!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ADP_StarikovKolotovaKuksin_2017_UMo__SM_682749584055_000 Supported species : Mo U random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TTT (Configuration in file "config-Mo-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)) = -81.45243087777543 2^p V(r_1,...,r_N) = -81.45243087777341 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 1.42705015e+00 1.04036726e+00 1.98722708e+00 | 1.42705015e+00 1.04036726e+00 1.98722708e+00 1 1.27667858e+00 -6.53428456e-01 -2.03945197e+00 | 1.27667858e+00 -6.53428456e-01 -2.03945197e+00 2 -2.20491128e+00 -2.01901988e+00 1.93242302e+00 | -2.20491128e+00 -2.01901988e+00 1.93242302e+00 3 -4.98817443e-01 1.63208108e+00 -1.88019813e+00 | -4.98817443e-01 1.63208108e+00 -1.88019813e+00 4 1.42705015e+00 1.04036726e+00 1.98722708e+00 | 1.42705015e+00 1.04036726e+00 1.98722708e+00 5 1.27667858e+00 -6.53428456e-01 -2.03945197e+00 | 1.27667858e+00 -6.53428456e-01 -2.03945197e+00 6 -2.20491128e+00 -2.01901988e+00 1.93242302e+00 | -2.20491128e+00 -2.01901988e+00 1.93242302e+00 7 -4.98817443e-01 1.63208108e+00 -1.88019813e+00 | -4.98817443e-01 1.63208108e+00 -1.88019813e+00 8 1.42705015e+00 1.04036726e+00 1.98722708e+00 | 1.42705015e+00 1.04036726e+00 1.98722708e+00 9 1.27667858e+00 -6.53428456e-01 -2.03945197e+00 | 1.27667858e+00 -6.53428456e-01 -2.03945197e+00 10 -2.20491128e+00 -2.01901988e+00 1.93242302e+00 | -2.20491128e+00 -2.01901988e+00 1.93242302e+00 11 -4.98817443e-01 1.63208108e+00 -1.88019813e+00 | -4.98817443e-01 1.63208108e+00 -1.88019813e+00 12 1.42705015e+00 1.04036726e+00 1.98722708e+00 | 1.42705015e+00 1.04036726e+00 1.98722708e+00 13 1.27667858e+00 -6.53428456e-01 -2.03945197e+00 | 1.27667858e+00 -6.53428456e-01 -2.03945197e+00 14 -2.20491128e+00 -2.01901988e+00 1.93242302e+00 | -2.20491128e+00 -2.01901988e+00 1.93242302e+00 15 -4.98817443e-01 1.63208108e+00 -1.88019813e+00 | -4.98817443e-01 1.63208108e+00 -1.88019813e+00 16 1.42705015e+00 1.04036726e+00 1.98722708e+00 | 1.42705015e+00 1.04036726e+00 1.98722708e+00 17 1.27667858e+00 -6.53428456e-01 -2.03945197e+00 | 1.27667858e+00 -6.53428456e-01 -2.03945197e+00 18 -2.20491128e+00 -2.01901988e+00 1.93242302e+00 | -2.20491128e+00 -2.01901988e+00 1.93242302e+00 19 -4.98817443e-01 1.63208108e+00 -1.88019813e+00 | -4.98817443e-01 1.63208108e+00 -1.88019813e+00 20 1.42705015e+00 1.04036726e+00 1.98722708e+00 | 1.42705015e+00 1.04036726e+00 1.98722708e+00 21 1.27667858e+00 -6.53428456e-01 -2.03945197e+00 | 1.27667858e+00 -6.53428456e-01 -2.03945197e+00 22 -2.20491128e+00 -2.01901988e+00 1.93242302e+00 | -2.20491128e+00 -2.01901988e+00 1.93242302e+00 23 -4.98817443e-01 1.63208108e+00 -1.88019813e+00 | -4.98817443e-01 1.63208108e+00 -1.88019813e+00 24 1.42705015e+00 1.04036726e+00 1.98722708e+00 | 1.42705015e+00 1.04036726e+00 1.98722708e+00 25 1.27667858e+00 -6.53428456e-01 -2.03945197e+00 | 1.27667858e+00 -6.53428456e-01 -2.03945197e+00 26 -2.20491128e+00 -2.01901988e+00 1.93242302e+00 | -2.20491128e+00 -2.01901988e+00 1.93242302e+00 27 -4.98817443e-01 1.63208108e+00 -1.88019813e+00 | -4.98817443e-01 1.63208108e+00 -1.88019813e+00 28 1.42705015e+00 1.04036726e+00 1.98722708e+00 | 1.42705015e+00 1.04036726e+00 1.98722708e+00 29 1.27667858e+00 -6.53428456e-01 -2.03945197e+00 | 1.27667858e+00 -6.53428456e-01 -2.03945197e+00 30 -2.20491128e+00 -2.01901988e+00 1.93242302e+00 | -2.20491128e+00 -2.01901988e+00 1.93242302e+00 31 -4.98817443e-01 1.63208108e+00 -1.88019813e+00 | -4.98817443e-01 1.63208108e+00 -1.88019813e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TTF (Configuration in file "config-Mo-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -19.17142800457366 2^p V(r_1,...,r_N) = -19.171428004573603 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 -2.77657612e-01 -8.36261038e-01 -5.05179937e+00 | -2.77657612e-01 -8.36261038e-01 -5.05179937e+00 1 -1.70607737e+00 -1.64462777e+00 -4.35743136e+00 | -1.70607737e+00 -1.64462777e+00 -4.35743136e+00 2 1.37033661e+00 3.99379858e-01 4.27668175e+00 | 1.37033661e+00 3.99379858e-01 4.27668175e+00 3 6.13398367e-01 2.08150895e+00 5.13254898e+00 | 6.13398367e-01 2.08150895e+00 5.13254898e+00 4 -2.77657612e-01 -8.36261038e-01 -5.05179937e+00 | -2.77657612e-01 -8.36261038e-01 -5.05179937e+00 5 -1.70607737e+00 -1.64462777e+00 -4.35743136e+00 | -1.70607737e+00 -1.64462777e+00 -4.35743136e+00 6 1.37033661e+00 3.99379858e-01 4.27668175e+00 | 1.37033661e+00 3.99379858e-01 4.27668175e+00 7 6.13398367e-01 2.08150895e+00 5.13254898e+00 | 6.13398367e-01 2.08150895e+00 5.13254898e+00 8 -2.77657612e-01 -8.36261038e-01 -5.05179937e+00 | -2.77657612e-01 -8.36261038e-01 -5.05179937e+00 9 -1.70607737e+00 -1.64462777e+00 -4.35743136e+00 | -1.70607737e+00 -1.64462777e+00 -4.35743136e+00 10 1.37033661e+00 3.99379858e-01 4.27668175e+00 | 1.37033661e+00 3.99379858e-01 4.27668175e+00 11 6.13398367e-01 2.08150895e+00 5.13254898e+00 | 6.13398367e-01 2.08150895e+00 5.13254898e+00 12 -2.77657612e-01 -8.36261038e-01 -5.05179937e+00 | -2.77657612e-01 -8.36261038e-01 -5.05179937e+00 13 -1.70607737e+00 -1.64462777e+00 -4.35743136e+00 | -1.70607737e+00 -1.64462777e+00 -4.35743136e+00 14 1.37033661e+00 3.99379858e-01 4.27668175e+00 | 1.37033661e+00 3.99379858e-01 4.27668175e+00 15 6.13398367e-01 2.08150895e+00 5.13254898e+00 | 6.13398367e-01 2.08150895e+00 5.13254898e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TFT (Configuration in file "config-Mo-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -8.990328031831574 2^p V(r_1,...,r_N) = -8.990328031831549 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 1.45491990e+00 -5.09051340e+00 8.41518608e-01 | 1.45491990e+00 -5.09051340e+00 8.41518608e-01 1 -3.88641534e-01 7.38930794e+00 -1.23735623e+00 | -3.88641534e-01 7.38930794e+00 -1.23735623e+00 2 -1.66642208e-01 -6.24658254e+00 3.44374705e-01 | -1.66642208e-01 -6.24658254e+00 3.44374705e-01 3 -8.99636156e-01 3.94778800e+00 5.14629179e-02 | -8.99636156e-01 3.94778800e+00 5.14629179e-02 4 1.45491990e+00 -5.09051340e+00 8.41518608e-01 | 1.45491990e+00 -5.09051340e+00 8.41518608e-01 5 -3.88641534e-01 7.38930794e+00 -1.23735623e+00 | -3.88641534e-01 7.38930794e+00 -1.23735623e+00 6 -1.66642208e-01 -6.24658254e+00 3.44374705e-01 | -1.66642208e-01 -6.24658254e+00 3.44374705e-01 7 -8.99636156e-01 3.94778800e+00 5.14629179e-02 | -8.99636156e-01 3.94778800e+00 5.14629179e-02 8 1.45491990e+00 -5.09051340e+00 8.41518608e-01 | 1.45491990e+00 -5.09051340e+00 8.41518608e-01 9 -3.88641534e-01 7.38930794e+00 -1.23735623e+00 | -3.88641534e-01 7.38930794e+00 -1.23735623e+00 10 -1.66642208e-01 -6.24658254e+00 3.44374705e-01 | -1.66642208e-01 -6.24658254e+00 3.44374705e-01 11 -8.99636156e-01 3.94778800e+00 5.14629179e-02 | -8.99636156e-01 3.94778800e+00 5.14629179e-02 12 1.45491990e+00 -5.09051340e+00 8.41518608e-01 | 1.45491990e+00 -5.09051340e+00 8.41518608e-01 13 -3.88641534e-01 7.38930794e+00 -1.23735623e+00 | -3.88641534e-01 7.38930794e+00 -1.23735623e+00 14 -1.66642208e-01 -6.24658254e+00 3.44374705e-01 | -1.66642208e-01 -6.24658254e+00 3.44374705e-01 15 -8.99636156e-01 3.94778800e+00 5.14629179e-02 | -8.99636156e-01 3.94778800e+00 5.14629179e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TFF (Configuration in file "config-Mo-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)) = -8.778829905226852 2^p V(r_1,...,r_N) = -8.778829905226845 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 -9.12779116e-01 -5.09917636e+00 -4.98256734e+00 | -9.12779116e-01 -5.09917636e+00 -4.98256734e+00 1 9.42794602e-01 5.77538105e+00 -4.45360720e+00 | 9.42794602e-01 5.77538105e+00 -4.45360720e+00 2 -3.49234595e-01 -5.17632556e+00 6.02071186e+00 | -3.49234595e-01 -5.17632556e+00 6.02071186e+00 3 3.19219110e-01 4.50012088e+00 3.41546268e+00 | 3.19219110e-01 4.50012088e+00 3.41546268e+00 4 -9.12779116e-01 -5.09917636e+00 -4.98256734e+00 | -9.12779116e-01 -5.09917636e+00 -4.98256734e+00 5 9.42794602e-01 5.77538105e+00 -4.45360720e+00 | 9.42794602e-01 5.77538105e+00 -4.45360720e+00 6 -3.49234595e-01 -5.17632556e+00 6.02071186e+00 | -3.49234595e-01 -5.17632556e+00 6.02071186e+00 7 3.19219110e-01 4.50012088e+00 3.41546268e+00 | 3.19219110e-01 4.50012088e+00 3.41546268e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = FTT (Configuration in file "config-Mo-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)) = -6.918710248978161 2^p V(r_1,...,r_N) = -6.9187102489780985 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 -3.09728109e+00 2.97792005e-01 -3.38480156e-01 | -3.09728109e+00 2.97792005e-01 -3.38480156e-01 1 3.46133792e+00 2.37463317e+00 -9.87477757e-01 | 3.46133792e+00 2.37463317e+00 -9.87477757e-01 2 6.05281761e+00 -1.24409356e+00 1.33318558e+00 | 6.05281761e+00 -1.24409356e+00 1.33318558e+00 3 -6.41687444e+00 -1.42833161e+00 -7.22766658e-03 | -6.41687444e+00 -1.42833161e+00 -7.22766658e-03 4 -3.09728109e+00 2.97792005e-01 -3.38480156e-01 | -3.09728109e+00 2.97792005e-01 -3.38480156e-01 5 3.46133792e+00 2.37463317e+00 -9.87477757e-01 | 3.46133792e+00 2.37463317e+00 -9.87477757e-01 6 6.05281761e+00 -1.24409356e+00 1.33318558e+00 | 6.05281761e+00 -1.24409356e+00 1.33318558e+00 7 -6.41687444e+00 -1.42833161e+00 -7.22766658e-03 | -6.41687444e+00 -1.42833161e+00 -7.22766658e-03 8 -3.09728109e+00 2.97792005e-01 -3.38480156e-01 | -3.09728109e+00 2.97792005e-01 -3.38480156e-01 9 3.46133792e+00 2.37463317e+00 -9.87477757e-01 | 3.46133792e+00 2.37463317e+00 -9.87477757e-01 10 6.05281761e+00 -1.24409356e+00 1.33318558e+00 | 6.05281761e+00 -1.24409356e+00 1.33318558e+00 11 -6.41687444e+00 -1.42833161e+00 -7.22766658e-03 | -6.41687444e+00 -1.42833161e+00 -7.22766658e-03 12 -3.09728109e+00 2.97792005e-01 -3.38480156e-01 | -3.09728109e+00 2.97792005e-01 -3.38480156e-01 13 3.46133792e+00 2.37463317e+00 -9.87477757e-01 | 3.46133792e+00 2.37463317e+00 -9.87477757e-01 14 6.05281761e+00 -1.24409356e+00 1.33318558e+00 | 6.05281761e+00 -1.24409356e+00 1.33318558e+00 15 -6.41687444e+00 -1.42833161e+00 -7.22766658e-03 | -6.41687444e+00 -1.42833161e+00 -7.22766658e-03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = FTF (Configuration in file "config-Mo-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)) = -2.8824343282899076 2^p V(r_1,...,r_N) = -2.8824343282899063 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 -5.27885205e+00 -5.45485282e-01 -4.13019563e+00 | -5.27885205e+00 -5.45485282e-01 -4.13019563e+00 1 4.58352547e+00 2.51232910e-01 -5.90500632e+00 | 4.58352547e+00 2.51232910e-01 -5.90500632e+00 2 4.43610119e+00 6.80913687e-01 5.12481456e+00 | 4.43610119e+00 6.80913687e-01 5.12481456e+00 3 -3.74077462e+00 -3.86661316e-01 4.91038739e+00 | -3.74077462e+00 -3.86661316e-01 4.91038739e+00 4 -5.27885205e+00 -5.45485282e-01 -4.13019563e+00 | -5.27885205e+00 -5.45485282e-01 -4.13019563e+00 5 4.58352547e+00 2.51232910e-01 -5.90500632e+00 | 4.58352547e+00 2.51232910e-01 -5.90500632e+00 6 4.43610119e+00 6.80913687e-01 5.12481456e+00 | 4.43610119e+00 6.80913687e-01 5.12481456e+00 7 -3.74077462e+00 -3.86661316e-01 4.91038739e+00 | -3.74077462e+00 -3.86661316e-01 4.91038739e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = FFT (Configuration in file "config-Mo-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)) = -8.448124814870193 2^p V(r_1,...,r_N) = -8.448124814870187 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 -6.40207343e+00 -5.80335421e+00 -5.70605975e+00 | -6.40207343e+00 -5.80335421e+00 -5.70605975e+00 1 6.43365599e+00 6.08335217e+00 2.26937495e+00 | 6.43365599e+00 6.08335217e+00 2.26937495e+00 2 4.82591503e+00 -5.60930746e+00 1.46478686e+00 | 4.82591503e+00 -5.60930746e+00 1.46478686e+00 3 -4.85749759e+00 5.32930950e+00 1.97189794e+00 | -4.85749759e+00 5.32930950e+00 1.97189794e+00 4 -6.40207343e+00 -5.80335421e+00 -5.70605975e+00 | -6.40207343e+00 -5.80335421e+00 -5.70605975e+00 5 6.43365599e+00 6.08335217e+00 2.26937495e+00 | 6.43365599e+00 6.08335217e+00 2.26937495e+00 6 4.82591503e+00 -5.60930746e+00 1.46478686e+00 | 4.82591503e+00 -5.60930746e+00 1.46478686e+00 7 -4.85749759e+00 5.32930950e+00 1.97189794e+00 | -4.85749759e+00 5.32930950e+00 1.97189794e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = TTT (Configuration in file "config-U-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)) = 549.3065701727194 2^p V(r_1,...,r_N) = 549.3065701727207 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 -8.36736829e+00 3.31929668e+01 -4.76856527e+01 | -8.36736829e+00 3.31929668e+01 -4.76856527e+01 1 7.29225076e+00 -4.57238261e+01 2.93119874e+01 | 7.29225076e+00 -4.57238261e+01 2.93119874e+01 2 -8.54278720e+00 3.21997580e+01 1.77644450e+01 | -8.54278720e+00 3.21997580e+01 1.77644450e+01 3 9.61790474e+00 -1.96688987e+01 6.09220413e-01 | 9.61790474e+00 -1.96688987e+01 6.09220413e-01 4 -8.36736829e+00 3.31929668e+01 -4.76856527e+01 | -8.36736829e+00 3.31929668e+01 -4.76856527e+01 5 7.29225076e+00 -4.57238261e+01 2.93119874e+01 | 7.29225076e+00 -4.57238261e+01 2.93119874e+01 6 -8.54278720e+00 3.21997580e+01 1.77644450e+01 | -8.54278720e+00 3.21997580e+01 1.77644450e+01 7 9.61790474e+00 -1.96688987e+01 6.09220413e-01 | 9.61790474e+00 -1.96688987e+01 6.09220413e-01 8 -8.36736829e+00 3.31929668e+01 -4.76856527e+01 | -8.36736829e+00 3.31929668e+01 -4.76856527e+01 9 7.29225076e+00 -4.57238261e+01 2.93119874e+01 | 7.29225076e+00 -4.57238261e+01 2.93119874e+01 10 -8.54278720e+00 3.21997580e+01 1.77644450e+01 | -8.54278720e+00 3.21997580e+01 1.77644450e+01 11 9.61790474e+00 -1.96688987e+01 6.09220413e-01 | 9.61790474e+00 -1.96688987e+01 6.09220413e-01 12 -8.36736829e+00 3.31929668e+01 -4.76856527e+01 | -8.36736829e+00 3.31929668e+01 -4.76856527e+01 13 7.29225076e+00 -4.57238261e+01 2.93119874e+01 | 7.29225076e+00 -4.57238261e+01 2.93119874e+01 14 -8.54278720e+00 3.21997580e+01 1.77644450e+01 | -8.54278720e+00 3.21997580e+01 1.77644450e+01 15 9.61790474e+00 -1.96688987e+01 6.09220413e-01 | 9.61790474e+00 -1.96688987e+01 6.09220413e-01 16 -8.36736829e+00 3.31929668e+01 -4.76856527e+01 | -8.36736829e+00 3.31929668e+01 -4.76856527e+01 17 7.29225076e+00 -4.57238261e+01 2.93119874e+01 | 7.29225076e+00 -4.57238261e+01 2.93119874e+01 18 -8.54278720e+00 3.21997580e+01 1.77644450e+01 | -8.54278720e+00 3.21997580e+01 1.77644450e+01 19 9.61790474e+00 -1.96688987e+01 6.09220413e-01 | 9.61790474e+00 -1.96688987e+01 6.09220413e-01 20 -8.36736829e+00 3.31929668e+01 -4.76856527e+01 | -8.36736829e+00 3.31929668e+01 -4.76856527e+01 21 7.29225076e+00 -4.57238261e+01 2.93119874e+01 | 7.29225076e+00 -4.57238261e+01 2.93119874e+01 22 -8.54278720e+00 3.21997580e+01 1.77644450e+01 | -8.54278720e+00 3.21997580e+01 1.77644450e+01 23 9.61790474e+00 -1.96688987e+01 6.09220413e-01 | 9.61790474e+00 -1.96688987e+01 6.09220413e-01 24 -8.36736829e+00 3.31929668e+01 -4.76856527e+01 | -8.36736829e+00 3.31929668e+01 -4.76856527e+01 25 7.29225076e+00 -4.57238261e+01 2.93119874e+01 | 7.29225076e+00 -4.57238261e+01 2.93119874e+01 26 -8.54278720e+00 3.21997580e+01 1.77644450e+01 | -8.54278720e+00 3.21997580e+01 1.77644450e+01 27 9.61790474e+00 -1.96688987e+01 6.09220413e-01 | 9.61790474e+00 -1.96688987e+01 6.09220413e-01 28 -8.36736829e+00 3.31929668e+01 -4.76856527e+01 | -8.36736829e+00 3.31929668e+01 -4.76856527e+01 29 7.29225076e+00 -4.57238261e+01 2.93119874e+01 | 7.29225076e+00 -4.57238261e+01 2.93119874e+01 30 -8.54278720e+00 3.21997580e+01 1.77644450e+01 | -8.54278720e+00 3.21997580e+01 1.77644450e+01 31 9.61790474e+00 -1.96688987e+01 6.09220413e-01 | 9.61790474e+00 -1.96688987e+01 6.09220413e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = TTF (Configuration in file "config-U-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)) = 327.64810798904006 2^p V(r_1,...,r_N) = 327.64810798904 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 -2.38101592e+01 4.09757436e+01 -7.87092180e+01 | -2.38101592e+01 4.09757436e+01 -7.87092180e+01 1 2.57088384e+01 -5.52063650e+01 -8.44182577e+01 | 2.57088384e+01 -5.52063650e+01 -8.44182577e+01 2 4.63461395e+01 2.59647372e+01 8.26910537e+01 | 4.63461395e+01 2.59647372e+01 8.26910537e+01 3 -4.82448188e+01 -1.17341159e+01 8.04364221e+01 | -4.82448188e+01 -1.17341159e+01 8.04364221e+01 4 -2.38101592e+01 4.09757436e+01 -7.87092180e+01 | -2.38101592e+01 4.09757436e+01 -7.87092180e+01 5 2.57088384e+01 -5.52063650e+01 -8.44182577e+01 | 2.57088384e+01 -5.52063650e+01 -8.44182577e+01 6 4.63461395e+01 2.59647372e+01 8.26910537e+01 | 4.63461395e+01 2.59647372e+01 8.26910537e+01 7 -4.82448188e+01 -1.17341159e+01 8.04364221e+01 | -4.82448188e+01 -1.17341159e+01 8.04364221e+01 8 -2.38101592e+01 4.09757436e+01 -7.87092180e+01 | -2.38101592e+01 4.09757436e+01 -7.87092180e+01 9 2.57088384e+01 -5.52063650e+01 -8.44182577e+01 | 2.57088384e+01 -5.52063650e+01 -8.44182577e+01 10 4.63461395e+01 2.59647372e+01 8.26910537e+01 | 4.63461395e+01 2.59647372e+01 8.26910537e+01 11 -4.82448188e+01 -1.17341159e+01 8.04364221e+01 | -4.82448188e+01 -1.17341159e+01 8.04364221e+01 12 -2.38101592e+01 4.09757436e+01 -7.87092180e+01 | -2.38101592e+01 4.09757436e+01 -7.87092180e+01 13 2.57088384e+01 -5.52063650e+01 -8.44182577e+01 | 2.57088384e+01 -5.52063650e+01 -8.44182577e+01 14 4.63461395e+01 2.59647372e+01 8.26910537e+01 | 4.63461395e+01 2.59647372e+01 8.26910537e+01 15 -4.82448188e+01 -1.17341159e+01 8.04364221e+01 | -4.82448188e+01 -1.17341159e+01 8.04364221e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = TFT (Configuration in file "config-U-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)) = 243.8415507280153 2^p V(r_1,...,r_N) = 243.84155072801573 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 2.04158786e+01 -8.13331390e+01 3.25095261e+01 | 2.04158786e+01 -8.13331390e+01 3.25095261e+01 1 -1.97165222e+01 6.85360732e+01 1.72884312e+01 | -1.97165222e+01 6.85360732e+01 1.72884312e+01 2 -1.09298512e+01 -6.91708117e+01 -1.52208154e+01 | -1.09298512e+01 -6.91708117e+01 -1.52208154e+01 3 1.02304948e+01 8.19678775e+01 -3.45771419e+01 | 1.02304948e+01 8.19678775e+01 -3.45771419e+01 4 2.04158786e+01 -8.13331390e+01 3.25095261e+01 | 2.04158786e+01 -8.13331390e+01 3.25095261e+01 5 -1.97165222e+01 6.85360732e+01 1.72884312e+01 | -1.97165222e+01 6.85360732e+01 1.72884312e+01 6 -1.09298512e+01 -6.91708117e+01 -1.52208154e+01 | -1.09298512e+01 -6.91708117e+01 -1.52208154e+01 7 1.02304948e+01 8.19678775e+01 -3.45771419e+01 | 1.02304948e+01 8.19678775e+01 -3.45771419e+01 8 2.04158786e+01 -8.13331390e+01 3.25095261e+01 | 2.04158786e+01 -8.13331390e+01 3.25095261e+01 9 -1.97165222e+01 6.85360732e+01 1.72884312e+01 | -1.97165222e+01 6.85360732e+01 1.72884312e+01 10 -1.09298512e+01 -6.91708117e+01 -1.52208154e+01 | -1.09298512e+01 -6.91708117e+01 -1.52208154e+01 11 1.02304948e+01 8.19678775e+01 -3.45771419e+01 | 1.02304948e+01 8.19678775e+01 -3.45771419e+01 12 2.04158786e+01 -8.13331390e+01 3.25095261e+01 | 2.04158786e+01 -8.13331390e+01 3.25095261e+01 13 -1.97165222e+01 6.85360732e+01 1.72884312e+01 | -1.97165222e+01 6.85360732e+01 1.72884312e+01 14 -1.09298512e+01 -6.91708117e+01 -1.52208154e+01 | -1.09298512e+01 -6.91708117e+01 -1.52208154e+01 15 1.02304948e+01 8.19678775e+01 -3.45771419e+01 | 1.02304948e+01 8.19678775e+01 -3.45771419e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = TFF (Configuration in file "config-U-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)) = 105.04583818496812 2^p V(r_1,...,r_N) = 105.04583818496805 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 1.50925984e+01 -4.96912532e+01 -4.99421816e+01 | 1.50925984e+01 -4.96912532e+01 -4.99421816e+01 1 -1.61329527e+01 7.43026941e+01 -5.61887311e+01 | -1.61329527e+01 7.43026941e+01 -5.61887311e+01 2 5.38462325e+00 -6.24160052e+01 6.54078892e+01 | 5.38462325e+00 -6.24160052e+01 6.54078892e+01 3 -4.34426898e+00 3.78045643e+01 4.07230235e+01 | -4.34426898e+00 3.78045643e+01 4.07230235e+01 4 1.50925984e+01 -4.96912532e+01 -4.99421816e+01 | 1.50925984e+01 -4.96912532e+01 -4.99421816e+01 5 -1.61329527e+01 7.43026941e+01 -5.61887311e+01 | -1.61329527e+01 7.43026941e+01 -5.61887311e+01 6 5.38462325e+00 -6.24160052e+01 6.54078892e+01 | 5.38462325e+00 -6.24160052e+01 6.54078892e+01 7 -4.34426898e+00 3.78045643e+01 4.07230235e+01 | -4.34426898e+00 3.78045643e+01 4.07230235e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = FTT (Configuration in file "config-U-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)) = 314.31915278893825 2^p V(r_1,...,r_N) = 314.3191527889382 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 -8.54832837e+01 -1.97342439e+01 -5.11777233e+01 | -8.54832837e+01 -1.97342439e+01 -5.11777233e+01 1 8.39029004e+01 2.75147565e+01 -1.94403751e+01 | 8.39029004e+01 2.75147565e+01 -1.94403751e+01 2 8.40016339e+01 -3.66400174e+01 3.07162714e+01 | 8.40016339e+01 -3.66400174e+01 3.07162714e+01 3 -8.24212505e+01 2.88595047e+01 3.99018271e+01 | -8.24212505e+01 2.88595047e+01 3.99018271e+01 4 -8.54832837e+01 -1.97342439e+01 -5.11777233e+01 | -8.54832837e+01 -1.97342439e+01 -5.11777233e+01 5 8.39029004e+01 2.75147565e+01 -1.94403751e+01 | 8.39029004e+01 2.75147565e+01 -1.94403751e+01 6 8.40016339e+01 -3.66400174e+01 3.07162714e+01 | 8.40016339e+01 -3.66400174e+01 3.07162714e+01 7 -8.24212505e+01 2.88595047e+01 3.99018271e+01 | -8.24212505e+01 2.88595047e+01 3.99018271e+01 8 -8.54832837e+01 -1.97342439e+01 -5.11777233e+01 | -8.54832837e+01 -1.97342439e+01 -5.11777233e+01 9 8.39029004e+01 2.75147565e+01 -1.94403751e+01 | 8.39029004e+01 2.75147565e+01 -1.94403751e+01 10 8.40016339e+01 -3.66400174e+01 3.07162714e+01 | 8.40016339e+01 -3.66400174e+01 3.07162714e+01 11 -8.24212505e+01 2.88595047e+01 3.99018271e+01 | -8.24212505e+01 2.88595047e+01 3.99018271e+01 12 -8.54832837e+01 -1.97342439e+01 -5.11777233e+01 | -8.54832837e+01 -1.97342439e+01 -5.11777233e+01 13 8.39029004e+01 2.75147565e+01 -1.94403751e+01 | 8.39029004e+01 2.75147565e+01 -1.94403751e+01 14 8.40016339e+01 -3.66400174e+01 3.07162714e+01 | 8.40016339e+01 -3.66400174e+01 3.07162714e+01 15 -8.24212505e+01 2.88595047e+01 3.99018271e+01 | -8.24212505e+01 2.88595047e+01 3.99018271e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = FTF (Configuration in file "config-U-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)) = 134.93756518735728 2^p V(r_1,...,r_N) = 134.93756518735728 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 -6.39132267e+01 1.13080709e+01 -7.21707138e+01 | -6.39132267e+01 1.13080709e+01 -7.21707138e+01 1 7.07710251e+01 1.21338507e+01 -7.99366964e+01 | 7.07710251e+01 1.21338507e+01 -7.99366964e+01 2 6.47734288e+01 -1.70771637e+01 8.49083916e+01 | 6.47734288e+01 -1.70771637e+01 8.49083916e+01 3 -7.16312272e+01 -6.36475791e+00 6.71990186e+01 | -7.16312272e+01 -6.36475791e+00 6.71990186e+01 4 -6.39132267e+01 1.13080709e+01 -7.21707138e+01 | -6.39132267e+01 1.13080709e+01 -7.21707138e+01 5 7.07710251e+01 1.21338507e+01 -7.99366964e+01 | 7.07710251e+01 1.21338507e+01 -7.99366964e+01 6 6.47734288e+01 -1.70771637e+01 8.49083916e+01 | 6.47734288e+01 -1.70771637e+01 8.49083916e+01 7 -7.16312272e+01 -6.36475791e+00 6.71990186e+01 | -7.16312272e+01 -6.36475791e+00 6.71990186e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = FFT (Configuration in file "config-U-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)) = 85.95058927102271 2^p V(r_1,...,r_N) = 85.95058927102272 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 -5.66785645e+01 -6.26197894e+01 2.23540961e+01 | -5.66785645e+01 -6.26197894e+01 2.23540961e+01 1 6.14388918e+01 5.57773572e+01 1.67889036e+01 | 6.14388918e+01 5.57773572e+01 1.67889036e+01 2 4.67605965e+01 -4.13037906e+01 -2.63280456e+01 | 4.67605965e+01 -4.13037906e+01 -2.63280456e+01 3 -5.15209238e+01 4.81462229e+01 -1.28149541e+01 | -5.15209238e+01 4.81462229e+01 -1.28149541e+01 4 -5.66785645e+01 -6.26197894e+01 2.23540961e+01 | -5.66785645e+01 -6.26197894e+01 2.23540961e+01 5 6.14388918e+01 5.57773572e+01 1.67889036e+01 | 6.14388918e+01 5.57773572e+01 1.67889036e+01 6 4.67605965e+01 -4.13037906e+01 -2.63280456e+01 | 4.67605965e+01 -4.13037906e+01 -2.63280456e+01 7 -5.15209238e+01 4.81462229e+01 -1.28149541e+01 | -5.15209238e+01 4.81462229e+01 -1.28149541e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo U, PBC = TTT (Configuration in file "config-MoU-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)) = 178.85067018674042 2^p V(r_1,...,r_N) = 178.85067018674107 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 -5.82411052e+00 -8.22569595e+00 1.02911859e+01 | -5.82411052e+00 -8.22569595e+00 1.02911859e+01 1 3.86461233e+00 4.98308371e+00 4.95414927e+00 | 3.86461233e+00 4.98308371e+00 4.95414927e+00 2 1.25952228e+01 -2.93609788e+01 -8.22141798e+00 | 1.25952228e+01 -2.93609788e+01 -8.22141798e+00 3 -1.06357246e+01 3.26035911e+01 -7.02391715e+00 | -1.06357246e+01 3.26035911e+01 -7.02391715e+00 4 -5.82411052e+00 -8.22569595e+00 1.02911859e+01 | -5.82411052e+00 -8.22569595e+00 1.02911859e+01 5 3.86461233e+00 4.98308371e+00 4.95414927e+00 | 3.86461233e+00 4.98308371e+00 4.95414927e+00 6 1.25952228e+01 -2.93609788e+01 -8.22141798e+00 | 1.25952228e+01 -2.93609788e+01 -8.22141798e+00 7 -1.06357246e+01 3.26035911e+01 -7.02391715e+00 | -1.06357246e+01 3.26035911e+01 -7.02391715e+00 8 -5.82411052e+00 -8.22569595e+00 1.02911859e+01 | -5.82411052e+00 -8.22569595e+00 1.02911859e+01 9 3.86461233e+00 4.98308371e+00 4.95414927e+00 | 3.86461233e+00 4.98308371e+00 4.95414927e+00 10 1.25952228e+01 -2.93609788e+01 -8.22141798e+00 | 1.25952228e+01 -2.93609788e+01 -8.22141798e+00 11 -1.06357246e+01 3.26035911e+01 -7.02391715e+00 | -1.06357246e+01 3.26035911e+01 -7.02391715e+00 12 -5.82411052e+00 -8.22569595e+00 1.02911859e+01 | -5.82411052e+00 -8.22569595e+00 1.02911859e+01 13 3.86461233e+00 4.98308371e+00 4.95414927e+00 | 3.86461233e+00 4.98308371e+00 4.95414927e+00 14 1.25952228e+01 -2.93609788e+01 -8.22141798e+00 | 1.25952228e+01 -2.93609788e+01 -8.22141798e+00 15 -1.06357246e+01 3.26035911e+01 -7.02391715e+00 | -1.06357246e+01 3.26035911e+01 -7.02391715e+00 16 -5.82411052e+00 -8.22569595e+00 1.02911859e+01 | -5.82411052e+00 -8.22569595e+00 1.02911859e+01 17 3.86461233e+00 4.98308371e+00 4.95414927e+00 | 3.86461233e+00 4.98308371e+00 4.95414927e+00 18 1.25952228e+01 -2.93609788e+01 -8.22141798e+00 | 1.25952228e+01 -2.93609788e+01 -8.22141798e+00 19 -1.06357246e+01 3.26035911e+01 -7.02391715e+00 | -1.06357246e+01 3.26035911e+01 -7.02391715e+00 20 -5.82411052e+00 -8.22569595e+00 1.02911859e+01 | -5.82411052e+00 -8.22569595e+00 1.02911859e+01 21 3.86461233e+00 4.98308371e+00 4.95414927e+00 | 3.86461233e+00 4.98308371e+00 4.95414927e+00 22 1.25952228e+01 -2.93609788e+01 -8.22141798e+00 | 1.25952228e+01 -2.93609788e+01 -8.22141798e+00 23 -1.06357246e+01 3.26035911e+01 -7.02391715e+00 | -1.06357246e+01 3.26035911e+01 -7.02391715e+00 24 -5.82411052e+00 -8.22569595e+00 1.02911859e+01 | -5.82411052e+00 -8.22569595e+00 1.02911859e+01 25 3.86461233e+00 4.98308371e+00 4.95414927e+00 | 3.86461233e+00 4.98308371e+00 4.95414927e+00 26 1.25952228e+01 -2.93609788e+01 -8.22141798e+00 | 1.25952228e+01 -2.93609788e+01 -8.22141798e+00 27 -1.06357246e+01 3.26035911e+01 -7.02391715e+00 | -1.06357246e+01 3.26035911e+01 -7.02391715e+00 28 -5.82411052e+00 -8.22569595e+00 1.02911859e+01 | -5.82411052e+00 -8.22569595e+00 1.02911859e+01 29 3.86461233e+00 4.98308371e+00 4.95414927e+00 | 3.86461233e+00 4.98308371e+00 4.95414927e+00 30 1.25952228e+01 -2.93609788e+01 -8.22141798e+00 | 1.25952228e+01 -2.93609788e+01 -8.22141798e+00 31 -1.06357246e+01 3.26035911e+01 -7.02391715e+00 | -1.06357246e+01 3.26035911e+01 -7.02391715e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo U, PBC = TTF (Configuration in file "config-MoU-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)) = 163.0248291551682 2^p V(r_1,...,r_N) = 163.02482915516828 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 -1.86406163e-02 -3.80788491e+00 -1.95912942e+01 | -1.86406163e-02 -3.80788491e+00 -1.95912942e+01 1 1.48424457e+00 8.63440994e+00 -6.24580441e+01 | 1.48424457e+00 8.63440994e+00 -6.24580441e+01 2 8.00865283e-01 -3.75515763e+00 2.48991871e+01 | 8.00865283e-01 -3.75515763e+00 2.48991871e+01 3 -2.26646924e+00 -1.07136740e+00 5.71501511e+01 | -2.26646924e+00 -1.07136740e+00 5.71501511e+01 4 -1.86406163e-02 -3.80788491e+00 -1.95912942e+01 | -1.86406163e-02 -3.80788491e+00 -1.95912942e+01 5 1.48424457e+00 8.63440994e+00 -6.24580441e+01 | 1.48424457e+00 8.63440994e+00 -6.24580441e+01 6 8.00865283e-01 -3.75515763e+00 2.48991871e+01 | 8.00865283e-01 -3.75515763e+00 2.48991871e+01 7 -2.26646924e+00 -1.07136740e+00 5.71501511e+01 | -2.26646924e+00 -1.07136740e+00 5.71501511e+01 8 -1.86406163e-02 -3.80788491e+00 -1.95912942e+01 | -1.86406163e-02 -3.80788491e+00 -1.95912942e+01 9 1.48424457e+00 8.63440994e+00 -6.24580441e+01 | 1.48424457e+00 8.63440994e+00 -6.24580441e+01 10 8.00865283e-01 -3.75515763e+00 2.48991871e+01 | 8.00865283e-01 -3.75515763e+00 2.48991871e+01 11 -2.26646924e+00 -1.07136740e+00 5.71501511e+01 | -2.26646924e+00 -1.07136740e+00 5.71501511e+01 12 -1.86406163e-02 -3.80788491e+00 -1.95912942e+01 | -1.86406163e-02 -3.80788491e+00 -1.95912942e+01 13 1.48424457e+00 8.63440994e+00 -6.24580441e+01 | 1.48424457e+00 8.63440994e+00 -6.24580441e+01 14 8.00865283e-01 -3.75515763e+00 2.48991871e+01 | 8.00865283e-01 -3.75515763e+00 2.48991871e+01 15 -2.26646924e+00 -1.07136740e+00 5.71501511e+01 | -2.26646924e+00 -1.07136740e+00 5.71501511e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo U, PBC = TFT (Configuration in file "config-MoU-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)) = 159.80746384940574 2^p V(r_1,...,r_N) = 159.80746384940582 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 -1.39584055e+01 -2.76274554e+01 -2.46110279e+00 | -1.39584055e+01 -2.76274554e+01 -2.46110279e+00 1 1.56732917e+01 6.57936834e+01 -1.28816401e+01 | 1.56732917e+01 6.57936834e+01 -1.28816401e+01 2 7.84549516e+00 -6.00114206e+01 1.15766295e+01 | 7.84549516e+00 -6.00114206e+01 1.15766295e+01 3 -9.56038128e+00 2.18451925e+01 3.76611335e+00 | -9.56038128e+00 2.18451925e+01 3.76611335e+00 4 -1.39584055e+01 -2.76274554e+01 -2.46110279e+00 | -1.39584055e+01 -2.76274554e+01 -2.46110279e+00 5 1.56732917e+01 6.57936834e+01 -1.28816401e+01 | 1.56732917e+01 6.57936834e+01 -1.28816401e+01 6 7.84549516e+00 -6.00114206e+01 1.15766295e+01 | 7.84549516e+00 -6.00114206e+01 1.15766295e+01 7 -9.56038128e+00 2.18451925e+01 3.76611335e+00 | -9.56038128e+00 2.18451925e+01 3.76611335e+00 8 -1.39584055e+01 -2.76274554e+01 -2.46110279e+00 | -1.39584055e+01 -2.76274554e+01 -2.46110279e+00 9 1.56732917e+01 6.57936834e+01 -1.28816401e+01 | 1.56732917e+01 6.57936834e+01 -1.28816401e+01 10 7.84549516e+00 -6.00114206e+01 1.15766295e+01 | 7.84549516e+00 -6.00114206e+01 1.15766295e+01 11 -9.56038128e+00 2.18451925e+01 3.76611335e+00 | -9.56038128e+00 2.18451925e+01 3.76611335e+00 12 -1.39584055e+01 -2.76274554e+01 -2.46110279e+00 | -1.39584055e+01 -2.76274554e+01 -2.46110279e+00 13 1.56732917e+01 6.57936834e+01 -1.28816401e+01 | 1.56732917e+01 6.57936834e+01 -1.28816401e+01 14 7.84549516e+00 -6.00114206e+01 1.15766295e+01 | 7.84549516e+00 -6.00114206e+01 1.15766295e+01 15 -9.56038128e+00 2.18451925e+01 3.76611335e+00 | -9.56038128e+00 2.18451925e+01 3.76611335e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo U, PBC = TFF (Configuration in file "config-MoU-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)) = 59.42037735005997 2^p V(r_1,...,r_N) = 59.420377350059944 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 -5.73795239e+00 -1.23063380e+01 -2.34055290e+01 | -5.73795239e+00 -1.23063380e+01 -2.34055290e+01 1 -7.17843921e+00 2.24115331e+01 -2.73661509e+01 | -7.17843921e+00 2.24115331e+01 -2.73661509e+01 2 -1.73588680e+01 -5.26363619e+01 2.42418622e+01 | -1.73588680e+01 -5.26363619e+01 2.42418622e+01 3 3.02752596e+01 4.25311667e+01 2.65298177e+01 | 3.02752596e+01 4.25311667e+01 2.65298177e+01 4 -5.73795239e+00 -1.23063380e+01 -2.34055290e+01 | -5.73795239e+00 -1.23063380e+01 -2.34055290e+01 5 -7.17843921e+00 2.24115331e+01 -2.73661509e+01 | -7.17843921e+00 2.24115331e+01 -2.73661509e+01 6 -1.73588680e+01 -5.26363619e+01 2.42418622e+01 | -1.73588680e+01 -5.26363619e+01 2.42418622e+01 7 3.02752596e+01 4.25311667e+01 2.65298177e+01 | 3.02752596e+01 4.25311667e+01 2.65298177e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo U, PBC = FTT (Configuration in file "config-MoU-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)) = 133.4721824119094 2^p V(r_1,...,r_N) = 133.4721824119095 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 -5.42120866e+01 -3.50743539e+00 1.12822472e+01 | -5.42120866e+01 -3.50743539e+00 1.12822472e+01 1 5.05315209e+01 -5.51060447e+00 8.04436998e+00 | 5.05315209e+01 -5.51060447e+00 8.04436998e+00 2 2.14889712e+01 5.01884644e+00 -1.15588511e+01 | 2.14889712e+01 5.01884644e+00 -1.15588511e+01 3 -1.78084055e+01 3.99919343e+00 -7.76776605e+00 | -1.78084055e+01 3.99919343e+00 -7.76776605e+00 4 -5.42120866e+01 -3.50743539e+00 1.12822472e+01 | -5.42120866e+01 -3.50743539e+00 1.12822472e+01 5 5.05315209e+01 -5.51060447e+00 8.04436998e+00 | 5.05315209e+01 -5.51060447e+00 8.04436998e+00 6 2.14889712e+01 5.01884644e+00 -1.15588511e+01 | 2.14889712e+01 5.01884644e+00 -1.15588511e+01 7 -1.78084055e+01 3.99919343e+00 -7.76776605e+00 | -1.78084055e+01 3.99919343e+00 -7.76776605e+00 8 -5.42120866e+01 -3.50743539e+00 1.12822472e+01 | -5.42120866e+01 -3.50743539e+00 1.12822472e+01 9 5.05315209e+01 -5.51060447e+00 8.04436998e+00 | 5.05315209e+01 -5.51060447e+00 8.04436998e+00 10 2.14889712e+01 5.01884644e+00 -1.15588511e+01 | 2.14889712e+01 5.01884644e+00 -1.15588511e+01 11 -1.78084055e+01 3.99919343e+00 -7.76776605e+00 | -1.78084055e+01 3.99919343e+00 -7.76776605e+00 12 -5.42120866e+01 -3.50743539e+00 1.12822472e+01 | -5.42120866e+01 -3.50743539e+00 1.12822472e+01 13 5.05315209e+01 -5.51060447e+00 8.04436998e+00 | 5.05315209e+01 -5.51060447e+00 8.04436998e+00 14 2.14889712e+01 5.01884644e+00 -1.15588511e+01 | 2.14889712e+01 5.01884644e+00 -1.15588511e+01 15 -1.78084055e+01 3.99919343e+00 -7.76776605e+00 | -1.78084055e+01 3.99919343e+00 -7.76776605e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo U, PBC = FTF (Configuration in file "config-MoU-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)) = 64.33756312943393 2^p V(r_1,...,r_N) = 64.33756312943392 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 -4.67770410e+01 -3.53303346e+00 -4.08369119e+01 | -4.67770410e+01 -3.53303346e+00 -4.08369119e+01 1 2.07362270e+01 3.22759969e+00 -1.97409327e+01 | 2.07362270e+01 3.22759969e+00 -1.97409327e+01 2 4.49384434e+01 -1.29537317e+00 4.05728775e+01 | 4.49384434e+01 -1.29537317e+00 4.05728775e+01 3 -1.88976294e+01 1.60080695e+00 2.00049672e+01 | -1.88976294e+01 1.60080695e+00 2.00049672e+01 4 -4.67770410e+01 -3.53303346e+00 -4.08369119e+01 | -4.67770410e+01 -3.53303346e+00 -4.08369119e+01 5 2.07362270e+01 3.22759969e+00 -1.97409327e+01 | 2.07362270e+01 3.22759969e+00 -1.97409327e+01 6 4.49384434e+01 -1.29537317e+00 4.05728775e+01 | 4.49384434e+01 -1.29537317e+00 4.05728775e+01 7 -1.88976294e+01 1.60080695e+00 2.00049672e+01 | -1.88976294e+01 1.60080695e+00 2.00049672e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo U, PBC = FFT (Configuration in file "config-MoU-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)) = 95.68788782631775 2^p V(r_1,...,r_N) = 95.68788782631776 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 -3.92557492e+01 -5.58788241e+01 5.52612171e+00 | -3.92557492e+01 -5.58788241e+01 5.52612171e+00 1 4.40295348e+01 4.96538455e+01 -1.87662919e-01 | 4.40295348e+01 4.96538455e+01 -1.87662919e-01 2 2.05873615e+01 -2.66405798e+01 7.55716526e+00 | 2.05873615e+01 -2.66405798e+01 7.55716526e+00 3 -2.53611471e+01 3.28655584e+01 -1.28956241e+01 | -2.53611471e+01 3.28655584e+01 -1.28956241e+01 4 -3.92557492e+01 -5.58788241e+01 5.52612171e+00 | -3.92557492e+01 -5.58788241e+01 5.52612171e+00 5 4.40295348e+01 4.96538455e+01 -1.87662919e-01 | 4.40295348e+01 4.96538455e+01 -1.87662919e-01 6 2.05873615e+01 -2.66405798e+01 7.55716526e+00 | 2.05873615e+01 -2.66405798e+01 7.55716526e+00 7 -2.53611471e+01 3.28655584e+01 -1.28956241e+01 | -2.53611471e+01 3.28655584e+01 -1.28956241e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.