!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_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)) = -163.29348526722848 2^p V(r_1,...,r_N) = -163.2934852672283 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 2.20838983e+00 -1.46458867e+00 7.05518006e-01 | 2.20838983e+00 -1.46458867e+00 7.05518006e-01 1 -1.72065841e+00 -4.18801343e-01 -3.29442237e+00 | -1.72065841e+00 -4.18801343e-01 -3.29442237e+00 2 -3.16842027e+00 -8.12499212e-01 1.64166858e+00 | -3.16842027e+00 -8.12499212e-01 1.64166858e+00 3 2.68068885e+00 2.69588922e+00 9.47235790e-01 | 2.68068885e+00 2.69588922e+00 9.47235790e-01 4 2.20838983e+00 -1.46458867e+00 7.05518006e-01 | 2.20838983e+00 -1.46458867e+00 7.05518006e-01 5 -1.72065841e+00 -4.18801343e-01 -3.29442237e+00 | -1.72065841e+00 -4.18801343e-01 -3.29442237e+00 6 -3.16842027e+00 -8.12499212e-01 1.64166858e+00 | -3.16842027e+00 -8.12499212e-01 1.64166858e+00 7 2.68068885e+00 2.69588922e+00 9.47235790e-01 | 2.68068885e+00 2.69588922e+00 9.47235790e-01 8 2.20838983e+00 -1.46458867e+00 7.05518006e-01 | 2.20838983e+00 -1.46458867e+00 7.05518006e-01 9 -1.72065841e+00 -4.18801343e-01 -3.29442237e+00 | -1.72065841e+00 -4.18801343e-01 -3.29442237e+00 10 -3.16842027e+00 -8.12499212e-01 1.64166858e+00 | -3.16842027e+00 -8.12499212e-01 1.64166858e+00 11 2.68068885e+00 2.69588922e+00 9.47235790e-01 | 2.68068885e+00 2.69588922e+00 9.47235790e-01 12 2.20838983e+00 -1.46458867e+00 7.05518006e-01 | 2.20838983e+00 -1.46458867e+00 7.05518006e-01 13 -1.72065841e+00 -4.18801343e-01 -3.29442237e+00 | -1.72065841e+00 -4.18801343e-01 -3.29442237e+00 14 -3.16842027e+00 -8.12499212e-01 1.64166858e+00 | -3.16842027e+00 -8.12499212e-01 1.64166858e+00 15 2.68068885e+00 2.69588922e+00 9.47235790e-01 | 2.68068885e+00 2.69588922e+00 9.47235790e-01 16 2.20838983e+00 -1.46458867e+00 7.05518006e-01 | 2.20838983e+00 -1.46458867e+00 7.05518006e-01 17 -1.72065841e+00 -4.18801343e-01 -3.29442237e+00 | -1.72065841e+00 -4.18801343e-01 -3.29442237e+00 18 -3.16842027e+00 -8.12499212e-01 1.64166858e+00 | -3.16842027e+00 -8.12499212e-01 1.64166858e+00 19 2.68068885e+00 2.69588922e+00 9.47235790e-01 | 2.68068885e+00 2.69588922e+00 9.47235790e-01 20 2.20838983e+00 -1.46458867e+00 7.05518006e-01 | 2.20838983e+00 -1.46458867e+00 7.05518006e-01 21 -1.72065841e+00 -4.18801343e-01 -3.29442237e+00 | -1.72065841e+00 -4.18801343e-01 -3.29442237e+00 22 -3.16842027e+00 -8.12499212e-01 1.64166858e+00 | -3.16842027e+00 -8.12499212e-01 1.64166858e+00 23 2.68068885e+00 2.69588922e+00 9.47235790e-01 | 2.68068885e+00 2.69588922e+00 9.47235790e-01 24 2.20838983e+00 -1.46458867e+00 7.05518006e-01 | 2.20838983e+00 -1.46458867e+00 7.05518006e-01 25 -1.72065841e+00 -4.18801343e-01 -3.29442237e+00 | -1.72065841e+00 -4.18801343e-01 -3.29442237e+00 26 -3.16842027e+00 -8.12499212e-01 1.64166858e+00 | -3.16842027e+00 -8.12499212e-01 1.64166858e+00 27 2.68068885e+00 2.69588922e+00 9.47235790e-01 | 2.68068885e+00 2.69588922e+00 9.47235790e-01 28 2.20838983e+00 -1.46458867e+00 7.05518006e-01 | 2.20838983e+00 -1.46458867e+00 7.05518006e-01 29 -1.72065841e+00 -4.18801343e-01 -3.29442237e+00 | -1.72065841e+00 -4.18801343e-01 -3.29442237e+00 30 -3.16842027e+00 -8.12499212e-01 1.64166858e+00 | -3.16842027e+00 -8.12499212e-01 1.64166858e+00 31 2.68068885e+00 2.69588922e+00 9.47235790e-01 | 2.68068885e+00 2.69588922e+00 9.47235790e-01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -67.19031062132879 2^p V(r_1,...,r_N) = -67.19031062132879 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 5.24204106e-01 -5.58146780e-01 -5.58507282e+00 | 5.24204106e-01 -5.58146780e-01 -5.58507282e+00 1 -2.83164232e+00 -4.16412871e+00 -1.71488313e+00 | -2.83164232e+00 -4.16412871e+00 -1.71488313e+00 2 1.84870509e+00 2.69258493e+00 3.66505510e+00 | 1.84870509e+00 2.69258493e+00 3.66505510e+00 3 4.58733122e-01 2.02969055e+00 3.63490084e+00 | 4.58733122e-01 2.02969055e+00 3.63490084e+00 4 5.24204106e-01 -5.58146780e-01 -5.58507282e+00 | 5.24204106e-01 -5.58146780e-01 -5.58507282e+00 5 -2.83164232e+00 -4.16412871e+00 -1.71488313e+00 | -2.83164232e+00 -4.16412871e+00 -1.71488313e+00 6 1.84870509e+00 2.69258493e+00 3.66505510e+00 | 1.84870509e+00 2.69258493e+00 3.66505510e+00 7 4.58733122e-01 2.02969055e+00 3.63490084e+00 | 4.58733122e-01 2.02969055e+00 3.63490084e+00 8 5.24204106e-01 -5.58146780e-01 -5.58507282e+00 | 5.24204106e-01 -5.58146780e-01 -5.58507282e+00 9 -2.83164232e+00 -4.16412871e+00 -1.71488313e+00 | -2.83164232e+00 -4.16412871e+00 -1.71488313e+00 10 1.84870509e+00 2.69258493e+00 3.66505510e+00 | 1.84870509e+00 2.69258493e+00 3.66505510e+00 11 4.58733122e-01 2.02969055e+00 3.63490084e+00 | 4.58733122e-01 2.02969055e+00 3.63490084e+00 12 5.24204106e-01 -5.58146780e-01 -5.58507282e+00 | 5.24204106e-01 -5.58146780e-01 -5.58507282e+00 13 -2.83164232e+00 -4.16412871e+00 -1.71488313e+00 | -2.83164232e+00 -4.16412871e+00 -1.71488313e+00 14 1.84870509e+00 2.69258493e+00 3.66505510e+00 | 1.84870509e+00 2.69258493e+00 3.66505510e+00 15 4.58733122e-01 2.02969055e+00 3.63490084e+00 | 4.58733122e-01 2.02969055e+00 3.63490084e+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)) = -60.461396791147 2^p V(r_1,...,r_N) = -60.46139679114702 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 5.26349578e+00 -4.13127722e+00 -1.73794912e+00 | 5.26349578e+00 -4.13127722e+00 -1.73794912e+00 1 1.56416260e+00 9.94693128e+00 -3.30105897e+00 | 1.56416260e+00 9.94693128e+00 -3.30105897e+00 2 -3.11697555e+00 -7.76389087e+00 3.55448890e+00 | -3.11697555e+00 -7.76389087e+00 3.55448890e+00 3 -3.71068283e+00 1.94823681e+00 1.48451918e+00 | -3.71068283e+00 1.94823681e+00 1.48451918e+00 4 5.26349578e+00 -4.13127722e+00 -1.73794912e+00 | 5.26349578e+00 -4.13127722e+00 -1.73794912e+00 5 1.56416260e+00 9.94693128e+00 -3.30105897e+00 | 1.56416260e+00 9.94693128e+00 -3.30105897e+00 6 -3.11697555e+00 -7.76389087e+00 3.55448890e+00 | -3.11697555e+00 -7.76389087e+00 3.55448890e+00 7 -3.71068283e+00 1.94823681e+00 1.48451918e+00 | -3.71068283e+00 1.94823681e+00 1.48451918e+00 8 5.26349578e+00 -4.13127722e+00 -1.73794912e+00 | 5.26349578e+00 -4.13127722e+00 -1.73794912e+00 9 1.56416260e+00 9.94693128e+00 -3.30105897e+00 | 1.56416260e+00 9.94693128e+00 -3.30105897e+00 10 -3.11697555e+00 -7.76389087e+00 3.55448890e+00 | -3.11697555e+00 -7.76389087e+00 3.55448890e+00 11 -3.71068283e+00 1.94823681e+00 1.48451918e+00 | -3.71068283e+00 1.94823681e+00 1.48451918e+00 12 5.26349578e+00 -4.13127722e+00 -1.73794912e+00 | 5.26349578e+00 -4.13127722e+00 -1.73794912e+00 13 1.56416260e+00 9.94693128e+00 -3.30105897e+00 | 1.56416260e+00 9.94693128e+00 -3.30105897e+00 14 -3.11697555e+00 -7.76389087e+00 3.55448890e+00 | -3.11697555e+00 -7.76389087e+00 3.55448890e+00 15 -3.71068283e+00 1.94823681e+00 1.48451918e+00 | -3.71068283e+00 1.94823681e+00 1.48451918e+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)) = -30.275667572483243 2^p V(r_1,...,r_N) = -30.275667572483243 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 1.54388815e+00 -5.64900984e+00 -4.54599310e+00 | 1.54388815e+00 -5.64900984e+00 -4.54599310e+00 1 -1.65361164e+00 6.92970738e+00 -4.06427280e+00 | -1.65361164e+00 6.92970738e+00 -4.06427280e+00 2 -2.22506255e+00 -3.52814300e+00 6.65215923e+00 | -2.22506255e+00 -3.52814300e+00 6.65215923e+00 3 2.33478604e+00 2.24744546e+00 1.95810667e+00 | 2.33478604e+00 2.24744546e+00 1.95810667e+00 4 1.54388815e+00 -5.64900984e+00 -4.54599310e+00 | 1.54388815e+00 -5.64900984e+00 -4.54599310e+00 5 -1.65361164e+00 6.92970738e+00 -4.06427280e+00 | -1.65361164e+00 6.92970738e+00 -4.06427280e+00 6 -2.22506255e+00 -3.52814300e+00 6.65215923e+00 | -2.22506255e+00 -3.52814300e+00 6.65215923e+00 7 2.33478604e+00 2.24744546e+00 1.95810667e+00 | 2.33478604e+00 2.24744546e+00 1.95810667e+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)) = -64.7900606943138 2^p V(r_1,...,r_N) = -64.79006069431382 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 -3.32081450e+00 1.57471652e+00 3.39815249e+00 | -3.32081450e+00 1.57471652e+00 3.39815249e+00 1 1.71450732e+00 1.02401590e+00 -1.37227814e+00 | 1.71450732e+00 1.02401590e+00 -1.37227814e+00 2 5.37752231e+00 -1.25120779e+00 -7.29856955e-01 | 5.37752231e+00 -1.25120779e+00 -7.29856955e-01 3 -3.77121514e+00 -1.34752463e+00 -1.29601740e+00 | -3.77121514e+00 -1.34752463e+00 -1.29601740e+00 4 -3.32081450e+00 1.57471652e+00 3.39815249e+00 | -3.32081450e+00 1.57471652e+00 3.39815249e+00 5 1.71450732e+00 1.02401590e+00 -1.37227814e+00 | 1.71450732e+00 1.02401590e+00 -1.37227814e+00 6 5.37752231e+00 -1.25120779e+00 -7.29856955e-01 | 5.37752231e+00 -1.25120779e+00 -7.29856955e-01 7 -3.77121514e+00 -1.34752463e+00 -1.29601740e+00 | -3.77121514e+00 -1.34752463e+00 -1.29601740e+00 8 -3.32081450e+00 1.57471652e+00 3.39815249e+00 | -3.32081450e+00 1.57471652e+00 3.39815249e+00 9 1.71450732e+00 1.02401590e+00 -1.37227814e+00 | 1.71450732e+00 1.02401590e+00 -1.37227814e+00 10 5.37752231e+00 -1.25120779e+00 -7.29856955e-01 | 5.37752231e+00 -1.25120779e+00 -7.29856955e-01 11 -3.77121514e+00 -1.34752463e+00 -1.29601740e+00 | -3.77121514e+00 -1.34752463e+00 -1.29601740e+00 12 -3.32081450e+00 1.57471652e+00 3.39815249e+00 | -3.32081450e+00 1.57471652e+00 3.39815249e+00 13 1.71450732e+00 1.02401590e+00 -1.37227814e+00 | 1.71450732e+00 1.02401590e+00 -1.37227814e+00 14 5.37752231e+00 -1.25120779e+00 -7.29856955e-01 | 5.37752231e+00 -1.25120779e+00 -7.29856955e-01 15 -3.77121514e+00 -1.34752463e+00 -1.29601740e+00 | -3.77121514e+00 -1.34752463e+00 -1.29601740e+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)) = -28.75408798630018 2^p V(r_1,...,r_N) = -28.75408798630017 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 -8.70946793e+00 1.52462442e+00 -6.55016122e+00 | -8.70946793e+00 1.52462442e+00 -6.55016122e+00 1 9.77177082e+00 -2.74810249e+00 -4.39876584e+00 | 9.77177082e+00 -2.74810249e+00 -4.39876584e+00 2 2.19382134e+00 -2.94987348e-01 2.95863004e+00 | 2.19382134e+00 -2.94987348e-01 2.95863004e+00 3 -3.25612423e+00 1.51846542e+00 7.99029702e+00 | -3.25612423e+00 1.51846542e+00 7.99029702e+00 4 -8.70946793e+00 1.52462442e+00 -6.55016122e+00 | -8.70946793e+00 1.52462442e+00 -6.55016122e+00 5 9.77177082e+00 -2.74810249e+00 -4.39876584e+00 | 9.77177082e+00 -2.74810249e+00 -4.39876584e+00 6 2.19382134e+00 -2.94987348e-01 2.95863004e+00 | 2.19382134e+00 -2.94987348e-01 2.95863004e+00 7 -3.25612423e+00 1.51846542e+00 7.99029702e+00 | -3.25612423e+00 1.51846542e+00 7.99029702e+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)) = -26.546297028482797 2^p V(r_1,...,r_N) = -26.546297028482794 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 3.36005500e-01 -4.50053010e+00 -4.35983941e+00 | 3.36005500e-01 -4.50053010e+00 -4.35983941e+00 1 6.31195831e+00 4.97941644e+00 -2.30052163e+00 | 6.31195831e+00 4.97941644e+00 -2.30052163e+00 2 4.82729978e+00 -1.03936551e+01 2.72362411e+00 | 4.82729978e+00 -1.03936551e+01 2.72362411e+00 3 -1.14752636e+01 9.91476874e+00 3.93673693e+00 | -1.14752636e+01 9.91476874e+00 3.93673693e+00 4 3.36005500e-01 -4.50053010e+00 -4.35983941e+00 | 3.36005500e-01 -4.50053010e+00 -4.35983941e+00 5 6.31195831e+00 4.97941644e+00 -2.30052163e+00 | 6.31195831e+00 4.97941644e+00 -2.30052163e+00 6 4.82729978e+00 -1.03936551e+01 2.72362411e+00 | 4.82729978e+00 -1.03936551e+01 2.72362411e+00 7 -1.14752636e+01 9.91476874e+00 3.93673693e+00 | -1.14752636e+01 9.91476874e+00 3.93673693e+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)) = 389.4345446411877 2^p V(r_1,...,r_N) = 389.43454464118884 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 4.91381888e+01 3.88927979e+01 8.17071060e+00 | 4.91381888e+01 3.88927979e+01 8.17071060e+00 1 -4.66337245e+01 3.50167662e+01 -8.42688048e+00 | -4.66337245e+01 3.50167662e+01 -8.42688048e+00 2 3.17628230e+01 -2.10334636e+01 -1.18221774e+01 | 3.17628230e+01 -2.10334636e+01 -1.18221774e+01 3 -3.42672872e+01 -5.28761004e+01 1.20783473e+01 | -3.42672872e+01 -5.28761004e+01 1.20783473e+01 4 4.91381888e+01 3.88927979e+01 8.17071060e+00 | 4.91381888e+01 3.88927979e+01 8.17071060e+00 5 -4.66337245e+01 3.50167662e+01 -8.42688048e+00 | -4.66337245e+01 3.50167662e+01 -8.42688048e+00 6 3.17628230e+01 -2.10334636e+01 -1.18221774e+01 | 3.17628230e+01 -2.10334636e+01 -1.18221774e+01 7 -3.42672872e+01 -5.28761004e+01 1.20783473e+01 | -3.42672872e+01 -5.28761004e+01 1.20783473e+01 8 4.91381888e+01 3.88927979e+01 8.17071060e+00 | 4.91381888e+01 3.88927979e+01 8.17071060e+00 9 -4.66337245e+01 3.50167662e+01 -8.42688048e+00 | -4.66337245e+01 3.50167662e+01 -8.42688048e+00 10 3.17628230e+01 -2.10334636e+01 -1.18221774e+01 | 3.17628230e+01 -2.10334636e+01 -1.18221774e+01 11 -3.42672872e+01 -5.28761004e+01 1.20783473e+01 | -3.42672872e+01 -5.28761004e+01 1.20783473e+01 12 4.91381888e+01 3.88927979e+01 8.17071060e+00 | 4.91381888e+01 3.88927979e+01 8.17071060e+00 13 -4.66337245e+01 3.50167662e+01 -8.42688048e+00 | -4.66337245e+01 3.50167662e+01 -8.42688048e+00 14 3.17628230e+01 -2.10334636e+01 -1.18221774e+01 | 3.17628230e+01 -2.10334636e+01 -1.18221774e+01 15 -3.42672872e+01 -5.28761004e+01 1.20783473e+01 | -3.42672872e+01 -5.28761004e+01 1.20783473e+01 16 4.91381888e+01 3.88927979e+01 8.17071060e+00 | 4.91381888e+01 3.88927979e+01 8.17071060e+00 17 -4.66337245e+01 3.50167662e+01 -8.42688048e+00 | -4.66337245e+01 3.50167662e+01 -8.42688048e+00 18 3.17628230e+01 -2.10334636e+01 -1.18221774e+01 | 3.17628230e+01 -2.10334636e+01 -1.18221774e+01 19 -3.42672872e+01 -5.28761004e+01 1.20783473e+01 | -3.42672872e+01 -5.28761004e+01 1.20783473e+01 20 4.91381888e+01 3.88927979e+01 8.17071060e+00 | 4.91381888e+01 3.88927979e+01 8.17071060e+00 21 -4.66337245e+01 3.50167662e+01 -8.42688048e+00 | -4.66337245e+01 3.50167662e+01 -8.42688048e+00 22 3.17628230e+01 -2.10334636e+01 -1.18221774e+01 | 3.17628230e+01 -2.10334636e+01 -1.18221774e+01 23 -3.42672872e+01 -5.28761004e+01 1.20783473e+01 | -3.42672872e+01 -5.28761004e+01 1.20783473e+01 24 4.91381888e+01 3.88927979e+01 8.17071060e+00 | 4.91381888e+01 3.88927979e+01 8.17071060e+00 25 -4.66337245e+01 3.50167662e+01 -8.42688048e+00 | -4.66337245e+01 3.50167662e+01 -8.42688048e+00 26 3.17628230e+01 -2.10334636e+01 -1.18221774e+01 | 3.17628230e+01 -2.10334636e+01 -1.18221774e+01 27 -3.42672872e+01 -5.28761004e+01 1.20783473e+01 | -3.42672872e+01 -5.28761004e+01 1.20783473e+01 28 4.91381888e+01 3.88927979e+01 8.17071060e+00 | 4.91381888e+01 3.88927979e+01 8.17071060e+00 29 -4.66337245e+01 3.50167662e+01 -8.42688048e+00 | -4.66337245e+01 3.50167662e+01 -8.42688048e+00 30 3.17628230e+01 -2.10334636e+01 -1.18221774e+01 | 3.17628230e+01 -2.10334636e+01 -1.18221774e+01 31 -3.42672872e+01 -5.28761004e+01 1.20783473e+01 | -3.42672872e+01 -5.28761004e+01 1.20783473e+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)) = 202.21345359063145 2^p V(r_1,...,r_N) = 202.2134535906314 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 -5.10263886e+00 3.20294499e+01 -2.73382871e+01 | -5.10263886e+00 3.20294499e+01 -2.73382871e+01 1 -1.73785400e+01 -2.21791994e+01 -3.83005482e+01 | -1.73785400e+01 -2.21791994e+01 -3.83005482e+01 2 2.15231876e+01 -2.88770229e+01 4.76053793e+01 | 2.15231876e+01 -2.88770229e+01 4.76053793e+01 3 9.57991307e-01 1.90267724e+01 1.80334561e+01 | 9.57991307e-01 1.90267724e+01 1.80334561e+01 4 -5.10263886e+00 3.20294499e+01 -2.73382871e+01 | -5.10263886e+00 3.20294499e+01 -2.73382871e+01 5 -1.73785400e+01 -2.21791994e+01 -3.83005482e+01 | -1.73785400e+01 -2.21791994e+01 -3.83005482e+01 6 2.15231876e+01 -2.88770229e+01 4.76053793e+01 | 2.15231876e+01 -2.88770229e+01 4.76053793e+01 7 9.57991307e-01 1.90267724e+01 1.80334561e+01 | 9.57991307e-01 1.90267724e+01 1.80334561e+01 8 -5.10263886e+00 3.20294499e+01 -2.73382871e+01 | -5.10263886e+00 3.20294499e+01 -2.73382871e+01 9 -1.73785400e+01 -2.21791994e+01 -3.83005482e+01 | -1.73785400e+01 -2.21791994e+01 -3.83005482e+01 10 2.15231876e+01 -2.88770229e+01 4.76053793e+01 | 2.15231876e+01 -2.88770229e+01 4.76053793e+01 11 9.57991307e-01 1.90267724e+01 1.80334561e+01 | 9.57991307e-01 1.90267724e+01 1.80334561e+01 12 -5.10263886e+00 3.20294499e+01 -2.73382871e+01 | -5.10263886e+00 3.20294499e+01 -2.73382871e+01 13 -1.73785400e+01 -2.21791994e+01 -3.83005482e+01 | -1.73785400e+01 -2.21791994e+01 -3.83005482e+01 14 2.15231876e+01 -2.88770229e+01 4.76053793e+01 | 2.15231876e+01 -2.88770229e+01 4.76053793e+01 15 9.57991307e-01 1.90267724e+01 1.80334561e+01 | 9.57991307e-01 1.90267724e+01 1.80334561e+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)) = 150.33157646748856 2^p V(r_1,...,r_N) = 150.33157646748847 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 2.06521978e+01 -3.68517940e+01 -3.28274012e+01 | 2.06521978e+01 -3.68517940e+01 -3.28274012e+01 1 5.61327417e+01 -1.50610122e+01 6.60009712e+01 | 5.61327417e+01 -1.50610122e+01 6.60009712e+01 2 -5.59496722e+01 1.30989671e+01 -4.15606921e+01 | -5.59496722e+01 1.30989671e+01 -4.15606921e+01 3 -2.08352673e+01 3.88138392e+01 8.38712218e+00 | -2.08352673e+01 3.88138392e+01 8.38712218e+00 4 2.06521978e+01 -3.68517940e+01 -3.28274012e+01 | 2.06521978e+01 -3.68517940e+01 -3.28274012e+01 5 5.61327417e+01 -1.50610122e+01 6.60009712e+01 | 5.61327417e+01 -1.50610122e+01 6.60009712e+01 6 -5.59496722e+01 1.30989671e+01 -4.15606921e+01 | -5.59496722e+01 1.30989671e+01 -4.15606921e+01 7 -2.08352673e+01 3.88138392e+01 8.38712218e+00 | -2.08352673e+01 3.88138392e+01 8.38712218e+00 8 2.06521978e+01 -3.68517940e+01 -3.28274012e+01 | 2.06521978e+01 -3.68517940e+01 -3.28274012e+01 9 5.61327417e+01 -1.50610122e+01 6.60009712e+01 | 5.61327417e+01 -1.50610122e+01 6.60009712e+01 10 -5.59496722e+01 1.30989671e+01 -4.15606921e+01 | -5.59496722e+01 1.30989671e+01 -4.15606921e+01 11 -2.08352673e+01 3.88138392e+01 8.38712218e+00 | -2.08352673e+01 3.88138392e+01 8.38712218e+00 12 2.06521978e+01 -3.68517940e+01 -3.28274012e+01 | 2.06521978e+01 -3.68517940e+01 -3.28274012e+01 13 5.61327417e+01 -1.50610122e+01 6.60009712e+01 | 5.61327417e+01 -1.50610122e+01 6.60009712e+01 14 -5.59496722e+01 1.30989671e+01 -4.15606921e+01 | -5.59496722e+01 1.30989671e+01 -4.15606921e+01 15 -2.08352673e+01 3.88138392e+01 8.38712218e+00 | -2.08352673e+01 3.88138392e+01 8.38712218e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 39.92934076321879 2^p V(r_1,...,r_N) = 39.92934076321878 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 -6.13422684e+00 -4.52217379e+01 -1.14664811e+01 | -6.13422684e+00 -4.52217379e+01 -1.14664811e+01 1 3.73439351e+01 4.41704844e+01 5.59924910e+00 | 3.73439351e+01 4.41704844e+01 5.59924910e+00 2 -7.35581075e+00 -3.17275660e+01 1.11087234e+01 | -7.35581075e+00 -3.17275660e+01 1.11087234e+01 3 -2.38538975e+01 3.27788195e+01 -5.24149144e+00 | -2.38538975e+01 3.27788195e+01 -5.24149144e+00 4 -6.13422684e+00 -4.52217379e+01 -1.14664811e+01 | -6.13422684e+00 -4.52217379e+01 -1.14664811e+01 5 3.73439351e+01 4.41704844e+01 5.59924910e+00 | 3.73439351e+01 4.41704844e+01 5.59924910e+00 6 -7.35581075e+00 -3.17275660e+01 1.11087234e+01 | -7.35581075e+00 -3.17275660e+01 1.11087234e+01 7 -2.38538975e+01 3.27788195e+01 -5.24149144e+00 | -2.38538975e+01 3.27788195e+01 -5.24149144e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FTT (Configuration in file "config-Si-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 87.62783865664868 2^p V(r_1,...,r_N) = 87.62783865664869 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 -3.96475769e+01 2.79712789e+01 -4.55679809e+00 | -3.96475769e+01 2.79712789e+01 -4.55679809e+00 1 4.69510535e+01 2.44383180e+01 -8.54342094e+00 | 4.69510535e+01 2.44383180e+01 -8.54342094e+00 2 2.17391796e+01 -2.47926488e+01 -1.71869117e+01 | 2.17391796e+01 -2.47926488e+01 -1.71869117e+01 3 -2.90426562e+01 -2.76169481e+01 3.02871307e+01 | -2.90426562e+01 -2.76169481e+01 3.02871307e+01 4 -3.96475769e+01 2.79712789e+01 -4.55679809e+00 | -3.96475769e+01 2.79712789e+01 -4.55679809e+00 5 4.69510535e+01 2.44383180e+01 -8.54342094e+00 | 4.69510535e+01 2.44383180e+01 -8.54342094e+00 6 2.17391796e+01 -2.47926488e+01 -1.71869117e+01 | 2.17391796e+01 -2.47926488e+01 -1.71869117e+01 7 -2.90426562e+01 -2.76169481e+01 3.02871307e+01 | -2.90426562e+01 -2.76169481e+01 3.02871307e+01 8 -3.96475769e+01 2.79712789e+01 -4.55679809e+00 | -3.96475769e+01 2.79712789e+01 -4.55679809e+00 9 4.69510535e+01 2.44383180e+01 -8.54342094e+00 | 4.69510535e+01 2.44383180e+01 -8.54342094e+00 10 2.17391796e+01 -2.47926488e+01 -1.71869117e+01 | 2.17391796e+01 -2.47926488e+01 -1.71869117e+01 11 -2.90426562e+01 -2.76169481e+01 3.02871307e+01 | -2.90426562e+01 -2.76169481e+01 3.02871307e+01 12 -3.96475769e+01 2.79712789e+01 -4.55679809e+00 | -3.96475769e+01 2.79712789e+01 -4.55679809e+00 13 4.69510535e+01 2.44383180e+01 -8.54342094e+00 | 4.69510535e+01 2.44383180e+01 -8.54342094e+00 14 2.17391796e+01 -2.47926488e+01 -1.71869117e+01 | 2.17391796e+01 -2.47926488e+01 -1.71869117e+01 15 -2.90426562e+01 -2.76169481e+01 3.02871307e+01 | -2.90426562e+01 -2.76169481e+01 3.02871307e+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)) = 62.35915935113577 2^p V(r_1,...,r_N) = 62.359159351135766 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 -3.72034961e+01 1.99463408e+01 -3.07901506e+01 | -3.72034961e+01 1.99463408e+01 -3.07901506e+01 1 3.59256306e+01 1.81102601e+01 -4.59972240e+01 | 3.59256306e+01 1.81102601e+01 -4.59972240e+01 2 7.13330091e+00 -6.61536319e+00 7.58193972e+01 | 7.13330091e+00 -6.61536319e+00 7.58193972e+01 3 -5.85543547e+00 -3.14412377e+01 9.67977406e-01 | -5.85543547e+00 -3.14412377e+01 9.67977406e-01 4 -3.72034961e+01 1.99463408e+01 -3.07901506e+01 | -3.72034961e+01 1.99463408e+01 -3.07901506e+01 5 3.59256306e+01 1.81102601e+01 -4.59972240e+01 | 3.59256306e+01 1.81102601e+01 -4.59972240e+01 6 7.13330091e+00 -6.61536319e+00 7.58193972e+01 | 7.13330091e+00 -6.61536319e+00 7.58193972e+01 7 -5.85543547e+00 -3.14412377e+01 9.67977406e-01 | -5.85543547e+00 -3.14412377e+01 9.67977406e-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)) = 45.20419338625095 2^p V(r_1,...,r_N) = 45.204193386250935 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 -5.06848812e+01 5.42852779e+00 -9.08404721e+00 | -5.06848812e+01 5.42852779e+00 -9.08404721e+00 1 3.72772712e+01 2.25102174e+01 1.33624623e+01 | 3.72772712e+01 2.25102174e+01 1.33624623e+01 2 2.48816630e+01 -2.15431511e-02 -2.36901284e+01 | 2.48816630e+01 -2.15431511e-02 -2.36901284e+01 3 -1.14740530e+01 -2.79172021e+01 1.94117133e+01 | -1.14740530e+01 -2.79172021e+01 1.94117133e+01 4 -5.06848812e+01 5.42852779e+00 -9.08404721e+00 | -5.06848812e+01 5.42852779e+00 -9.08404721e+00 5 3.72772712e+01 2.25102174e+01 1.33624623e+01 | 3.72772712e+01 2.25102174e+01 1.33624623e+01 6 2.48816630e+01 -2.15431511e-02 -2.36901284e+01 | 2.48816630e+01 -2.15431511e-02 -2.36901284e+01 7 -1.14740530e+01 -2.79172021e+01 1.94117133e+01 | -1.14740530e+01 -2.79172021e+01 1.94117133e+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)) = -76.7058360327326 2^p V(r_1,...,r_N) = -76.70583603273244 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 1.19534750e+01 -8.45751852e+00 1.00583342e+01 | 1.19534750e+01 -8.45751852e+00 1.00583342e+01 1 -5.49758627e+00 -2.95502213e-01 9.02824285e-01 | -5.49758627e+00 -2.95502213e-01 9.02824285e-01 2 -7.67507374e+00 2.00209918e+00 -9.59156470e+00 | -7.67507374e+00 2.00209918e+00 -9.59156470e+00 3 1.21918501e+00 6.75092156e+00 -1.36959381e+00 | 1.21918501e+00 6.75092156e+00 -1.36959381e+00 4 1.19534750e+01 -8.45751852e+00 1.00583342e+01 | 1.19534750e+01 -8.45751852e+00 1.00583342e+01 5 -5.49758627e+00 -2.95502213e-01 9.02824285e-01 | -5.49758627e+00 -2.95502213e-01 9.02824285e-01 6 -7.67507374e+00 2.00209918e+00 -9.59156470e+00 | -7.67507374e+00 2.00209918e+00 -9.59156470e+00 7 1.21918501e+00 6.75092156e+00 -1.36959381e+00 | 1.21918501e+00 6.75092156e+00 -1.36959381e+00 8 1.19534750e+01 -8.45751852e+00 1.00583342e+01 | 1.19534750e+01 -8.45751852e+00 1.00583342e+01 9 -5.49758627e+00 -2.95502213e-01 9.02824285e-01 | -5.49758627e+00 -2.95502213e-01 9.02824285e-01 10 -7.67507374e+00 2.00209918e+00 -9.59156470e+00 | -7.67507374e+00 2.00209918e+00 -9.59156470e+00 11 1.21918501e+00 6.75092156e+00 -1.36959381e+00 | 1.21918501e+00 6.75092156e+00 -1.36959381e+00 12 1.19534750e+01 -8.45751852e+00 1.00583342e+01 | 1.19534750e+01 -8.45751852e+00 1.00583342e+01 13 -5.49758627e+00 -2.95502213e-01 9.02824285e-01 | -5.49758627e+00 -2.95502213e-01 9.02824285e-01 14 -7.67507374e+00 2.00209918e+00 -9.59156470e+00 | -7.67507374e+00 2.00209918e+00 -9.59156470e+00 15 1.21918501e+00 6.75092156e+00 -1.36959381e+00 | 1.21918501e+00 6.75092156e+00 -1.36959381e+00 16 1.19534750e+01 -8.45751852e+00 1.00583342e+01 | 1.19534750e+01 -8.45751852e+00 1.00583342e+01 17 -5.49758627e+00 -2.95502213e-01 9.02824285e-01 | -5.49758627e+00 -2.95502213e-01 9.02824285e-01 18 -7.67507374e+00 2.00209918e+00 -9.59156470e+00 | -7.67507374e+00 2.00209918e+00 -9.59156470e+00 19 1.21918501e+00 6.75092156e+00 -1.36959381e+00 | 1.21918501e+00 6.75092156e+00 -1.36959381e+00 20 1.19534750e+01 -8.45751852e+00 1.00583342e+01 | 1.19534750e+01 -8.45751852e+00 1.00583342e+01 21 -5.49758627e+00 -2.95502213e-01 9.02824285e-01 | -5.49758627e+00 -2.95502213e-01 9.02824285e-01 22 -7.67507374e+00 2.00209918e+00 -9.59156470e+00 | -7.67507374e+00 2.00209918e+00 -9.59156470e+00 23 1.21918501e+00 6.75092156e+00 -1.36959381e+00 | 1.21918501e+00 6.75092156e+00 -1.36959381e+00 24 1.19534750e+01 -8.45751852e+00 1.00583342e+01 | 1.19534750e+01 -8.45751852e+00 1.00583342e+01 25 -5.49758627e+00 -2.95502213e-01 9.02824285e-01 | -5.49758627e+00 -2.95502213e-01 9.02824285e-01 26 -7.67507374e+00 2.00209918e+00 -9.59156470e+00 | -7.67507374e+00 2.00209918e+00 -9.59156470e+00 27 1.21918501e+00 6.75092156e+00 -1.36959381e+00 | 1.21918501e+00 6.75092156e+00 -1.36959381e+00 28 1.19534750e+01 -8.45751852e+00 1.00583342e+01 | 1.19534750e+01 -8.45751852e+00 1.00583342e+01 29 -5.49758627e+00 -2.95502213e-01 9.02824285e-01 | -5.49758627e+00 -2.95502213e-01 9.02824285e-01 30 -7.67507374e+00 2.00209918e+00 -9.59156470e+00 | -7.67507374e+00 2.00209918e+00 -9.59156470e+00 31 1.21918501e+00 6.75092156e+00 -1.36959381e+00 | 1.21918501e+00 6.75092156e+00 -1.36959381e+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)) = -33.46212499751269 2^p V(r_1,...,r_N) = -33.462124997512745 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 1.08237209e+01 -1.16810115e+01 -1.05234994e+01 | 1.08237209e+01 -1.16810115e+01 -1.05234994e+01 1 -1.62413729e+01 7.25799603e+00 -1.75623326e+01 | -1.62413729e+01 7.25799603e+00 -1.75623326e+01 2 1.10844742e+01 9.08031443e+00 1.94574739e+01 | 1.10844742e+01 9.08031443e+00 1.94574739e+01 3 -5.66682218e+00 -4.65729893e+00 8.62835805e+00 | -5.66682218e+00 -4.65729893e+00 8.62835805e+00 4 1.08237209e+01 -1.16810115e+01 -1.05234994e+01 | 1.08237209e+01 -1.16810115e+01 -1.05234994e+01 5 -1.62413729e+01 7.25799603e+00 -1.75623326e+01 | -1.62413729e+01 7.25799603e+00 -1.75623326e+01 6 1.10844742e+01 9.08031443e+00 1.94574739e+01 | 1.10844742e+01 9.08031443e+00 1.94574739e+01 7 -5.66682218e+00 -4.65729893e+00 8.62835805e+00 | -5.66682218e+00 -4.65729893e+00 8.62835805e+00 8 1.08237209e+01 -1.16810115e+01 -1.05234994e+01 | 1.08237209e+01 -1.16810115e+01 -1.05234994e+01 9 -1.62413729e+01 7.25799603e+00 -1.75623326e+01 | -1.62413729e+01 7.25799603e+00 -1.75623326e+01 10 1.10844742e+01 9.08031443e+00 1.94574739e+01 | 1.10844742e+01 9.08031443e+00 1.94574739e+01 11 -5.66682218e+00 -4.65729893e+00 8.62835805e+00 | -5.66682218e+00 -4.65729893e+00 8.62835805e+00 12 1.08237209e+01 -1.16810115e+01 -1.05234994e+01 | 1.08237209e+01 -1.16810115e+01 -1.05234994e+01 13 -1.62413729e+01 7.25799603e+00 -1.75623326e+01 | -1.62413729e+01 7.25799603e+00 -1.75623326e+01 14 1.10844742e+01 9.08031443e+00 1.94574739e+01 | 1.10844742e+01 9.08031443e+00 1.94574739e+01 15 -5.66682218e+00 -4.65729893e+00 8.62835805e+00 | -5.66682218e+00 -4.65729893e+00 8.62835805e+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)) = -44.98729204403488 2^p V(r_1,...,r_N) = -44.98729204403485 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 1.10988256e+01 5.59192465e-01 -3.68294340e+00 | 1.10988256e+01 5.59192465e-01 -3.68294340e+00 1 3.37233642e+00 2.72370721e+01 -1.46797844e+01 | 3.37233642e+00 2.72370721e+01 -1.46797844e+01 2 -7.59726200e-01 -2.38991933e+01 2.22766747e+01 | -7.59726200e-01 -2.38991933e+01 2.22766747e+01 3 -1.37114359e+01 -3.89707131e+00 -3.91394695e+00 | -1.37114359e+01 -3.89707131e+00 -3.91394695e+00 4 1.10988256e+01 5.59192465e-01 -3.68294340e+00 | 1.10988256e+01 5.59192465e-01 -3.68294340e+00 5 3.37233642e+00 2.72370721e+01 -1.46797844e+01 | 3.37233642e+00 2.72370721e+01 -1.46797844e+01 6 -7.59726200e-01 -2.38991933e+01 2.22766747e+01 | -7.59726200e-01 -2.38991933e+01 2.22766747e+01 7 -1.37114359e+01 -3.89707131e+00 -3.91394695e+00 | -1.37114359e+01 -3.89707131e+00 -3.91394695e+00 8 1.10988256e+01 5.59192465e-01 -3.68294340e+00 | 1.10988256e+01 5.59192465e-01 -3.68294340e+00 9 3.37233642e+00 2.72370721e+01 -1.46797844e+01 | 3.37233642e+00 2.72370721e+01 -1.46797844e+01 10 -7.59726200e-01 -2.38991933e+01 2.22766747e+01 | -7.59726200e-01 -2.38991933e+01 2.22766747e+01 11 -1.37114359e+01 -3.89707131e+00 -3.91394695e+00 | -1.37114359e+01 -3.89707131e+00 -3.91394695e+00 12 1.10988256e+01 5.59192465e-01 -3.68294340e+00 | 1.10988256e+01 5.59192465e-01 -3.68294340e+00 13 3.37233642e+00 2.72370721e+01 -1.46797844e+01 | 3.37233642e+00 2.72370721e+01 -1.46797844e+01 14 -7.59726200e-01 -2.38991933e+01 2.22766747e+01 | -7.59726200e-01 -2.38991933e+01 2.22766747e+01 15 -1.37114359e+01 -3.89707131e+00 -3.91394695e+00 | -1.37114359e+01 -3.89707131e+00 -3.91394695e+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)) = -9.419647955200528 2^p V(r_1,...,r_N) = -9.419647955200514 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 -1.26994372e+01 2.11849561e+01 -2.12491289e+01 | -1.26994372e+01 2.11849561e+01 -2.12491289e+01 1 1.62064376e+01 -1.70591531e+01 -2.12442915e+01 | 1.62064376e+01 -1.70591531e+01 -2.12442915e+01 2 -2.96883597e+00 -9.58648029e+00 2.25392555e+01 | -2.96883597e+00 -9.58648029e+00 2.25392555e+01 3 -5.38164498e-01 5.46067734e+00 1.99541650e+01 | -5.38164498e-01 5.46067734e+00 1.99541650e+01 4 -1.26994372e+01 2.11849561e+01 -2.12491289e+01 | -1.26994372e+01 2.11849561e+01 -2.12491289e+01 5 1.62064376e+01 -1.70591531e+01 -2.12442915e+01 | 1.62064376e+01 -1.70591531e+01 -2.12442915e+01 6 -2.96883597e+00 -9.58648029e+00 2.25392555e+01 | -2.96883597e+00 -9.58648029e+00 2.25392555e+01 7 -5.38164498e-01 5.46067734e+00 1.99541650e+01 | -5.38164498e-01 5.46067734e+00 1.99541650e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -14.869632366441428 2^p V(r_1,...,r_N) = -14.869632366441493 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 -6.39192065e+00 -4.80080500e+00 5.28900425e+00 | -6.39192065e+00 -4.80080500e+00 5.28900425e+00 1 8.07569435e+00 7.14649705e-01 -3.89143272e+00 | 8.07569435e+00 7.14649705e-01 -3.89143272e+00 2 -3.60576123e+00 -6.45467755e+00 7.17247139e+00 | -3.60576123e+00 -6.45467755e+00 7.17247139e+00 3 1.92198754e+00 1.05408328e+01 -8.57004293e+00 | 1.92198754e+00 1.05408328e+01 -8.57004293e+00 4 -6.39192065e+00 -4.80080500e+00 5.28900425e+00 | -6.39192065e+00 -4.80080500e+00 5.28900425e+00 5 8.07569435e+00 7.14649705e-01 -3.89143272e+00 | 8.07569435e+00 7.14649705e-01 -3.89143272e+00 6 -3.60576123e+00 -6.45467755e+00 7.17247139e+00 | -3.60576123e+00 -6.45467755e+00 7.17247139e+00 7 1.92198754e+00 1.05408328e+01 -8.57004293e+00 | 1.92198754e+00 1.05408328e+01 -8.57004293e+00 8 -6.39192065e+00 -4.80080500e+00 5.28900425e+00 | -6.39192065e+00 -4.80080500e+00 5.28900425e+00 9 8.07569435e+00 7.14649705e-01 -3.89143272e+00 | 8.07569435e+00 7.14649705e-01 -3.89143272e+00 10 -3.60576123e+00 -6.45467755e+00 7.17247139e+00 | -3.60576123e+00 -6.45467755e+00 7.17247139e+00 11 1.92198754e+00 1.05408328e+01 -8.57004293e+00 | 1.92198754e+00 1.05408328e+01 -8.57004293e+00 12 -6.39192065e+00 -4.80080500e+00 5.28900425e+00 | -6.39192065e+00 -4.80080500e+00 5.28900425e+00 13 8.07569435e+00 7.14649705e-01 -3.89143272e+00 | 8.07569435e+00 7.14649705e-01 -3.89143272e+00 14 -3.60576123e+00 -6.45467755e+00 7.17247139e+00 | -3.60576123e+00 -6.45467755e+00 7.17247139e+00 15 1.92198754e+00 1.05408328e+01 -8.57004293e+00 | 1.92198754e+00 1.05408328e+01 -8.57004293e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -2.483589712348955 2^p V(r_1,...,r_N) = -2.483589712348968 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 3.85425599e+00 -1.40062059e+01 -1.05908944e+01 | 3.85425599e+00 -1.40062059e+01 -1.05908944e+01 1 1.85802360e+01 2.16341770e+01 -5.94209417e+01 | 1.85802360e+01 2.16341770e+01 -5.94209417e+01 2 5.99018289e+00 -2.41681417e+01 4.02374677e+01 | 5.99018289e+00 -2.41681417e+01 4.02374677e+01 3 -2.84246748e+01 1.65401706e+01 2.97743684e+01 | -2.84246748e+01 1.65401706e+01 2.97743684e+01 4 3.85425599e+00 -1.40062059e+01 -1.05908944e+01 | 3.85425599e+00 -1.40062059e+01 -1.05908944e+01 5 1.85802360e+01 2.16341770e+01 -5.94209417e+01 | 1.85802360e+01 2.16341770e+01 -5.94209417e+01 6 5.99018289e+00 -2.41681417e+01 4.02374677e+01 | 5.99018289e+00 -2.41681417e+01 4.02374677e+01 7 -2.84246748e+01 1.65401706e+01 2.97743684e+01 | -2.84246748e+01 1.65401706e+01 2.97743684e+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)) = -11.842881085015797 2^p V(r_1,...,r_N) = -11.8428810850158 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 -2.49519320e+00 -6.41462823e+00 -4.06505386e+00 | -2.49519320e+00 -6.41462823e+00 -4.06505386e+00 1 3.52375358e+00 6.33740887e+00 -7.00317585e+00 | 3.52375358e+00 6.33740887e+00 -7.00317585e+00 2 8.64047428e+00 -1.13591823e+01 3.91413143e+00 | 8.64047428e+00 -1.13591823e+01 3.91413143e+00 3 -9.66903466e+00 1.14364016e+01 7.15409829e+00 | -9.66903466e+00 1.14364016e+01 7.15409829e+00 4 -2.49519320e+00 -6.41462823e+00 -4.06505386e+00 | -2.49519320e+00 -6.41462823e+00 -4.06505386e+00 5 3.52375358e+00 6.33740887e+00 -7.00317585e+00 | 3.52375358e+00 6.33740887e+00 -7.00317585e+00 6 8.64047428e+00 -1.13591823e+01 3.91413143e+00 | 8.64047428e+00 -1.13591823e+01 3.91413143e+00 7 -9.66903466e+00 1.14364016e+01 7.15409829e+00 | -9.66903466e+00 1.14364016e+01 7.15409829e+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.