!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_GW_GaoWeber_2002_SiC__SM_606253546840_000 Supported species : C Si random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTT (Configuration in file "config-C-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -117.45352620271014 2^p V(r_1,...,r_N) = -117.45352620271011 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 2.67728334e+00 -1.31473292e+00 3.15624078e+00 | 2.67728334e+00 -1.31473292e+00 3.15624078e+00 1 1.53783370e+00 1.53709686e+00 -4.17991159e+00 | 1.53783370e+00 1.53709686e+00 -4.17991159e+00 2 -1.05955121e+00 -2.76274435e+00 4.45162466e+00 | -1.05955121e+00 -2.76274435e+00 4.45162466e+00 3 -3.15556584e+00 2.54038040e+00 -3.42795385e+00 | -3.15556584e+00 2.54038040e+00 -3.42795385e+00 4 2.67728334e+00 -1.31473292e+00 3.15624078e+00 | 2.67728334e+00 -1.31473292e+00 3.15624078e+00 5 1.53783370e+00 1.53709686e+00 -4.17991159e+00 | 1.53783370e+00 1.53709686e+00 -4.17991159e+00 6 -1.05955121e+00 -2.76274435e+00 4.45162466e+00 | -1.05955121e+00 -2.76274435e+00 4.45162466e+00 7 -3.15556584e+00 2.54038040e+00 -3.42795385e+00 | -3.15556584e+00 2.54038040e+00 -3.42795385e+00 8 2.67728334e+00 -1.31473292e+00 3.15624078e+00 | 2.67728334e+00 -1.31473292e+00 3.15624078e+00 9 1.53783370e+00 1.53709686e+00 -4.17991159e+00 | 1.53783370e+00 1.53709686e+00 -4.17991159e+00 10 -1.05955121e+00 -2.76274435e+00 4.45162466e+00 | -1.05955121e+00 -2.76274435e+00 4.45162466e+00 11 -3.15556584e+00 2.54038040e+00 -3.42795385e+00 | -3.15556584e+00 2.54038040e+00 -3.42795385e+00 12 2.67728334e+00 -1.31473292e+00 3.15624078e+00 | 2.67728334e+00 -1.31473292e+00 3.15624078e+00 13 1.53783370e+00 1.53709686e+00 -4.17991159e+00 | 1.53783370e+00 1.53709686e+00 -4.17991159e+00 14 -1.05955121e+00 -2.76274435e+00 4.45162466e+00 | -1.05955121e+00 -2.76274435e+00 4.45162466e+00 15 -3.15556584e+00 2.54038040e+00 -3.42795385e+00 | -3.15556584e+00 2.54038040e+00 -3.42795385e+00 16 2.67728334e+00 -1.31473292e+00 3.15624078e+00 | 2.67728334e+00 -1.31473292e+00 3.15624078e+00 17 1.53783370e+00 1.53709686e+00 -4.17991159e+00 | 1.53783370e+00 1.53709686e+00 -4.17991159e+00 18 -1.05955121e+00 -2.76274435e+00 4.45162466e+00 | -1.05955121e+00 -2.76274435e+00 4.45162466e+00 19 -3.15556584e+00 2.54038040e+00 -3.42795385e+00 | -3.15556584e+00 2.54038040e+00 -3.42795385e+00 20 2.67728334e+00 -1.31473292e+00 3.15624078e+00 | 2.67728334e+00 -1.31473292e+00 3.15624078e+00 21 1.53783370e+00 1.53709686e+00 -4.17991159e+00 | 1.53783370e+00 1.53709686e+00 -4.17991159e+00 22 -1.05955121e+00 -2.76274435e+00 4.45162466e+00 | -1.05955121e+00 -2.76274435e+00 4.45162466e+00 23 -3.15556584e+00 2.54038040e+00 -3.42795385e+00 | -3.15556584e+00 2.54038040e+00 -3.42795385e+00 24 2.67728334e+00 -1.31473292e+00 3.15624078e+00 | 2.67728334e+00 -1.31473292e+00 3.15624078e+00 25 1.53783370e+00 1.53709686e+00 -4.17991159e+00 | 1.53783370e+00 1.53709686e+00 -4.17991159e+00 26 -1.05955121e+00 -2.76274435e+00 4.45162466e+00 | -1.05955121e+00 -2.76274435e+00 4.45162466e+00 27 -3.15556584e+00 2.54038040e+00 -3.42795385e+00 | -3.15556584e+00 2.54038040e+00 -3.42795385e+00 28 2.67728334e+00 -1.31473292e+00 3.15624078e+00 | 2.67728334e+00 -1.31473292e+00 3.15624078e+00 29 1.53783370e+00 1.53709686e+00 -4.17991159e+00 | 1.53783370e+00 1.53709686e+00 -4.17991159e+00 30 -1.05955121e+00 -2.76274435e+00 4.45162466e+00 | -1.05955121e+00 -2.76274435e+00 4.45162466e+00 31 -3.15556584e+00 2.54038040e+00 -3.42795385e+00 | -3.15556584e+00 2.54038040e+00 -3.42795385e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTF (Configuration in file "config-C-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -57.2777660047707 2^p V(r_1,...,r_N) = -57.27776600477068 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 1.27176586e+00 5.68752658e-01 -3.17145494e+00 | 1.27176586e+00 5.68752658e-01 -3.17145494e+00 1 -1.01751665e+00 2.25451824e-01 -2.40091107e+00 | -1.01751665e+00 2.25451824e-01 -2.40091107e+00 2 -1.83751941e+00 2.04484031e-01 2.47589255e+00 | -1.83751941e+00 2.04484031e-01 2.47589255e+00 3 1.58327020e+00 -9.98688513e-01 3.09647347e+00 | 1.58327020e+00 -9.98688513e-01 3.09647347e+00 4 1.27176586e+00 5.68752658e-01 -3.17145494e+00 | 1.27176586e+00 5.68752658e-01 -3.17145494e+00 5 -1.01751665e+00 2.25451824e-01 -2.40091107e+00 | -1.01751665e+00 2.25451824e-01 -2.40091107e+00 6 -1.83751941e+00 2.04484031e-01 2.47589255e+00 | -1.83751941e+00 2.04484031e-01 2.47589255e+00 7 1.58327020e+00 -9.98688513e-01 3.09647347e+00 | 1.58327020e+00 -9.98688513e-01 3.09647347e+00 8 1.27176586e+00 5.68752658e-01 -3.17145494e+00 | 1.27176586e+00 5.68752658e-01 -3.17145494e+00 9 -1.01751665e+00 2.25451824e-01 -2.40091107e+00 | -1.01751665e+00 2.25451824e-01 -2.40091107e+00 10 -1.83751941e+00 2.04484031e-01 2.47589255e+00 | -1.83751941e+00 2.04484031e-01 2.47589255e+00 11 1.58327020e+00 -9.98688513e-01 3.09647347e+00 | 1.58327020e+00 -9.98688513e-01 3.09647347e+00 12 1.27176586e+00 5.68752658e-01 -3.17145494e+00 | 1.27176586e+00 5.68752658e-01 -3.17145494e+00 13 -1.01751665e+00 2.25451824e-01 -2.40091107e+00 | -1.01751665e+00 2.25451824e-01 -2.40091107e+00 14 -1.83751941e+00 2.04484031e-01 2.47589255e+00 | -1.83751941e+00 2.04484031e-01 2.47589255e+00 15 1.58327020e+00 -9.98688513e-01 3.09647347e+00 | 1.58327020e+00 -9.98688513e-01 3.09647347e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFT (Configuration in file "config-C-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -53.88890353447036 2^p V(r_1,...,r_N) = -53.88890353447037 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 1.86442996e+00 -3.27212623e+00 -2.92795666e+00 | 1.86442996e+00 -3.27212623e+00 -2.92795666e+00 1 3.31097677e-01 2.05586938e+00 -1.01741856e+00 | 3.31097677e-01 2.05586938e+00 -1.01741856e+00 2 -5.35441991e+00 -1.60618281e+00 1.04333703e+00 | -5.35441991e+00 -1.60618281e+00 1.04333703e+00 3 3.15889227e+00 2.82243966e+00 2.90203819e+00 | 3.15889227e+00 2.82243966e+00 2.90203819e+00 4 1.86442996e+00 -3.27212623e+00 -2.92795666e+00 | 1.86442996e+00 -3.27212623e+00 -2.92795666e+00 5 3.31097677e-01 2.05586938e+00 -1.01741856e+00 | 3.31097677e-01 2.05586938e+00 -1.01741856e+00 6 -5.35441991e+00 -1.60618281e+00 1.04333703e+00 | -5.35441991e+00 -1.60618281e+00 1.04333703e+00 7 3.15889227e+00 2.82243966e+00 2.90203819e+00 | 3.15889227e+00 2.82243966e+00 2.90203819e+00 8 1.86442996e+00 -3.27212623e+00 -2.92795666e+00 | 1.86442996e+00 -3.27212623e+00 -2.92795666e+00 9 3.31097677e-01 2.05586938e+00 -1.01741856e+00 | 3.31097677e-01 2.05586938e+00 -1.01741856e+00 10 -5.35441991e+00 -1.60618281e+00 1.04333703e+00 | -5.35441991e+00 -1.60618281e+00 1.04333703e+00 11 3.15889227e+00 2.82243966e+00 2.90203819e+00 | 3.15889227e+00 2.82243966e+00 2.90203819e+00 12 1.86442996e+00 -3.27212623e+00 -2.92795666e+00 | 1.86442996e+00 -3.27212623e+00 -2.92795666e+00 13 3.31097677e-01 2.05586938e+00 -1.01741856e+00 | 3.31097677e-01 2.05586938e+00 -1.01741856e+00 14 -5.35441991e+00 -1.60618281e+00 1.04333703e+00 | -5.35441991e+00 -1.60618281e+00 1.04333703e+00 15 3.15889227e+00 2.82243966e+00 2.90203819e+00 | 3.15889227e+00 2.82243966e+00 2.90203819e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFF (Configuration in file "config-C-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -25.215599384278697 2^p V(r_1,...,r_N) = -25.215599384278704 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 -8.54509624e-01 -1.00098090e+00 -7.44824841e-01 | -8.54509624e-01 -1.00098090e+00 -7.44824841e-01 1 9.74674814e-01 -1.10867689e+00 6.44331290e-01 | 9.74674814e-01 -1.10867689e+00 6.44331290e-01 2 3.69766386e+00 -1.28118546e+00 -9.47947663e-01 | 3.69766386e+00 -1.28118546e+00 -9.47947663e-01 3 -3.81782905e+00 3.39084325e+00 1.04844121e+00 | -3.81782905e+00 3.39084325e+00 1.04844121e+00 4 -8.54509624e-01 -1.00098090e+00 -7.44824841e-01 | -8.54509624e-01 -1.00098090e+00 -7.44824841e-01 5 9.74674814e-01 -1.10867689e+00 6.44331290e-01 | 9.74674814e-01 -1.10867689e+00 6.44331290e-01 6 3.69766386e+00 -1.28118546e+00 -9.47947663e-01 | 3.69766386e+00 -1.28118546e+00 -9.47947663e-01 7 -3.81782905e+00 3.39084325e+00 1.04844121e+00 | -3.81782905e+00 3.39084325e+00 1.04844121e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTT (Configuration in file "config-C-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -58.508485881535705 2^p V(r_1,...,r_N) = -58.50848588153576 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 -4.41835375e-01 1.62988323e+00 2.42721864e+00 | -4.41835375e-01 1.62988323e+00 2.42721864e+00 1 7.04078720e-01 -3.39963608e+00 1.90950203e+00 | 7.04078720e-01 -3.39963608e+00 1.90950203e+00 2 1.51414395e-01 3.57863577e+00 -3.09363945e+00 | 1.51414395e-01 3.57863577e+00 -3.09363945e+00 3 -4.13657740e-01 -1.80888291e+00 -1.24308122e+00 | -4.13657740e-01 -1.80888291e+00 -1.24308122e+00 4 -4.41835375e-01 1.62988323e+00 2.42721864e+00 | -4.41835375e-01 1.62988323e+00 2.42721864e+00 5 7.04078720e-01 -3.39963608e+00 1.90950203e+00 | 7.04078720e-01 -3.39963608e+00 1.90950203e+00 6 1.51414395e-01 3.57863577e+00 -3.09363945e+00 | 1.51414395e-01 3.57863577e+00 -3.09363945e+00 7 -4.13657740e-01 -1.80888291e+00 -1.24308122e+00 | -4.13657740e-01 -1.80888291e+00 -1.24308122e+00 8 -4.41835375e-01 1.62988323e+00 2.42721864e+00 | -4.41835375e-01 1.62988323e+00 2.42721864e+00 9 7.04078720e-01 -3.39963608e+00 1.90950203e+00 | 7.04078720e-01 -3.39963608e+00 1.90950203e+00 10 1.51414395e-01 3.57863577e+00 -3.09363945e+00 | 1.51414395e-01 3.57863577e+00 -3.09363945e+00 11 -4.13657740e-01 -1.80888291e+00 -1.24308122e+00 | -4.13657740e-01 -1.80888291e+00 -1.24308122e+00 12 -4.41835375e-01 1.62988323e+00 2.42721864e+00 | -4.41835375e-01 1.62988323e+00 2.42721864e+00 13 7.04078720e-01 -3.39963608e+00 1.90950203e+00 | 7.04078720e-01 -3.39963608e+00 1.90950203e+00 14 1.51414395e-01 3.57863577e+00 -3.09363945e+00 | 1.51414395e-01 3.57863577e+00 -3.09363945e+00 15 -4.13657740e-01 -1.80888291e+00 -1.24308122e+00 | -4.13657740e-01 -1.80888291e+00 -1.24308122e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTF (Configuration in file "config-C-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -25.4755776471181 2^p V(r_1,...,r_N) = -25.475577647118115 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 -1.27294419e+00 -1.84673897e+00 -7.16373645e-01 | -1.27294419e+00 -1.84673897e+00 -7.16373645e-01 1 2.64326887e+00 2.73776175e+00 -3.93020407e+00 | 2.64326887e+00 2.73776175e+00 -3.93020407e+00 2 1.60861724e+00 -3.44760709e+00 1.32146910e+00 | 1.60861724e+00 -3.44760709e+00 1.32146910e+00 3 -2.97894192e+00 2.55658431e+00 3.32510862e+00 | -2.97894192e+00 2.55658431e+00 3.32510862e+00 4 -1.27294419e+00 -1.84673897e+00 -7.16373645e-01 | -1.27294419e+00 -1.84673897e+00 -7.16373645e-01 5 2.64326887e+00 2.73776175e+00 -3.93020407e+00 | 2.64326887e+00 2.73776175e+00 -3.93020407e+00 6 1.60861724e+00 -3.44760709e+00 1.32146910e+00 | 1.60861724e+00 -3.44760709e+00 1.32146910e+00 7 -2.97894192e+00 2.55658431e+00 3.32510862e+00 | -2.97894192e+00 2.55658431e+00 3.32510862e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FFT (Configuration in file "config-C-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -25.103068984242636 2^p V(r_1,...,r_N) = -25.103068984242633 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 1.53778951e+00 -1.81057589e+00 2.07664175e+00 | 1.53778951e+00 -1.81057589e+00 2.07664175e+00 1 -1.31705890e+00 1.11082300e+00 -4.38731390e-01 | -1.31705890e+00 1.11082300e+00 -4.38731390e-01 2 -2.03479626e+00 -1.63920935e-01 -3.92751804e-01 | -2.03479626e+00 -1.63920935e-01 -3.92751804e-01 3 1.81406565e+00 8.63673832e-01 -1.24515855e+00 | 1.81406565e+00 8.63673832e-01 -1.24515855e+00 4 1.53778951e+00 -1.81057589e+00 2.07664175e+00 | 1.53778951e+00 -1.81057589e+00 2.07664175e+00 5 -1.31705890e+00 1.11082300e+00 -4.38731390e-01 | -1.31705890e+00 1.11082300e+00 -4.38731390e-01 6 -2.03479626e+00 -1.63920935e-01 -3.92751804e-01 | -2.03479626e+00 -1.63920935e-01 -3.92751804e-01 7 1.81406565e+00 8.63673832e-01 -1.24515855e+00 | 1.81406565e+00 8.63673832e-01 -1.24515855e+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)) = 651.6543046712532 2^p V(r_1,...,r_N) = 651.6543046712533 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 1.61174996e+00 -1.64197972e+01 -3.77513883e+01 | 1.61174996e+00 -1.64197972e+01 -3.77513883e+01 1 1.78127365e+01 -1.06203264e+01 -6.58692168e+00 | 1.78127365e+01 -1.06203264e+01 -6.58692168e+00 2 1.40709579e+00 4.32812948e+01 1.02816151e+01 | 1.40709579e+00 4.32812948e+01 1.02816151e+01 3 -2.08315822e+01 -1.62411712e+01 3.40566948e+01 | -2.08315822e+01 -1.62411712e+01 3.40566948e+01 4 1.61174996e+00 -1.64197972e+01 -3.77513883e+01 | 1.61174996e+00 -1.64197972e+01 -3.77513883e+01 5 1.78127365e+01 -1.06203264e+01 -6.58692168e+00 | 1.78127365e+01 -1.06203264e+01 -6.58692168e+00 6 1.40709579e+00 4.32812948e+01 1.02816151e+01 | 1.40709579e+00 4.32812948e+01 1.02816151e+01 7 -2.08315822e+01 -1.62411712e+01 3.40566948e+01 | -2.08315822e+01 -1.62411712e+01 3.40566948e+01 8 1.61174996e+00 -1.64197972e+01 -3.77513883e+01 | 1.61174996e+00 -1.64197972e+01 -3.77513883e+01 9 1.78127365e+01 -1.06203264e+01 -6.58692168e+00 | 1.78127365e+01 -1.06203264e+01 -6.58692168e+00 10 1.40709579e+00 4.32812948e+01 1.02816151e+01 | 1.40709579e+00 4.32812948e+01 1.02816151e+01 11 -2.08315822e+01 -1.62411712e+01 3.40566948e+01 | -2.08315822e+01 -1.62411712e+01 3.40566948e+01 12 1.61174996e+00 -1.64197972e+01 -3.77513883e+01 | 1.61174996e+00 -1.64197972e+01 -3.77513883e+01 13 1.78127365e+01 -1.06203264e+01 -6.58692168e+00 | 1.78127365e+01 -1.06203264e+01 -6.58692168e+00 14 1.40709579e+00 4.32812948e+01 1.02816151e+01 | 1.40709579e+00 4.32812948e+01 1.02816151e+01 15 -2.08315822e+01 -1.62411712e+01 3.40566948e+01 | -2.08315822e+01 -1.62411712e+01 3.40566948e+01 16 1.61174996e+00 -1.64197972e+01 -3.77513883e+01 | 1.61174996e+00 -1.64197972e+01 -3.77513883e+01 17 1.78127365e+01 -1.06203264e+01 -6.58692168e+00 | 1.78127365e+01 -1.06203264e+01 -6.58692168e+00 18 1.40709579e+00 4.32812948e+01 1.02816151e+01 | 1.40709579e+00 4.32812948e+01 1.02816151e+01 19 -2.08315822e+01 -1.62411712e+01 3.40566948e+01 | -2.08315822e+01 -1.62411712e+01 3.40566948e+01 20 1.61174996e+00 -1.64197972e+01 -3.77513883e+01 | 1.61174996e+00 -1.64197972e+01 -3.77513883e+01 21 1.78127365e+01 -1.06203264e+01 -6.58692168e+00 | 1.78127365e+01 -1.06203264e+01 -6.58692168e+00 22 1.40709579e+00 4.32812948e+01 1.02816151e+01 | 1.40709579e+00 4.32812948e+01 1.02816151e+01 23 -2.08315822e+01 -1.62411712e+01 3.40566948e+01 | -2.08315822e+01 -1.62411712e+01 3.40566948e+01 24 1.61174996e+00 -1.64197972e+01 -3.77513883e+01 | 1.61174996e+00 -1.64197972e+01 -3.77513883e+01 25 1.78127365e+01 -1.06203264e+01 -6.58692168e+00 | 1.78127365e+01 -1.06203264e+01 -6.58692168e+00 26 1.40709579e+00 4.32812948e+01 1.02816151e+01 | 1.40709579e+00 4.32812948e+01 1.02816151e+01 27 -2.08315822e+01 -1.62411712e+01 3.40566948e+01 | -2.08315822e+01 -1.62411712e+01 3.40566948e+01 28 1.61174996e+00 -1.64197972e+01 -3.77513883e+01 | 1.61174996e+00 -1.64197972e+01 -3.77513883e+01 29 1.78127365e+01 -1.06203264e+01 -6.58692168e+00 | 1.78127365e+01 -1.06203264e+01 -6.58692168e+00 30 1.40709579e+00 4.32812948e+01 1.02816151e+01 | 1.40709579e+00 4.32812948e+01 1.02816151e+01 31 -2.08315822e+01 -1.62411712e+01 3.40566948e+01 | -2.08315822e+01 -1.62411712e+01 3.40566948e+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)) = 307.33270189781365 2^p V(r_1,...,r_N) = 307.33270189781393 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 1.73664997e+00 5.91273091e+01 -4.16282772e+01 | 1.73664997e+00 5.91273091e+01 -4.16282772e+01 1 -5.77049877e+00 -4.10274662e+01 -5.89834510e+01 | -5.77049877e+00 -4.10274662e+01 -5.89834510e+01 2 -1.55325994e+01 5.24555518e+01 6.24208328e+01 | -1.55325994e+01 5.24555518e+01 6.24208328e+01 3 1.95664482e+01 -7.05553947e+01 3.81908954e+01 | 1.95664482e+01 -7.05553947e+01 3.81908954e+01 4 1.73664997e+00 5.91273091e+01 -4.16282772e+01 | 1.73664997e+00 5.91273091e+01 -4.16282772e+01 5 -5.77049877e+00 -4.10274662e+01 -5.89834510e+01 | -5.77049877e+00 -4.10274662e+01 -5.89834510e+01 6 -1.55325994e+01 5.24555518e+01 6.24208328e+01 | -1.55325994e+01 5.24555518e+01 6.24208328e+01 7 1.95664482e+01 -7.05553947e+01 3.81908954e+01 | 1.95664482e+01 -7.05553947e+01 3.81908954e+01 8 1.73664997e+00 5.91273091e+01 -4.16282772e+01 | 1.73664997e+00 5.91273091e+01 -4.16282772e+01 9 -5.77049877e+00 -4.10274662e+01 -5.89834510e+01 | -5.77049877e+00 -4.10274662e+01 -5.89834510e+01 10 -1.55325994e+01 5.24555518e+01 6.24208328e+01 | -1.55325994e+01 5.24555518e+01 6.24208328e+01 11 1.95664482e+01 -7.05553947e+01 3.81908954e+01 | 1.95664482e+01 -7.05553947e+01 3.81908954e+01 12 1.73664997e+00 5.91273091e+01 -4.16282772e+01 | 1.73664997e+00 5.91273091e+01 -4.16282772e+01 13 -5.77049877e+00 -4.10274662e+01 -5.89834510e+01 | -5.77049877e+00 -4.10274662e+01 -5.89834510e+01 14 -1.55325994e+01 5.24555518e+01 6.24208328e+01 | -1.55325994e+01 5.24555518e+01 6.24208328e+01 15 1.95664482e+01 -7.05553947e+01 3.81908954e+01 | 1.95664482e+01 -7.05553947e+01 3.81908954e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 255.88744683467942 2^p V(r_1,...,r_N) = 255.8874468346796 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 1.34364896e+01 -5.87727447e+01 3.04588460e+01 | 1.34364896e+01 -5.87727447e+01 3.04588460e+01 1 7.08884744e+00 4.27365786e+01 3.71820517e+01 | 7.08884744e+00 4.27365786e+01 3.71820517e+01 2 -1.00705821e+01 -4.12309656e+01 -4.45699988e+01 | -1.00705821e+01 -4.12309656e+01 -4.45699988e+01 3 -1.04547549e+01 5.72671316e+01 -2.30708990e+01 | -1.04547549e+01 5.72671316e+01 -2.30708990e+01 4 1.34364896e+01 -5.87727447e+01 3.04588460e+01 | 1.34364896e+01 -5.87727447e+01 3.04588460e+01 5 7.08884744e+00 4.27365786e+01 3.71820517e+01 | 7.08884744e+00 4.27365786e+01 3.71820517e+01 6 -1.00705821e+01 -4.12309656e+01 -4.45699988e+01 | -1.00705821e+01 -4.12309656e+01 -4.45699988e+01 7 -1.04547549e+01 5.72671316e+01 -2.30708990e+01 | -1.04547549e+01 5.72671316e+01 -2.30708990e+01 8 1.34364896e+01 -5.87727447e+01 3.04588460e+01 | 1.34364896e+01 -5.87727447e+01 3.04588460e+01 9 7.08884744e+00 4.27365786e+01 3.71820517e+01 | 7.08884744e+00 4.27365786e+01 3.71820517e+01 10 -1.00705821e+01 -4.12309656e+01 -4.45699988e+01 | -1.00705821e+01 -4.12309656e+01 -4.45699988e+01 11 -1.04547549e+01 5.72671316e+01 -2.30708990e+01 | -1.04547549e+01 5.72671316e+01 -2.30708990e+01 12 1.34364896e+01 -5.87727447e+01 3.04588460e+01 | 1.34364896e+01 -5.87727447e+01 3.04588460e+01 13 7.08884744e+00 4.27365786e+01 3.71820517e+01 | 7.08884744e+00 4.27365786e+01 3.71820517e+01 14 -1.00705821e+01 -4.12309656e+01 -4.45699988e+01 | -1.00705821e+01 -4.12309656e+01 -4.45699988e+01 15 -1.04547549e+01 5.72671316e+01 -2.30708990e+01 | -1.04547549e+01 5.72671316e+01 -2.30708990e+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)) = 91.54672600243491 2^p V(r_1,...,r_N) = 91.54672600243492 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 1.17144917e+01 -4.58699291e+01 -3.81945512e+01 | 1.17144917e+01 -4.58699291e+01 -3.81945512e+01 1 -9.54945272e-01 3.52032225e+01 -4.02811691e+01 | -9.54945272e-01 3.52032225e+01 -4.02811691e+01 2 -8.94697178e-01 -3.43139577e+01 3.97189764e+01 | -8.94697178e-01 -3.43139577e+01 3.97189764e+01 3 -9.86484927e+00 4.49806643e+01 3.87567439e+01 | -9.86484927e+00 4.49806643e+01 3.87567439e+01 4 1.17144917e+01 -4.58699291e+01 -3.81945512e+01 | 1.17144917e+01 -4.58699291e+01 -3.81945512e+01 5 -9.54945272e-01 3.52032225e+01 -4.02811691e+01 | -9.54945272e-01 3.52032225e+01 -4.02811691e+01 6 -8.94697178e-01 -3.43139577e+01 3.97189764e+01 | -8.94697178e-01 -3.43139577e+01 3.97189764e+01 7 -9.86484927e+00 4.49806643e+01 3.87567439e+01 | -9.86484927e+00 4.49806643e+01 3.87567439e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 208.9019400401135 2^p V(r_1,...,r_N) = 208.9019400401134 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 -4.56399080e+01 -2.72518005e+01 -4.67802237e+01 | -4.56399080e+01 -2.72518005e+01 -4.67802237e+01 1 5.42753892e+01 2.28355580e+01 -3.37566586e+01 | 5.42753892e+01 2.28355580e+01 -3.37566586e+01 2 4.19777574e+01 -3.86744817e+01 4.52731418e+01 | 4.19777574e+01 -3.86744817e+01 4.52731418e+01 3 -5.06132386e+01 4.30907242e+01 3.52637405e+01 | -5.06132386e+01 4.30907242e+01 3.52637405e+01 4 -4.56399080e+01 -2.72518005e+01 -4.67802237e+01 | -4.56399080e+01 -2.72518005e+01 -4.67802237e+01 5 5.42753892e+01 2.28355580e+01 -3.37566586e+01 | 5.42753892e+01 2.28355580e+01 -3.37566586e+01 6 4.19777574e+01 -3.86744817e+01 4.52731418e+01 | 4.19777574e+01 -3.86744817e+01 4.52731418e+01 7 -5.06132386e+01 4.30907242e+01 3.52637405e+01 | -5.06132386e+01 4.30907242e+01 3.52637405e+01 8 -4.56399080e+01 -2.72518005e+01 -4.67802237e+01 | -4.56399080e+01 -2.72518005e+01 -4.67802237e+01 9 5.42753892e+01 2.28355580e+01 -3.37566586e+01 | 5.42753892e+01 2.28355580e+01 -3.37566586e+01 10 4.19777574e+01 -3.86744817e+01 4.52731418e+01 | 4.19777574e+01 -3.86744817e+01 4.52731418e+01 11 -5.06132386e+01 4.30907242e+01 3.52637405e+01 | -5.06132386e+01 4.30907242e+01 3.52637405e+01 12 -4.56399080e+01 -2.72518005e+01 -4.67802237e+01 | -4.56399080e+01 -2.72518005e+01 -4.67802237e+01 13 5.42753892e+01 2.28355580e+01 -3.37566586e+01 | 5.42753892e+01 2.28355580e+01 -3.37566586e+01 14 4.19777574e+01 -3.86744817e+01 4.52731418e+01 | 4.19777574e+01 -3.86744817e+01 4.52731418e+01 15 -5.06132386e+01 4.30907242e+01 3.52637405e+01 | -5.06132386e+01 4.30907242e+01 3.52637405e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 60.057160203049044 2^p V(r_1,...,r_N) = 60.05716020304905 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 -3.72167872e+01 -2.87140585e+00 -4.01512188e+01 | -3.72167872e+01 -2.87140585e+00 -4.01512188e+01 1 3.27383339e+01 -1.89367574e+01 -3.00568323e+01 | 3.27383339e+01 -1.89367574e+01 -3.00568323e+01 2 2.35965178e+01 8.52802684e+00 3.60718477e+01 | 2.35965178e+01 8.52802684e+00 3.60718477e+01 3 -1.91180645e+01 1.32801364e+01 3.41362034e+01 | -1.91180645e+01 1.32801364e+01 3.41362034e+01 4 -3.72167872e+01 -2.87140585e+00 -4.01512188e+01 | -3.72167872e+01 -2.87140585e+00 -4.01512188e+01 5 3.27383339e+01 -1.89367574e+01 -3.00568323e+01 | 3.27383339e+01 -1.89367574e+01 -3.00568323e+01 6 2.35965178e+01 8.52802684e+00 3.60718477e+01 | 2.35965178e+01 8.52802684e+00 3.60718477e+01 7 -1.91180645e+01 1.32801364e+01 3.41362034e+01 | -1.91180645e+01 1.32801364e+01 3.41362034e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 94.08068518444236 2^p V(r_1,...,r_N) = 94.08068518444229 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 -5.11146838e+01 -4.00370613e+01 -1.32140681e+01 | -5.11146838e+01 -4.00370613e+01 -1.32140681e+01 1 2.37103530e+01 5.19736373e+01 -7.31601603e-01 | 2.37103530e+01 5.19736373e+01 -7.31601603e-01 2 7.65097216e+01 -4.91002726e+01 -5.94584357e+00 | 7.65097216e+01 -4.91002726e+01 -5.94584357e+00 3 -4.91053908e+01 3.71636966e+01 1.98915133e+01 | -4.91053908e+01 3.71636966e+01 1.98915133e+01 4 -5.11146838e+01 -4.00370613e+01 -1.32140681e+01 | -5.11146838e+01 -4.00370613e+01 -1.32140681e+01 5 2.37103530e+01 5.19736373e+01 -7.31601603e-01 | 2.37103530e+01 5.19736373e+01 -7.31601603e-01 6 7.65097216e+01 -4.91002726e+01 -5.94584357e+00 | 7.65097216e+01 -4.91002726e+01 -5.94584357e+00 7 -4.91053908e+01 3.71636966e+01 1.98915133e+01 | -4.91053908e+01 3.71636966e+01 1.98915133e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TTT (Configuration in file "config-CSi-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)) = 24.110348742167748 2^p V(r_1,...,r_N) = 24.110348742167453 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 1.70575259e+01 9.95912623e+00 1.47734713e+01 | 1.70575259e+01 9.95912623e+00 1.47734713e+01 1 -1.08408439e+01 -9.49222706e+00 -4.51916565e+00 | -1.08408439e+01 -9.49222706e+00 -4.51916565e+00 2 -6.12859992e+00 2.94581618e+00 -6.75411349e+00 | -6.12859992e+00 2.94581618e+00 -6.75411349e+00 3 -8.80820571e-02 -3.41271535e+00 -3.50019216e+00 | -8.80820571e-02 -3.41271535e+00 -3.50019216e+00 4 1.70575259e+01 9.95912623e+00 1.47734713e+01 | 1.70575259e+01 9.95912623e+00 1.47734713e+01 5 -1.08408439e+01 -9.49222706e+00 -4.51916565e+00 | -1.08408439e+01 -9.49222706e+00 -4.51916565e+00 6 -6.12859992e+00 2.94581618e+00 -6.75411349e+00 | -6.12859992e+00 2.94581618e+00 -6.75411349e+00 7 -8.80820571e-02 -3.41271535e+00 -3.50019216e+00 | -8.80820571e-02 -3.41271535e+00 -3.50019216e+00 8 1.70575259e+01 9.95912623e+00 1.47734713e+01 | 1.70575259e+01 9.95912623e+00 1.47734713e+01 9 -1.08408439e+01 -9.49222706e+00 -4.51916565e+00 | -1.08408439e+01 -9.49222706e+00 -4.51916565e+00 10 -6.12859992e+00 2.94581618e+00 -6.75411349e+00 | -6.12859992e+00 2.94581618e+00 -6.75411349e+00 11 -8.80820571e-02 -3.41271535e+00 -3.50019216e+00 | -8.80820571e-02 -3.41271535e+00 -3.50019216e+00 12 1.70575259e+01 9.95912623e+00 1.47734713e+01 | 1.70575259e+01 9.95912623e+00 1.47734713e+01 13 -1.08408439e+01 -9.49222706e+00 -4.51916565e+00 | -1.08408439e+01 -9.49222706e+00 -4.51916565e+00 14 -6.12859992e+00 2.94581618e+00 -6.75411349e+00 | -6.12859992e+00 2.94581618e+00 -6.75411349e+00 15 -8.80820571e-02 -3.41271535e+00 -3.50019216e+00 | -8.80820571e-02 -3.41271535e+00 -3.50019216e+00 16 1.70575259e+01 9.95912623e+00 1.47734713e+01 | 1.70575259e+01 9.95912623e+00 1.47734713e+01 17 -1.08408439e+01 -9.49222706e+00 -4.51916565e+00 | -1.08408439e+01 -9.49222706e+00 -4.51916565e+00 18 -6.12859992e+00 2.94581618e+00 -6.75411349e+00 | -6.12859992e+00 2.94581618e+00 -6.75411349e+00 19 -8.80820571e-02 -3.41271535e+00 -3.50019216e+00 | -8.80820571e-02 -3.41271535e+00 -3.50019216e+00 20 1.70575259e+01 9.95912623e+00 1.47734713e+01 | 1.70575259e+01 9.95912623e+00 1.47734713e+01 21 -1.08408439e+01 -9.49222706e+00 -4.51916565e+00 | -1.08408439e+01 -9.49222706e+00 -4.51916565e+00 22 -6.12859992e+00 2.94581618e+00 -6.75411349e+00 | -6.12859992e+00 2.94581618e+00 -6.75411349e+00 23 -8.80820571e-02 -3.41271535e+00 -3.50019216e+00 | -8.80820571e-02 -3.41271535e+00 -3.50019216e+00 24 1.70575259e+01 9.95912623e+00 1.47734713e+01 | 1.70575259e+01 9.95912623e+00 1.47734713e+01 25 -1.08408439e+01 -9.49222706e+00 -4.51916565e+00 | -1.08408439e+01 -9.49222706e+00 -4.51916565e+00 26 -6.12859992e+00 2.94581618e+00 -6.75411349e+00 | -6.12859992e+00 2.94581618e+00 -6.75411349e+00 27 -8.80820571e-02 -3.41271535e+00 -3.50019216e+00 | -8.80820571e-02 -3.41271535e+00 -3.50019216e+00 28 1.70575259e+01 9.95912623e+00 1.47734713e+01 | 1.70575259e+01 9.95912623e+00 1.47734713e+01 29 -1.08408439e+01 -9.49222706e+00 -4.51916565e+00 | -1.08408439e+01 -9.49222706e+00 -4.51916565e+00 30 -6.12859992e+00 2.94581618e+00 -6.75411349e+00 | -6.12859992e+00 2.94581618e+00 -6.75411349e+00 31 -8.80820571e-02 -3.41271535e+00 -3.50019216e+00 | -8.80820571e-02 -3.41271535e+00 -3.50019216e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TTF (Configuration in file "config-CSi-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)) = -38.5578717235772 2^p V(r_1,...,r_N) = -38.557871723577186 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 -4.24715293e+00 5.28218776e+00 -1.50870484e+01 | -4.24715293e+00 5.28218776e+00 -1.50870484e+01 1 -1.47782431e+00 2.03795692e+00 -1.24846008e+01 | -1.47782431e+00 2.03795692e+00 -1.24846008e+01 2 8.87892479e+00 1.91047233e+00 2.01063714e+01 | 8.87892479e+00 1.91047233e+00 2.01063714e+01 3 -3.15394755e+00 -9.23061701e+00 7.46527778e+00 | -3.15394755e+00 -9.23061701e+00 7.46527778e+00 4 -4.24715293e+00 5.28218776e+00 -1.50870484e+01 | -4.24715293e+00 5.28218776e+00 -1.50870484e+01 5 -1.47782431e+00 2.03795692e+00 -1.24846008e+01 | -1.47782431e+00 2.03795692e+00 -1.24846008e+01 6 8.87892479e+00 1.91047233e+00 2.01063714e+01 | 8.87892479e+00 1.91047233e+00 2.01063714e+01 7 -3.15394755e+00 -9.23061701e+00 7.46527778e+00 | -3.15394755e+00 -9.23061701e+00 7.46527778e+00 8 -4.24715293e+00 5.28218776e+00 -1.50870484e+01 | -4.24715293e+00 5.28218776e+00 -1.50870484e+01 9 -1.47782431e+00 2.03795692e+00 -1.24846008e+01 | -1.47782431e+00 2.03795692e+00 -1.24846008e+01 10 8.87892479e+00 1.91047233e+00 2.01063714e+01 | 8.87892479e+00 1.91047233e+00 2.01063714e+01 11 -3.15394755e+00 -9.23061701e+00 7.46527778e+00 | -3.15394755e+00 -9.23061701e+00 7.46527778e+00 12 -4.24715293e+00 5.28218776e+00 -1.50870484e+01 | -4.24715293e+00 5.28218776e+00 -1.50870484e+01 13 -1.47782431e+00 2.03795692e+00 -1.24846008e+01 | -1.47782431e+00 2.03795692e+00 -1.24846008e+01 14 8.87892479e+00 1.91047233e+00 2.01063714e+01 | 8.87892479e+00 1.91047233e+00 2.01063714e+01 15 -3.15394755e+00 -9.23061701e+00 7.46527778e+00 | -3.15394755e+00 -9.23061701e+00 7.46527778e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TFT (Configuration in file "config-CSi-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)) = -7.91553582853807 2^p V(r_1,...,r_N) = -7.915535828537999 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 -4.39308278e+00 -1.14090281e+01 -9.31791763e+00 | -4.39308278e+00 -1.14090281e+01 -9.31791763e+00 1 -1.26969687e+00 1.30268157e+01 -4.82232706e+00 | -1.26969687e+00 1.30268157e+01 -4.82232706e+00 2 -1.14642573e+00 -8.86120901e+00 1.26577110e+01 | -1.14642573e+00 -8.86120901e+00 1.26577110e+01 3 6.80920538e+00 7.24342141e+00 1.48253374e+00 | 6.80920538e+00 7.24342141e+00 1.48253374e+00 4 -4.39308278e+00 -1.14090281e+01 -9.31791763e+00 | -4.39308278e+00 -1.14090281e+01 -9.31791763e+00 5 -1.26969687e+00 1.30268157e+01 -4.82232706e+00 | -1.26969687e+00 1.30268157e+01 -4.82232706e+00 6 -1.14642573e+00 -8.86120901e+00 1.26577110e+01 | -1.14642573e+00 -8.86120901e+00 1.26577110e+01 7 6.80920538e+00 7.24342141e+00 1.48253374e+00 | 6.80920538e+00 7.24342141e+00 1.48253374e+00 8 -4.39308278e+00 -1.14090281e+01 -9.31791763e+00 | -4.39308278e+00 -1.14090281e+01 -9.31791763e+00 9 -1.26969687e+00 1.30268157e+01 -4.82232706e+00 | -1.26969687e+00 1.30268157e+01 -4.82232706e+00 10 -1.14642573e+00 -8.86120901e+00 1.26577110e+01 | -1.14642573e+00 -8.86120901e+00 1.26577110e+01 11 6.80920538e+00 7.24342141e+00 1.48253374e+00 | 6.80920538e+00 7.24342141e+00 1.48253374e+00 12 -4.39308278e+00 -1.14090281e+01 -9.31791763e+00 | -4.39308278e+00 -1.14090281e+01 -9.31791763e+00 13 -1.26969687e+00 1.30268157e+01 -4.82232706e+00 | -1.26969687e+00 1.30268157e+01 -4.82232706e+00 14 -1.14642573e+00 -8.86120901e+00 1.26577110e+01 | -1.14642573e+00 -8.86120901e+00 1.26577110e+01 15 6.80920538e+00 7.24342141e+00 1.48253374e+00 | 6.80920538e+00 7.24342141e+00 1.48253374e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TFF (Configuration in file "config-CSi-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)) = -13.546989017249874 2^p V(r_1,...,r_N) = -13.546989017249842 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 1.75482526e+01 -9.34341208e-01 -2.14022216e+01 | 1.75482526e+01 -9.34341208e-01 -2.14022216e+01 1 -9.06386689e+00 3.39484094e+00 -3.50917845e+00 | -9.06386689e+00 3.39484094e+00 -3.50917845e+00 2 -1.36354422e+01 -1.15058054e+00 2.11855537e+01 | -1.36354422e+01 -1.15058054e+00 2.11855537e+01 3 5.15105652e+00 -1.30991920e+00 3.72584631e+00 | 5.15105652e+00 -1.30991920e+00 3.72584631e+00 4 1.75482526e+01 -9.34341208e-01 -2.14022216e+01 | 1.75482526e+01 -9.34341208e-01 -2.14022216e+01 5 -9.06386689e+00 3.39484094e+00 -3.50917845e+00 | -9.06386689e+00 3.39484094e+00 -3.50917845e+00 6 -1.36354422e+01 -1.15058054e+00 2.11855537e+01 | -1.36354422e+01 -1.15058054e+00 2.11855537e+01 7 5.15105652e+00 -1.30991920e+00 3.72584631e+00 | 5.15105652e+00 -1.30991920e+00 3.72584631e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = FTT (Configuration in file "config-CSi-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)) = -2.774485561948622 2^p V(r_1,...,r_N) = -2.774485561948543 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 -1.68649375e+01 4.38510732e+00 7.87833253e+00 | -1.68649375e+01 4.38510732e+00 7.87833253e+00 1 3.02764412e+01 -1.31039038e+01 2.00996706e+01 | 3.02764412e+01 -1.31039038e+01 2.00996706e+01 2 3.22099566e+00 1.41708571e+01 -1.06911979e+01 | 3.22099566e+00 1.41708571e+01 -1.06911979e+01 3 -1.66324994e+01 -5.45206068e+00 -1.72868053e+01 | -1.66324994e+01 -5.45206068e+00 -1.72868053e+01 4 -1.68649375e+01 4.38510732e+00 7.87833253e+00 | -1.68649375e+01 4.38510732e+00 7.87833253e+00 5 3.02764412e+01 -1.31039038e+01 2.00996706e+01 | 3.02764412e+01 -1.31039038e+01 2.00996706e+01 6 3.22099566e+00 1.41708571e+01 -1.06911979e+01 | 3.22099566e+00 1.41708571e+01 -1.06911979e+01 7 -1.66324994e+01 -5.45206068e+00 -1.72868053e+01 | -1.66324994e+01 -5.45206068e+00 -1.72868053e+01 8 -1.68649375e+01 4.38510732e+00 7.87833253e+00 | -1.68649375e+01 4.38510732e+00 7.87833253e+00 9 3.02764412e+01 -1.31039038e+01 2.00996706e+01 | 3.02764412e+01 -1.31039038e+01 2.00996706e+01 10 3.22099566e+00 1.41708571e+01 -1.06911979e+01 | 3.22099566e+00 1.41708571e+01 -1.06911979e+01 11 -1.66324994e+01 -5.45206068e+00 -1.72868053e+01 | -1.66324994e+01 -5.45206068e+00 -1.72868053e+01 12 -1.68649375e+01 4.38510732e+00 7.87833253e+00 | -1.68649375e+01 4.38510732e+00 7.87833253e+00 13 3.02764412e+01 -1.31039038e+01 2.00996706e+01 | 3.02764412e+01 -1.31039038e+01 2.00996706e+01 14 3.22099566e+00 1.41708571e+01 -1.06911979e+01 | 3.22099566e+00 1.41708571e+01 -1.06911979e+01 15 -1.66324994e+01 -5.45206068e+00 -1.72868053e+01 | -1.66324994e+01 -5.45206068e+00 -1.72868053e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = FTF (Configuration in file "config-CSi-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.270941332923377 2^p V(r_1,...,r_N) = -4.270941332923375 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 -1.00898943e+01 -1.13286785e+01 -1.86245571e+01 | -1.00898943e+01 -1.13286785e+01 -1.86245571e+01 1 1.53078360e+01 6.63157826e+00 -7.10194920e+00 | 1.53078360e+01 6.63157826e+00 -7.10194920e+00 2 7.65669015e+00 6.69550825e+00 3.12367245e+00 | 7.65669015e+00 6.69550825e+00 3.12367245e+00 3 -1.28746318e+01 -1.99840799e+00 2.26028339e+01 | -1.28746318e+01 -1.99840799e+00 2.26028339e+01 4 -1.00898943e+01 -1.13286785e+01 -1.86245571e+01 | -1.00898943e+01 -1.13286785e+01 -1.86245571e+01 5 1.53078360e+01 6.63157826e+00 -7.10194920e+00 | 1.53078360e+01 6.63157826e+00 -7.10194920e+00 6 7.65669015e+00 6.69550825e+00 3.12367245e+00 | 7.65669015e+00 6.69550825e+00 3.12367245e+00 7 -1.28746318e+01 -1.99840799e+00 2.26028339e+01 | -1.28746318e+01 -1.99840799e+00 2.26028339e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = FFT (Configuration in file "config-CSi-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)) = -5.496783281106669 2^p V(r_1,...,r_N) = -5.496783281106677 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 -5.54010501e+00 -6.46041359e+00 -6.07403669e+00 | -5.54010501e+00 -6.46041359e+00 -6.07403669e+00 1 7.85285305e+00 5.85705430e+00 -9.39165304e+00 | 7.85285305e+00 5.85705430e+00 -9.39165304e+00 2 2.45925341e+01 -2.50829723e+01 7.23751962e+00 | 2.45925341e+01 -2.50829723e+01 7.23751962e+00 3 -2.69052822e+01 2.56863315e+01 8.22817010e+00 | -2.69052822e+01 2.56863315e+01 8.22817010e+00 4 -5.54010501e+00 -6.46041359e+00 -6.07403669e+00 | -5.54010501e+00 -6.46041359e+00 -6.07403669e+00 5 7.85285305e+00 5.85705430e+00 -9.39165304e+00 | 7.85285305e+00 5.85705430e+00 -9.39165304e+00 6 2.45925341e+01 -2.50829723e+01 7.23751962e+00 | 2.45925341e+01 -2.50829723e+01 7.23751962e+00 7 -2.69052822e+01 2.56863315e+01 8.22817010e+00 | -2.69052822e+01 2.56863315e+01 8.22817010e+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.