Model Extended KIM ID = === Verification check vc-periodicity-support start (2019-07-11 07:51:53) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_MEAM_LiyanageSeongGonHouze_2014_FeC__SM_652425777808_000 Supported species : C Fe 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)) = -157.24484272596956 2^p V(r_1,...,r_N) = -157.24484272596982 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 5.31407236e+00 -3.79775855e+00 1.78966628e+00 | 5.31407236e+00 -3.79775855e+00 1.78966628e+00 1 -6.05781333e+00 1.69272157e+00 -7.09733103e+00 | -6.05781333e+00 1.69272157e+00 -7.09733103e+00 2 -3.30440440e+00 -2.21524610e+00 2.19271557e+00 | -3.30440440e+00 -2.21524610e+00 2.19271557e+00 3 4.04814537e+00 4.32028308e+00 3.11494917e+00 | 4.04814537e+00 4.32028308e+00 3.11494917e+00 4 5.31407236e+00 -3.79775855e+00 1.78966628e+00 | 5.31407236e+00 -3.79775855e+00 1.78966628e+00 5 -6.05781333e+00 1.69272157e+00 -7.09733103e+00 | -6.05781333e+00 1.69272157e+00 -7.09733103e+00 6 -3.30440440e+00 -2.21524610e+00 2.19271557e+00 | -3.30440440e+00 -2.21524610e+00 2.19271557e+00 7 4.04814537e+00 4.32028308e+00 3.11494917e+00 | 4.04814537e+00 4.32028308e+00 3.11494917e+00 8 5.31407236e+00 -3.79775855e+00 1.78966628e+00 | 5.31407236e+00 -3.79775855e+00 1.78966628e+00 9 -6.05781333e+00 1.69272157e+00 -7.09733103e+00 | -6.05781333e+00 1.69272157e+00 -7.09733103e+00 10 -3.30440440e+00 -2.21524610e+00 2.19271557e+00 | -3.30440440e+00 -2.21524610e+00 2.19271557e+00 11 4.04814537e+00 4.32028308e+00 3.11494917e+00 | 4.04814537e+00 4.32028308e+00 3.11494917e+00 12 5.31407236e+00 -3.79775855e+00 1.78966628e+00 | 5.31407236e+00 -3.79775855e+00 1.78966628e+00 13 -6.05781333e+00 1.69272157e+00 -7.09733103e+00 | -6.05781333e+00 1.69272157e+00 -7.09733103e+00 14 -3.30440440e+00 -2.21524610e+00 2.19271557e+00 | -3.30440440e+00 -2.21524610e+00 2.19271557e+00 15 4.04814537e+00 4.32028308e+00 3.11494917e+00 | 4.04814537e+00 4.32028308e+00 3.11494917e+00 16 5.31407236e+00 -3.79775855e+00 1.78966628e+00 | 5.31407236e+00 -3.79775855e+00 1.78966628e+00 17 -6.05781333e+00 1.69272157e+00 -7.09733103e+00 | -6.05781333e+00 1.69272157e+00 -7.09733103e+00 18 -3.30440440e+00 -2.21524610e+00 2.19271557e+00 | -3.30440440e+00 -2.21524610e+00 2.19271557e+00 19 4.04814537e+00 4.32028308e+00 3.11494917e+00 | 4.04814537e+00 4.32028308e+00 3.11494917e+00 20 5.31407236e+00 -3.79775855e+00 1.78966628e+00 | 5.31407236e+00 -3.79775855e+00 1.78966628e+00 21 -6.05781333e+00 1.69272157e+00 -7.09733103e+00 | -6.05781333e+00 1.69272157e+00 -7.09733103e+00 22 -3.30440440e+00 -2.21524610e+00 2.19271557e+00 | -3.30440440e+00 -2.21524610e+00 2.19271557e+00 23 4.04814537e+00 4.32028308e+00 3.11494917e+00 | 4.04814537e+00 4.32028308e+00 3.11494917e+00 24 5.31407236e+00 -3.79775855e+00 1.78966628e+00 | 5.31407236e+00 -3.79775855e+00 1.78966628e+00 25 -6.05781333e+00 1.69272157e+00 -7.09733103e+00 | -6.05781333e+00 1.69272157e+00 -7.09733103e+00 26 -3.30440440e+00 -2.21524610e+00 2.19271557e+00 | -3.30440440e+00 -2.21524610e+00 2.19271557e+00 27 4.04814537e+00 4.32028308e+00 3.11494917e+00 | 4.04814537e+00 4.32028308e+00 3.11494917e+00 28 5.31407236e+00 -3.79775855e+00 1.78966628e+00 | 5.31407236e+00 -3.79775855e+00 1.78966628e+00 29 -6.05781333e+00 1.69272157e+00 -7.09733103e+00 | -6.05781333e+00 1.69272157e+00 -7.09733103e+00 30 -3.30440440e+00 -2.21524610e+00 2.19271557e+00 | -3.30440440e+00 -2.21524610e+00 2.19271557e+00 31 4.04814537e+00 4.32028308e+00 3.11494917e+00 | 4.04814537e+00 4.32028308e+00 3.11494917e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTF (Configuration in file "config-C-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -49.994596806577206 2^p V(r_1,...,r_N) = -49.99459680657715 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 1.71548503e+01 2.82867471e+01 -7.79057635e+00 | 1.71548503e+01 2.82867471e+01 -7.79057635e+00 1 -2.91642894e+01 -1.99928286e+01 -1.75217055e+01 | -2.91642894e+01 -1.99928286e+01 -1.75217055e+01 2 -4.47018998e+00 6.75443772e+00 5.51162573e+00 | -4.47018998e+00 6.75443772e+00 5.51162573e+00 3 1.64796291e+01 -1.50483563e+01 1.98006561e+01 | 1.64796291e+01 -1.50483563e+01 1.98006561e+01 4 1.71548503e+01 2.82867471e+01 -7.79057635e+00 | 1.71548503e+01 2.82867471e+01 -7.79057635e+00 5 -2.91642894e+01 -1.99928286e+01 -1.75217055e+01 | -2.91642894e+01 -1.99928286e+01 -1.75217055e+01 6 -4.47018998e+00 6.75443772e+00 5.51162573e+00 | -4.47018998e+00 6.75443772e+00 5.51162573e+00 7 1.64796291e+01 -1.50483563e+01 1.98006561e+01 | 1.64796291e+01 -1.50483563e+01 1.98006561e+01 8 1.71548503e+01 2.82867471e+01 -7.79057635e+00 | 1.71548503e+01 2.82867471e+01 -7.79057635e+00 9 -2.91642894e+01 -1.99928286e+01 -1.75217055e+01 | -2.91642894e+01 -1.99928286e+01 -1.75217055e+01 10 -4.47018998e+00 6.75443772e+00 5.51162573e+00 | -4.47018998e+00 6.75443772e+00 5.51162573e+00 11 1.64796291e+01 -1.50483563e+01 1.98006561e+01 | 1.64796291e+01 -1.50483563e+01 1.98006561e+01 12 1.71548503e+01 2.82867471e+01 -7.79057635e+00 | 1.71548503e+01 2.82867471e+01 -7.79057635e+00 13 -2.91642894e+01 -1.99928286e+01 -1.75217055e+01 | -2.91642894e+01 -1.99928286e+01 -1.75217055e+01 14 -4.47018998e+00 6.75443772e+00 5.51162573e+00 | -4.47018998e+00 6.75443772e+00 5.51162573e+00 15 1.64796291e+01 -1.50483563e+01 1.98006561e+01 | 1.64796291e+01 -1.50483563e+01 1.98006561e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -61.4753975596279 2^p V(r_1,...,r_N) = -61.47539755962792 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 -1.22557844e+01 -1.45359677e+01 3.84323810e+00 | -1.22557844e+01 -1.45359677e+01 3.84323810e+00 1 1.67140263e+01 1.56930569e+01 9.59635304e+00 | 1.67140263e+01 1.56930569e+01 9.59635304e+00 2 7.30283416e+00 -1.38850645e+01 -4.53111917e+00 | 7.30283416e+00 -1.38850645e+01 -4.53111917e+00 3 -1.17610760e+01 1.27279753e+01 -8.90847196e+00 | -1.17610760e+01 1.27279753e+01 -8.90847196e+00 4 -1.22557844e+01 -1.45359677e+01 3.84323810e+00 | -1.22557844e+01 -1.45359677e+01 3.84323810e+00 5 1.67140263e+01 1.56930569e+01 9.59635304e+00 | 1.67140263e+01 1.56930569e+01 9.59635304e+00 6 7.30283416e+00 -1.38850645e+01 -4.53111917e+00 | 7.30283416e+00 -1.38850645e+01 -4.53111917e+00 7 -1.17610760e+01 1.27279753e+01 -8.90847196e+00 | -1.17610760e+01 1.27279753e+01 -8.90847196e+00 8 -1.22557844e+01 -1.45359677e+01 3.84323810e+00 | -1.22557844e+01 -1.45359677e+01 3.84323810e+00 9 1.67140263e+01 1.56930569e+01 9.59635304e+00 | 1.67140263e+01 1.56930569e+01 9.59635304e+00 10 7.30283416e+00 -1.38850645e+01 -4.53111917e+00 | 7.30283416e+00 -1.38850645e+01 -4.53111917e+00 11 -1.17610760e+01 1.27279753e+01 -8.90847196e+00 | -1.17610760e+01 1.27279753e+01 -8.90847196e+00 12 -1.22557844e+01 -1.45359677e+01 3.84323810e+00 | -1.22557844e+01 -1.45359677e+01 3.84323810e+00 13 1.67140263e+01 1.56930569e+01 9.59635304e+00 | 1.67140263e+01 1.56930569e+01 9.59635304e+00 14 7.30283416e+00 -1.38850645e+01 -4.53111917e+00 | 7.30283416e+00 -1.38850645e+01 -4.53111917e+00 15 -1.17610760e+01 1.27279753e+01 -8.90847196e+00 | -1.17610760e+01 1.27279753e+01 -8.90847196e+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)) = -36.23748991413817 2^p V(r_1,...,r_N) = -36.23748991413819 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 1.45355398e+00 2.27317911e+00 9.18475526e-01 | 1.45355398e+00 2.27317911e+00 9.18475526e-01 1 -1.65254712e+00 -3.30636926e+00 2.99589717e+00 | -1.65254712e+00 -3.30636926e+00 2.99589717e+00 2 -2.73837514e+00 5.28945589e+00 -2.31906435e+00 | -2.73837514e+00 5.28945589e+00 -2.31906435e+00 3 2.93736828e+00 -4.25626574e+00 -1.59530835e+00 | 2.93736828e+00 -4.25626574e+00 -1.59530835e+00 4 1.45355398e+00 2.27317911e+00 9.18475526e-01 | 1.45355398e+00 2.27317911e+00 9.18475526e-01 5 -1.65254712e+00 -3.30636926e+00 2.99589717e+00 | -1.65254712e+00 -3.30636926e+00 2.99589717e+00 6 -2.73837514e+00 5.28945589e+00 -2.31906435e+00 | -2.73837514e+00 5.28945589e+00 -2.31906435e+00 7 2.93736828e+00 -4.25626574e+00 -1.59530835e+00 | 2.93736828e+00 -4.25626574e+00 -1.59530835e+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)) = -59.39231294778188 2^p V(r_1,...,r_N) = -59.392312947781825 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 -4.79349805e+00 -6.56581463e+00 -6.55453042e+00 | -4.79349805e+00 -6.56581463e+00 -6.55453042e+00 1 1.55685050e+01 2.03655275e+01 -2.01888541e+01 | 1.55685050e+01 2.03655275e+01 -2.01888541e+01 2 7.73551729e+00 -1.52818704e+01 6.38544311e+00 | 7.73551729e+00 -1.52818704e+01 6.38544311e+00 3 -1.85105243e+01 1.48215748e+00 2.03579414e+01 | -1.85105243e+01 1.48215748e+00 2.03579414e+01 4 -4.79349805e+00 -6.56581463e+00 -6.55453042e+00 | -4.79349805e+00 -6.56581463e+00 -6.55453042e+00 5 1.55685050e+01 2.03655275e+01 -2.01888541e+01 | 1.55685050e+01 2.03655275e+01 -2.01888541e+01 6 7.73551729e+00 -1.52818704e+01 6.38544311e+00 | 7.73551729e+00 -1.52818704e+01 6.38544311e+00 7 -1.85105243e+01 1.48215748e+00 2.03579414e+01 | -1.85105243e+01 1.48215748e+00 2.03579414e+01 8 -4.79349805e+00 -6.56581463e+00 -6.55453042e+00 | -4.79349805e+00 -6.56581463e+00 -6.55453042e+00 9 1.55685050e+01 2.03655275e+01 -2.01888541e+01 | 1.55685050e+01 2.03655275e+01 -2.01888541e+01 10 7.73551729e+00 -1.52818704e+01 6.38544311e+00 | 7.73551729e+00 -1.52818704e+01 6.38544311e+00 11 -1.85105243e+01 1.48215748e+00 2.03579414e+01 | -1.85105243e+01 1.48215748e+00 2.03579414e+01 12 -4.79349805e+00 -6.56581463e+00 -6.55453042e+00 | -4.79349805e+00 -6.56581463e+00 -6.55453042e+00 13 1.55685050e+01 2.03655275e+01 -2.01888541e+01 | 1.55685050e+01 2.03655275e+01 -2.01888541e+01 14 7.73551729e+00 -1.52818704e+01 6.38544311e+00 | 7.73551729e+00 -1.52818704e+01 6.38544311e+00 15 -1.85105243e+01 1.48215748e+00 2.03579414e+01 | -1.85105243e+01 1.48215748e+00 2.03579414e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -32.752180835652624 2^p V(r_1,...,r_N) = -32.7521808356526 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 -1.31042784e+01 5.05081883e+00 -8.17862936e+00 | -1.31042784e+01 5.05081883e+00 -8.17862936e+00 1 8.10550593e+00 -4.96156183e+00 -1.45743632e+00 | 8.10550593e+00 -4.96156183e+00 -1.45743632e+00 2 1.10750659e+01 3.35485172e+00 6.75264426e+00 | 1.10750659e+01 3.35485172e+00 6.75264426e+00 3 -6.07629334e+00 -3.44410872e+00 2.88342141e+00 | -6.07629334e+00 -3.44410872e+00 2.88342141e+00 4 -1.31042784e+01 5.05081883e+00 -8.17862936e+00 | -1.31042784e+01 5.05081883e+00 -8.17862936e+00 5 8.10550593e+00 -4.96156183e+00 -1.45743632e+00 | 8.10550593e+00 -4.96156183e+00 -1.45743632e+00 6 1.10750659e+01 3.35485172e+00 6.75264426e+00 | 1.10750659e+01 3.35485172e+00 6.75264426e+00 7 -6.07629334e+00 -3.44410872e+00 2.88342141e+00 | -6.07629334e+00 -3.44410872e+00 2.88342141e+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)) = -23.104578514348987 2^p V(r_1,...,r_N) = -23.104578514348965 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 -1.05450169e+01 -1.30163066e+01 -5.75637657e+00 | -1.05450169e+01 -1.30163066e+01 -5.75637657e+00 1 6.93853145e+00 1.15132968e+01 -4.09365937e+00 | 6.93853145e+00 1.15132968e+01 -4.09365937e+00 2 3.26050196e+01 -2.47691487e+01 5.74786104e+00 | 3.26050196e+01 -2.47691487e+01 5.74786104e+00 3 -2.89985342e+01 2.62721586e+01 4.10217490e+00 | -2.89985342e+01 2.62721586e+01 4.10217490e+00 4 -1.05450169e+01 -1.30163066e+01 -5.75637657e+00 | -1.05450169e+01 -1.30163066e+01 -5.75637657e+00 5 6.93853145e+00 1.15132968e+01 -4.09365937e+00 | 6.93853145e+00 1.15132968e+01 -4.09365937e+00 6 3.26050196e+01 -2.47691487e+01 5.74786104e+00 | 3.26050196e+01 -2.47691487e+01 5.74786104e+00 7 -2.89985342e+01 2.62721586e+01 4.10217490e+00 | -2.89985342e+01 2.62721586e+01 4.10217490e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTT (Configuration in file "config-Fe-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 278.6338643298472 2^p V(r_1,...,r_N) = 278.6338643298478 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 2.97608274e+01 -7.43069468e+01 9.27332546e+01 | 2.97608274e+01 -7.43069468e+01 9.27332546e+01 1 -4.00743846e+01 1.89472858e+01 -3.37544359e+01 | -4.00743846e+01 1.89472858e+01 -3.37544359e+01 2 -3.05350847e+01 -2.59739220e+01 -1.47405520e+01 | -3.05350847e+01 -2.59739220e+01 -1.47405520e+01 3 4.08486419e+01 8.13335830e+01 -4.42382667e+01 | 4.08486419e+01 8.13335830e+01 -4.42382667e+01 4 2.97608274e+01 -7.43069468e+01 9.27332546e+01 | 2.97608274e+01 -7.43069468e+01 9.27332546e+01 5 -4.00743846e+01 1.89472858e+01 -3.37544359e+01 | -4.00743846e+01 1.89472858e+01 -3.37544359e+01 6 -3.05350847e+01 -2.59739220e+01 -1.47405520e+01 | -3.05350847e+01 -2.59739220e+01 -1.47405520e+01 7 4.08486419e+01 8.13335830e+01 -4.42382667e+01 | 4.08486419e+01 8.13335830e+01 -4.42382667e+01 8 2.97608274e+01 -7.43069468e+01 9.27332546e+01 | 2.97608274e+01 -7.43069468e+01 9.27332546e+01 9 -4.00743846e+01 1.89472858e+01 -3.37544359e+01 | -4.00743846e+01 1.89472858e+01 -3.37544359e+01 10 -3.05350847e+01 -2.59739220e+01 -1.47405520e+01 | -3.05350847e+01 -2.59739220e+01 -1.47405520e+01 11 4.08486419e+01 8.13335830e+01 -4.42382667e+01 | 4.08486419e+01 8.13335830e+01 -4.42382667e+01 12 2.97608274e+01 -7.43069468e+01 9.27332546e+01 | 2.97608274e+01 -7.43069468e+01 9.27332546e+01 13 -4.00743846e+01 1.89472858e+01 -3.37544359e+01 | -4.00743846e+01 1.89472858e+01 -3.37544359e+01 14 -3.05350847e+01 -2.59739220e+01 -1.47405520e+01 | -3.05350847e+01 -2.59739220e+01 -1.47405520e+01 15 4.08486419e+01 8.13335830e+01 -4.42382667e+01 | 4.08486419e+01 8.13335830e+01 -4.42382667e+01 16 2.97608274e+01 -7.43069468e+01 9.27332546e+01 | 2.97608274e+01 -7.43069468e+01 9.27332546e+01 17 -4.00743846e+01 1.89472858e+01 -3.37544359e+01 | -4.00743846e+01 1.89472858e+01 -3.37544359e+01 18 -3.05350847e+01 -2.59739220e+01 -1.47405520e+01 | -3.05350847e+01 -2.59739220e+01 -1.47405520e+01 19 4.08486419e+01 8.13335830e+01 -4.42382667e+01 | 4.08486419e+01 8.13335830e+01 -4.42382667e+01 20 2.97608274e+01 -7.43069468e+01 9.27332546e+01 | 2.97608274e+01 -7.43069468e+01 9.27332546e+01 21 -4.00743846e+01 1.89472858e+01 -3.37544359e+01 | -4.00743846e+01 1.89472858e+01 -3.37544359e+01 22 -3.05350847e+01 -2.59739220e+01 -1.47405520e+01 | -3.05350847e+01 -2.59739220e+01 -1.47405520e+01 23 4.08486419e+01 8.13335830e+01 -4.42382667e+01 | 4.08486419e+01 8.13335830e+01 -4.42382667e+01 24 2.97608274e+01 -7.43069468e+01 9.27332546e+01 | 2.97608274e+01 -7.43069468e+01 9.27332546e+01 25 -4.00743846e+01 1.89472858e+01 -3.37544359e+01 | -4.00743846e+01 1.89472858e+01 -3.37544359e+01 26 -3.05350847e+01 -2.59739220e+01 -1.47405520e+01 | -3.05350847e+01 -2.59739220e+01 -1.47405520e+01 27 4.08486419e+01 8.13335830e+01 -4.42382667e+01 | 4.08486419e+01 8.13335830e+01 -4.42382667e+01 28 2.97608274e+01 -7.43069468e+01 9.27332546e+01 | 2.97608274e+01 -7.43069468e+01 9.27332546e+01 29 -4.00743846e+01 1.89472858e+01 -3.37544359e+01 | -4.00743846e+01 1.89472858e+01 -3.37544359e+01 30 -3.05350847e+01 -2.59739220e+01 -1.47405520e+01 | -3.05350847e+01 -2.59739220e+01 -1.47405520e+01 31 4.08486419e+01 8.13335830e+01 -4.42382667e+01 | 4.08486419e+01 8.13335830e+01 -4.42382667e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTF (Configuration in file "config-Fe-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 146.41293295088954 2^p V(r_1,...,r_N) = 146.4129329508894 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 -5.59134468e+00 3.57198447e+01 -5.34065252e+01 | -5.59134468e+00 3.57198447e+01 -5.34065252e+01 1 -5.20165190e+01 -4.26498855e+01 -1.08076370e+02 | -5.20165190e+01 -4.26498855e+01 -1.08076370e+02 2 -3.05013271e+00 5.46516182e+01 7.40177033e+01 | -3.05013271e+00 5.46516182e+01 7.40177033e+01 3 6.06579964e+01 -4.77215774e+01 8.74651914e+01 | 6.06579964e+01 -4.77215774e+01 8.74651914e+01 4 -5.59134468e+00 3.57198447e+01 -5.34065252e+01 | -5.59134468e+00 3.57198447e+01 -5.34065252e+01 5 -5.20165190e+01 -4.26498855e+01 -1.08076370e+02 | -5.20165190e+01 -4.26498855e+01 -1.08076370e+02 6 -3.05013271e+00 5.46516182e+01 7.40177033e+01 | -3.05013271e+00 5.46516182e+01 7.40177033e+01 7 6.06579964e+01 -4.77215774e+01 8.74651914e+01 | 6.06579964e+01 -4.77215774e+01 8.74651914e+01 8 -5.59134468e+00 3.57198447e+01 -5.34065252e+01 | -5.59134468e+00 3.57198447e+01 -5.34065252e+01 9 -5.20165190e+01 -4.26498855e+01 -1.08076370e+02 | -5.20165190e+01 -4.26498855e+01 -1.08076370e+02 10 -3.05013271e+00 5.46516182e+01 7.40177033e+01 | -3.05013271e+00 5.46516182e+01 7.40177033e+01 11 6.06579964e+01 -4.77215774e+01 8.74651914e+01 | 6.06579964e+01 -4.77215774e+01 8.74651914e+01 12 -5.59134468e+00 3.57198447e+01 -5.34065252e+01 | -5.59134468e+00 3.57198447e+01 -5.34065252e+01 13 -5.20165190e+01 -4.26498855e+01 -1.08076370e+02 | -5.20165190e+01 -4.26498855e+01 -1.08076370e+02 14 -3.05013271e+00 5.46516182e+01 7.40177033e+01 | -3.05013271e+00 5.46516182e+01 7.40177033e+01 15 6.06579964e+01 -4.77215774e+01 8.74651914e+01 | 6.06579964e+01 -4.77215774e+01 8.74651914e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFT (Configuration in file "config-Fe-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 51.44366744303323 2^p V(r_1,...,r_N) = 51.44366744303325 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 -4.84184745e+00 -3.14799995e+01 -1.46131456e+01 | -4.84184745e+00 -3.14799995e+01 -1.46131456e+01 1 6.75092178e+00 3.69371893e+01 2.13141648e+01 | 6.75092178e+00 3.69371893e+01 2.13141648e+01 2 -3.52299674e+01 -6.21259875e+01 -3.22380191e+00 | -3.52299674e+01 -6.21259875e+01 -3.22380191e+00 3 3.33208931e+01 5.66687978e+01 -3.47721728e+00 | 3.33208931e+01 5.66687978e+01 -3.47721728e+00 4 -4.84184745e+00 -3.14799995e+01 -1.46131456e+01 | -4.84184745e+00 -3.14799995e+01 -1.46131456e+01 5 6.75092178e+00 3.69371893e+01 2.13141648e+01 | 6.75092178e+00 3.69371893e+01 2.13141648e+01 6 -3.52299674e+01 -6.21259875e+01 -3.22380191e+00 | -3.52299674e+01 -6.21259875e+01 -3.22380191e+00 7 3.33208931e+01 5.66687978e+01 -3.47721728e+00 | 3.33208931e+01 5.66687978e+01 -3.47721728e+00 8 -4.84184745e+00 -3.14799995e+01 -1.46131456e+01 | -4.84184745e+00 -3.14799995e+01 -1.46131456e+01 9 6.75092178e+00 3.69371893e+01 2.13141648e+01 | 6.75092178e+00 3.69371893e+01 2.13141648e+01 10 -3.52299674e+01 -6.21259875e+01 -3.22380191e+00 | -3.52299674e+01 -6.21259875e+01 -3.22380191e+00 11 3.33208931e+01 5.66687978e+01 -3.47721728e+00 | 3.33208931e+01 5.66687978e+01 -3.47721728e+00 12 -4.84184745e+00 -3.14799995e+01 -1.46131456e+01 | -4.84184745e+00 -3.14799995e+01 -1.46131456e+01 13 6.75092178e+00 3.69371893e+01 2.13141648e+01 | 6.75092178e+00 3.69371893e+01 2.13141648e+01 14 -3.52299674e+01 -6.21259875e+01 -3.22380191e+00 | -3.52299674e+01 -6.21259875e+01 -3.22380191e+00 15 3.33208931e+01 5.66687978e+01 -3.47721728e+00 | 3.33208931e+01 5.66687978e+01 -3.47721728e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFF (Configuration in file "config-Fe-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 114.2171907300386 2^p V(r_1,...,r_N) = 114.21719073003858 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 1.09701175e+01 -1.29634560e+02 -1.44899127e+02 | 1.09701175e+01 -1.29634560e+02 -1.44899127e+02 1 4.15758408e+00 3.80010794e+01 -3.95150063e+01 | 4.15758408e+00 3.80010794e+01 -3.95150063e+01 2 -4.48388077e+01 -6.15595217e+01 4.91796514e+01 | -4.48388077e+01 -6.15595217e+01 4.91796514e+01 3 2.97111061e+01 1.53193002e+02 1.35234482e+02 | 2.97111061e+01 1.53193002e+02 1.35234482e+02 4 1.09701175e+01 -1.29634560e+02 -1.44899127e+02 | 1.09701175e+01 -1.29634560e+02 -1.44899127e+02 5 4.15758408e+00 3.80010794e+01 -3.95150063e+01 | 4.15758408e+00 3.80010794e+01 -3.95150063e+01 6 -4.48388077e+01 -6.15595217e+01 4.91796514e+01 | -4.48388077e+01 -6.15595217e+01 4.91796514e+01 7 2.97111061e+01 1.53193002e+02 1.35234482e+02 | 2.97111061e+01 1.53193002e+02 1.35234482e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTT (Configuration in file "config-Fe-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 45.38936485258114 2^p V(r_1,...,r_N) = 45.389364852581075 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 -3.89280230e+01 5.01278507e+01 1.17305901e+01 | -3.89280230e+01 5.01278507e+01 1.17305901e+01 1 3.70779122e+01 -4.89538773e+01 -1.99151572e+01 | 3.70779122e+01 -4.89538773e+01 -1.99151572e+01 2 1.90607279e+01 3.03457421e+01 3.05833413e+01 | 1.90607279e+01 3.03457421e+01 3.05833413e+01 3 -1.72106171e+01 -3.15197155e+01 -2.23987742e+01 | -1.72106171e+01 -3.15197155e+01 -2.23987742e+01 4 -3.89280230e+01 5.01278507e+01 1.17305901e+01 | -3.89280230e+01 5.01278507e+01 1.17305901e+01 5 3.70779122e+01 -4.89538773e+01 -1.99151572e+01 | 3.70779122e+01 -4.89538773e+01 -1.99151572e+01 6 1.90607279e+01 3.03457421e+01 3.05833413e+01 | 1.90607279e+01 3.03457421e+01 3.05833413e+01 7 -1.72106171e+01 -3.15197155e+01 -2.23987742e+01 | -1.72106171e+01 -3.15197155e+01 -2.23987742e+01 8 -3.89280230e+01 5.01278507e+01 1.17305901e+01 | -3.89280230e+01 5.01278507e+01 1.17305901e+01 9 3.70779122e+01 -4.89538773e+01 -1.99151572e+01 | 3.70779122e+01 -4.89538773e+01 -1.99151572e+01 10 1.90607279e+01 3.03457421e+01 3.05833413e+01 | 1.90607279e+01 3.03457421e+01 3.05833413e+01 11 -1.72106171e+01 -3.15197155e+01 -2.23987742e+01 | -1.72106171e+01 -3.15197155e+01 -2.23987742e+01 12 -3.89280230e+01 5.01278507e+01 1.17305901e+01 | -3.89280230e+01 5.01278507e+01 1.17305901e+01 13 3.70779122e+01 -4.89538773e+01 -1.99151572e+01 | 3.70779122e+01 -4.89538773e+01 -1.99151572e+01 14 1.90607279e+01 3.03457421e+01 3.05833413e+01 | 1.90607279e+01 3.03457421e+01 3.05833413e+01 15 -1.72106171e+01 -3.15197155e+01 -2.23987742e+01 | -1.72106171e+01 -3.15197155e+01 -2.23987742e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTF (Configuration in file "config-Fe-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 28.780588275805542 2^p V(r_1,...,r_N) = 28.780588275805492 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 -1.85613775e+01 -8.98457261e+00 -1.40513652e+01 | -1.85613775e+01 -8.98457261e+00 -1.40513652e+01 1 4.91884251e+01 4.87652070e+00 -4.58946168e+01 | 4.91884251e+01 4.87652070e+00 -4.58946168e+01 2 4.01553279e+01 1.31203594e+01 1.87225163e+01 | 4.01553279e+01 1.31203594e+01 1.87225163e+01 3 -7.07823755e+01 -9.01230752e+00 4.12234656e+01 | -7.07823755e+01 -9.01230752e+00 4.12234656e+01 4 -1.85613775e+01 -8.98457261e+00 -1.40513652e+01 | -1.85613775e+01 -8.98457261e+00 -1.40513652e+01 5 4.91884251e+01 4.87652070e+00 -4.58946168e+01 | 4.91884251e+01 4.87652070e+00 -4.58946168e+01 6 4.01553279e+01 1.31203594e+01 1.87225163e+01 | 4.01553279e+01 1.31203594e+01 1.87225163e+01 7 -7.07823755e+01 -9.01230752e+00 4.12234656e+01 | -7.07823755e+01 -9.01230752e+00 4.12234656e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FFT (Configuration in file "config-Fe-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 42.348021305630816 2^p V(r_1,...,r_N) = 42.34802130563082 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 -6.00019258e+01 -3.11101834e+01 -2.86778191e+01 | -6.00019258e+01 -3.11101834e+01 -2.86778191e+01 1 4.63570327e+01 3.28015338e+01 -8.67311238e+00 | 4.63570327e+01 3.28015338e+01 -8.67311238e+00 2 6.25194751e+01 -4.74387981e+01 3.06985605e+01 | 6.25194751e+01 -4.74387981e+01 3.06985605e+01 3 -4.88745820e+01 4.57474477e+01 6.65237094e+00 | -4.88745820e+01 4.57474477e+01 6.65237094e+00 4 -6.00019258e+01 -3.11101834e+01 -2.86778191e+01 | -6.00019258e+01 -3.11101834e+01 -2.86778191e+01 5 4.63570327e+01 3.28015338e+01 -8.67311238e+00 | 4.63570327e+01 3.28015338e+01 -8.67311238e+00 6 6.25194751e+01 -4.74387981e+01 3.06985605e+01 | 6.25194751e+01 -4.74387981e+01 3.06985605e+01 7 -4.88745820e+01 4.57474477e+01 6.65237094e+00 | -4.88745820e+01 4.57474477e+01 6.65237094e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = TTT (Configuration in file "config-CFe-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)) = -64.72939660229183 2^p V(r_1,...,r_N) = -64.72939660229183 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 -2.69538251e+01 -3.27302271e+01 -1.11058888e+01 | -2.69538251e+01 -3.27302271e+01 -1.11058888e+01 1 2.47570534e+01 3.11207475e+01 -9.22225113e+00 | 2.47570534e+01 3.11207475e+01 -9.22225113e+00 2 8.31663569e+00 -8.38539979e+00 7.37215545e+00 | 8.31663569e+00 -8.38539979e+00 7.37215545e+00 3 -6.11986404e+00 9.99487932e+00 1.29559845e+01 | -6.11986404e+00 9.99487932e+00 1.29559845e+01 4 -2.69538251e+01 -3.27302271e+01 -1.11058888e+01 | -2.69538251e+01 -3.27302271e+01 -1.11058888e+01 5 2.47570534e+01 3.11207475e+01 -9.22225113e+00 | 2.47570534e+01 3.11207475e+01 -9.22225113e+00 6 8.31663569e+00 -8.38539979e+00 7.37215545e+00 | 8.31663569e+00 -8.38539979e+00 7.37215545e+00 7 -6.11986404e+00 9.99487932e+00 1.29559845e+01 | -6.11986404e+00 9.99487932e+00 1.29559845e+01 8 -2.69538251e+01 -3.27302271e+01 -1.11058888e+01 | -2.69538251e+01 -3.27302271e+01 -1.11058888e+01 9 2.47570534e+01 3.11207475e+01 -9.22225113e+00 | 2.47570534e+01 3.11207475e+01 -9.22225113e+00 10 8.31663569e+00 -8.38539979e+00 7.37215545e+00 | 8.31663569e+00 -8.38539979e+00 7.37215545e+00 11 -6.11986404e+00 9.99487932e+00 1.29559845e+01 | -6.11986404e+00 9.99487932e+00 1.29559845e+01 12 -2.69538251e+01 -3.27302271e+01 -1.11058888e+01 | -2.69538251e+01 -3.27302271e+01 -1.11058888e+01 13 2.47570534e+01 3.11207475e+01 -9.22225113e+00 | 2.47570534e+01 3.11207475e+01 -9.22225113e+00 14 8.31663569e+00 -8.38539979e+00 7.37215545e+00 | 8.31663569e+00 -8.38539979e+00 7.37215545e+00 15 -6.11986404e+00 9.99487932e+00 1.29559845e+01 | -6.11986404e+00 9.99487932e+00 1.29559845e+01 16 -2.69538251e+01 -3.27302271e+01 -1.11058888e+01 | -2.69538251e+01 -3.27302271e+01 -1.11058888e+01 17 2.47570534e+01 3.11207475e+01 -9.22225113e+00 | 2.47570534e+01 3.11207475e+01 -9.22225113e+00 18 8.31663569e+00 -8.38539979e+00 7.37215545e+00 | 8.31663569e+00 -8.38539979e+00 7.37215545e+00 19 -6.11986404e+00 9.99487932e+00 1.29559845e+01 | -6.11986404e+00 9.99487932e+00 1.29559845e+01 20 -2.69538251e+01 -3.27302271e+01 -1.11058888e+01 | -2.69538251e+01 -3.27302271e+01 -1.11058888e+01 21 2.47570534e+01 3.11207475e+01 -9.22225113e+00 | 2.47570534e+01 3.11207475e+01 -9.22225113e+00 22 8.31663569e+00 -8.38539979e+00 7.37215545e+00 | 8.31663569e+00 -8.38539979e+00 7.37215545e+00 23 -6.11986404e+00 9.99487932e+00 1.29559845e+01 | -6.11986404e+00 9.99487932e+00 1.29559845e+01 24 -2.69538251e+01 -3.27302271e+01 -1.11058888e+01 | -2.69538251e+01 -3.27302271e+01 -1.11058888e+01 25 2.47570534e+01 3.11207475e+01 -9.22225113e+00 | 2.47570534e+01 3.11207475e+01 -9.22225113e+00 26 8.31663569e+00 -8.38539979e+00 7.37215545e+00 | 8.31663569e+00 -8.38539979e+00 7.37215545e+00 27 -6.11986404e+00 9.99487932e+00 1.29559845e+01 | -6.11986404e+00 9.99487932e+00 1.29559845e+01 28 -2.69538251e+01 -3.27302271e+01 -1.11058888e+01 | -2.69538251e+01 -3.27302271e+01 -1.11058888e+01 29 2.47570534e+01 3.11207475e+01 -9.22225113e+00 | 2.47570534e+01 3.11207475e+01 -9.22225113e+00 30 8.31663569e+00 -8.38539979e+00 7.37215545e+00 | 8.31663569e+00 -8.38539979e+00 7.37215545e+00 31 -6.11986404e+00 9.99487932e+00 1.29559845e+01 | -6.11986404e+00 9.99487932e+00 1.29559845e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = TTF (Configuration in file "config-CFe-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -57.58929776973875 2^p V(r_1,...,r_N) = -57.589297769738735 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 4.57481052e+00 -5.29792005e+00 -3.36221883e+00 | 4.57481052e+00 -5.29792005e+00 -3.36221883e+00 1 -5.12512376e+00 3.85084890e+00 -3.11298552e+00 | -5.12512376e+00 3.85084890e+00 -3.11298552e+00 2 -7.33062771e+00 -2.70591202e+00 2.70398987e+00 | -7.33062771e+00 -2.70591202e+00 2.70398987e+00 3 7.88094095e+00 4.15298317e+00 3.77121448e+00 | 7.88094095e+00 4.15298317e+00 3.77121448e+00 4 4.57481052e+00 -5.29792005e+00 -3.36221883e+00 | 4.57481052e+00 -5.29792005e+00 -3.36221883e+00 5 -5.12512376e+00 3.85084890e+00 -3.11298552e+00 | -5.12512376e+00 3.85084890e+00 -3.11298552e+00 6 -7.33062771e+00 -2.70591202e+00 2.70398987e+00 | -7.33062771e+00 -2.70591202e+00 2.70398987e+00 7 7.88094095e+00 4.15298317e+00 3.77121448e+00 | 7.88094095e+00 4.15298317e+00 3.77121448e+00 8 4.57481052e+00 -5.29792005e+00 -3.36221883e+00 | 4.57481052e+00 -5.29792005e+00 -3.36221883e+00 9 -5.12512376e+00 3.85084890e+00 -3.11298552e+00 | -5.12512376e+00 3.85084890e+00 -3.11298552e+00 10 -7.33062771e+00 -2.70591202e+00 2.70398987e+00 | -7.33062771e+00 -2.70591202e+00 2.70398987e+00 11 7.88094095e+00 4.15298317e+00 3.77121448e+00 | 7.88094095e+00 4.15298317e+00 3.77121448e+00 12 4.57481052e+00 -5.29792005e+00 -3.36221883e+00 | 4.57481052e+00 -5.29792005e+00 -3.36221883e+00 13 -5.12512376e+00 3.85084890e+00 -3.11298552e+00 | -5.12512376e+00 3.85084890e+00 -3.11298552e+00 14 -7.33062771e+00 -2.70591202e+00 2.70398987e+00 | -7.33062771e+00 -2.70591202e+00 2.70398987e+00 15 7.88094095e+00 4.15298317e+00 3.77121448e+00 | 7.88094095e+00 4.15298317e+00 3.77121448e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = TFT (Configuration in file "config-CFe-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)) = -66.50650132275958 2^p V(r_1,...,r_N) = -66.50650132275956 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 -4.70238468e+00 -7.43723250e+00 -7.94060415e-01 | -4.70238468e+00 -7.43723250e+00 -7.94060415e-01 1 -1.32027047e+00 9.81631933e+00 2.98183576e+00 | -1.32027047e+00 9.81631933e+00 2.98183576e+00 2 1.67633548e+00 -2.92360692e+00 1.14736782e+00 | 1.67633548e+00 -2.92360692e+00 1.14736782e+00 3 4.34631967e+00 5.44520088e-01 -3.33514317e+00 | 4.34631967e+00 5.44520088e-01 -3.33514317e+00 4 -4.70238468e+00 -7.43723250e+00 -7.94060415e-01 | -4.70238468e+00 -7.43723250e+00 -7.94060415e-01 5 -1.32027047e+00 9.81631933e+00 2.98183576e+00 | -1.32027047e+00 9.81631933e+00 2.98183576e+00 6 1.67633548e+00 -2.92360692e+00 1.14736782e+00 | 1.67633548e+00 -2.92360692e+00 1.14736782e+00 7 4.34631967e+00 5.44520088e-01 -3.33514317e+00 | 4.34631967e+00 5.44520088e-01 -3.33514317e+00 8 -4.70238468e+00 -7.43723250e+00 -7.94060415e-01 | -4.70238468e+00 -7.43723250e+00 -7.94060415e-01 9 -1.32027047e+00 9.81631933e+00 2.98183576e+00 | -1.32027047e+00 9.81631933e+00 2.98183576e+00 10 1.67633548e+00 -2.92360692e+00 1.14736782e+00 | 1.67633548e+00 -2.92360692e+00 1.14736782e+00 11 4.34631967e+00 5.44520088e-01 -3.33514317e+00 | 4.34631967e+00 5.44520088e-01 -3.33514317e+00 12 -4.70238468e+00 -7.43723250e+00 -7.94060415e-01 | -4.70238468e+00 -7.43723250e+00 -7.94060415e-01 13 -1.32027047e+00 9.81631933e+00 2.98183576e+00 | -1.32027047e+00 9.81631933e+00 2.98183576e+00 14 1.67633548e+00 -2.92360692e+00 1.14736782e+00 | 1.67633548e+00 -2.92360692e+00 1.14736782e+00 15 4.34631967e+00 5.44520088e-01 -3.33514317e+00 | 4.34631967e+00 5.44520088e-01 -3.33514317e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = TFF (Configuration in file "config-CFe-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)) = -20.370192834636057 2^p V(r_1,...,r_N) = -20.37019283463606 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 -1.36928621e+01 -1.19343218e+01 -2.88094586e+01 | -1.36928621e+01 -1.19343218e+01 -2.88094586e+01 1 9.63134401e+00 8.61369737e+00 -7.84938852e+00 | 9.63134401e+00 8.61369737e+00 -7.84938852e+00 2 -2.31030683e+00 -1.00301739e+01 1.67487679e+01 | -2.31030683e+00 -1.00301739e+01 1.67487679e+01 3 6.37182492e+00 1.33507983e+01 1.99100792e+01 | 6.37182492e+00 1.33507983e+01 1.99100792e+01 4 -1.36928621e+01 -1.19343218e+01 -2.88094586e+01 | -1.36928621e+01 -1.19343218e+01 -2.88094586e+01 5 9.63134401e+00 8.61369737e+00 -7.84938852e+00 | 9.63134401e+00 8.61369737e+00 -7.84938852e+00 6 -2.31030683e+00 -1.00301739e+01 1.67487679e+01 | -2.31030683e+00 -1.00301739e+01 1.67487679e+01 7 6.37182492e+00 1.33507983e+01 1.99100792e+01 | 6.37182492e+00 1.33507983e+01 1.99100792e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = FTT (Configuration in file "config-CFe-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)) = -35.25668233797073 2^p V(r_1,...,r_N) = -35.25668233797075 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 -2.37099178e+00 4.31296392e-01 3.17809617e+00 | -2.37099178e+00 4.31296392e-01 3.17809617e+00 1 5.15628371e-01 1.87394352e+00 1.40710122e+00 | 5.15628371e-01 1.87394352e+00 1.40710122e+00 2 3.84152634e+01 2.81921449e+01 3.97711360e+00 | 3.84152634e+01 2.81921449e+01 3.97711360e+00 3 -3.65599000e+01 -3.04973848e+01 -8.56231099e+00 | -3.65599000e+01 -3.04973848e+01 -8.56231099e+00 4 -2.37099178e+00 4.31296392e-01 3.17809617e+00 | -2.37099178e+00 4.31296392e-01 3.17809617e+00 5 5.15628371e-01 1.87394352e+00 1.40710122e+00 | 5.15628371e-01 1.87394352e+00 1.40710122e+00 6 3.84152634e+01 2.81921449e+01 3.97711360e+00 | 3.84152634e+01 2.81921449e+01 3.97711360e+00 7 -3.65599000e+01 -3.04973848e+01 -8.56231099e+00 | -3.65599000e+01 -3.04973848e+01 -8.56231099e+00 8 -2.37099178e+00 4.31296392e-01 3.17809617e+00 | -2.37099178e+00 4.31296392e-01 3.17809617e+00 9 5.15628371e-01 1.87394352e+00 1.40710122e+00 | 5.15628371e-01 1.87394352e+00 1.40710122e+00 10 3.84152634e+01 2.81921449e+01 3.97711360e+00 | 3.84152634e+01 2.81921449e+01 3.97711360e+00 11 -3.65599000e+01 -3.04973848e+01 -8.56231099e+00 | -3.65599000e+01 -3.04973848e+01 -8.56231099e+00 12 -2.37099178e+00 4.31296392e-01 3.17809617e+00 | -2.37099178e+00 4.31296392e-01 3.17809617e+00 13 5.15628371e-01 1.87394352e+00 1.40710122e+00 | 5.15628371e-01 1.87394352e+00 1.40710122e+00 14 3.84152634e+01 2.81921449e+01 3.97711360e+00 | 3.84152634e+01 2.81921449e+01 3.97711360e+00 15 -3.65599000e+01 -3.04973848e+01 -8.56231099e+00 | -3.65599000e+01 -3.04973848e+01 -8.56231099e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = FTF (Configuration in file "config-CFe-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)) = -24.257669352795787 2^p V(r_1,...,r_N) = -24.257669352795784 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 -4.26249683e+00 -1.70823411e-01 -1.28513993e+01 | -4.26249683e+00 -1.70823411e-01 -1.28513993e+01 1 1.14857037e+01 -9.53904056e-01 -1.93727177e+01 | 1.14857037e+01 -9.53904056e-01 -1.93727177e+01 2 1.50161406e+01 -7.99914145e+00 1.16089052e+01 | 1.50161406e+01 -7.99914145e+00 1.16089052e+01 3 -2.22393474e+01 9.12386891e+00 2.06152118e+01 | -2.22393474e+01 9.12386891e+00 2.06152118e+01 4 -4.26249683e+00 -1.70823411e-01 -1.28513993e+01 | -4.26249683e+00 -1.70823411e-01 -1.28513993e+01 5 1.14857037e+01 -9.53904056e-01 -1.93727177e+01 | 1.14857037e+01 -9.53904056e-01 -1.93727177e+01 6 1.50161406e+01 -7.99914145e+00 1.16089052e+01 | 1.50161406e+01 -7.99914145e+00 1.16089052e+01 7 -2.22393474e+01 9.12386891e+00 2.06152118e+01 | -2.22393474e+01 9.12386891e+00 2.06152118e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = FFT (Configuration in file "config-CFe-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)) = -31.41690417437271 2^p V(r_1,...,r_N) = -31.416904174372707 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 -3.48669060e+00 -2.69392744e-01 7.97340854e-01 | -3.48669060e+00 -2.69392744e-01 7.97340854e-01 1 4.48080954e+00 5.04737815e+00 -1.42025769e+00 | 4.48080954e+00 5.04737815e+00 -1.42025769e+00 2 1.03865139e+01 -9.92648803e+00 -3.23144337e+00 | 1.03865139e+01 -9.92648803e+00 -3.23144337e+00 3 -1.13806329e+01 5.14850262e+00 3.85436021e+00 | -1.13806329e+01 5.14850262e+00 3.85436021e+00 4 -3.48669060e+00 -2.69392744e-01 7.97340854e-01 | -3.48669060e+00 -2.69392744e-01 7.97340854e-01 5 4.48080954e+00 5.04737815e+00 -1.42025769e+00 | 4.48080954e+00 5.04737815e+00 -1.42025769e+00 6 1.03865139e+01 -9.92648803e+00 -3.23144337e+00 | 1.03865139e+01 -9.92648803e+00 -3.23144337e+00 7 -1.13806329e+01 5.14850262e+00 3.85436021e+00 | -1.13806329e+01 5.14850262e+00 3.85436021e+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. === Verification check vc-periodicity-support end (2019-07-11 07:53:04) ===