77449809e+00 | 1.08160609e+01 -2.04650544e-01 -1.77449809e+00 10 9.12433966e+00 2.82118763e-01 -5.09397880e+00 | 9.12433966e+00 2.82118763e-01 -5.09397880e+00 11 -1.00148888e+01 9.76054218e-01 9.75193164e+00 | -1.00148888e+01 9.76054218e-01 9.75193164e+00 12 -9.92551167e+00 -1.05352244e+00 -2.88345475e+00 | -9.92551167e+00 -1.05352244e+00 -2.88345475e+00 13 1.08160609e+01 -2.04650544e-01 -1.77449809e+00 | 1.08160609e+01 -2.04650544e-01 -1.77449809e+00 14 9.12433966e+00 2.82118763e-01 -5.09397880e+00 | 9.12433966e+00 2.82118763e-01 -5.09397880e+00 15 -1.00148888e+01 9.76054218e-01 9.75193164e+00 | -1.00148888e+01 9.76054218e-01 9.75193164e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Si, PBC = FTF (Configuration in file "config-OSi-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)) = 14.993017575755696 2^p V(r_1,...,r_N) = 14.993017575755712 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 -5.86352976e+00 2.94750959e+00 -1.14843484e+01 | -5.86352976e+00 2.94750959e+00 -1.14843484e+01 1 3.63840307e+00 -3.72021258e+00 -5.54148846e+00 | 3.63840307e+00 -3.72021258e+00 -5.54148846e+00 2 2.92679839e+00 -2.11568857e+00 8.92899507e+00 | 2.92679839e+00 -2.11568857e+00 8.92899507e+00 3 -7.01671693e-01 2.88839156e+00 8.09684182e+00 | -7.01671693e-01 2.88839156e+00 8.09684182e+00 4 -5.86352976e+00 2.94750959e+00 -1.14843484e+01 | -5.86352976e+00 2.94750959e+00 -1.14843484e+01 5 3.63840307e+00 -3.72021258e+00 -5.54148846e+00 | 3.63840307e+00 -3.72021258e+00 -5.54148846e+00 6 2.92679839e+00 -2.11568857e+00 8.92899507e+00 | 2.92679839e+00 -2.11568857e+00 8.92899507e+00 7 -7.01671693e-01 2.88839156e+00 8.09684182e+00 | -7.01671693e-01 2.88839156e+00 8.09684182e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Si, PBC = FFT (Configuration in file "config-OSi-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5.7966806790296435 2^p V(r_1,...,r_N) = 5.796680679029636 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 -5.89581714e+00 -1.10070225e+01 5.96801723e-01 | -5.89581714e+00 -1.10070225e+01 5.96801723e-01 1 4.78118945e+00 1.10629059e+01 -1.40029615e+00 | 4.78118945e+00 1.10629059e+01 -1.40029615e+00 2 6.26362014e+00 -7.38783980e+00 3.25768980e+00 | 6.26362014e+00 -7.38783980e+00 3.25768980e+00 3 -5.14899245e+00 7.33195646e+00 -2.45419537e+00 | -5.14899245e+00 7.33195646e+00 -2.45419537e+00 4 -5.89581714e+00 -1.10070225e+01 5.96801723e-01 | -5.89581714e+00 -1.10070225e+01 5.96801723e-01 5 4.78118945e+00 1.10629059e+01 -1.40029615e+00 | 4.78118945e+00 1.10629059e+01 -1.40029615e+00 6 6.26362014e+00 -7.38783980e+00 3.25768980e+00 | 6.26362014e+00 -7.38783980e+00 3.25768980e+00 7 -5.14899245e+00 7.33195646e+00 -2.45419537e+00 | -5.14899245e+00 7.33195646e+00 -2.45419537e+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.