!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : MEAM_LAMMPS_EtesamiBaskesLaradji_2018_PbSn__MO_162736908871_001 Supported species : Pb Sn random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pb, PBC = TTT (Configuration in file "config-Pb-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)) = 1252.3777640003268 2^p V(r_1,...,r_N) = 1252.3777640003273 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 3.29402078e+01 -1.74684238e+01 6.35341279e+00 | 3.29402078e+01 -1.74684238e+01 6.35341279e+00 1 -2.38122752e+01 2.70352703e+00 -3.37760926e+01 | -2.38122752e+01 2.70352703e+00 -3.37760926e+01 2 -1.61954524e+01 -1.02281810e+01 8.69743592e+00 | -1.61954524e+01 -1.02281810e+01 8.69743592e+00 3 7.06751974e+00 2.49930777e+01 1.87252439e+01 | 7.06751974e+00 2.49930777e+01 1.87252439e+01 4 3.29402078e+01 -1.74684238e+01 6.35341279e+00 | 3.29402078e+01 -1.74684238e+01 6.35341279e+00 5 -2.38122752e+01 2.70352703e+00 -3.37760926e+01 | -2.38122752e+01 2.70352703e+00 -3.37760926e+01 6 -1.61954524e+01 -1.02281810e+01 8.69743592e+00 | -1.61954524e+01 -1.02281810e+01 8.69743592e+00 7 7.06751974e+00 2.49930777e+01 1.87252439e+01 | 7.06751974e+00 2.49930777e+01 1.87252439e+01 8 3.29402078e+01 -1.74684238e+01 6.35341279e+00 | 3.29402078e+01 -1.74684238e+01 6.35341279e+00 9 -2.38122752e+01 2.70352703e+00 -3.37760926e+01 | -2.38122752e+01 2.70352703e+00 -3.37760926e+01 10 -1.61954524e+01 -1.02281810e+01 8.69743592e+00 | -1.61954524e+01 -1.02281810e+01 8.69743592e+00 11 7.06751974e+00 2.49930777e+01 1.87252439e+01 | 7.06751974e+00 2.49930777e+01 1.87252439e+01 12 3.29402078e+01 -1.74684238e+01 6.35341279e+00 | 3.29402078e+01 -1.74684238e+01 6.35341279e+00 13 -2.38122752e+01 2.70352703e+00 -3.37760926e+01 | -2.38122752e+01 2.70352703e+00 -3.37760926e+01 14 -1.61954524e+01 -1.02281810e+01 8.69743592e+00 | -1.61954524e+01 -1.02281810e+01 8.69743592e+00 15 7.06751974e+00 2.49930777e+01 1.87252439e+01 | 7.06751974e+00 2.49930777e+01 1.87252439e+01 16 3.29402078e+01 -1.74684238e+01 6.35341279e+00 | 3.29402078e+01 -1.74684238e+01 6.35341279e+00 17 -2.38122752e+01 2.70352703e+00 -3.37760926e+01 | -2.38122752e+01 2.70352703e+00 -3.37760926e+01 18 -1.61954524e+01 -1.02281810e+01 8.69743592e+00 | -1.61954524e+01 -1.02281810e+01 8.69743592e+00 19 7.06751974e+00 2.49930777e+01 1.87252439e+01 | 7.06751974e+00 2.49930777e+01 1.87252439e+01 20 3.29402078e+01 -1.74684238e+01 6.35341279e+00 | 3.29402078e+01 -1.74684238e+01 6.35341279e+00 21 -2.38122752e+01 2.70352703e+00 -3.37760926e+01 | -2.38122752e+01 2.70352703e+00 -3.37760926e+01 22 -1.61954524e+01 -1.02281810e+01 8.69743592e+00 | -1.61954524e+01 -1.02281810e+01 8.69743592e+00 23 7.06751974e+00 2.49930777e+01 1.87252439e+01 | 7.06751974e+00 2.49930777e+01 1.87252439e+01 24 3.29402078e+01 -1.74684238e+01 6.35341279e+00 | 3.29402078e+01 -1.74684238e+01 6.35341279e+00 25 -2.38122752e+01 2.70352703e+00 -3.37760926e+01 | -2.38122752e+01 2.70352703e+00 -3.37760926e+01 26 -1.61954524e+01 -1.02281810e+01 8.69743592e+00 | -1.61954524e+01 -1.02281810e+01 8.69743592e+00 27 7.06751974e+00 2.49930777e+01 1.87252439e+01 | 7.06751974e+00 2.49930777e+01 1.87252439e+01 28 3.29402078e+01 -1.74684238e+01 6.35341279e+00 | 3.29402078e+01 -1.74684238e+01 6.35341279e+00 29 -2.38122752e+01 2.70352703e+00 -3.37760926e+01 | -2.38122752e+01 2.70352703e+00 -3.37760926e+01 30 -1.61954524e+01 -1.02281810e+01 8.69743592e+00 | -1.61954524e+01 -1.02281810e+01 8.69743592e+00 31 7.06751974e+00 2.49930777e+01 1.87252439e+01 | 7.06751974e+00 2.49930777e+01 1.87252439e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pb, PBC = TTF (Configuration in file "config-Pb-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)) = 355.0312621128032 2^p V(r_1,...,r_N) = 355.03126211280306 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 -2.17555225e+01 -2.78000019e+01 -5.63122132e+01 | -2.17555225e+01 -2.78000019e+01 -5.63122132e+01 1 1.12771759e+01 1.69036117e+01 -4.75056553e+01 | 1.12771759e+01 1.69036117e+01 -4.75056553e+01 2 1.89500902e+01 -1.11042902e+01 5.39399876e+01 | 1.89500902e+01 -1.11042902e+01 5.39399876e+01 3 -8.47174358e+00 2.20006803e+01 4.98778808e+01 | -8.47174358e+00 2.20006803e+01 4.98778808e+01 4 -2.17555225e+01 -2.78000019e+01 -5.63122132e+01 | -2.17555225e+01 -2.78000019e+01 -5.63122132e+01 5 1.12771759e+01 1.69036117e+01 -4.75056553e+01 | 1.12771759e+01 1.69036117e+01 -4.75056553e+01 6 1.89500902e+01 -1.11042902e+01 5.39399876e+01 | 1.89500902e+01 -1.11042902e+01 5.39399876e+01 7 -8.47174358e+00 2.20006803e+01 4.98778808e+01 | -8.47174358e+00 2.20006803e+01 4.98778808e+01 8 -2.17555225e+01 -2.78000019e+01 -5.63122132e+01 | -2.17555225e+01 -2.78000019e+01 -5.63122132e+01 9 1.12771759e+01 1.69036117e+01 -4.75056553e+01 | 1.12771759e+01 1.69036117e+01 -4.75056553e+01 10 1.89500902e+01 -1.11042902e+01 5.39399876e+01 | 1.89500902e+01 -1.11042902e+01 5.39399876e+01 11 -8.47174358e+00 2.20006803e+01 4.98778808e+01 | -8.47174358e+00 2.20006803e+01 4.98778808e+01 12 -2.17555225e+01 -2.78000019e+01 -5.63122132e+01 | -2.17555225e+01 -2.78000019e+01 -5.63122132e+01 13 1.12771759e+01 1.69036117e+01 -4.75056553e+01 | 1.12771759e+01 1.69036117e+01 -4.75056553e+01 14 1.89500902e+01 -1.11042902e+01 5.39399876e+01 | 1.89500902e+01 -1.11042902e+01 5.39399876e+01 15 -8.47174358e+00 2.20006803e+01 4.98778808e+01 | -8.47174358e+00 2.20006803e+01 4.98778808e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pb, PBC = TFT (Configuration in file "config-Pb-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)) = 460.5719677861791 2^p V(r_1,...,r_N) = 460.57196778617913 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 -3.82982641e+01 -7.17528187e+01 2.91338762e+01 | -3.82982641e+01 -7.17528187e+01 2.91338762e+01 1 4.39331886e+01 6.90259808e+01 2.72992146e+01 | 4.39331886e+01 6.90259808e+01 2.72992146e+01 2 2.74138480e+01 -7.34230758e+01 -2.71776870e+01 | 2.74138480e+01 -7.34230758e+01 -2.71776870e+01 3 -3.30487725e+01 7.61499136e+01 -2.92554039e+01 | -3.30487725e+01 7.61499136e+01 -2.92554039e+01 4 -3.82982641e+01 -7.17528187e+01 2.91338762e+01 | -3.82982641e+01 -7.17528187e+01 2.91338762e+01 5 4.39331886e+01 6.90259808e+01 2.72992146e+01 | 4.39331886e+01 6.90259808e+01 2.72992146e+01 6 2.74138480e+01 -7.34230758e+01 -2.71776870e+01 | 2.74138480e+01 -7.34230758e+01 -2.71776870e+01 7 -3.30487725e+01 7.61499136e+01 -2.92554039e+01 | -3.30487725e+01 7.61499136e+01 -2.92554039e+01 8 -3.82982641e+01 -7.17528187e+01 2.91338762e+01 | -3.82982641e+01 -7.17528187e+01 2.91338762e+01 9 4.39331886e+01 6.90259808e+01 2.72992146e+01 | 4.39331886e+01 6.90259808e+01 2.72992146e+01 10 2.74138480e+01 -7.34230758e+01 -2.71776870e+01 | 2.74138480e+01 -7.34230758e+01 -2.71776870e+01 11 -3.30487725e+01 7.61499136e+01 -2.92554039e+01 | -3.30487725e+01 7.61499136e+01 -2.92554039e+01 12 -3.82982641e+01 -7.17528187e+01 2.91338762e+01 | -3.82982641e+01 -7.17528187e+01 2.91338762e+01 13 4.39331886e+01 6.90259808e+01 2.72992146e+01 | 4.39331886e+01 6.90259808e+01 2.72992146e+01 14 2.74138480e+01 -7.34230758e+01 -2.71776870e+01 | 2.74138480e+01 -7.34230758e+01 -2.71776870e+01 15 -3.30487725e+01 7.61499136e+01 -2.92554039e+01 | -3.30487725e+01 7.61499136e+01 -2.92554039e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pb, PBC = TFF (Configuration in file "config-Pb-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)) = 83.39874939005321 2^p V(r_1,...,r_N) = 83.39874939005328 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 -2.09301817e+01 -4.53918005e+01 -3.09017727e+01 | -2.09301817e+01 -4.53918005e+01 -3.09017727e+01 1 2.24404766e+01 4.37330236e+01 -2.90877862e+01 | 2.24404766e+01 4.37330236e+01 -2.90877862e+01 2 1.72202425e+01 -3.90093811e+01 3.05564990e+01 | 1.72202425e+01 -3.90093811e+01 3.05564990e+01 3 -1.87305374e+01 4.06681581e+01 2.94330599e+01 | -1.87305374e+01 4.06681581e+01 2.94330599e+01 4 -2.09301817e+01 -4.53918005e+01 -3.09017727e+01 | -2.09301817e+01 -4.53918005e+01 -3.09017727e+01 5 2.24404766e+01 4.37330236e+01 -2.90877862e+01 | 2.24404766e+01 4.37330236e+01 -2.90877862e+01 6 1.72202425e+01 -3.90093811e+01 3.05564990e+01 | 1.72202425e+01 -3.90093811e+01 3.05564990e+01 7 -1.87305374e+01 4.06681581e+01 2.94330599e+01 | -1.87305374e+01 4.06681581e+01 2.94330599e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pb, PBC = FTT (Configuration in file "config-Pb-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)) = 451.8300939625708 2^p V(r_1,...,r_N) = 451.83009396257086 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 -5.12090176e+01 -2.97493538e+01 4.25995762e+01 | -5.12090176e+01 -2.97493538e+01 4.25995762e+01 1 4.00493997e+01 -1.92356730e+01 2.16915177e+01 | 4.00493997e+01 -1.92356730e+01 2.16915177e+01 2 6.69561527e+01 1.76389138e+01 -1.27423105e+01 | 6.69561527e+01 1.76389138e+01 -1.27423105e+01 3 -5.57965348e+01 3.13461130e+01 -5.15487834e+01 | -5.57965348e+01 3.13461130e+01 -5.15487834e+01 4 -5.12090176e+01 -2.97493538e+01 4.25995762e+01 | -5.12090176e+01 -2.97493538e+01 4.25995762e+01 5 4.00493997e+01 -1.92356730e+01 2.16915177e+01 | 4.00493997e+01 -1.92356730e+01 2.16915177e+01 6 6.69561527e+01 1.76389138e+01 -1.27423105e+01 | 6.69561527e+01 1.76389138e+01 -1.27423105e+01 7 -5.57965348e+01 3.13461130e+01 -5.15487834e+01 | -5.57965348e+01 3.13461130e+01 -5.15487834e+01 8 -5.12090176e+01 -2.97493538e+01 4.25995762e+01 | -5.12090176e+01 -2.97493538e+01 4.25995762e+01 9 4.00493997e+01 -1.92356730e+01 2.16915177e+01 | 4.00493997e+01 -1.92356730e+01 2.16915177e+01 10 6.69561527e+01 1.76389138e+01 -1.27423105e+01 | 6.69561527e+01 1.76389138e+01 -1.27423105e+01 11 -5.57965348e+01 3.13461130e+01 -5.15487834e+01 | -5.57965348e+01 3.13461130e+01 -5.15487834e+01 12 -5.12090176e+01 -2.97493538e+01 4.25995762e+01 | -5.12090176e+01 -2.97493538e+01 4.25995762e+01 13 4.00493997e+01 -1.92356730e+01 2.16915177e+01 | 4.00493997e+01 -1.92356730e+01 2.16915177e+01 14 6.69561527e+01 1.76389138e+01 -1.27423105e+01 | 6.69561527e+01 1.76389138e+01 -1.27423105e+01 15 -5.57965348e+01 3.13461130e+01 -5.15487834e+01 | -5.57965348e+01 3.13461130e+01 -5.15487834e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pb, PBC = FTF (Configuration in file "config-Pb-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)) = 180.11540733771642 2^p V(r_1,...,r_N) = 180.11540733771645 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 -6.75376601e+01 3.43466305e-01 -6.83688833e+01 | -6.75376601e+01 3.43466305e-01 -6.83688833e+01 1 6.40014484e+01 -1.44292049e+01 -6.16144433e+01 | 6.40014484e+01 -1.44292049e+01 -6.16144433e+01 2 6.74003706e+01 1.10881274e+01 7.45065077e+01 | 6.74003706e+01 1.10881274e+01 7.45065077e+01 3 -6.38641589e+01 2.99761125e+00 5.54768188e+01 | -6.38641589e+01 2.99761125e+00 5.54768188e+01 4 -6.75376601e+01 3.43466305e-01 -6.83688833e+01 | -6.75376601e+01 3.43466305e-01 -6.83688833e+01 5 6.40014484e+01 -1.44292049e+01 -6.16144433e+01 | 6.40014484e+01 -1.44292049e+01 -6.16144433e+01 6 6.74003706e+01 1.10881274e+01 7.45065077e+01 | 6.74003706e+01 1.10881274e+01 7.45065077e+01 7 -6.38641589e+01 2.99761125e+00 5.54768188e+01 | -6.38641589e+01 2.99761125e+00 5.54768188e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pb, PBC = FFT (Configuration in file "config-Pb-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)) = 242.81751194858808 2^p V(r_1,...,r_N) = 242.8175119485881 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 -8.58666492e+01 -6.99526347e+01 -2.09969652e+01 | -8.58666492e+01 -6.99526347e+01 -2.09969652e+01 1 9.01555657e+01 8.43214716e+01 -3.07863311e+01 | 9.01555657e+01 8.43214716e+01 -3.07863311e+01 2 5.96611978e+01 -1.01681684e+02 1.85074103e+01 | 5.96611978e+01 -1.01681684e+02 1.85074103e+01 3 -6.39501143e+01 8.73128473e+01 3.32758860e+01 | -6.39501143e+01 8.73128473e+01 3.32758860e+01 4 -8.58666492e+01 -6.99526347e+01 -2.09969652e+01 | -8.58666492e+01 -6.99526347e+01 -2.09969652e+01 5 9.01555657e+01 8.43214716e+01 -3.07863311e+01 | 9.01555657e+01 8.43214716e+01 -3.07863311e+01 6 5.96611978e+01 -1.01681684e+02 1.85074103e+01 | 5.96611978e+01 -1.01681684e+02 1.85074103e+01 7 -6.39501143e+01 8.73128473e+01 3.32758860e+01 | -6.39501143e+01 8.73128473e+01 3.32758860e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sn, PBC = TTT (Configuration in file "config-Sn-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)) = 1781.791775377639 2^p V(r_1,...,r_N) = 1781.7917753776328 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 1.54509599e+02 1.24650546e+02 7.41500311e-01 | 1.54509599e+02 1.24650546e+02 7.41500311e-01 1 -1.96935137e+02 -1.30888550e+02 -1.46263112e+01 | -1.96935137e+02 -1.30888550e+02 -1.46263112e+01 2 -9.00515078e+01 4.40944498e+01 5.09190211e+00 | -9.00515078e+01 4.40944498e+01 5.09190211e+00 3 1.32477046e+02 -3.78564457e+01 8.79290879e+00 | 1.32477046e+02 -3.78564457e+01 8.79290879e+00 4 1.54509599e+02 1.24650546e+02 7.41500311e-01 | 1.54509599e+02 1.24650546e+02 7.41500311e-01 5 -1.96935137e+02 -1.30888550e+02 -1.46263112e+01 | -1.96935137e+02 -1.30888550e+02 -1.46263112e+01 6 -9.00515078e+01 4.40944498e+01 5.09190211e+00 | -9.00515078e+01 4.40944498e+01 5.09190211e+00 7 1.32477046e+02 -3.78564457e+01 8.79290879e+00 | 1.32477046e+02 -3.78564457e+01 8.79290879e+00 8 1.54509599e+02 1.24650546e+02 7.41500311e-01 | 1.54509599e+02 1.24650546e+02 7.41500311e-01 9 -1.96935137e+02 -1.30888550e+02 -1.46263112e+01 | -1.96935137e+02 -1.30888550e+02 -1.46263112e+01 10 -9.00515078e+01 4.40944498e+01 5.09190211e+00 | -9.00515078e+01 4.40944498e+01 5.09190211e+00 11 1.32477046e+02 -3.78564457e+01 8.79290879e+00 | 1.32477046e+02 -3.78564457e+01 8.79290879e+00 12 1.54509599e+02 1.24650546e+02 7.41500311e-01 | 1.54509599e+02 1.24650546e+02 7.41500311e-01 13 -1.96935137e+02 -1.30888550e+02 -1.46263112e+01 | -1.96935137e+02 -1.30888550e+02 -1.46263112e+01 14 -9.00515078e+01 4.40944498e+01 5.09190211e+00 | -9.00515078e+01 4.40944498e+01 5.09190211e+00 15 1.32477046e+02 -3.78564457e+01 8.79290879e+00 | 1.32477046e+02 -3.78564457e+01 8.79290879e+00 16 1.54509599e+02 1.24650546e+02 7.41500311e-01 | 1.54509599e+02 1.24650546e+02 7.41500311e-01 17 -1.96935137e+02 -1.30888550e+02 -1.46263112e+01 | -1.96935137e+02 -1.30888550e+02 -1.46263112e+01 18 -9.00515078e+01 4.40944498e+01 5.09190211e+00 | -9.00515078e+01 4.40944498e+01 5.09190211e+00 19 1.32477046e+02 -3.78564457e+01 8.79290879e+00 | 1.32477046e+02 -3.78564457e+01 8.79290879e+00 20 1.54509599e+02 1.24650546e+02 7.41500311e-01 | 1.54509599e+02 1.24650546e+02 7.41500311e-01 21 -1.96935137e+02 -1.30888550e+02 -1.46263112e+01 | -1.96935137e+02 -1.30888550e+02 -1.46263112e+01 22 -9.00515078e+01 4.40944498e+01 5.09190211e+00 | -9.00515078e+01 4.40944498e+01 5.09190211e+00 23 1.32477046e+02 -3.78564457e+01 8.79290879e+00 | 1.32477046e+02 -3.78564457e+01 8.79290879e+00 24 1.54509599e+02 1.24650546e+02 7.41500311e-01 | 1.54509599e+02 1.24650546e+02 7.41500311e-01 25 -1.96935137e+02 -1.30888550e+02 -1.46263112e+01 | -1.96935137e+02 -1.30888550e+02 -1.46263112e+01 26 -9.00515078e+01 4.40944498e+01 5.09190211e+00 | -9.00515078e+01 4.40944498e+01 5.09190211e+00 27 1.32477046e+02 -3.78564457e+01 8.79290879e+00 | 1.32477046e+02 -3.78564457e+01 8.79290879e+00 28 1.54509599e+02 1.24650546e+02 7.41500311e-01 | 1.54509599e+02 1.24650546e+02 7.41500311e-01 29 -1.96935137e+02 -1.30888550e+02 -1.46263112e+01 | -1.96935137e+02 -1.30888550e+02 -1.46263112e+01 30 -9.00515078e+01 4.40944498e+01 5.09190211e+00 | -9.00515078e+01 4.40944498e+01 5.09190211e+00 31 1.32477046e+02 -3.78564457e+01 8.79290879e+00 | 1.32477046e+02 -3.78564457e+01 8.79290879e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sn, PBC = TTF (Configuration in file "config-Sn-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)) = 1320.3876658366198 2^p V(r_1,...,r_N) = 1320.387665836619 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 4.54505514e+01 -8.42014744e+01 -1.81828926e+02 | 4.54505514e+01 -8.42014744e+01 -1.81828926e+02 1 -4.45695174e+01 7.36352148e+01 -1.83859346e+02 | -4.45695174e+01 7.36352148e+01 -1.83859346e+02 2 -5.27349087e+01 -7.13788503e+01 1.91174121e+02 | -5.27349087e+01 -7.13788503e+01 1.91174121e+02 3 5.18538748e+01 8.19451098e+01 1.74514151e+02 | 5.18538748e+01 8.19451098e+01 1.74514151e+02 4 4.54505514e+01 -8.42014744e+01 -1.81828926e+02 | 4.54505514e+01 -8.42014744e+01 -1.81828926e+02 5 -4.45695174e+01 7.36352148e+01 -1.83859346e+02 | -4.45695174e+01 7.36352148e+01 -1.83859346e+02 6 -5.27349087e+01 -7.13788503e+01 1.91174121e+02 | -5.27349087e+01 -7.13788503e+01 1.91174121e+02 7 5.18538748e+01 8.19451098e+01 1.74514151e+02 | 5.18538748e+01 8.19451098e+01 1.74514151e+02 8 4.54505514e+01 -8.42014744e+01 -1.81828926e+02 | 4.54505514e+01 -8.42014744e+01 -1.81828926e+02 9 -4.45695174e+01 7.36352148e+01 -1.83859346e+02 | -4.45695174e+01 7.36352148e+01 -1.83859346e+02 10 -5.27349087e+01 -7.13788503e+01 1.91174121e+02 | -5.27349087e+01 -7.13788503e+01 1.91174121e+02 11 5.18538748e+01 8.19451098e+01 1.74514151e+02 | 5.18538748e+01 8.19451098e+01 1.74514151e+02 12 4.54505514e+01 -8.42014744e+01 -1.81828926e+02 | 4.54505514e+01 -8.42014744e+01 -1.81828926e+02 13 -4.45695174e+01 7.36352148e+01 -1.83859346e+02 | -4.45695174e+01 7.36352148e+01 -1.83859346e+02 14 -5.27349087e+01 -7.13788503e+01 1.91174121e+02 | -5.27349087e+01 -7.13788503e+01 1.91174121e+02 15 5.18538748e+01 8.19451098e+01 1.74514151e+02 | 5.18538748e+01 8.19451098e+01 1.74514151e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sn, PBC = TFT (Configuration in file "config-Sn-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)) = 1773.009786470907 2^p V(r_1,...,r_N) = 1773.009786470906 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 2.28150353e+02 -2.83505130e+02 4.80084727e+01 | 2.28150353e+02 -2.83505130e+02 4.80084727e+01 1 -8.75757705e+01 2.83415758e+02 1.58822338e+02 | -8.75757705e+01 2.83415758e+02 1.58822338e+02 2 -1.96258369e+02 -1.96975193e+02 -1.33818454e+02 | -1.96258369e+02 -1.96975193e+02 -1.33818454e+02 3 5.56837871e+01 1.97064565e+02 -7.30123567e+01 | 5.56837871e+01 1.97064565e+02 -7.30123567e+01 4 2.28150353e+02 -2.83505130e+02 4.80084727e+01 | 2.28150353e+02 -2.83505130e+02 4.80084727e+01 5 -8.75757705e+01 2.83415758e+02 1.58822338e+02 | -8.75757705e+01 2.83415758e+02 1.58822338e+02 6 -1.96258369e+02 -1.96975193e+02 -1.33818454e+02 | -1.96258369e+02 -1.96975193e+02 -1.33818454e+02 7 5.56837871e+01 1.97064565e+02 -7.30123567e+01 | 5.56837871e+01 1.97064565e+02 -7.30123567e+01 8 2.28150353e+02 -2.83505130e+02 4.80084727e+01 | 2.28150353e+02 -2.83505130e+02 4.80084727e+01 9 -8.75757705e+01 2.83415758e+02 1.58822338e+02 | -8.75757705e+01 2.83415758e+02 1.58822338e+02 10 -1.96258369e+02 -1.96975193e+02 -1.33818454e+02 | -1.96258369e+02 -1.96975193e+02 -1.33818454e+02 11 5.56837871e+01 1.97064565e+02 -7.30123567e+01 | 5.56837871e+01 1.97064565e+02 -7.30123567e+01 12 2.28150353e+02 -2.83505130e+02 4.80084727e+01 | 2.28150353e+02 -2.83505130e+02 4.80084727e+01 13 -8.75757705e+01 2.83415758e+02 1.58822338e+02 | -8.75757705e+01 2.83415758e+02 1.58822338e+02 14 -1.96258369e+02 -1.96975193e+02 -1.33818454e+02 | -1.96258369e+02 -1.96975193e+02 -1.33818454e+02 15 5.56837871e+01 1.97064565e+02 -7.30123567e+01 | 5.56837871e+01 1.97064565e+02 -7.30123567e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sn, PBC = TFF (Configuration in file "config-Sn-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)) = 647.0624660595412 2^p V(r_1,...,r_N) = 647.0624660595412 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 -1.43768331e+02 -1.61148578e+02 -2.72404439e+02 | -1.43768331e+02 -1.61148578e+02 -2.72404439e+02 1 8.92824091e+01 1.79890494e+02 -1.54093446e+02 | 8.92824091e+01 1.79890494e+02 -1.54093446e+02 2 6.80108764e+01 -1.48463546e+02 2.58080800e+02 | 6.80108764e+01 -1.48463546e+02 2.58080800e+02 3 -1.35249545e+01 1.29721630e+02 1.68417085e+02 | -1.35249545e+01 1.29721630e+02 1.68417085e+02 4 -1.43768331e+02 -1.61148578e+02 -2.72404439e+02 | -1.43768331e+02 -1.61148578e+02 -2.72404439e+02 5 8.92824091e+01 1.79890494e+02 -1.54093446e+02 | 8.92824091e+01 1.79890494e+02 -1.54093446e+02 6 6.80108764e+01 -1.48463546e+02 2.58080800e+02 | 6.80108764e+01 -1.48463546e+02 2.58080800e+02 7 -1.35249545e+01 1.29721630e+02 1.68417085e+02 | -1.35249545e+01 1.29721630e+02 1.68417085e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sn, PBC = FTT (Configuration in file "config-Sn-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)) = 1606.1144774497657 2^p V(r_1,...,r_N) = 1606.114477449764 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 -1.58326346e+02 1.38898582e+02 -1.12403092e+02 | -1.58326346e+02 1.38898582e+02 -1.12403092e+02 1 2.82395899e+02 -9.28638727e+01 -1.11721740e+02 | 2.82395899e+02 -9.28638727e+01 -1.11721740e+02 2 1.08294838e+02 1.19866373e+02 1.60392567e+02 | 1.08294838e+02 1.19866373e+02 1.60392567e+02 3 -2.32364392e+02 -1.65901083e+02 6.37322643e+01 | -2.32364392e+02 -1.65901083e+02 6.37322643e+01 4 -1.58326346e+02 1.38898582e+02 -1.12403092e+02 | -1.58326346e+02 1.38898582e+02 -1.12403092e+02 5 2.82395899e+02 -9.28638727e+01 -1.11721740e+02 | 2.82395899e+02 -9.28638727e+01 -1.11721740e+02 6 1.08294838e+02 1.19866373e+02 1.60392567e+02 | 1.08294838e+02 1.19866373e+02 1.60392567e+02 7 -2.32364392e+02 -1.65901083e+02 6.37322643e+01 | -2.32364392e+02 -1.65901083e+02 6.37322643e+01 8 -1.58326346e+02 1.38898582e+02 -1.12403092e+02 | -1.58326346e+02 1.38898582e+02 -1.12403092e+02 9 2.82395899e+02 -9.28638727e+01 -1.11721740e+02 | 2.82395899e+02 -9.28638727e+01 -1.11721740e+02 10 1.08294838e+02 1.19866373e+02 1.60392567e+02 | 1.08294838e+02 1.19866373e+02 1.60392567e+02 11 -2.32364392e+02 -1.65901083e+02 6.37322643e+01 | -2.32364392e+02 -1.65901083e+02 6.37322643e+01 12 -1.58326346e+02 1.38898582e+02 -1.12403092e+02 | -1.58326346e+02 1.38898582e+02 -1.12403092e+02 13 2.82395899e+02 -9.28638727e+01 -1.11721740e+02 | 2.82395899e+02 -9.28638727e+01 -1.11721740e+02 14 1.08294838e+02 1.19866373e+02 1.60392567e+02 | 1.08294838e+02 1.19866373e+02 1.60392567e+02 15 -2.32364392e+02 -1.65901083e+02 6.37322643e+01 | -2.32364392e+02 -1.65901083e+02 6.37322643e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sn, PBC = FTF (Configuration in file "config-Sn-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)) = 489.58252934520624 2^p V(r_1,...,r_N) = 489.58252934520635 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 -1.30850891e+02 8.65891030e+01 -1.52001425e+02 | -1.30850891e+02 8.65891030e+01 -1.52001425e+02 1 1.03122227e+02 -7.39481398e+01 -7.32769927e+01 | 1.03122227e+02 -7.39481398e+01 -7.32769927e+01 2 1.66550883e+02 1.12704291e+01 8.05952046e+01 | 1.66550883e+02 1.12704291e+01 8.05952046e+01 3 -1.38822219e+02 -2.39113924e+01 1.44683213e+02 | -1.38822219e+02 -2.39113924e+01 1.44683213e+02 4 -1.30850891e+02 8.65891030e+01 -1.52001425e+02 | -1.30850891e+02 8.65891030e+01 -1.52001425e+02 5 1.03122227e+02 -7.39481398e+01 -7.32769927e+01 | 1.03122227e+02 -7.39481398e+01 -7.32769927e+01 6 1.66550883e+02 1.12704291e+01 8.05952046e+01 | 1.66550883e+02 1.12704291e+01 8.05952046e+01 7 -1.38822219e+02 -2.39113924e+01 1.44683213e+02 | -1.38822219e+02 -2.39113924e+01 1.44683213e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sn, PBC = FFT (Configuration in file "config-Sn-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)) = 646.3480256124767 2^p V(r_1,...,r_N) = 646.3480256124768 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 -1.27777337e+02 -1.75361429e+02 -9.31041795e+01 | -1.27777337e+02 -1.75361429e+02 -9.31041795e+01 1 1.67362406e+02 1.74076418e+02 -6.09741919e+01 | 1.67362406e+02 1.74076418e+02 -6.09741919e+01 2 1.15746967e+02 -2.05143283e+02 5.21711055e+01 | 1.15746967e+02 -2.05143283e+02 5.21711055e+01 3 -1.55332036e+02 2.06428294e+02 1.01907266e+02 | -1.55332036e+02 2.06428294e+02 1.01907266e+02 4 -1.27777337e+02 -1.75361429e+02 -9.31041795e+01 | -1.27777337e+02 -1.75361429e+02 -9.31041795e+01 5 1.67362406e+02 1.74076418e+02 -6.09741919e+01 | 1.67362406e+02 1.74076418e+02 -6.09741919e+01 6 1.15746967e+02 -2.05143283e+02 5.21711055e+01 | 1.15746967e+02 -2.05143283e+02 5.21711055e+01 7 -1.55332036e+02 2.06428294e+02 1.01907266e+02 | -1.55332036e+02 2.06428294e+02 1.01907266e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Pb Sn, PBC = TTT (Configuration in file "config-PbSn-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)) = 2550.9154230399963 2^p V(r_1,...,r_N) = 2550.915423040007 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 -1.67602829e+02 -1.56221352e+02 -1.64252156e+02 | -1.67602829e+02 -1.56221352e+02 -1.64252156e+02 1 1.63469079e+02 1.37978356e+02 -1.53665780e+02 | 1.63469079e+02 1.37978356e+02 -1.53665780e+02 2 9.18023075e+01 -1.08302125e+02 1.66930475e+02 | 9.18023075e+01 -1.08302125e+02 1.66930475e+02 3 -8.76685578e+01 1.26545122e+02 1.50987461e+02 | -8.76685578e+01 1.26545122e+02 1.50987461e+02 4 -1.67602829e+02 -1.56221352e+02 -1.64252156e+02 | -1.67602829e+02 -1.56221352e+02 -1.64252156e+02 5 1.63469079e+02 1.37978356e+02 -1.53665780e+02 | 1.63469079e+02 1.37978356e+02 -1.53665780e+02 6 9.18023075e+01 -1.08302125e+02 1.66930475e+02 | 9.18023075e+01 -1.08302125e+02 1.66930475e+02 7 -8.76685578e+01 1.26545122e+02 1.50987461e+02 | -8.76685578e+01 1.26545122e+02 1.50987461e+02 8 -1.67602829e+02 -1.56221352e+02 -1.64252156e+02 | -1.67602829e+02 -1.56221352e+02 -1.64252156e+02 9 1.63469079e+02 1.37978356e+02 -1.53665780e+02 | 1.63469079e+02 1.37978356e+02 -1.53665780e+02 10 9.18023075e+01 -1.08302125e+02 1.66930475e+02 | 9.18023075e+01 -1.08302125e+02 1.66930475e+02 11 -8.76685578e+01 1.26545122e+02 1.50987461e+02 | -8.76685578e+01 1.26545122e+02 1.50987461e+02 12 -1.67602829e+02 -1.56221352e+02 -1.64252156e+02 | -1.67602829e+02 -1.56221352e+02 -1.64252156e+02 13 1.63469079e+02 1.37978356e+02 -1.53665780e+02 | 1.63469079e+02 1.37978356e+02 -1.53665780e+02 14 9.18023075e+01 -1.08302125e+02 1.66930475e+02 | 9.18023075e+01 -1.08302125e+02 1.66930475e+02 15 -8.76685578e+01 1.26545122e+02 1.50987461e+02 | -8.76685578e+01 1.26545122e+02 1.50987461e+02 16 -1.67602829e+02 -1.56221352e+02 -1.64252156e+02 | -1.67602829e+02 -1.56221352e+02 -1.64252156e+02 17 1.63469079e+02 1.37978356e+02 -1.53665780e+02 | 1.63469079e+02 1.37978356e+02 -1.53665780e+02 18 9.18023075e+01 -1.08302125e+02 1.66930475e+02 | 9.18023075e+01 -1.08302125e+02 1.66930475e+02 19 -8.76685578e+01 1.26545122e+02 1.50987461e+02 | -8.76685578e+01 1.26545122e+02 1.50987461e+02 20 -1.67602829e+02 -1.56221352e+02 -1.64252156e+02 | -1.67602829e+02 -1.56221352e+02 -1.64252156e+02 21 1.63469079e+02 1.37978356e+02 -1.53665780e+02 | 1.63469079e+02 1.37978356e+02 -1.53665780e+02 22 9.18023075e+01 -1.08302125e+02 1.66930475e+02 | 9.18023075e+01 -1.08302125e+02 1.66930475e+02 23 -8.76685578e+01 1.26545122e+02 1.50987461e+02 | -8.76685578e+01 1.26545122e+02 1.50987461e+02 24 -1.67602829e+02 -1.56221352e+02 -1.64252156e+02 | -1.67602829e+02 -1.56221352e+02 -1.64252156e+02 25 1.63469079e+02 1.37978356e+02 -1.53665780e+02 | 1.63469079e+02 1.37978356e+02 -1.53665780e+02 26 9.18023075e+01 -1.08302125e+02 1.66930475e+02 | 9.18023075e+01 -1.08302125e+02 1.66930475e+02 27 -8.76685578e+01 1.26545122e+02 1.50987461e+02 | -8.76685578e+01 1.26545122e+02 1.50987461e+02 28 -1.67602829e+02 -1.56221352e+02 -1.64252156e+02 | -1.67602829e+02 -1.56221352e+02 -1.64252156e+02 29 1.63469079e+02 1.37978356e+02 -1.53665780e+02 | 1.63469079e+02 1.37978356e+02 -1.53665780e+02 30 9.18023075e+01 -1.08302125e+02 1.66930475e+02 | 9.18023075e+01 -1.08302125e+02 1.66930475e+02 31 -8.76685578e+01 1.26545122e+02 1.50987461e+02 | -8.76685578e+01 1.26545122e+02 1.50987461e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Pb Sn, PBC = TTF (Configuration in file "config-PbSn-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)) = 648.86064884554 2^p V(r_1,...,r_N) = 648.8606488455393 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 6.48850213e+01 -3.65592039e+01 -1.76037870e+02 | 6.48850213e+01 -3.65592039e+01 -1.76037870e+02 1 -3.35811885e+01 7.15878070e+01 -1.46964938e+02 | -3.35811885e+01 7.15878070e+01 -1.46964938e+02 2 -6.90520965e+01 -7.07471579e+01 2.10046431e+02 | -6.90520965e+01 -7.07471579e+01 2.10046431e+02 3 3.77482637e+01 3.57185548e+01 1.12956377e+02 | 3.77482637e+01 3.57185548e+01 1.12956377e+02 4 6.48850213e+01 -3.65592039e+01 -1.76037870e+02 | 6.48850213e+01 -3.65592039e+01 -1.76037870e+02 5 -3.35811885e+01 7.15878070e+01 -1.46964938e+02 | -3.35811885e+01 7.15878070e+01 -1.46964938e+02 6 -6.90520965e+01 -7.07471579e+01 2.10046431e+02 | -6.90520965e+01 -7.07471579e+01 2.10046431e+02 7 3.77482637e+01 3.57185548e+01 1.12956377e+02 | 3.77482637e+01 3.57185548e+01 1.12956377e+02 8 6.48850213e+01 -3.65592039e+01 -1.76037870e+02 | 6.48850213e+01 -3.65592039e+01 -1.76037870e+02 9 -3.35811885e+01 7.15878070e+01 -1.46964938e+02 | -3.35811885e+01 7.15878070e+01 -1.46964938e+02 10 -6.90520965e+01 -7.07471579e+01 2.10046431e+02 | -6.90520965e+01 -7.07471579e+01 2.10046431e+02 11 3.77482637e+01 3.57185548e+01 1.12956377e+02 | 3.77482637e+01 3.57185548e+01 1.12956377e+02 12 6.48850213e+01 -3.65592039e+01 -1.76037870e+02 | 6.48850213e+01 -3.65592039e+01 -1.76037870e+02 13 -3.35811885e+01 7.15878070e+01 -1.46964938e+02 | -3.35811885e+01 7.15878070e+01 -1.46964938e+02 14 -6.90520965e+01 -7.07471579e+01 2.10046431e+02 | -6.90520965e+01 -7.07471579e+01 2.10046431e+02 15 3.77482637e+01 3.57185548e+01 1.12956377e+02 | 3.77482637e+01 3.57185548e+01 1.12956377e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Pb Sn, PBC = TFT (Configuration in file "config-PbSn-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)) = 1029.8199920997442 2^p V(r_1,...,r_N) = 1029.819992099744 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 -8.32127656e+01 -2.16775048e+02 -8.50956251e+01 | -8.32127656e+01 -2.16775048e+02 -8.50956251e+01 1 6.89800203e+01 2.65017001e+02 -7.70093531e+01 | 6.89800203e+01 2.65017001e+02 -7.70093531e+01 2 8.92258603e+01 -2.61814459e+02 1.16425628e+02 | 8.92258603e+01 -2.61814459e+02 1.16425628e+02 3 -7.49931150e+01 2.13572505e+02 4.56793502e+01 | -7.49931150e+01 2.13572505e+02 4.56793502e+01 4 -8.32127656e+01 -2.16775048e+02 -8.50956251e+01 | -8.32127656e+01 -2.16775048e+02 -8.50956251e+01 5 6.89800203e+01 2.65017001e+02 -7.70093531e+01 | 6.89800203e+01 2.65017001e+02 -7.70093531e+01 6 8.92258603e+01 -2.61814459e+02 1.16425628e+02 | 8.92258603e+01 -2.61814459e+02 1.16425628e+02 7 -7.49931150e+01 2.13572505e+02 4.56793502e+01 | -7.49931150e+01 2.13572505e+02 4.56793502e+01 8 -8.32127656e+01 -2.16775048e+02 -8.50956251e+01 | -8.32127656e+01 -2.16775048e+02 -8.50956251e+01 9 6.89800203e+01 2.65017001e+02 -7.70093531e+01 | 6.89800203e+01 2.65017001e+02 -7.70093531e+01 10 8.92258603e+01 -2.61814459e+02 1.16425628e+02 | 8.92258603e+01 -2.61814459e+02 1.16425628e+02 11 -7.49931150e+01 2.13572505e+02 4.56793502e+01 | -7.49931150e+01 2.13572505e+02 4.56793502e+01 12 -8.32127656e+01 -2.16775048e+02 -8.50956251e+01 | -8.32127656e+01 -2.16775048e+02 -8.50956251e+01 13 6.89800203e+01 2.65017001e+02 -7.70093531e+01 | 6.89800203e+01 2.65017001e+02 -7.70093531e+01 14 8.92258603e+01 -2.61814459e+02 1.16425628e+02 | 8.92258603e+01 -2.61814459e+02 1.16425628e+02 15 -7.49931150e+01 2.13572505e+02 4.56793502e+01 | -7.49931150e+01 2.13572505e+02 4.56793502e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Pb Sn, PBC = TFF (Configuration in file "config-PbSn-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)) = 415.62949227815653 2^p V(r_1,...,r_N) = 415.6294922781567 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 3.52694056e+00 -1.93095797e+02 -1.32391555e+02 | 3.52694056e+00 -1.93095797e+02 -1.32391555e+02 1 -7.51929116e+00 1.95665419e+02 -1.21289344e+02 | -7.51929116e+00 1.95665419e+02 -1.21289344e+02 2 5.32296919e+01 -1.84948876e+02 1.78386487e+02 | 5.32296919e+01 -1.84948876e+02 1.78386487e+02 3 -4.92373413e+01 1.82379254e+02 7.52944126e+01 | -4.92373413e+01 1.82379254e+02 7.52944126e+01 4 3.52694056e+00 -1.93095797e+02 -1.32391555e+02 | 3.52694056e+00 -1.93095797e+02 -1.32391555e+02 5 -7.51929116e+00 1.95665419e+02 -1.21289344e+02 | -7.51929116e+00 1.95665419e+02 -1.21289344e+02 6 5.32296919e+01 -1.84948876e+02 1.78386487e+02 | 5.32296919e+01 -1.84948876e+02 1.78386487e+02 7 -4.92373413e+01 1.82379254e+02 7.52944126e+01 | -4.92373413e+01 1.82379254e+02 7.52944126e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Pb Sn, PBC = FTT (Configuration in file "config-PbSn-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)) = 1214.0307032759154 2^p V(r_1,...,r_N) = 1214.0307032759163 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 -2.00641566e+02 -3.58391519e+01 -1.24630016e+02 | -2.00641566e+02 -3.58391519e+01 -1.24630016e+02 1 1.90918858e+02 3.67197320e+01 -7.24246733e+01 | 1.90918858e+02 3.67197320e+01 -7.24246733e+01 2 1.98379524e+02 -4.93222974e+01 1.30237556e+02 | 1.98379524e+02 -4.93222974e+01 1.30237556e+02 3 -1.88656816e+02 4.84417173e+01 6.68171333e+01 | -1.88656816e+02 4.84417173e+01 6.68171333e+01 4 -2.00641566e+02 -3.58391519e+01 -1.24630016e+02 | -2.00641566e+02 -3.58391519e+01 -1.24630016e+02 5 1.90918858e+02 3.67197320e+01 -7.24246733e+01 | 1.90918858e+02 3.67197320e+01 -7.24246733e+01 6 1.98379524e+02 -4.93222974e+01 1.30237556e+02 | 1.98379524e+02 -4.93222974e+01 1.30237556e+02 7 -1.88656816e+02 4.84417173e+01 6.68171333e+01 | -1.88656816e+02 4.84417173e+01 6.68171333e+01 8 -2.00641566e+02 -3.58391519e+01 -1.24630016e+02 | -2.00641566e+02 -3.58391519e+01 -1.24630016e+02 9 1.90918858e+02 3.67197320e+01 -7.24246733e+01 | 1.90918858e+02 3.67197320e+01 -7.24246733e+01 10 1.98379524e+02 -4.93222974e+01 1.30237556e+02 | 1.98379524e+02 -4.93222974e+01 1.30237556e+02 11 -1.88656816e+02 4.84417173e+01 6.68171333e+01 | -1.88656816e+02 4.84417173e+01 6.68171333e+01 12 -2.00641566e+02 -3.58391519e+01 -1.24630016e+02 | -2.00641566e+02 -3.58391519e+01 -1.24630016e+02 13 1.90918858e+02 3.67197320e+01 -7.24246733e+01 | 1.90918858e+02 3.67197320e+01 -7.24246733e+01 14 1.98379524e+02 -4.93222974e+01 1.30237556e+02 | 1.98379524e+02 -4.93222974e+01 1.30237556e+02 15 -1.88656816e+02 4.84417173e+01 6.68171333e+01 | -1.88656816e+02 4.84417173e+01 6.68171333e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Pb Sn, PBC = FTF (Configuration in file "config-PbSn-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)) = 415.9385749618745 2^p V(r_1,...,r_N) = 415.93857496187445 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 -1.35703992e+02 -5.20691581e+01 -1.64634439e+02 | -1.35703992e+02 -5.20691581e+01 -1.64634439e+02 1 8.97080943e+01 3.97055307e+01 -1.43877268e+02 | 8.97080943e+01 3.97055307e+01 -1.43877268e+02 2 1.71062377e+02 -5.88480373e+01 1.63409112e+02 | 1.71062377e+02 -5.88480373e+01 1.63409112e+02 3 -1.25066479e+02 7.12116647e+01 1.45102595e+02 | -1.25066479e+02 7.12116647e+01 1.45102595e+02 4 -1.35703992e+02 -5.20691581e+01 -1.64634439e+02 | -1.35703992e+02 -5.20691581e+01 -1.64634439e+02 5 8.97080943e+01 3.97055307e+01 -1.43877268e+02 | 8.97080943e+01 3.97055307e+01 -1.43877268e+02 6 1.71062377e+02 -5.88480373e+01 1.63409112e+02 | 1.71062377e+02 -5.88480373e+01 1.63409112e+02 7 -1.25066479e+02 7.12116647e+01 1.45102595e+02 | -1.25066479e+02 7.12116647e+01 1.45102595e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Pb Sn, PBC = FFT (Configuration in file "config-PbSn-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)) = 319.6732781563202 2^p V(r_1,...,r_N) = 319.67327815632 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 -1.76933696e+02 -1.28175671e+02 -7.16716706e+01 | -1.76933696e+02 -1.28175671e+02 -7.16716706e+01 1 1.40357555e+02 9.53246228e+01 -4.03543767e+01 | 1.40357555e+02 9.53246228e+01 -4.03543767e+01 2 1.66699118e+02 -1.18143503e+02 7.31601632e+01 | 1.66699118e+02 -1.18143503e+02 7.31601632e+01 3 -1.30122977e+02 1.50994551e+02 3.88658841e+01 | -1.30122977e+02 1.50994551e+02 3.88658841e+01 4 -1.76933696e+02 -1.28175671e+02 -7.16716706e+01 | -1.76933696e+02 -1.28175671e+02 -7.16716706e+01 5 1.40357555e+02 9.53246228e+01 -4.03543767e+01 | 1.40357555e+02 9.53246228e+01 -4.03543767e+01 6 1.66699118e+02 -1.18143503e+02 7.31601632e+01 | 1.66699118e+02 -1.18143503e+02 7.31601632e+01 7 -1.30122977e+02 1.50994551e+02 3.88658841e+01 | -1.30122977e+02 1.50994551e+02 3.88658841e+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.