!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Dynamo_TehranchiCurtin_2010_NiH__MO_535504325462_003 Supported species : H Ni random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTT (Configuration in file "config-H-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)) = -39.129366470459594 2^p V(r_1,...,r_N) = -39.12936647045977 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 -9.31191455e-01 1.45756221e+00 4.69089728e-01 | -9.31191455e-01 1.45756221e+00 4.69089728e-01 1 1.82182193e+00 -9.49319889e-01 -4.98468882e-01 | 1.82182193e+00 -9.49319889e-01 -4.98468882e-01 2 2.26709577e-01 1.35602361e-01 6.95180319e-01 | 2.26709577e-01 1.35602361e-01 6.95180319e-01 3 -1.11734005e+00 -6.43844684e-01 -6.65801165e-01 | -1.11734005e+00 -6.43844684e-01 -6.65801165e-01 4 -9.31191455e-01 1.45756221e+00 4.69089728e-01 | -9.31191455e-01 1.45756221e+00 4.69089728e-01 5 1.82182193e+00 -9.49319889e-01 -4.98468882e-01 | 1.82182193e+00 -9.49319889e-01 -4.98468882e-01 6 2.26709577e-01 1.35602361e-01 6.95180319e-01 | 2.26709577e-01 1.35602361e-01 6.95180319e-01 7 -1.11734005e+00 -6.43844684e-01 -6.65801165e-01 | -1.11734005e+00 -6.43844684e-01 -6.65801165e-01 8 -9.31191455e-01 1.45756221e+00 4.69089728e-01 | -9.31191455e-01 1.45756221e+00 4.69089728e-01 9 1.82182193e+00 -9.49319889e-01 -4.98468882e-01 | 1.82182193e+00 -9.49319889e-01 -4.98468882e-01 10 2.26709577e-01 1.35602361e-01 6.95180319e-01 | 2.26709577e-01 1.35602361e-01 6.95180319e-01 11 -1.11734005e+00 -6.43844684e-01 -6.65801165e-01 | -1.11734005e+00 -6.43844684e-01 -6.65801165e-01 12 -9.31191455e-01 1.45756221e+00 4.69089728e-01 | -9.31191455e-01 1.45756221e+00 4.69089728e-01 13 1.82182193e+00 -9.49319889e-01 -4.98468882e-01 | 1.82182193e+00 -9.49319889e-01 -4.98468882e-01 14 2.26709577e-01 1.35602361e-01 6.95180319e-01 | 2.26709577e-01 1.35602361e-01 6.95180319e-01 15 -1.11734005e+00 -6.43844684e-01 -6.65801165e-01 | -1.11734005e+00 -6.43844684e-01 -6.65801165e-01 16 -9.31191455e-01 1.45756221e+00 4.69089728e-01 | -9.31191455e-01 1.45756221e+00 4.69089728e-01 17 1.82182193e+00 -9.49319889e-01 -4.98468882e-01 | 1.82182193e+00 -9.49319889e-01 -4.98468882e-01 18 2.26709577e-01 1.35602361e-01 6.95180319e-01 | 2.26709577e-01 1.35602361e-01 6.95180319e-01 19 -1.11734005e+00 -6.43844684e-01 -6.65801165e-01 | -1.11734005e+00 -6.43844684e-01 -6.65801165e-01 20 -9.31191455e-01 1.45756221e+00 4.69089728e-01 | -9.31191455e-01 1.45756221e+00 4.69089728e-01 21 1.82182193e+00 -9.49319889e-01 -4.98468882e-01 | 1.82182193e+00 -9.49319889e-01 -4.98468882e-01 22 2.26709577e-01 1.35602361e-01 6.95180319e-01 | 2.26709577e-01 1.35602361e-01 6.95180319e-01 23 -1.11734005e+00 -6.43844684e-01 -6.65801165e-01 | -1.11734005e+00 -6.43844684e-01 -6.65801165e-01 24 -9.31191455e-01 1.45756221e+00 4.69089728e-01 | -9.31191455e-01 1.45756221e+00 4.69089728e-01 25 1.82182193e+00 -9.49319889e-01 -4.98468882e-01 | 1.82182193e+00 -9.49319889e-01 -4.98468882e-01 26 2.26709577e-01 1.35602361e-01 6.95180319e-01 | 2.26709577e-01 1.35602361e-01 6.95180319e-01 27 -1.11734005e+00 -6.43844684e-01 -6.65801165e-01 | -1.11734005e+00 -6.43844684e-01 -6.65801165e-01 28 -9.31191455e-01 1.45756221e+00 4.69089728e-01 | -9.31191455e-01 1.45756221e+00 4.69089728e-01 29 1.82182193e+00 -9.49319889e-01 -4.98468882e-01 | 1.82182193e+00 -9.49319889e-01 -4.98468882e-01 30 2.26709577e-01 1.35602361e-01 6.95180319e-01 | 2.26709577e-01 1.35602361e-01 6.95180319e-01 31 -1.11734005e+00 -6.43844684e-01 -6.65801165e-01 | -1.11734005e+00 -6.43844684e-01 -6.65801165e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTF (Configuration in file "config-H-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)) = -14.924600202586454 2^p V(r_1,...,r_N) = -14.924600202586445 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 8.82700506e-01 1.40903406e+00 1.79252171e+00 | 8.82700506e-01 1.40903406e+00 1.79252171e+00 1 -1.56259214e+00 -1.89941256e+00 2.27240399e+00 | -1.56259214e+00 -1.89941256e+00 2.27240399e+00 2 1.45321866e-01 1.34630273e+00 -2.09567048e+00 | 1.45321866e-01 1.34630273e+00 -2.09567048e+00 3 5.34569773e-01 -8.55924223e-01 -1.96925522e+00 | 5.34569773e-01 -8.55924223e-01 -1.96925522e+00 4 8.82700506e-01 1.40903406e+00 1.79252171e+00 | 8.82700506e-01 1.40903406e+00 1.79252171e+00 5 -1.56259214e+00 -1.89941256e+00 2.27240399e+00 | -1.56259214e+00 -1.89941256e+00 2.27240399e+00 6 1.45321866e-01 1.34630273e+00 -2.09567048e+00 | 1.45321866e-01 1.34630273e+00 -2.09567048e+00 7 5.34569773e-01 -8.55924223e-01 -1.96925522e+00 | 5.34569773e-01 -8.55924223e-01 -1.96925522e+00 8 8.82700506e-01 1.40903406e+00 1.79252171e+00 | 8.82700506e-01 1.40903406e+00 1.79252171e+00 9 -1.56259214e+00 -1.89941256e+00 2.27240399e+00 | -1.56259214e+00 -1.89941256e+00 2.27240399e+00 10 1.45321866e-01 1.34630273e+00 -2.09567048e+00 | 1.45321866e-01 1.34630273e+00 -2.09567048e+00 11 5.34569773e-01 -8.55924223e-01 -1.96925522e+00 | 5.34569773e-01 -8.55924223e-01 -1.96925522e+00 12 8.82700506e-01 1.40903406e+00 1.79252171e+00 | 8.82700506e-01 1.40903406e+00 1.79252171e+00 13 -1.56259214e+00 -1.89941256e+00 2.27240399e+00 | -1.56259214e+00 -1.89941256e+00 2.27240399e+00 14 1.45321866e-01 1.34630273e+00 -2.09567048e+00 | 1.45321866e-01 1.34630273e+00 -2.09567048e+00 15 5.34569773e-01 -8.55924223e-01 -1.96925522e+00 | 5.34569773e-01 -8.55924223e-01 -1.96925522e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFT (Configuration in file "config-H-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)) = -18.50418890025637 2^p V(r_1,...,r_N) = -18.504188900256384 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 1.92236597e+00 2.01587087e+00 -1.12034827e+00 | 1.92236597e+00 2.01587087e+00 -1.12034827e+00 1 -1.95729758e+00 -2.13254271e+00 -1.31091082e+00 | -1.95729758e+00 -2.13254271e+00 -1.31091082e+00 2 -2.09429739e+00 2.43284124e+00 1.53037327e+00 | -2.09429739e+00 2.43284124e+00 1.53037327e+00 3 2.12922899e+00 -2.31616940e+00 9.00885816e-01 | 2.12922899e+00 -2.31616940e+00 9.00885816e-01 4 1.92236597e+00 2.01587087e+00 -1.12034827e+00 | 1.92236597e+00 2.01587087e+00 -1.12034827e+00 5 -1.95729758e+00 -2.13254271e+00 -1.31091082e+00 | -1.95729758e+00 -2.13254271e+00 -1.31091082e+00 6 -2.09429739e+00 2.43284124e+00 1.53037327e+00 | -2.09429739e+00 2.43284124e+00 1.53037327e+00 7 2.12922899e+00 -2.31616940e+00 9.00885816e-01 | 2.12922899e+00 -2.31616940e+00 9.00885816e-01 8 1.92236597e+00 2.01587087e+00 -1.12034827e+00 | 1.92236597e+00 2.01587087e+00 -1.12034827e+00 9 -1.95729758e+00 -2.13254271e+00 -1.31091082e+00 | -1.95729758e+00 -2.13254271e+00 -1.31091082e+00 10 -2.09429739e+00 2.43284124e+00 1.53037327e+00 | -2.09429739e+00 2.43284124e+00 1.53037327e+00 11 2.12922899e+00 -2.31616940e+00 9.00885816e-01 | 2.12922899e+00 -2.31616940e+00 9.00885816e-01 12 1.92236597e+00 2.01587087e+00 -1.12034827e+00 | 1.92236597e+00 2.01587087e+00 -1.12034827e+00 13 -1.95729758e+00 -2.13254271e+00 -1.31091082e+00 | -1.95729758e+00 -2.13254271e+00 -1.31091082e+00 14 -2.09429739e+00 2.43284124e+00 1.53037327e+00 | -2.09429739e+00 2.43284124e+00 1.53037327e+00 15 2.12922899e+00 -2.31616940e+00 9.00885816e-01 | 2.12922899e+00 -2.31616940e+00 9.00885816e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFF (Configuration in file "config-H-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)) = -3.8603453830633963 2^p V(r_1,...,r_N) = -3.860345383063397 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 1.41789919e+00 2.25571936e+00 1.13215259e+00 | 1.41789919e+00 2.25571936e+00 1.13215259e+00 1 -1.53266159e+00 -2.34806213e+00 1.41022489e+00 | -1.53266159e+00 -2.34806213e+00 1.41022489e+00 2 -9.10074403e-01 1.89085322e+00 -1.30752807e+00 | -9.10074403e-01 1.89085322e+00 -1.30752807e+00 3 1.02483680e+00 -1.79851045e+00 -1.23484941e+00 | 1.02483680e+00 -1.79851045e+00 -1.23484941e+00 4 1.41789919e+00 2.25571936e+00 1.13215259e+00 | 1.41789919e+00 2.25571936e+00 1.13215259e+00 5 -1.53266159e+00 -2.34806213e+00 1.41022489e+00 | -1.53266159e+00 -2.34806213e+00 1.41022489e+00 6 -9.10074403e-01 1.89085322e+00 -1.30752807e+00 | -9.10074403e-01 1.89085322e+00 -1.30752807e+00 7 1.02483680e+00 -1.79851045e+00 -1.23484941e+00 | 1.02483680e+00 -1.79851045e+00 -1.23484941e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTT (Configuration in file "config-H-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)) = -18.147745073518923 2^p V(r_1,...,r_N) = -18.14774507351895 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 2.01446006e+00 8.24418304e-01 -1.99527334e+00 | 2.01446006e+00 8.24418304e-01 -1.99527334e+00 1 -1.65558918e+00 1.44172016e+00 -3.95089223e-01 | -1.65558918e+00 1.44172016e+00 -3.95089223e-01 2 -2.19039645e+00 -1.14686605e+00 6.34718827e-01 | -2.19039645e+00 -1.14686605e+00 6.34718827e-01 3 1.83152557e+00 -1.11927241e+00 1.75564373e+00 | 1.83152557e+00 -1.11927241e+00 1.75564373e+00 4 2.01446006e+00 8.24418304e-01 -1.99527334e+00 | 2.01446006e+00 8.24418304e-01 -1.99527334e+00 5 -1.65558918e+00 1.44172016e+00 -3.95089223e-01 | -1.65558918e+00 1.44172016e+00 -3.95089223e-01 6 -2.19039645e+00 -1.14686605e+00 6.34718827e-01 | -2.19039645e+00 -1.14686605e+00 6.34718827e-01 7 1.83152557e+00 -1.11927241e+00 1.75564373e+00 | 1.83152557e+00 -1.11927241e+00 1.75564373e+00 8 2.01446006e+00 8.24418304e-01 -1.99527334e+00 | 2.01446006e+00 8.24418304e-01 -1.99527334e+00 9 -1.65558918e+00 1.44172016e+00 -3.95089223e-01 | -1.65558918e+00 1.44172016e+00 -3.95089223e-01 10 -2.19039645e+00 -1.14686605e+00 6.34718827e-01 | -2.19039645e+00 -1.14686605e+00 6.34718827e-01 11 1.83152557e+00 -1.11927241e+00 1.75564373e+00 | 1.83152557e+00 -1.11927241e+00 1.75564373e+00 12 2.01446006e+00 8.24418304e-01 -1.99527334e+00 | 2.01446006e+00 8.24418304e-01 -1.99527334e+00 13 -1.65558918e+00 1.44172016e+00 -3.95089223e-01 | -1.65558918e+00 1.44172016e+00 -3.95089223e-01 14 -2.19039645e+00 -1.14686605e+00 6.34718827e-01 | -2.19039645e+00 -1.14686605e+00 6.34718827e-01 15 1.83152557e+00 -1.11927241e+00 1.75564373e+00 | 1.83152557e+00 -1.11927241e+00 1.75564373e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTF (Configuration in file "config-H-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)) = -8.400374894901914 2^p V(r_1,...,r_N) = -8.400374894901912 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 2.12977685e+00 1.13792422e+00 2.78337743e+00 | 2.12977685e+00 1.13792422e+00 2.78337743e+00 1 -2.15084360e+00 -1.78932047e-02 2.35776451e+00 | -2.15084360e+00 -1.78932047e-02 2.35776451e+00 2 -2.22783693e+00 3.44280667e-01 -2.54212466e+00 | -2.22783693e+00 3.44280667e-01 -2.54212466e+00 3 2.24890368e+00 -1.46431169e+00 -2.59901729e+00 | 2.24890368e+00 -1.46431169e+00 -2.59901729e+00 4 2.12977685e+00 1.13792422e+00 2.78337743e+00 | 2.12977685e+00 1.13792422e+00 2.78337743e+00 5 -2.15084360e+00 -1.78932047e-02 2.35776451e+00 | -2.15084360e+00 -1.78932047e-02 2.35776451e+00 6 -2.22783693e+00 3.44280667e-01 -2.54212466e+00 | -2.22783693e+00 3.44280667e-01 -2.54212466e+00 7 2.24890368e+00 -1.46431169e+00 -2.59901729e+00 | 2.24890368e+00 -1.46431169e+00 -2.59901729e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FFT (Configuration in file "config-H-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)) = -9.832632560217705 2^p V(r_1,...,r_N) = -9.832632560217707 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 1.91053651e+00 2.35192524e+00 -8.85145389e-01 | 1.91053651e+00 2.35192524e+00 -8.85145389e-01 1 -2.05511888e+00 -2.13012808e+00 -5.57997168e-01 | -2.05511888e+00 -2.13012808e+00 -5.57997168e-01 2 -2.61480028e+00 2.51039942e+00 5.30903020e-01 | -2.61480028e+00 2.51039942e+00 5.30903020e-01 3 2.75938265e+00 -2.73219658e+00 9.12239538e-01 | 2.75938265e+00 -2.73219658e+00 9.12239538e-01 4 1.91053651e+00 2.35192524e+00 -8.85145389e-01 | 1.91053651e+00 2.35192524e+00 -8.85145389e-01 5 -2.05511888e+00 -2.13012808e+00 -5.57997168e-01 | -2.05511888e+00 -2.13012808e+00 -5.57997168e-01 6 -2.61480028e+00 2.51039942e+00 5.30903020e-01 | -2.61480028e+00 2.51039942e+00 5.30903020e-01 7 2.75938265e+00 -2.73219658e+00 9.12239538e-01 | 2.75938265e+00 -2.73219658e+00 9.12239538e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTT (Configuration in file "config-Ni-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)) = -41.28707623112891 2^p V(r_1,...,r_N) = -41.28707623112882 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 -9.35825283e-02 -8.65984239e+00 9.12760439e+00 | -9.35825283e-02 -8.65984239e+00 9.12760439e+00 1 3.05496357e+00 4.25255818e+00 -4.56123711e+00 | 3.05496357e+00 4.25255818e+00 -4.56123711e+00 2 -2.83933349e+00 -5.79438138e+00 -2.45163951e+00 | -2.83933349e+00 -5.79438138e+00 -2.45163951e+00 3 -1.22047551e-01 1.02016656e+01 -2.11472777e+00 | -1.22047551e-01 1.02016656e+01 -2.11472777e+00 4 -9.35825283e-02 -8.65984239e+00 9.12760439e+00 | -9.35825283e-02 -8.65984239e+00 9.12760439e+00 5 3.05496357e+00 4.25255818e+00 -4.56123711e+00 | 3.05496357e+00 4.25255818e+00 -4.56123711e+00 6 -2.83933349e+00 -5.79438138e+00 -2.45163951e+00 | -2.83933349e+00 -5.79438138e+00 -2.45163951e+00 7 -1.22047551e-01 1.02016656e+01 -2.11472777e+00 | -1.22047551e-01 1.02016656e+01 -2.11472777e+00 8 -9.35825283e-02 -8.65984239e+00 9.12760439e+00 | -9.35825283e-02 -8.65984239e+00 9.12760439e+00 9 3.05496357e+00 4.25255818e+00 -4.56123711e+00 | 3.05496357e+00 4.25255818e+00 -4.56123711e+00 10 -2.83933349e+00 -5.79438138e+00 -2.45163951e+00 | -2.83933349e+00 -5.79438138e+00 -2.45163951e+00 11 -1.22047551e-01 1.02016656e+01 -2.11472777e+00 | -1.22047551e-01 1.02016656e+01 -2.11472777e+00 12 -9.35825283e-02 -8.65984239e+00 9.12760439e+00 | -9.35825283e-02 -8.65984239e+00 9.12760439e+00 13 3.05496357e+00 4.25255818e+00 -4.56123711e+00 | 3.05496357e+00 4.25255818e+00 -4.56123711e+00 14 -2.83933349e+00 -5.79438138e+00 -2.45163951e+00 | -2.83933349e+00 -5.79438138e+00 -2.45163951e+00 15 -1.22047551e-01 1.02016656e+01 -2.11472777e+00 | -1.22047551e-01 1.02016656e+01 -2.11472777e+00 16 -9.35825283e-02 -8.65984239e+00 9.12760439e+00 | -9.35825283e-02 -8.65984239e+00 9.12760439e+00 17 3.05496357e+00 4.25255818e+00 -4.56123711e+00 | 3.05496357e+00 4.25255818e+00 -4.56123711e+00 18 -2.83933349e+00 -5.79438138e+00 -2.45163951e+00 | -2.83933349e+00 -5.79438138e+00 -2.45163951e+00 19 -1.22047551e-01 1.02016656e+01 -2.11472777e+00 | -1.22047551e-01 1.02016656e+01 -2.11472777e+00 20 -9.35825283e-02 -8.65984239e+00 9.12760439e+00 | -9.35825283e-02 -8.65984239e+00 9.12760439e+00 21 3.05496357e+00 4.25255818e+00 -4.56123711e+00 | 3.05496357e+00 4.25255818e+00 -4.56123711e+00 22 -2.83933349e+00 -5.79438138e+00 -2.45163951e+00 | -2.83933349e+00 -5.79438138e+00 -2.45163951e+00 23 -1.22047551e-01 1.02016656e+01 -2.11472777e+00 | -1.22047551e-01 1.02016656e+01 -2.11472777e+00 24 -9.35825283e-02 -8.65984239e+00 9.12760439e+00 | -9.35825283e-02 -8.65984239e+00 9.12760439e+00 25 3.05496357e+00 4.25255818e+00 -4.56123711e+00 | 3.05496357e+00 4.25255818e+00 -4.56123711e+00 26 -2.83933349e+00 -5.79438138e+00 -2.45163951e+00 | -2.83933349e+00 -5.79438138e+00 -2.45163951e+00 27 -1.22047551e-01 1.02016656e+01 -2.11472777e+00 | -1.22047551e-01 1.02016656e+01 -2.11472777e+00 28 -9.35825283e-02 -8.65984239e+00 9.12760439e+00 | -9.35825283e-02 -8.65984239e+00 9.12760439e+00 29 3.05496357e+00 4.25255818e+00 -4.56123711e+00 | 3.05496357e+00 4.25255818e+00 -4.56123711e+00 30 -2.83933349e+00 -5.79438138e+00 -2.45163951e+00 | -2.83933349e+00 -5.79438138e+00 -2.45163951e+00 31 -1.22047551e-01 1.02016656e+01 -2.11472777e+00 | -1.22047551e-01 1.02016656e+01 -2.11472777e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTF (Configuration in file "config-Ni-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)) = -27.30559082679057 2^p V(r_1,...,r_N) = -27.305590826790638 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 -3.09968553e+00 -6.72056370e+00 -6.61379333e+00 | -3.09968553e+00 -6.72056370e+00 -6.61379333e+00 1 2.24804501e+00 4.03852501e+00 -7.68936718e+00 | 2.24804501e+00 4.03852501e+00 -7.68936718e+00 2 -3.62202931e+00 5.17711464e+00 6.51216453e+00 | -3.62202931e+00 5.17711464e+00 6.51216453e+00 3 4.47366983e+00 -2.49507595e+00 7.79099597e+00 | 4.47366983e+00 -2.49507595e+00 7.79099597e+00 4 -3.09968553e+00 -6.72056370e+00 -6.61379333e+00 | -3.09968553e+00 -6.72056370e+00 -6.61379333e+00 5 2.24804501e+00 4.03852501e+00 -7.68936718e+00 | 2.24804501e+00 4.03852501e+00 -7.68936718e+00 6 -3.62202931e+00 5.17711464e+00 6.51216453e+00 | -3.62202931e+00 5.17711464e+00 6.51216453e+00 7 4.47366983e+00 -2.49507595e+00 7.79099597e+00 | 4.47366983e+00 -2.49507595e+00 7.79099597e+00 8 -3.09968553e+00 -6.72056370e+00 -6.61379333e+00 | -3.09968553e+00 -6.72056370e+00 -6.61379333e+00 9 2.24804501e+00 4.03852501e+00 -7.68936718e+00 | 2.24804501e+00 4.03852501e+00 -7.68936718e+00 10 -3.62202931e+00 5.17711464e+00 6.51216453e+00 | -3.62202931e+00 5.17711464e+00 6.51216453e+00 11 4.47366983e+00 -2.49507595e+00 7.79099597e+00 | 4.47366983e+00 -2.49507595e+00 7.79099597e+00 12 -3.09968553e+00 -6.72056370e+00 -6.61379333e+00 | -3.09968553e+00 -6.72056370e+00 -6.61379333e+00 13 2.24804501e+00 4.03852501e+00 -7.68936718e+00 | 2.24804501e+00 4.03852501e+00 -7.68936718e+00 14 -3.62202931e+00 5.17711464e+00 6.51216453e+00 | -3.62202931e+00 5.17711464e+00 6.51216453e+00 15 4.47366983e+00 -2.49507595e+00 7.79099597e+00 | 4.47366983e+00 -2.49507595e+00 7.79099597e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFT (Configuration in file "config-Ni-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)) = 9.008476162223541 2^p V(r_1,...,r_N) = 9.00847616222352 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 6.19740334e+00 -1.37910333e+01 8.75888583e+00 | 6.19740334e+00 -1.37910333e+01 8.75888583e+00 1 -9.19682503e+00 1.48233166e+01 8.26068850e+00 | -9.19682503e+00 1.48233166e+01 8.26068850e+00 2 -5.19755055e+00 -1.37883050e+01 -1.15412226e+01 | -5.19755055e+00 -1.37883050e+01 -1.15412226e+01 3 8.19697225e+00 1.27560216e+01 -5.47835171e+00 | 8.19697225e+00 1.27560216e+01 -5.47835171e+00 4 6.19740334e+00 -1.37910333e+01 8.75888583e+00 | 6.19740334e+00 -1.37910333e+01 8.75888583e+00 5 -9.19682503e+00 1.48233166e+01 8.26068850e+00 | -9.19682503e+00 1.48233166e+01 8.26068850e+00 6 -5.19755055e+00 -1.37883050e+01 -1.15412226e+01 | -5.19755055e+00 -1.37883050e+01 -1.15412226e+01 7 8.19697225e+00 1.27560216e+01 -5.47835171e+00 | 8.19697225e+00 1.27560216e+01 -5.47835171e+00 8 6.19740334e+00 -1.37910333e+01 8.75888583e+00 | 6.19740334e+00 -1.37910333e+01 8.75888583e+00 9 -9.19682503e+00 1.48233166e+01 8.26068850e+00 | -9.19682503e+00 1.48233166e+01 8.26068850e+00 10 -5.19755055e+00 -1.37883050e+01 -1.15412226e+01 | -5.19755055e+00 -1.37883050e+01 -1.15412226e+01 11 8.19697225e+00 1.27560216e+01 -5.47835171e+00 | 8.19697225e+00 1.27560216e+01 -5.47835171e+00 12 6.19740334e+00 -1.37910333e+01 8.75888583e+00 | 6.19740334e+00 -1.37910333e+01 8.75888583e+00 13 -9.19682503e+00 1.48233166e+01 8.26068850e+00 | -9.19682503e+00 1.48233166e+01 8.26068850e+00 14 -5.19755055e+00 -1.37883050e+01 -1.15412226e+01 | -5.19755055e+00 -1.37883050e+01 -1.15412226e+01 15 8.19697225e+00 1.27560216e+01 -5.47835171e+00 | 8.19697225e+00 1.27560216e+01 -5.47835171e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFF (Configuration in file "config-Ni-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)) = -1.1321263360061733 2^p V(r_1,...,r_N) = -1.1321263360061682 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 -3.74737679e+00 -8.31363086e+00 -8.25204756e+00 | -3.74737679e+00 -8.31363086e+00 -8.25204756e+00 1 4.23049783e+00 1.42687437e+01 -1.02293230e+01 | 4.23049783e+00 1.42687437e+01 -1.02293230e+01 2 3.98210131e+00 -1.22026934e+01 1.24033895e+01 | 3.98210131e+00 -1.22026934e+01 1.24033895e+01 3 -4.46522234e+00 6.24758052e+00 6.07798109e+00 | -4.46522234e+00 6.24758052e+00 6.07798109e+00 4 -3.74737679e+00 -8.31363086e+00 -8.25204756e+00 | -3.74737679e+00 -8.31363086e+00 -8.25204756e+00 5 4.23049783e+00 1.42687437e+01 -1.02293230e+01 | 4.23049783e+00 1.42687437e+01 -1.02293230e+01 6 3.98210131e+00 -1.22026934e+01 1.24033895e+01 | 3.98210131e+00 -1.22026934e+01 1.24033895e+01 7 -4.46522234e+00 6.24758052e+00 6.07798109e+00 | -4.46522234e+00 6.24758052e+00 6.07798109e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTT (Configuration in file "config-Ni-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)) = -29.6239478248505 2^p V(r_1,...,r_N) = -29.623947824850543 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 -6.09075566e+00 -3.79212055e+00 -5.11314318e+00 | -6.09075566e+00 -3.79212055e+00 -5.11314318e+00 1 5.79610644e+00 -4.08055715e+00 -8.04782584e+00 | 5.79610644e+00 -4.08055715e+00 -8.04782584e+00 2 6.25742660e+00 5.93650298e+00 7.67608933e+00 | 6.25742660e+00 5.93650298e+00 7.67608933e+00 3 -5.96277738e+00 1.93617471e+00 5.48487968e+00 | -5.96277738e+00 1.93617471e+00 5.48487968e+00 4 -6.09075566e+00 -3.79212055e+00 -5.11314318e+00 | -6.09075566e+00 -3.79212055e+00 -5.11314318e+00 5 5.79610644e+00 -4.08055715e+00 -8.04782584e+00 | 5.79610644e+00 -4.08055715e+00 -8.04782584e+00 6 6.25742660e+00 5.93650298e+00 7.67608933e+00 | 6.25742660e+00 5.93650298e+00 7.67608933e+00 7 -5.96277738e+00 1.93617471e+00 5.48487968e+00 | -5.96277738e+00 1.93617471e+00 5.48487968e+00 8 -6.09075566e+00 -3.79212055e+00 -5.11314318e+00 | -6.09075566e+00 -3.79212055e+00 -5.11314318e+00 9 5.79610644e+00 -4.08055715e+00 -8.04782584e+00 | 5.79610644e+00 -4.08055715e+00 -8.04782584e+00 10 6.25742660e+00 5.93650298e+00 7.67608933e+00 | 6.25742660e+00 5.93650298e+00 7.67608933e+00 11 -5.96277738e+00 1.93617471e+00 5.48487968e+00 | -5.96277738e+00 1.93617471e+00 5.48487968e+00 12 -6.09075566e+00 -3.79212055e+00 -5.11314318e+00 | -6.09075566e+00 -3.79212055e+00 -5.11314318e+00 13 5.79610644e+00 -4.08055715e+00 -8.04782584e+00 | 5.79610644e+00 -4.08055715e+00 -8.04782584e+00 14 6.25742660e+00 5.93650298e+00 7.67608933e+00 | 6.25742660e+00 5.93650298e+00 7.67608933e+00 15 -5.96277738e+00 1.93617471e+00 5.48487968e+00 | -5.96277738e+00 1.93617471e+00 5.48487968e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTF (Configuration in file "config-Ni-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)) = -14.402927083262078 2^p V(r_1,...,r_N) = -14.40292708326208 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 -6.61544856e+00 3.42138608e+00 -5.66363306e+00 | -6.61544856e+00 3.42138608e+00 -5.66363306e+00 1 6.58557665e+00 -5.25884954e+00 -5.56599524e+00 | 6.58557665e+00 -5.25884954e+00 -5.56599524e+00 2 6.03193410e+00 3.38884608e+00 7.21392743e+00 | 6.03193410e+00 3.38884608e+00 7.21392743e+00 3 -6.00206219e+00 -1.55138262e+00 4.01570087e+00 | -6.00206219e+00 -1.55138262e+00 4.01570087e+00 4 -6.61544856e+00 3.42138608e+00 -5.66363306e+00 | -6.61544856e+00 3.42138608e+00 -5.66363306e+00 5 6.58557665e+00 -5.25884954e+00 -5.56599524e+00 | 6.58557665e+00 -5.25884954e+00 -5.56599524e+00 6 6.03193410e+00 3.38884608e+00 7.21392743e+00 | 6.03193410e+00 3.38884608e+00 7.21392743e+00 7 -6.00206219e+00 -1.55138262e+00 4.01570087e+00 | -6.00206219e+00 -1.55138262e+00 4.01570087e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FFT (Configuration in file "config-Ni-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)) = 12.378444878160023 2^p V(r_1,...,r_N) = 12.37844487816002 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 -1.59918375e+01 -1.38422638e+01 -5.92818820e+00 | -1.59918375e+01 -1.38422638e+01 -5.92818820e+00 1 1.23800911e+01 1.35551197e+01 -6.59917595e+00 | 1.23800911e+01 1.35551197e+01 -6.59917595e+00 2 1.37533208e+01 -1.14795037e+01 8.75285582e+00 | 1.37533208e+01 -1.14795037e+01 8.75285582e+00 3 -1.01415743e+01 1.17666478e+01 3.77450833e+00 | -1.01415743e+01 1.17666478e+01 3.77450833e+00 4 -1.59918375e+01 -1.38422638e+01 -5.92818820e+00 | -1.59918375e+01 -1.38422638e+01 -5.92818820e+00 5 1.23800911e+01 1.35551197e+01 -6.59917595e+00 | 1.23800911e+01 1.35551197e+01 -6.59917595e+00 6 1.37533208e+01 -1.14795037e+01 8.75285582e+00 | 1.37533208e+01 -1.14795037e+01 8.75285582e+00 7 -1.01415743e+01 1.17666478e+01 3.77450833e+00 | -1.01415743e+01 1.17666478e+01 3.77450833e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H Ni, PBC = TTT (Configuration in file "config-HNi-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)) = -85.11573158381744 2^p V(r_1,...,r_N) = -85.11573158381746 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 -1.04844602e-01 1.79231264e+00 1.28497152e+00 | -1.04844602e-01 1.79231264e+00 1.28497152e+00 1 3.29342498e-01 -1.88401502e+00 -1.27349021e+00 | 3.29342498e-01 -1.88401502e+00 -1.27349021e+00 2 -1.14693918e-01 5.72481160e-03 -1.89100217e-02 | -1.14693918e-01 5.72481160e-03 -1.89100217e-02 3 -1.09803978e-01 8.59775670e-02 7.42870735e-03 | -1.09803978e-01 8.59775670e-02 7.42870735e-03 4 -1.04844602e-01 1.79231264e+00 1.28497152e+00 | -1.04844602e-01 1.79231264e+00 1.28497152e+00 5 3.29342498e-01 -1.88401502e+00 -1.27349021e+00 | 3.29342498e-01 -1.88401502e+00 -1.27349021e+00 6 -1.14693918e-01 5.72481160e-03 -1.89100217e-02 | -1.14693918e-01 5.72481160e-03 -1.89100217e-02 7 -1.09803978e-01 8.59775670e-02 7.42870735e-03 | -1.09803978e-01 8.59775670e-02 7.42870735e-03 8 -1.04844602e-01 1.79231264e+00 1.28497152e+00 | -1.04844602e-01 1.79231264e+00 1.28497152e+00 9 3.29342498e-01 -1.88401502e+00 -1.27349021e+00 | 3.29342498e-01 -1.88401502e+00 -1.27349021e+00 10 -1.14693918e-01 5.72481160e-03 -1.89100217e-02 | -1.14693918e-01 5.72481160e-03 -1.89100217e-02 11 -1.09803978e-01 8.59775670e-02 7.42870735e-03 | -1.09803978e-01 8.59775670e-02 7.42870735e-03 12 -1.04844602e-01 1.79231264e+00 1.28497152e+00 | -1.04844602e-01 1.79231264e+00 1.28497152e+00 13 3.29342498e-01 -1.88401502e+00 -1.27349021e+00 | 3.29342498e-01 -1.88401502e+00 -1.27349021e+00 14 -1.14693918e-01 5.72481160e-03 -1.89100217e-02 | -1.14693918e-01 5.72481160e-03 -1.89100217e-02 15 -1.09803978e-01 8.59775670e-02 7.42870735e-03 | -1.09803978e-01 8.59775670e-02 7.42870735e-03 16 -1.04844602e-01 1.79231264e+00 1.28497152e+00 | -1.04844602e-01 1.79231264e+00 1.28497152e+00 17 3.29342498e-01 -1.88401502e+00 -1.27349021e+00 | 3.29342498e-01 -1.88401502e+00 -1.27349021e+00 18 -1.14693918e-01 5.72481160e-03 -1.89100217e-02 | -1.14693918e-01 5.72481160e-03 -1.89100217e-02 19 -1.09803978e-01 8.59775670e-02 7.42870735e-03 | -1.09803978e-01 8.59775670e-02 7.42870735e-03 20 -1.04844602e-01 1.79231264e+00 1.28497152e+00 | -1.04844602e-01 1.79231264e+00 1.28497152e+00 21 3.29342498e-01 -1.88401502e+00 -1.27349021e+00 | 3.29342498e-01 -1.88401502e+00 -1.27349021e+00 22 -1.14693918e-01 5.72481160e-03 -1.89100217e-02 | -1.14693918e-01 5.72481160e-03 -1.89100217e-02 23 -1.09803978e-01 8.59775670e-02 7.42870735e-03 | -1.09803978e-01 8.59775670e-02 7.42870735e-03 24 -1.04844602e-01 1.79231264e+00 1.28497152e+00 | -1.04844602e-01 1.79231264e+00 1.28497152e+00 25 3.29342498e-01 -1.88401502e+00 -1.27349021e+00 | 3.29342498e-01 -1.88401502e+00 -1.27349021e+00 26 -1.14693918e-01 5.72481160e-03 -1.89100217e-02 | -1.14693918e-01 5.72481160e-03 -1.89100217e-02 27 -1.09803978e-01 8.59775670e-02 7.42870735e-03 | -1.09803978e-01 8.59775670e-02 7.42870735e-03 28 -1.04844602e-01 1.79231264e+00 1.28497152e+00 | -1.04844602e-01 1.79231264e+00 1.28497152e+00 29 3.29342498e-01 -1.88401502e+00 -1.27349021e+00 | 3.29342498e-01 -1.88401502e+00 -1.27349021e+00 30 -1.14693918e-01 5.72481160e-03 -1.89100217e-02 | -1.14693918e-01 5.72481160e-03 -1.89100217e-02 31 -1.09803978e-01 8.59775670e-02 7.42870735e-03 | -1.09803978e-01 8.59775670e-02 7.42870735e-03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H Ni, PBC = TTF (Configuration in file "config-HNi-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)) = -36.85566171907823 2^p V(r_1,...,r_N) = -36.85566171907821 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 -1.96042725e-01 -1.69014307e-01 1.67477055e-01 | -1.96042725e-01 -1.69014307e-01 1.67477055e-01 1 2.19645371e-01 1.49381009e-01 -5.59661341e-02 | 2.19645371e-01 1.49381009e-01 -5.59661341e-02 2 5.70058198e-01 -2.21703609e+00 8.45684479e-01 | 5.70058198e-01 -2.21703609e+00 8.45684479e-01 3 -5.93660844e-01 2.23666939e+00 -9.57195399e-01 | -5.93660844e-01 2.23666939e+00 -9.57195399e-01 4 -1.96042725e-01 -1.69014307e-01 1.67477055e-01 | -1.96042725e-01 -1.69014307e-01 1.67477055e-01 5 2.19645371e-01 1.49381009e-01 -5.59661341e-02 | 2.19645371e-01 1.49381009e-01 -5.59661341e-02 6 5.70058198e-01 -2.21703609e+00 8.45684479e-01 | 5.70058198e-01 -2.21703609e+00 8.45684479e-01 7 -5.93660844e-01 2.23666939e+00 -9.57195399e-01 | -5.93660844e-01 2.23666939e+00 -9.57195399e-01 8 -1.96042725e-01 -1.69014307e-01 1.67477055e-01 | -1.96042725e-01 -1.69014307e-01 1.67477055e-01 9 2.19645371e-01 1.49381009e-01 -5.59661341e-02 | 2.19645371e-01 1.49381009e-01 -5.59661341e-02 10 5.70058198e-01 -2.21703609e+00 8.45684479e-01 | 5.70058198e-01 -2.21703609e+00 8.45684479e-01 11 -5.93660844e-01 2.23666939e+00 -9.57195399e-01 | -5.93660844e-01 2.23666939e+00 -9.57195399e-01 12 -1.96042725e-01 -1.69014307e-01 1.67477055e-01 | -1.96042725e-01 -1.69014307e-01 1.67477055e-01 13 2.19645371e-01 1.49381009e-01 -5.59661341e-02 | 2.19645371e-01 1.49381009e-01 -5.59661341e-02 14 5.70058198e-01 -2.21703609e+00 8.45684479e-01 | 5.70058198e-01 -2.21703609e+00 8.45684479e-01 15 -5.93660844e-01 2.23666939e+00 -9.57195399e-01 | -5.93660844e-01 2.23666939e+00 -9.57195399e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H Ni, PBC = TFT (Configuration in file "config-HNi-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)) = -35.96787657508265 2^p V(r_1,...,r_N) = -35.96787657508267 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 2.02011277e-02 9.69131641e-02 5.42855690e-02 | 2.02011277e-02 9.69131641e-02 5.42855690e-02 1 7.72011784e-03 -5.12973476e-02 -7.15571281e-02 | 7.72011784e-03 -5.12973476e-02 -7.15571281e-02 2 1.17109469e+00 -3.43727335e+00 -9.57485499e-01 | 1.17109469e+00 -3.43727335e+00 -9.57485499e-01 3 -1.19901593e+00 3.39165754e+00 9.74757058e-01 | -1.19901593e+00 3.39165754e+00 9.74757058e-01 4 2.02011277e-02 9.69131641e-02 5.42855690e-02 | 2.02011277e-02 9.69131641e-02 5.42855690e-02 5 7.72011784e-03 -5.12973476e-02 -7.15571281e-02 | 7.72011784e-03 -5.12973476e-02 -7.15571281e-02 6 1.17109469e+00 -3.43727335e+00 -9.57485499e-01 | 1.17109469e+00 -3.43727335e+00 -9.57485499e-01 7 -1.19901593e+00 3.39165754e+00 9.74757058e-01 | -1.19901593e+00 3.39165754e+00 9.74757058e-01 8 2.02011277e-02 9.69131641e-02 5.42855690e-02 | 2.02011277e-02 9.69131641e-02 5.42855690e-02 9 7.72011784e-03 -5.12973476e-02 -7.15571281e-02 | 7.72011784e-03 -5.12973476e-02 -7.15571281e-02 10 1.17109469e+00 -3.43727335e+00 -9.57485499e-01 | 1.17109469e+00 -3.43727335e+00 -9.57485499e-01 11 -1.19901593e+00 3.39165754e+00 9.74757058e-01 | -1.19901593e+00 3.39165754e+00 9.74757058e-01 12 2.02011277e-02 9.69131641e-02 5.42855690e-02 | 2.02011277e-02 9.69131641e-02 5.42855690e-02 13 7.72011784e-03 -5.12973476e-02 -7.15571281e-02 | 7.72011784e-03 -5.12973476e-02 -7.15571281e-02 14 1.17109469e+00 -3.43727335e+00 -9.57485499e-01 | 1.17109469e+00 -3.43727335e+00 -9.57485499e-01 15 -1.19901593e+00 3.39165754e+00 9.74757058e-01 | -1.19901593e+00 3.39165754e+00 9.74757058e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H Ni, PBC = TFF (Configuration in file "config-HNi-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)) = -15.302392751292006 2^p V(r_1,...,r_N) = -15.302392751292011 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 -2.24238926e-02 1.23350887e-01 1.57139453e-01 | -2.24238926e-02 1.23350887e-01 1.57139453e-01 1 5.90281783e-01 1.39362077e+00 -1.04560222e+00 | 5.90281783e-01 1.39362077e+00 -1.04560222e+00 2 -6.58514687e-01 -1.42973629e+00 1.08971560e+00 | -6.58514687e-01 -1.42973629e+00 1.08971560e+00 3 9.06567963e-02 -8.72353727e-02 -2.01252837e-01 | 9.06567963e-02 -8.72353727e-02 -2.01252837e-01 4 -2.24238926e-02 1.23350887e-01 1.57139453e-01 | -2.24238926e-02 1.23350887e-01 1.57139453e-01 5 5.90281783e-01 1.39362077e+00 -1.04560222e+00 | 5.90281783e-01 1.39362077e+00 -1.04560222e+00 6 -6.58514687e-01 -1.42973629e+00 1.08971560e+00 | -6.58514687e-01 -1.42973629e+00 1.08971560e+00 7 9.06567963e-02 -8.72353727e-02 -2.01252837e-01 | 9.06567963e-02 -8.72353727e-02 -2.01252837e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H Ni, PBC = FTT (Configuration in file "config-HNi-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)) = -34.16501171167804 2^p V(r_1,...,r_N) = -34.165011711678076 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 4.63408483e-02 -8.39531583e-02 -3.96063726e-02 | 4.63408483e-02 -8.39531583e-02 -3.96063726e-02 1 4.31708576e+00 -1.15647282e+00 3.31795093e+00 | 4.31708576e+00 -1.15647282e+00 3.31795093e+00 2 -5.07597069e-02 5.19290351e-02 3.53559083e-02 | -5.07597069e-02 5.19290351e-02 3.53559083e-02 3 -4.31266690e+00 1.18849694e+00 -3.31370047e+00 | -4.31266690e+00 1.18849694e+00 -3.31370047e+00 4 4.63408483e-02 -8.39531583e-02 -3.96063726e-02 | 4.63408483e-02 -8.39531583e-02 -3.96063726e-02 5 4.31708576e+00 -1.15647282e+00 3.31795093e+00 | 4.31708576e+00 -1.15647282e+00 3.31795093e+00 6 -5.07597069e-02 5.19290351e-02 3.53559083e-02 | -5.07597069e-02 5.19290351e-02 3.53559083e-02 7 -4.31266690e+00 1.18849694e+00 -3.31370047e+00 | -4.31266690e+00 1.18849694e+00 -3.31370047e+00 8 4.63408483e-02 -8.39531583e-02 -3.96063726e-02 | 4.63408483e-02 -8.39531583e-02 -3.96063726e-02 9 4.31708576e+00 -1.15647282e+00 3.31795093e+00 | 4.31708576e+00 -1.15647282e+00 3.31795093e+00 10 -5.07597069e-02 5.19290351e-02 3.53559083e-02 | -5.07597069e-02 5.19290351e-02 3.53559083e-02 11 -4.31266690e+00 1.18849694e+00 -3.31370047e+00 | -4.31266690e+00 1.18849694e+00 -3.31370047e+00 12 4.63408483e-02 -8.39531583e-02 -3.96063726e-02 | 4.63408483e-02 -8.39531583e-02 -3.96063726e-02 13 4.31708576e+00 -1.15647282e+00 3.31795093e+00 | 4.31708576e+00 -1.15647282e+00 3.31795093e+00 14 -5.07597069e-02 5.19290351e-02 3.53559083e-02 | -5.07597069e-02 5.19290351e-02 3.53559083e-02 15 -4.31266690e+00 1.18849694e+00 -3.31370047e+00 | -4.31266690e+00 1.18849694e+00 -3.31370047e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H Ni, PBC = FTF (Configuration in file "config-HNi-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)) = -15.38281199104188 2^p V(r_1,...,r_N) = -15.382811991041883 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 -1.32416698e-01 9.30527327e-02 2.08349144e-01 | -1.32416698e-01 9.30527327e-02 2.08349144e-01 1 1.07477758e-01 4.05732658e-02 -6.60365539e-03 | 1.07477758e-01 4.05732658e-02 -6.60365539e-03 2 3.18410088e+00 -1.88479488e+00 2.55744021e-02 | 3.18410088e+00 -1.88479488e+00 2.55744021e-02 3 -3.15916194e+00 1.75116888e+00 -2.27319891e-01 | -3.15916194e+00 1.75116888e+00 -2.27319891e-01 4 -1.32416698e-01 9.30527327e-02 2.08349144e-01 | -1.32416698e-01 9.30527327e-02 2.08349144e-01 5 1.07477758e-01 4.05732658e-02 -6.60365539e-03 | 1.07477758e-01 4.05732658e-02 -6.60365539e-03 6 3.18410088e+00 -1.88479488e+00 2.55744021e-02 | 3.18410088e+00 -1.88479488e+00 2.55744021e-02 7 -3.15916194e+00 1.75116888e+00 -2.27319891e-01 | -3.15916194e+00 1.75116888e+00 -2.27319891e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H Ni, PBC = FFT (Configuration in file "config-HNi-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)) = -9.557555949193086 2^p V(r_1,...,r_N) = -9.557555949193079 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 5.22659811e-01 -8.08534092e+00 5.50812317e+00 | 5.22659811e-01 -8.08534092e+00 5.50812317e+00 1 3.95158003e-01 9.62640818e-01 6.60327648e-02 | 3.95158003e-01 9.62640818e-01 6.60327648e-02 2 -1.06755784e-02 -4.02921668e-01 2.75925300e-01 | -1.06755784e-02 -4.02921668e-01 2.75925300e-01 3 -9.07142236e-01 7.52562177e+00 -5.85008123e+00 | -9.07142236e-01 7.52562177e+00 -5.85008123e+00 4 5.22659811e-01 -8.08534092e+00 5.50812317e+00 | 5.22659811e-01 -8.08534092e+00 5.50812317e+00 5 3.95158003e-01 9.62640818e-01 6.60327648e-02 | 3.95158003e-01 9.62640818e-01 6.60327648e-02 6 -1.06755784e-02 -4.02921668e-01 2.75925300e-01 | -1.06755784e-02 -4.02921668e-01 2.75925300e-01 7 -9.07142236e-01 7.52562177e+00 -5.85008123e+00 | -9.07142236e-01 7.52562177e+00 -5.85008123e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.