!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_QuinticClampedSpline_Kim_2021_PtAu__MO_463728687265_000 Supported species : Au Pt random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TTT (Configuration in file "config-Au-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)) = 947.0833803809236 2^p V(r_1,...,r_N) = 947.0833803809189 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 6.89561787e+01 -1.08264379e+02 -2.39916924e+01 | 6.89561787e+01 -1.08264379e+02 -2.39916924e+01 1 -1.27876727e+02 8.66331266e+01 -1.52588031e+01 | -1.27876727e+02 8.66331266e+01 -1.52588031e+01 2 7.23770655e+00 -1.86424128e+01 -2.18934390e+01 | 7.23770655e+00 -1.86424128e+01 -2.18934390e+01 3 5.16828422e+01 4.02736652e+01 6.11439345e+01 | 5.16828422e+01 4.02736652e+01 6.11439345e+01 4 6.89561787e+01 -1.08264379e+02 -2.39916924e+01 | 6.89561787e+01 -1.08264379e+02 -2.39916924e+01 5 -1.27876727e+02 8.66331266e+01 -1.52588031e+01 | -1.27876727e+02 8.66331266e+01 -1.52588031e+01 6 7.23770655e+00 -1.86424128e+01 -2.18934390e+01 | 7.23770655e+00 -1.86424128e+01 -2.18934390e+01 7 5.16828422e+01 4.02736652e+01 6.11439345e+01 | 5.16828422e+01 4.02736652e+01 6.11439345e+01 8 6.89561787e+01 -1.08264379e+02 -2.39916924e+01 | 6.89561787e+01 -1.08264379e+02 -2.39916924e+01 9 -1.27876727e+02 8.66331266e+01 -1.52588031e+01 | -1.27876727e+02 8.66331266e+01 -1.52588031e+01 10 7.23770655e+00 -1.86424128e+01 -2.18934390e+01 | 7.23770655e+00 -1.86424128e+01 -2.18934390e+01 11 5.16828422e+01 4.02736652e+01 6.11439345e+01 | 5.16828422e+01 4.02736652e+01 6.11439345e+01 12 6.89561787e+01 -1.08264379e+02 -2.39916924e+01 | 6.89561787e+01 -1.08264379e+02 -2.39916924e+01 13 -1.27876727e+02 8.66331266e+01 -1.52588031e+01 | -1.27876727e+02 8.66331266e+01 -1.52588031e+01 14 7.23770655e+00 -1.86424128e+01 -2.18934390e+01 | 7.23770655e+00 -1.86424128e+01 -2.18934390e+01 15 5.16828422e+01 4.02736652e+01 6.11439345e+01 | 5.16828422e+01 4.02736652e+01 6.11439345e+01 16 6.89561787e+01 -1.08264379e+02 -2.39916924e+01 | 6.89561787e+01 -1.08264379e+02 -2.39916924e+01 17 -1.27876727e+02 8.66331266e+01 -1.52588031e+01 | -1.27876727e+02 8.66331266e+01 -1.52588031e+01 18 7.23770655e+00 -1.86424128e+01 -2.18934390e+01 | 7.23770655e+00 -1.86424128e+01 -2.18934390e+01 19 5.16828422e+01 4.02736652e+01 6.11439345e+01 | 5.16828422e+01 4.02736652e+01 6.11439345e+01 20 6.89561787e+01 -1.08264379e+02 -2.39916924e+01 | 6.89561787e+01 -1.08264379e+02 -2.39916924e+01 21 -1.27876727e+02 8.66331266e+01 -1.52588031e+01 | -1.27876727e+02 8.66331266e+01 -1.52588031e+01 22 7.23770655e+00 -1.86424128e+01 -2.18934390e+01 | 7.23770655e+00 -1.86424128e+01 -2.18934390e+01 23 5.16828422e+01 4.02736652e+01 6.11439345e+01 | 5.16828422e+01 4.02736652e+01 6.11439345e+01 24 6.89561787e+01 -1.08264379e+02 -2.39916924e+01 | 6.89561787e+01 -1.08264379e+02 -2.39916924e+01 25 -1.27876727e+02 8.66331266e+01 -1.52588031e+01 | -1.27876727e+02 8.66331266e+01 -1.52588031e+01 26 7.23770655e+00 -1.86424128e+01 -2.18934390e+01 | 7.23770655e+00 -1.86424128e+01 -2.18934390e+01 27 5.16828422e+01 4.02736652e+01 6.11439345e+01 | 5.16828422e+01 4.02736652e+01 6.11439345e+01 28 6.89561787e+01 -1.08264379e+02 -2.39916924e+01 | 6.89561787e+01 -1.08264379e+02 -2.39916924e+01 29 -1.27876727e+02 8.66331266e+01 -1.52588031e+01 | -1.27876727e+02 8.66331266e+01 -1.52588031e+01 30 7.23770655e+00 -1.86424128e+01 -2.18934390e+01 | 7.23770655e+00 -1.86424128e+01 -2.18934390e+01 31 5.16828422e+01 4.02736652e+01 6.11439345e+01 | 5.16828422e+01 4.02736652e+01 6.11439345e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TTF (Configuration in file "config-Au-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)) = 426.50917563521176 2^p V(r_1,...,r_N) = 426.5091756352129 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 2.82576982e+01 -4.64042773e+01 -1.05679448e+02 | 2.82576982e+01 -4.64042773e+01 -1.05679448e+02 1 1.50963349e+01 6.01859381e+01 -1.14371842e+02 | 1.50963349e+01 6.01859381e+01 -1.14371842e+02 2 2.51666883e+01 -8.28357140e+01 1.15289768e+02 | 2.51666883e+01 -8.28357140e+01 1.15289768e+02 3 -6.85207214e+01 6.90540532e+01 1.04761522e+02 | -6.85207214e+01 6.90540532e+01 1.04761522e+02 4 2.82576982e+01 -4.64042773e+01 -1.05679448e+02 | 2.82576982e+01 -4.64042773e+01 -1.05679448e+02 5 1.50963349e+01 6.01859381e+01 -1.14371842e+02 | 1.50963349e+01 6.01859381e+01 -1.14371842e+02 6 2.51666883e+01 -8.28357140e+01 1.15289768e+02 | 2.51666883e+01 -8.28357140e+01 1.15289768e+02 7 -6.85207214e+01 6.90540532e+01 1.04761522e+02 | -6.85207214e+01 6.90540532e+01 1.04761522e+02 8 2.82576982e+01 -4.64042773e+01 -1.05679448e+02 | 2.82576982e+01 -4.64042773e+01 -1.05679448e+02 9 1.50963349e+01 6.01859381e+01 -1.14371842e+02 | 1.50963349e+01 6.01859381e+01 -1.14371842e+02 10 2.51666883e+01 -8.28357140e+01 1.15289768e+02 | 2.51666883e+01 -8.28357140e+01 1.15289768e+02 11 -6.85207214e+01 6.90540532e+01 1.04761522e+02 | -6.85207214e+01 6.90540532e+01 1.04761522e+02 12 2.82576982e+01 -4.64042773e+01 -1.05679448e+02 | 2.82576982e+01 -4.64042773e+01 -1.05679448e+02 13 1.50963349e+01 6.01859381e+01 -1.14371842e+02 | 1.50963349e+01 6.01859381e+01 -1.14371842e+02 14 2.51666883e+01 -8.28357140e+01 1.15289768e+02 | 2.51666883e+01 -8.28357140e+01 1.15289768e+02 15 -6.85207214e+01 6.90540532e+01 1.04761522e+02 | -6.85207214e+01 6.90540532e+01 1.04761522e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TFT (Configuration in file "config-Au-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)) = 382.4664842043986 2^p V(r_1,...,r_N) = 382.46648420439845 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 2.42373392e+01 -1.24380466e+02 8.01731074e+01 | 2.42373392e+01 -1.24380466e+02 8.01731074e+01 1 -3.67710752e+01 8.10611743e+01 -1.83892625e+01 | -3.67710752e+01 8.10611743e+01 -1.83892625e+01 2 -2.77315662e+01 -9.58822824e+01 -2.84104131e+00 | -2.77315662e+01 -9.58822824e+01 -2.84104131e+00 3 4.02653022e+01 1.39201574e+02 -5.89428035e+01 | 4.02653022e+01 1.39201574e+02 -5.89428035e+01 4 2.42373392e+01 -1.24380466e+02 8.01731074e+01 | 2.42373392e+01 -1.24380466e+02 8.01731074e+01 5 -3.67710752e+01 8.10611743e+01 -1.83892625e+01 | -3.67710752e+01 8.10611743e+01 -1.83892625e+01 6 -2.77315662e+01 -9.58822824e+01 -2.84104131e+00 | -2.77315662e+01 -9.58822824e+01 -2.84104131e+00 7 4.02653022e+01 1.39201574e+02 -5.89428035e+01 | 4.02653022e+01 1.39201574e+02 -5.89428035e+01 8 2.42373392e+01 -1.24380466e+02 8.01731074e+01 | 2.42373392e+01 -1.24380466e+02 8.01731074e+01 9 -3.67710752e+01 8.10611743e+01 -1.83892625e+01 | -3.67710752e+01 8.10611743e+01 -1.83892625e+01 10 -2.77315662e+01 -9.58822824e+01 -2.84104131e+00 | -2.77315662e+01 -9.58822824e+01 -2.84104131e+00 11 4.02653022e+01 1.39201574e+02 -5.89428035e+01 | 4.02653022e+01 1.39201574e+02 -5.89428035e+01 12 2.42373392e+01 -1.24380466e+02 8.01731074e+01 | 2.42373392e+01 -1.24380466e+02 8.01731074e+01 13 -3.67710752e+01 8.10611743e+01 -1.83892625e+01 | -3.67710752e+01 8.10611743e+01 -1.83892625e+01 14 -2.77315662e+01 -9.58822824e+01 -2.84104131e+00 | -2.77315662e+01 -9.58822824e+01 -2.84104131e+00 15 4.02653022e+01 1.39201574e+02 -5.89428035e+01 | 4.02653022e+01 1.39201574e+02 -5.89428035e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TFF (Configuration in file "config-Au-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)) = 182.55043877092365 2^p V(r_1,...,r_N) = 182.55043877092356 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 -4.25617645e+00 -9.20827934e+01 -7.39385247e+01 | -4.25617645e+00 -9.20827934e+01 -7.39385247e+01 1 5.38111016e+01 1.02093350e+02 -1.32372029e+02 | 5.38111016e+01 1.02093350e+02 -1.32372029e+02 2 4.00768272e+01 -1.16195144e+02 9.56306760e+01 | 4.00768272e+01 -1.16195144e+02 9.56306760e+01 3 -8.96317523e+01 1.06184587e+02 1.10679878e+02 | -8.96317523e+01 1.06184587e+02 1.10679878e+02 4 -4.25617645e+00 -9.20827934e+01 -7.39385247e+01 | -4.25617645e+00 -9.20827934e+01 -7.39385247e+01 5 5.38111016e+01 1.02093350e+02 -1.32372029e+02 | 5.38111016e+01 1.02093350e+02 -1.32372029e+02 6 4.00768272e+01 -1.16195144e+02 9.56306760e+01 | 4.00768272e+01 -1.16195144e+02 9.56306760e+01 7 -8.96317523e+01 1.06184587e+02 1.10679878e+02 | -8.96317523e+01 1.06184587e+02 1.10679878e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = FTT (Configuration in file "config-Au-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)) = 335.6203004660585 2^p V(r_1,...,r_N) = 335.62030046605906 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.52340357e+01 -4.20888549e+01 -5.51869663e+01 | -7.52340357e+01 -4.20888549e+01 -5.51869663e+01 1 7.23209016e+01 -4.00328065e+01 -5.83291545e+01 | 7.23209016e+01 -4.00328065e+01 -5.83291545e+01 2 7.48541535e+01 5.64259086e+01 6.80914963e+01 | 7.48541535e+01 5.64259086e+01 6.80914963e+01 3 -7.19410194e+01 2.56957528e+01 4.54246245e+01 | -7.19410194e+01 2.56957528e+01 4.54246245e+01 4 -7.52340357e+01 -4.20888549e+01 -5.51869663e+01 | -7.52340357e+01 -4.20888549e+01 -5.51869663e+01 5 7.23209016e+01 -4.00328065e+01 -5.83291545e+01 | 7.23209016e+01 -4.00328065e+01 -5.83291545e+01 6 7.48541535e+01 5.64259086e+01 6.80914963e+01 | 7.48541535e+01 5.64259086e+01 6.80914963e+01 7 -7.19410194e+01 2.56957528e+01 4.54246245e+01 | -7.19410194e+01 2.56957528e+01 4.54246245e+01 8 -7.52340357e+01 -4.20888549e+01 -5.51869663e+01 | -7.52340357e+01 -4.20888549e+01 -5.51869663e+01 9 7.23209016e+01 -4.00328065e+01 -5.83291545e+01 | 7.23209016e+01 -4.00328065e+01 -5.83291545e+01 10 7.48541535e+01 5.64259086e+01 6.80914963e+01 | 7.48541535e+01 5.64259086e+01 6.80914963e+01 11 -7.19410194e+01 2.56957528e+01 4.54246245e+01 | -7.19410194e+01 2.56957528e+01 4.54246245e+01 12 -7.52340357e+01 -4.20888549e+01 -5.51869663e+01 | -7.52340357e+01 -4.20888549e+01 -5.51869663e+01 13 7.23209016e+01 -4.00328065e+01 -5.83291545e+01 | 7.23209016e+01 -4.00328065e+01 -5.83291545e+01 14 7.48541535e+01 5.64259086e+01 6.80914963e+01 | 7.48541535e+01 5.64259086e+01 6.80914963e+01 15 -7.19410194e+01 2.56957528e+01 4.54246245e+01 | -7.19410194e+01 2.56957528e+01 4.54246245e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = FTF (Configuration in file "config-Au-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)) = 123.3843957355537 2^p V(r_1,...,r_N) = 123.38439573555355 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.42304549e+01 6.05416176e+01 -3.23171121e+01 | -9.42304549e+01 6.05416176e+01 -3.23171121e+01 1 8.04551601e+01 -1.05337541e+02 -1.15773074e+02 | 8.04551601e+01 -1.05337541e+02 -1.15773074e+02 2 6.13833045e+01 5.98273569e+01 8.01183996e+01 | 6.13833045e+01 5.98273569e+01 8.01183996e+01 3 -4.76080097e+01 -1.50314338e+01 6.79717864e+01 | -4.76080097e+01 -1.50314338e+01 6.79717864e+01 4 -9.42304549e+01 6.05416176e+01 -3.23171121e+01 | -9.42304549e+01 6.05416176e+01 -3.23171121e+01 5 8.04551601e+01 -1.05337541e+02 -1.15773074e+02 | 8.04551601e+01 -1.05337541e+02 -1.15773074e+02 6 6.13833045e+01 5.98273569e+01 8.01183996e+01 | 6.13833045e+01 5.98273569e+01 8.01183996e+01 7 -4.76080097e+01 -1.50314338e+01 6.79717864e+01 | -4.76080097e+01 -1.50314338e+01 6.79717864e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = FFT (Configuration in file "config-Au-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)) = 175.44552826025216 2^p V(r_1,...,r_N) = 175.44552826025205 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 -8.03778605e+01 -1.32606553e+02 8.37363855e+01 | -8.03778605e+01 -1.32606553e+02 8.37363855e+01 1 1.24326773e+02 7.62796297e+01 1.05096552e+02 | 1.24326773e+02 7.62796297e+01 1.05096552e+02 2 5.53027107e+01 -7.62085816e+01 -4.36612151e+01 | 5.53027107e+01 -7.62085816e+01 -4.36612151e+01 3 -9.92516227e+01 1.32535505e+02 -1.45171722e+02 | -9.92516227e+01 1.32535505e+02 -1.45171722e+02 4 -8.03778605e+01 -1.32606553e+02 8.37363855e+01 | -8.03778605e+01 -1.32606553e+02 8.37363855e+01 5 1.24326773e+02 7.62796297e+01 1.05096552e+02 | 1.24326773e+02 7.62796297e+01 1.05096552e+02 6 5.53027107e+01 -7.62085816e+01 -4.36612151e+01 | 5.53027107e+01 -7.62085816e+01 -4.36612151e+01 7 -9.92516227e+01 1.32535505e+02 -1.45171722e+02 | -9.92516227e+01 1.32535505e+02 -1.45171722e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TTT (Configuration in file "config-Pt-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)) = -31.727094132177832 2^p V(r_1,...,r_N) = -31.727094132178063 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 -4.36140830e+00 -4.90807748e+00 1.13353516e+01 | -4.36140830e+00 -4.90807748e+00 1.13353516e+01 1 -5.58040554e+00 -4.38036345e+00 1.91249094e+01 | -5.58040554e+00 -4.38036345e+00 1.91249094e+01 2 8.86067756e+00 1.97911199e+00 -1.36401741e+01 | 8.86067756e+00 1.97911199e+00 -1.36401741e+01 3 1.08113628e+00 7.30932894e+00 -1.68200869e+01 | 1.08113628e+00 7.30932894e+00 -1.68200869e+01 4 -4.36140830e+00 -4.90807748e+00 1.13353516e+01 | -4.36140830e+00 -4.90807748e+00 1.13353516e+01 5 -5.58040554e+00 -4.38036345e+00 1.91249094e+01 | -5.58040554e+00 -4.38036345e+00 1.91249094e+01 6 8.86067756e+00 1.97911199e+00 -1.36401741e+01 | 8.86067756e+00 1.97911199e+00 -1.36401741e+01 7 1.08113628e+00 7.30932894e+00 -1.68200869e+01 | 1.08113628e+00 7.30932894e+00 -1.68200869e+01 8 -4.36140830e+00 -4.90807748e+00 1.13353516e+01 | -4.36140830e+00 -4.90807748e+00 1.13353516e+01 9 -5.58040554e+00 -4.38036345e+00 1.91249094e+01 | -5.58040554e+00 -4.38036345e+00 1.91249094e+01 10 8.86067756e+00 1.97911199e+00 -1.36401741e+01 | 8.86067756e+00 1.97911199e+00 -1.36401741e+01 11 1.08113628e+00 7.30932894e+00 -1.68200869e+01 | 1.08113628e+00 7.30932894e+00 -1.68200869e+01 12 -4.36140830e+00 -4.90807748e+00 1.13353516e+01 | -4.36140830e+00 -4.90807748e+00 1.13353516e+01 13 -5.58040554e+00 -4.38036345e+00 1.91249094e+01 | -5.58040554e+00 -4.38036345e+00 1.91249094e+01 14 8.86067756e+00 1.97911199e+00 -1.36401741e+01 | 8.86067756e+00 1.97911199e+00 -1.36401741e+01 15 1.08113628e+00 7.30932894e+00 -1.68200869e+01 | 1.08113628e+00 7.30932894e+00 -1.68200869e+01 16 -4.36140830e+00 -4.90807748e+00 1.13353516e+01 | -4.36140830e+00 -4.90807748e+00 1.13353516e+01 17 -5.58040554e+00 -4.38036345e+00 1.91249094e+01 | -5.58040554e+00 -4.38036345e+00 1.91249094e+01 18 8.86067756e+00 1.97911199e+00 -1.36401741e+01 | 8.86067756e+00 1.97911199e+00 -1.36401741e+01 19 1.08113628e+00 7.30932894e+00 -1.68200869e+01 | 1.08113628e+00 7.30932894e+00 -1.68200869e+01 20 -4.36140830e+00 -4.90807748e+00 1.13353516e+01 | -4.36140830e+00 -4.90807748e+00 1.13353516e+01 21 -5.58040554e+00 -4.38036345e+00 1.91249094e+01 | -5.58040554e+00 -4.38036345e+00 1.91249094e+01 22 8.86067756e+00 1.97911199e+00 -1.36401741e+01 | 8.86067756e+00 1.97911199e+00 -1.36401741e+01 23 1.08113628e+00 7.30932894e+00 -1.68200869e+01 | 1.08113628e+00 7.30932894e+00 -1.68200869e+01 24 -4.36140830e+00 -4.90807748e+00 1.13353516e+01 | -4.36140830e+00 -4.90807748e+00 1.13353516e+01 25 -5.58040554e+00 -4.38036345e+00 1.91249094e+01 | -5.58040554e+00 -4.38036345e+00 1.91249094e+01 26 8.86067756e+00 1.97911199e+00 -1.36401741e+01 | 8.86067756e+00 1.97911199e+00 -1.36401741e+01 27 1.08113628e+00 7.30932894e+00 -1.68200869e+01 | 1.08113628e+00 7.30932894e+00 -1.68200869e+01 28 -4.36140830e+00 -4.90807748e+00 1.13353516e+01 | -4.36140830e+00 -4.90807748e+00 1.13353516e+01 29 -5.58040554e+00 -4.38036345e+00 1.91249094e+01 | -5.58040554e+00 -4.38036345e+00 1.91249094e+01 30 8.86067756e+00 1.97911199e+00 -1.36401741e+01 | 8.86067756e+00 1.97911199e+00 -1.36401741e+01 31 1.08113628e+00 7.30932894e+00 -1.68200869e+01 | 1.08113628e+00 7.30932894e+00 -1.68200869e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TTF (Configuration in file "config-Pt-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)) = 6.3045219218774315 2^p V(r_1,...,r_N) = 6.304521921877439 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 -1.11530909e+01 -1.30101388e+01 -1.78166715e+01 | -1.11530909e+01 -1.30101388e+01 -1.78166715e+01 1 8.16342436e+00 7.64881665e+00 -1.87719455e+01 | 8.16342436e+00 7.64881665e+00 -1.87719455e+01 2 -1.03664635e+01 2.38868372e+00 1.75119866e+01 | -1.03664635e+01 2.38868372e+00 1.75119866e+01 3 1.33561300e+01 2.97263839e+00 1.90766303e+01 | 1.33561300e+01 2.97263839e+00 1.90766303e+01 4 -1.11530909e+01 -1.30101388e+01 -1.78166715e+01 | -1.11530909e+01 -1.30101388e+01 -1.78166715e+01 5 8.16342436e+00 7.64881665e+00 -1.87719455e+01 | 8.16342436e+00 7.64881665e+00 -1.87719455e+01 6 -1.03664635e+01 2.38868372e+00 1.75119866e+01 | -1.03664635e+01 2.38868372e+00 1.75119866e+01 7 1.33561300e+01 2.97263839e+00 1.90766303e+01 | 1.33561300e+01 2.97263839e+00 1.90766303e+01 8 -1.11530909e+01 -1.30101388e+01 -1.78166715e+01 | -1.11530909e+01 -1.30101388e+01 -1.78166715e+01 9 8.16342436e+00 7.64881665e+00 -1.87719455e+01 | 8.16342436e+00 7.64881665e+00 -1.87719455e+01 10 -1.03664635e+01 2.38868372e+00 1.75119866e+01 | -1.03664635e+01 2.38868372e+00 1.75119866e+01 11 1.33561300e+01 2.97263839e+00 1.90766303e+01 | 1.33561300e+01 2.97263839e+00 1.90766303e+01 12 -1.11530909e+01 -1.30101388e+01 -1.78166715e+01 | -1.11530909e+01 -1.30101388e+01 -1.78166715e+01 13 8.16342436e+00 7.64881665e+00 -1.87719455e+01 | 8.16342436e+00 7.64881665e+00 -1.87719455e+01 14 -1.03664635e+01 2.38868372e+00 1.75119866e+01 | -1.03664635e+01 2.38868372e+00 1.75119866e+01 15 1.33561300e+01 2.97263839e+00 1.90766303e+01 | 1.33561300e+01 2.97263839e+00 1.90766303e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TFT (Configuration in file "config-Pt-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)) = -1.1104707166042513 2^p V(r_1,...,r_N) = -1.1104707166042056 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 -3.57353096e+00 -2.09703470e+01 1.27456615e+00 | -3.57353096e+00 -2.09703470e+01 1.27456615e+00 1 3.67637839e+00 1.93232965e+01 3.89505307e+00 | 3.67637839e+00 1.93232965e+01 3.89505307e+00 2 4.04145872e+00 -2.01992343e+01 -5.42524252e-01 | 4.04145872e+00 -2.01992343e+01 -5.42524252e-01 3 -4.14430616e+00 2.18462848e+01 -4.62709497e+00 | -4.14430616e+00 2.18462848e+01 -4.62709497e+00 4 -3.57353096e+00 -2.09703470e+01 1.27456615e+00 | -3.57353096e+00 -2.09703470e+01 1.27456615e+00 5 3.67637839e+00 1.93232965e+01 3.89505307e+00 | 3.67637839e+00 1.93232965e+01 3.89505307e+00 6 4.04145872e+00 -2.01992343e+01 -5.42524252e-01 | 4.04145872e+00 -2.01992343e+01 -5.42524252e-01 7 -4.14430616e+00 2.18462848e+01 -4.62709497e+00 | -4.14430616e+00 2.18462848e+01 -4.62709497e+00 8 -3.57353096e+00 -2.09703470e+01 1.27456615e+00 | -3.57353096e+00 -2.09703470e+01 1.27456615e+00 9 3.67637839e+00 1.93232965e+01 3.89505307e+00 | 3.67637839e+00 1.93232965e+01 3.89505307e+00 10 4.04145872e+00 -2.01992343e+01 -5.42524252e-01 | 4.04145872e+00 -2.01992343e+01 -5.42524252e-01 11 -4.14430616e+00 2.18462848e+01 -4.62709497e+00 | -4.14430616e+00 2.18462848e+01 -4.62709497e+00 12 -3.57353096e+00 -2.09703470e+01 1.27456615e+00 | -3.57353096e+00 -2.09703470e+01 1.27456615e+00 13 3.67637839e+00 1.93232965e+01 3.89505307e+00 | 3.67637839e+00 1.93232965e+01 3.89505307e+00 14 4.04145872e+00 -2.01992343e+01 -5.42524252e-01 | 4.04145872e+00 -2.01992343e+01 -5.42524252e-01 15 -4.14430616e+00 2.18462848e+01 -4.62709497e+00 | -4.14430616e+00 2.18462848e+01 -4.62709497e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TFF (Configuration in file "config-Pt-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)) = 15.812229799474483 2^p V(r_1,...,r_N) = 15.812229799474485 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 -5.30316171e+00 -2.69086791e+01 -2.77882312e+01 | -5.30316171e+00 -2.69086791e+01 -2.77882312e+01 1 -4.28952284e+00 2.64189375e+01 -2.67135684e+01 | -4.28952284e+00 2.64189375e+01 -2.67135684e+01 2 2.87867682e+00 -2.60098895e+01 2.69801395e+01 | 2.87867682e+00 -2.60098895e+01 2.69801395e+01 3 6.71400774e+00 2.64996311e+01 2.75216601e+01 | 6.71400774e+00 2.64996311e+01 2.75216601e+01 4 -5.30316171e+00 -2.69086791e+01 -2.77882312e+01 | -5.30316171e+00 -2.69086791e+01 -2.77882312e+01 5 -4.28952284e+00 2.64189375e+01 -2.67135684e+01 | -4.28952284e+00 2.64189375e+01 -2.67135684e+01 6 2.87867682e+00 -2.60098895e+01 2.69801395e+01 | 2.87867682e+00 -2.60098895e+01 2.69801395e+01 7 6.71400774e+00 2.64996311e+01 2.75216601e+01 | 6.71400774e+00 2.64996311e+01 2.75216601e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = FTT (Configuration in file "config-Pt-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)) = 8.487534685480918 2^p V(r_1,...,r_N) = 8.487534685480973 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 -2.37102697e+01 -2.73066498e+00 -7.37320748e+00 | -2.37102697e+01 -2.73066498e+00 -7.37320748e+00 1 2.27509891e+01 3.60733542e+00 -7.29333408e+00 | 2.27509891e+01 3.60733542e+00 -7.29333408e+00 2 2.34710466e+01 -2.91861839e+00 8.07578221e+00 | 2.34710466e+01 -2.91861839e+00 8.07578221e+00 3 -2.25117660e+01 2.04194795e+00 6.59075934e+00 | -2.25117660e+01 2.04194795e+00 6.59075934e+00 4 -2.37102697e+01 -2.73066498e+00 -7.37320748e+00 | -2.37102697e+01 -2.73066498e+00 -7.37320748e+00 5 2.27509891e+01 3.60733542e+00 -7.29333408e+00 | 2.27509891e+01 3.60733542e+00 -7.29333408e+00 6 2.34710466e+01 -2.91861839e+00 8.07578221e+00 | 2.34710466e+01 -2.91861839e+00 8.07578221e+00 7 -2.25117660e+01 2.04194795e+00 6.59075934e+00 | -2.25117660e+01 2.04194795e+00 6.59075934e+00 8 -2.37102697e+01 -2.73066498e+00 -7.37320748e+00 | -2.37102697e+01 -2.73066498e+00 -7.37320748e+00 9 2.27509891e+01 3.60733542e+00 -7.29333408e+00 | 2.27509891e+01 3.60733542e+00 -7.29333408e+00 10 2.34710466e+01 -2.91861839e+00 8.07578221e+00 | 2.34710466e+01 -2.91861839e+00 8.07578221e+00 11 -2.25117660e+01 2.04194795e+00 6.59075934e+00 | -2.25117660e+01 2.04194795e+00 6.59075934e+00 12 -2.37102697e+01 -2.73066498e+00 -7.37320748e+00 | -2.37102697e+01 -2.73066498e+00 -7.37320748e+00 13 2.27509891e+01 3.60733542e+00 -7.29333408e+00 | 2.27509891e+01 3.60733542e+00 -7.29333408e+00 14 2.34710466e+01 -2.91861839e+00 8.07578221e+00 | 2.34710466e+01 -2.91861839e+00 8.07578221e+00 15 -2.25117660e+01 2.04194795e+00 6.59075934e+00 | -2.25117660e+01 2.04194795e+00 6.59075934e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = FTF (Configuration in file "config-Pt-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)) = 19.693757065337298 2^p V(r_1,...,r_N) = 19.693757065337298 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 -2.90762964e+01 -6.63040723e+00 -2.71028980e+01 | -2.90762964e+01 -6.63040723e+00 -2.71028980e+01 1 3.04424441e+01 5.15839293e+00 -2.71977684e+01 | 3.04424441e+01 5.15839293e+00 -2.71977684e+01 2 2.93212199e+01 -3.20556852e+00 2.77942276e+01 | 2.93212199e+01 -3.20556852e+00 2.77942276e+01 3 -3.06873677e+01 4.67758282e+00 2.65064388e+01 | -3.06873677e+01 4.67758282e+00 2.65064388e+01 4 -2.90762964e+01 -6.63040723e+00 -2.71028980e+01 | -2.90762964e+01 -6.63040723e+00 -2.71028980e+01 5 3.04424441e+01 5.15839293e+00 -2.71977684e+01 | 3.04424441e+01 5.15839293e+00 -2.71977684e+01 6 2.93212199e+01 -3.20556852e+00 2.77942276e+01 | 2.93212199e+01 -3.20556852e+00 2.77942276e+01 7 -3.06873677e+01 4.67758282e+00 2.65064388e+01 | -3.06873677e+01 4.67758282e+00 2.65064388e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = FFT (Configuration in file "config-Pt-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5.592704939919476 2^p V(r_1,...,r_N) = 5.592704939919468 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 -2.37306386e+01 -2.23305064e+01 6.75739636e+00 | -2.37306386e+01 -2.23305064e+01 6.75739636e+00 1 2.27519120e+01 2.24984737e+01 4.63867049e+00 | 2.27519120e+01 2.24984737e+01 4.63867049e+00 2 2.27308160e+01 -2.21612165e+01 -5.07732217e+00 | 2.27308160e+01 -2.21612165e+01 -5.07732217e+00 3 -2.17520894e+01 2.19932491e+01 -6.31874468e+00 | -2.17520894e+01 2.19932491e+01 -6.31874468e+00 4 -2.37306386e+01 -2.23305064e+01 6.75739636e+00 | -2.37306386e+01 -2.23305064e+01 6.75739636e+00 5 2.27519120e+01 2.24984737e+01 4.63867049e+00 | 2.27519120e+01 2.24984737e+01 4.63867049e+00 6 2.27308160e+01 -2.21612165e+01 -5.07732217e+00 | 2.27308160e+01 -2.21612165e+01 -5.07732217e+00 7 -2.17520894e+01 2.19932491e+01 -6.31874468e+00 | -2.17520894e+01 2.19932491e+01 -6.31874468e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Pt, PBC = TTT (Configuration in file "config-AuPt-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)) = 69.28693488890276 2^p V(r_1,...,r_N) = 69.28693488890364 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 3.09910792e+01 -9.54315584e+00 1.08563774e+01 | 3.09910792e+01 -9.54315584e+00 1.08563774e+01 1 -2.86897560e+01 2.43824439e+01 1.56052018e+01 | -2.86897560e+01 2.43824439e+01 1.56052018e+01 2 -2.12671197e+01 -7.87432330e+00 -2.31095018e+01 | -2.12671197e+01 -7.87432330e+00 -2.31095018e+01 3 1.89657965e+01 -6.96496480e+00 -3.35207738e+00 | 1.89657965e+01 -6.96496480e+00 -3.35207738e+00 4 3.09910792e+01 -9.54315584e+00 1.08563774e+01 | 3.09910792e+01 -9.54315584e+00 1.08563774e+01 5 -2.86897560e+01 2.43824439e+01 1.56052018e+01 | -2.86897560e+01 2.43824439e+01 1.56052018e+01 6 -2.12671197e+01 -7.87432330e+00 -2.31095018e+01 | -2.12671197e+01 -7.87432330e+00 -2.31095018e+01 7 1.89657965e+01 -6.96496480e+00 -3.35207738e+00 | 1.89657965e+01 -6.96496480e+00 -3.35207738e+00 8 3.09910792e+01 -9.54315584e+00 1.08563774e+01 | 3.09910792e+01 -9.54315584e+00 1.08563774e+01 9 -2.86897560e+01 2.43824439e+01 1.56052018e+01 | -2.86897560e+01 2.43824439e+01 1.56052018e+01 10 -2.12671197e+01 -7.87432330e+00 -2.31095018e+01 | -2.12671197e+01 -7.87432330e+00 -2.31095018e+01 11 1.89657965e+01 -6.96496480e+00 -3.35207738e+00 | 1.89657965e+01 -6.96496480e+00 -3.35207738e+00 12 3.09910792e+01 -9.54315584e+00 1.08563774e+01 | 3.09910792e+01 -9.54315584e+00 1.08563774e+01 13 -2.86897560e+01 2.43824439e+01 1.56052018e+01 | -2.86897560e+01 2.43824439e+01 1.56052018e+01 14 -2.12671197e+01 -7.87432330e+00 -2.31095018e+01 | -2.12671197e+01 -7.87432330e+00 -2.31095018e+01 15 1.89657965e+01 -6.96496480e+00 -3.35207738e+00 | 1.89657965e+01 -6.96496480e+00 -3.35207738e+00 16 3.09910792e+01 -9.54315584e+00 1.08563774e+01 | 3.09910792e+01 -9.54315584e+00 1.08563774e+01 17 -2.86897560e+01 2.43824439e+01 1.56052018e+01 | -2.86897560e+01 2.43824439e+01 1.56052018e+01 18 -2.12671197e+01 -7.87432330e+00 -2.31095018e+01 | -2.12671197e+01 -7.87432330e+00 -2.31095018e+01 19 1.89657965e+01 -6.96496480e+00 -3.35207738e+00 | 1.89657965e+01 -6.96496480e+00 -3.35207738e+00 20 3.09910792e+01 -9.54315584e+00 1.08563774e+01 | 3.09910792e+01 -9.54315584e+00 1.08563774e+01 21 -2.86897560e+01 2.43824439e+01 1.56052018e+01 | -2.86897560e+01 2.43824439e+01 1.56052018e+01 22 -2.12671197e+01 -7.87432330e+00 -2.31095018e+01 | -2.12671197e+01 -7.87432330e+00 -2.31095018e+01 23 1.89657965e+01 -6.96496480e+00 -3.35207738e+00 | 1.89657965e+01 -6.96496480e+00 -3.35207738e+00 24 3.09910792e+01 -9.54315584e+00 1.08563774e+01 | 3.09910792e+01 -9.54315584e+00 1.08563774e+01 25 -2.86897560e+01 2.43824439e+01 1.56052018e+01 | -2.86897560e+01 2.43824439e+01 1.56052018e+01 26 -2.12671197e+01 -7.87432330e+00 -2.31095018e+01 | -2.12671197e+01 -7.87432330e+00 -2.31095018e+01 27 1.89657965e+01 -6.96496480e+00 -3.35207738e+00 | 1.89657965e+01 -6.96496480e+00 -3.35207738e+00 28 3.09910792e+01 -9.54315584e+00 1.08563774e+01 | 3.09910792e+01 -9.54315584e+00 1.08563774e+01 29 -2.86897560e+01 2.43824439e+01 1.56052018e+01 | -2.86897560e+01 2.43824439e+01 1.56052018e+01 30 -2.12671197e+01 -7.87432330e+00 -2.31095018e+01 | -2.12671197e+01 -7.87432330e+00 -2.31095018e+01 31 1.89657965e+01 -6.96496480e+00 -3.35207738e+00 | 1.89657965e+01 -6.96496480e+00 -3.35207738e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Pt, PBC = TTF (Configuration in file "config-AuPt-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)) = 159.6028377583543 2^p V(r_1,...,r_N) = 159.6028377583542 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 -8.15499776e+00 4.83328743e+00 -4.98640110e+01 | -8.15499776e+00 4.83328743e+00 -4.98640110e+01 1 8.93268009e+00 1.63114666e+00 -4.94487299e+01 | 8.93268009e+00 1.63114666e+00 -4.94487299e+01 2 9.46184064e+00 -7.84220153e+00 4.98515322e+01 | 9.46184064e+00 -7.84220153e+00 4.98515322e+01 3 -1.02395230e+01 1.37776744e+00 4.94612087e+01 | -1.02395230e+01 1.37776744e+00 4.94612087e+01 4 -8.15499776e+00 4.83328743e+00 -4.98640110e+01 | -8.15499776e+00 4.83328743e+00 -4.98640110e+01 5 8.93268009e+00 1.63114666e+00 -4.94487299e+01 | 8.93268009e+00 1.63114666e+00 -4.94487299e+01 6 9.46184064e+00 -7.84220153e+00 4.98515322e+01 | 9.46184064e+00 -7.84220153e+00 4.98515322e+01 7 -1.02395230e+01 1.37776744e+00 4.94612087e+01 | -1.02395230e+01 1.37776744e+00 4.94612087e+01 8 -8.15499776e+00 4.83328743e+00 -4.98640110e+01 | -8.15499776e+00 4.83328743e+00 -4.98640110e+01 9 8.93268009e+00 1.63114666e+00 -4.94487299e+01 | 8.93268009e+00 1.63114666e+00 -4.94487299e+01 10 9.46184064e+00 -7.84220153e+00 4.98515322e+01 | 9.46184064e+00 -7.84220153e+00 4.98515322e+01 11 -1.02395230e+01 1.37776744e+00 4.94612087e+01 | -1.02395230e+01 1.37776744e+00 4.94612087e+01 12 -8.15499776e+00 4.83328743e+00 -4.98640110e+01 | -8.15499776e+00 4.83328743e+00 -4.98640110e+01 13 8.93268009e+00 1.63114666e+00 -4.94487299e+01 | 8.93268009e+00 1.63114666e+00 -4.94487299e+01 14 9.46184064e+00 -7.84220153e+00 4.98515322e+01 | 9.46184064e+00 -7.84220153e+00 4.98515322e+01 15 -1.02395230e+01 1.37776744e+00 4.94612087e+01 | -1.02395230e+01 1.37776744e+00 4.94612087e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Pt, PBC = TFT (Configuration in file "config-AuPt-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)) = 55.79975352030606 2^p V(r_1,...,r_N) = 55.7997535203061 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.11355656e+00 -2.83586914e+01 -1.58577783e+01 | -9.11355656e+00 -2.83586914e+01 -1.58577783e+01 1 8.04531827e+00 2.09181982e+01 -1.91587101e+01 | 8.04531827e+00 2.09181982e+01 -1.91587101e+01 2 1.66563457e+01 -2.91916178e+01 1.10353844e+01 | 1.66563457e+01 -2.91916178e+01 1.10353844e+01 3 -1.55881074e+01 3.66321110e+01 2.39811041e+01 | -1.55881074e+01 3.66321110e+01 2.39811041e+01 4 -9.11355656e+00 -2.83586914e+01 -1.58577783e+01 | -9.11355656e+00 -2.83586914e+01 -1.58577783e+01 5 8.04531827e+00 2.09181982e+01 -1.91587101e+01 | 8.04531827e+00 2.09181982e+01 -1.91587101e+01 6 1.66563457e+01 -2.91916178e+01 1.10353844e+01 | 1.66563457e+01 -2.91916178e+01 1.10353844e+01 7 -1.55881074e+01 3.66321110e+01 2.39811041e+01 | -1.55881074e+01 3.66321110e+01 2.39811041e+01 8 -9.11355656e+00 -2.83586914e+01 -1.58577783e+01 | -9.11355656e+00 -2.83586914e+01 -1.58577783e+01 9 8.04531827e+00 2.09181982e+01 -1.91587101e+01 | 8.04531827e+00 2.09181982e+01 -1.91587101e+01 10 1.66563457e+01 -2.91916178e+01 1.10353844e+01 | 1.66563457e+01 -2.91916178e+01 1.10353844e+01 11 -1.55881074e+01 3.66321110e+01 2.39811041e+01 | -1.55881074e+01 3.66321110e+01 2.39811041e+01 12 -9.11355656e+00 -2.83586914e+01 -1.58577783e+01 | -9.11355656e+00 -2.83586914e+01 -1.58577783e+01 13 8.04531827e+00 2.09181982e+01 -1.91587101e+01 | 8.04531827e+00 2.09181982e+01 -1.91587101e+01 14 1.66563457e+01 -2.91916178e+01 1.10353844e+01 | 1.66563457e+01 -2.91916178e+01 1.10353844e+01 15 -1.55881074e+01 3.66321110e+01 2.39811041e+01 | -1.55881074e+01 3.66321110e+01 2.39811041e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Pt, PBC = TFF (Configuration in file "config-AuPt-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)) = 100.57704514524526 2^p V(r_1,...,r_N) = 100.5770451452452 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 -6.08836159e+01 -6.10914171e+01 -7.04586550e+01 | -6.08836159e+01 -6.10914171e+01 -7.04586550e+01 1 3.16530766e+01 9.02412016e+01 -5.78846662e+01 | 3.16530766e+01 9.02412016e+01 -5.78846662e+01 2 5.11655192e+01 -7.49005630e+01 9.38695117e+01 | 5.11655192e+01 -7.49005630e+01 9.38695117e+01 3 -2.19349800e+01 4.57507785e+01 3.44738095e+01 | -2.19349800e+01 4.57507785e+01 3.44738095e+01 4 -6.08836159e+01 -6.10914171e+01 -7.04586550e+01 | -6.08836159e+01 -6.10914171e+01 -7.04586550e+01 5 3.16530766e+01 9.02412016e+01 -5.78846662e+01 | 3.16530766e+01 9.02412016e+01 -5.78846662e+01 6 5.11655192e+01 -7.49005630e+01 9.38695117e+01 | 5.11655192e+01 -7.49005630e+01 9.38695117e+01 7 -2.19349800e+01 4.57507785e+01 3.44738095e+01 | -2.19349800e+01 4.57507785e+01 3.44738095e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Pt, PBC = FTT (Configuration in file "config-AuPt-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)) = 61.594648228004786 2^p V(r_1,...,r_N) = 61.59464822800478 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 -2.15799725e+01 -2.03375925e+01 -1.08882456e+01 | -2.15799725e+01 -2.03375925e+01 -1.08882456e+01 1 3.19653789e+01 4.19659349e+01 -3.88395808e+01 | 3.19653789e+01 4.19659349e+01 -3.88395808e+01 2 1.49960915e+01 -3.54201423e+01 3.20419317e+01 | 1.49960915e+01 -3.54201423e+01 3.20419317e+01 3 -2.53814979e+01 1.37917999e+01 1.76858946e+01 | -2.53814979e+01 1.37917999e+01 1.76858946e+01 4 -2.15799725e+01 -2.03375925e+01 -1.08882456e+01 | -2.15799725e+01 -2.03375925e+01 -1.08882456e+01 5 3.19653789e+01 4.19659349e+01 -3.88395808e+01 | 3.19653789e+01 4.19659349e+01 -3.88395808e+01 6 1.49960915e+01 -3.54201423e+01 3.20419317e+01 | 1.49960915e+01 -3.54201423e+01 3.20419317e+01 7 -2.53814979e+01 1.37917999e+01 1.76858946e+01 | -2.53814979e+01 1.37917999e+01 1.76858946e+01 8 -2.15799725e+01 -2.03375925e+01 -1.08882456e+01 | -2.15799725e+01 -2.03375925e+01 -1.08882456e+01 9 3.19653789e+01 4.19659349e+01 -3.88395808e+01 | 3.19653789e+01 4.19659349e+01 -3.88395808e+01 10 1.49960915e+01 -3.54201423e+01 3.20419317e+01 | 1.49960915e+01 -3.54201423e+01 3.20419317e+01 11 -2.53814979e+01 1.37917999e+01 1.76858946e+01 | -2.53814979e+01 1.37917999e+01 1.76858946e+01 12 -2.15799725e+01 -2.03375925e+01 -1.08882456e+01 | -2.15799725e+01 -2.03375925e+01 -1.08882456e+01 13 3.19653789e+01 4.19659349e+01 -3.88395808e+01 | 3.19653789e+01 4.19659349e+01 -3.88395808e+01 14 1.49960915e+01 -3.54201423e+01 3.20419317e+01 | 1.49960915e+01 -3.54201423e+01 3.20419317e+01 15 -2.53814979e+01 1.37917999e+01 1.76858946e+01 | -2.53814979e+01 1.37917999e+01 1.76858946e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Pt, PBC = FTF (Configuration in file "config-AuPt-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)) = 68.90398383018328 2^p V(r_1,...,r_N) = 68.90398383018326 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 -3.57336471e+01 -1.65611583e+01 -5.35850031e+01 | -3.57336471e+01 -1.65611583e+01 -5.35850031e+01 1 4.84640570e+01 2.57917209e+00 -5.70292200e+01 | 4.84640570e+01 2.57917209e+00 -5.70292200e+01 2 4.98476950e+01 3.30120548e+00 5.00322568e+01 | 4.98476950e+01 3.30120548e+00 5.00322568e+01 3 -6.25781049e+01 1.06807807e+01 6.05819663e+01 | -6.25781049e+01 1.06807807e+01 6.05819663e+01 4 -3.57336471e+01 -1.65611583e+01 -5.35850031e+01 | -3.57336471e+01 -1.65611583e+01 -5.35850031e+01 5 4.84640570e+01 2.57917209e+00 -5.70292200e+01 | 4.84640570e+01 2.57917209e+00 -5.70292200e+01 6 4.98476950e+01 3.30120548e+00 5.00322568e+01 | 4.98476950e+01 3.30120548e+00 5.00322568e+01 7 -6.25781049e+01 1.06807807e+01 6.05819663e+01 | -6.25781049e+01 1.06807807e+01 6.05819663e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Pt, PBC = FFT (Configuration in file "config-AuPt-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)) = 75.43472451347921 2^p V(r_1,...,r_N) = 75.43472451347917 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 -5.12919615e+01 -6.31225746e+01 -2.28810232e+01 | -5.12919615e+01 -6.31225746e+01 -2.28810232e+01 1 5.47865374e+01 6.17992599e+01 6.79540535e+00 | 5.47865374e+01 6.17992599e+01 6.79540535e+00 2 4.34652768e+01 -4.25020147e+01 -3.83763679e+00 | 4.34652768e+01 -4.25020147e+01 -3.83763679e+00 3 -4.69598528e+01 4.38253294e+01 1.99232546e+01 | -4.69598528e+01 4.38253294e+01 1.99232546e+01 4 -5.12919615e+01 -6.31225746e+01 -2.28810232e+01 | -5.12919615e+01 -6.31225746e+01 -2.28810232e+01 5 5.47865374e+01 6.17992599e+01 6.79540535e+00 | 5.47865374e+01 6.17992599e+01 6.79540535e+00 6 4.34652768e+01 -4.25020147e+01 -3.83763679e+00 | 4.34652768e+01 -4.25020147e+01 -3.83763679e+00 7 -4.69598528e+01 4.38253294e+01 1.99232546e+01 | -4.69598528e+01 4.38253294e+01 1.99232546e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.