!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004 Supported species : C Si random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTT (Configuration in file "config-C-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -83.03554432127035 2^p V(r_1,...,r_N) = -83.03554432127032 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 1.48718444e+00 -4.20142229e+00 5.30640116e+00 | 1.48718444e+00 -4.20142229e+00 5.30640116e+00 1 2.35242831e+00 -1.69589543e+00 -1.10500601e+01 | 2.35242831e+00 -1.69589543e+00 -1.10500601e+01 2 -3.70374640e+00 -3.51204583e+00 8.89145415e+00 | -3.70374640e+00 -3.51204583e+00 8.89145415e+00 3 -1.35866352e-01 9.40936354e+00 -3.14779524e+00 | -1.35866352e-01 9.40936354e+00 -3.14779524e+00 4 1.48718444e+00 -4.20142229e+00 5.30640116e+00 | 1.48718444e+00 -4.20142229e+00 5.30640116e+00 5 2.35242831e+00 -1.69589543e+00 -1.10500601e+01 | 2.35242831e+00 -1.69589543e+00 -1.10500601e+01 6 -3.70374640e+00 -3.51204583e+00 8.89145415e+00 | -3.70374640e+00 -3.51204583e+00 8.89145415e+00 7 -1.35866352e-01 9.40936354e+00 -3.14779524e+00 | -1.35866352e-01 9.40936354e+00 -3.14779524e+00 8 1.48718444e+00 -4.20142229e+00 5.30640116e+00 | 1.48718444e+00 -4.20142229e+00 5.30640116e+00 9 2.35242831e+00 -1.69589543e+00 -1.10500601e+01 | 2.35242831e+00 -1.69589543e+00 -1.10500601e+01 10 -3.70374640e+00 -3.51204583e+00 8.89145415e+00 | -3.70374640e+00 -3.51204583e+00 8.89145415e+00 11 -1.35866352e-01 9.40936354e+00 -3.14779524e+00 | -1.35866352e-01 9.40936354e+00 -3.14779524e+00 12 1.48718444e+00 -4.20142229e+00 5.30640116e+00 | 1.48718444e+00 -4.20142229e+00 5.30640116e+00 13 2.35242831e+00 -1.69589543e+00 -1.10500601e+01 | 2.35242831e+00 -1.69589543e+00 -1.10500601e+01 14 -3.70374640e+00 -3.51204583e+00 8.89145415e+00 | -3.70374640e+00 -3.51204583e+00 8.89145415e+00 15 -1.35866352e-01 9.40936354e+00 -3.14779524e+00 | -1.35866352e-01 9.40936354e+00 -3.14779524e+00 16 1.48718444e+00 -4.20142229e+00 5.30640116e+00 | 1.48718444e+00 -4.20142229e+00 5.30640116e+00 17 2.35242831e+00 -1.69589543e+00 -1.10500601e+01 | 2.35242831e+00 -1.69589543e+00 -1.10500601e+01 18 -3.70374640e+00 -3.51204583e+00 8.89145415e+00 | -3.70374640e+00 -3.51204583e+00 8.89145415e+00 19 -1.35866352e-01 9.40936354e+00 -3.14779524e+00 | -1.35866352e-01 9.40936354e+00 -3.14779524e+00 20 1.48718444e+00 -4.20142229e+00 5.30640116e+00 | 1.48718444e+00 -4.20142229e+00 5.30640116e+00 21 2.35242831e+00 -1.69589543e+00 -1.10500601e+01 | 2.35242831e+00 -1.69589543e+00 -1.10500601e+01 22 -3.70374640e+00 -3.51204583e+00 8.89145415e+00 | -3.70374640e+00 -3.51204583e+00 8.89145415e+00 23 -1.35866352e-01 9.40936354e+00 -3.14779524e+00 | -1.35866352e-01 9.40936354e+00 -3.14779524e+00 24 1.48718444e+00 -4.20142229e+00 5.30640116e+00 | 1.48718444e+00 -4.20142229e+00 5.30640116e+00 25 2.35242831e+00 -1.69589543e+00 -1.10500601e+01 | 2.35242831e+00 -1.69589543e+00 -1.10500601e+01 26 -3.70374640e+00 -3.51204583e+00 8.89145415e+00 | -3.70374640e+00 -3.51204583e+00 8.89145415e+00 27 -1.35866352e-01 9.40936354e+00 -3.14779524e+00 | -1.35866352e-01 9.40936354e+00 -3.14779524e+00 28 1.48718444e+00 -4.20142229e+00 5.30640116e+00 | 1.48718444e+00 -4.20142229e+00 5.30640116e+00 29 2.35242831e+00 -1.69589543e+00 -1.10500601e+01 | 2.35242831e+00 -1.69589543e+00 -1.10500601e+01 30 -3.70374640e+00 -3.51204583e+00 8.89145415e+00 | -3.70374640e+00 -3.51204583e+00 8.89145415e+00 31 -1.35866352e-01 9.40936354e+00 -3.14779524e+00 | -1.35866352e-01 9.40936354e+00 -3.14779524e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTF (Configuration in file "config-C-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -34.84195868626032 2^p V(r_1,...,r_N) = -34.8419586862603 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 -6.11430024e+00 -3.31288632e+00 -1.03893660e+01 | -6.11430024e+00 -3.31288632e+00 -1.03893660e+01 1 -5.82353505e-01 -4.86599849e+00 9.00324902e+00 | -5.82353505e-01 -4.86599849e+00 9.00324902e+00 2 1.20896321e+01 -4.32732870e+00 1.75617380e+00 | 1.20896321e+01 -4.32732870e+00 1.75617380e+00 3 -5.39297838e+00 1.25062135e+01 -3.70056862e-01 | -5.39297838e+00 1.25062135e+01 -3.70056862e-01 4 -6.11430024e+00 -3.31288632e+00 -1.03893660e+01 | -6.11430024e+00 -3.31288632e+00 -1.03893660e+01 5 -5.82353505e-01 -4.86599849e+00 9.00324902e+00 | -5.82353505e-01 -4.86599849e+00 9.00324902e+00 6 1.20896321e+01 -4.32732870e+00 1.75617380e+00 | 1.20896321e+01 -4.32732870e+00 1.75617380e+00 7 -5.39297838e+00 1.25062135e+01 -3.70056862e-01 | -5.39297838e+00 1.25062135e+01 -3.70056862e-01 8 -6.11430024e+00 -3.31288632e+00 -1.03893660e+01 | -6.11430024e+00 -3.31288632e+00 -1.03893660e+01 9 -5.82353505e-01 -4.86599849e+00 9.00324902e+00 | -5.82353505e-01 -4.86599849e+00 9.00324902e+00 10 1.20896321e+01 -4.32732870e+00 1.75617380e+00 | 1.20896321e+01 -4.32732870e+00 1.75617380e+00 11 -5.39297838e+00 1.25062135e+01 -3.70056862e-01 | -5.39297838e+00 1.25062135e+01 -3.70056862e-01 12 -6.11430024e+00 -3.31288632e+00 -1.03893660e+01 | -6.11430024e+00 -3.31288632e+00 -1.03893660e+01 13 -5.82353505e-01 -4.86599849e+00 9.00324902e+00 | -5.82353505e-01 -4.86599849e+00 9.00324902e+00 14 1.20896321e+01 -4.32732870e+00 1.75617380e+00 | 1.20896321e+01 -4.32732870e+00 1.75617380e+00 15 -5.39297838e+00 1.25062135e+01 -3.70056862e-01 | -5.39297838e+00 1.25062135e+01 -3.70056862e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFT (Configuration in file "config-C-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -32.99005891415407 2^p V(r_1,...,r_N) = -32.990058914154055 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 3.84763901e+00 -5.13937695e-01 3.14805911e+00 | 3.84763901e+00 -5.13937695e-01 3.14805911e+00 1 2.06493207e+00 2.76632170e+00 -3.16676329e+00 | 2.06493207e+00 2.76632170e+00 -3.16676329e+00 2 -4.58530970e+00 -3.50036234e+00 -3.17697409e+00 | -4.58530970e+00 -3.50036234e+00 -3.17697409e+00 3 -1.32726138e+00 1.24797833e+00 3.19567827e+00 | -1.32726138e+00 1.24797833e+00 3.19567827e+00 4 3.84763901e+00 -5.13937695e-01 3.14805911e+00 | 3.84763901e+00 -5.13937695e-01 3.14805911e+00 5 2.06493207e+00 2.76632170e+00 -3.16676329e+00 | 2.06493207e+00 2.76632170e+00 -3.16676329e+00 6 -4.58530970e+00 -3.50036234e+00 -3.17697409e+00 | -4.58530970e+00 -3.50036234e+00 -3.17697409e+00 7 -1.32726138e+00 1.24797833e+00 3.19567827e+00 | -1.32726138e+00 1.24797833e+00 3.19567827e+00 8 3.84763901e+00 -5.13937695e-01 3.14805911e+00 | 3.84763901e+00 -5.13937695e-01 3.14805911e+00 9 2.06493207e+00 2.76632170e+00 -3.16676329e+00 | 2.06493207e+00 2.76632170e+00 -3.16676329e+00 10 -4.58530970e+00 -3.50036234e+00 -3.17697409e+00 | -4.58530970e+00 -3.50036234e+00 -3.17697409e+00 11 -1.32726138e+00 1.24797833e+00 3.19567827e+00 | -1.32726138e+00 1.24797833e+00 3.19567827e+00 12 3.84763901e+00 -5.13937695e-01 3.14805911e+00 | 3.84763901e+00 -5.13937695e-01 3.14805911e+00 13 2.06493207e+00 2.76632170e+00 -3.16676329e+00 | 2.06493207e+00 2.76632170e+00 -3.16676329e+00 14 -4.58530970e+00 -3.50036234e+00 -3.17697409e+00 | -4.58530970e+00 -3.50036234e+00 -3.17697409e+00 15 -1.32726138e+00 1.24797833e+00 3.19567827e+00 | -1.32726138e+00 1.24797833e+00 3.19567827e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFF (Configuration in file "config-C-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -17.495849858751182 2^p V(r_1,...,r_N) = -17.495849858751185 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 3.04659782e+00 7.87580804e+00 -1.84477906e+00 | 3.04659782e+00 7.87580804e+00 -1.84477906e+00 1 -4.32156563e+00 -4.07388945e+00 -5.20987631e+00 | -4.32156563e+00 -4.07388945e+00 -5.20987631e+00 2 -4.91892379e+00 1.55087514e+00 5.18031275e+00 | -4.91892379e+00 1.55087514e+00 5.18031275e+00 3 6.19389160e+00 -5.35279373e+00 1.87434263e+00 | 6.19389160e+00 -5.35279373e+00 1.87434263e+00 4 3.04659782e+00 7.87580804e+00 -1.84477906e+00 | 3.04659782e+00 7.87580804e+00 -1.84477906e+00 5 -4.32156563e+00 -4.07388945e+00 -5.20987631e+00 | -4.32156563e+00 -4.07388945e+00 -5.20987631e+00 6 -4.91892379e+00 1.55087514e+00 5.18031275e+00 | -4.91892379e+00 1.55087514e+00 5.18031275e+00 7 6.19389160e+00 -5.35279373e+00 1.87434263e+00 | 6.19389160e+00 -5.35279373e+00 1.87434263e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTT (Configuration in file "config-C-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -43.891372272195916 2^p V(r_1,...,r_N) = -43.89137227219586 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 3.25228063e+00 1.67211346e+00 6.61803601e+00 | 3.25228063e+00 1.67211346e+00 6.61803601e+00 1 -2.86444715e+00 1.81276341e+00 -6.36160765e+00 | -2.86444715e+00 1.81276341e+00 -6.36160765e+00 2 9.33406090e+00 5.17655550e+00 5.54384485e-01 | 9.33406090e+00 5.17655550e+00 5.54384485e-01 3 -9.72189438e+00 -8.66143237e+00 -8.10812836e-01 | -9.72189438e+00 -8.66143237e+00 -8.10812836e-01 4 3.25228063e+00 1.67211346e+00 6.61803601e+00 | 3.25228063e+00 1.67211346e+00 6.61803601e+00 5 -2.86444715e+00 1.81276341e+00 -6.36160765e+00 | -2.86444715e+00 1.81276341e+00 -6.36160765e+00 6 9.33406090e+00 5.17655550e+00 5.54384485e-01 | 9.33406090e+00 5.17655550e+00 5.54384485e-01 7 -9.72189438e+00 -8.66143237e+00 -8.10812836e-01 | -9.72189438e+00 -8.66143237e+00 -8.10812836e-01 8 3.25228063e+00 1.67211346e+00 6.61803601e+00 | 3.25228063e+00 1.67211346e+00 6.61803601e+00 9 -2.86444715e+00 1.81276341e+00 -6.36160765e+00 | -2.86444715e+00 1.81276341e+00 -6.36160765e+00 10 9.33406090e+00 5.17655550e+00 5.54384485e-01 | 9.33406090e+00 5.17655550e+00 5.54384485e-01 11 -9.72189438e+00 -8.66143237e+00 -8.10812836e-01 | -9.72189438e+00 -8.66143237e+00 -8.10812836e-01 12 3.25228063e+00 1.67211346e+00 6.61803601e+00 | 3.25228063e+00 1.67211346e+00 6.61803601e+00 13 -2.86444715e+00 1.81276341e+00 -6.36160765e+00 | -2.86444715e+00 1.81276341e+00 -6.36160765e+00 14 9.33406090e+00 5.17655550e+00 5.54384485e-01 | 9.33406090e+00 5.17655550e+00 5.54384485e-01 15 -9.72189438e+00 -8.66143237e+00 -8.10812836e-01 | -9.72189438e+00 -8.66143237e+00 -8.10812836e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTF (Configuration in file "config-C-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -15.23537646629394 2^p V(r_1,...,r_N) = -15.235376466293943 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 -1.85839757e-01 -3.16554412e+00 -3.77950568e+00 | -1.85839757e-01 -3.16554412e+00 -3.77950568e+00 1 -3.30501555e-01 3.64486251e+00 -1.51764532e+00 | -3.30501555e-01 3.64486251e+00 -1.51764532e+00 2 1.47298098e+00 -1.91350465e+00 2.04683394e+00 | 1.47298098e+00 -1.91350465e+00 2.04683394e+00 3 -9.56639666e-01 1.43418625e+00 3.25031706e+00 | -9.56639666e-01 1.43418625e+00 3.25031706e+00 4 -1.85839757e-01 -3.16554412e+00 -3.77950568e+00 | -1.85839757e-01 -3.16554412e+00 -3.77950568e+00 5 -3.30501555e-01 3.64486251e+00 -1.51764532e+00 | -3.30501555e-01 3.64486251e+00 -1.51764532e+00 6 1.47298098e+00 -1.91350465e+00 2.04683394e+00 | 1.47298098e+00 -1.91350465e+00 2.04683394e+00 7 -9.56639666e-01 1.43418625e+00 3.25031706e+00 | -9.56639666e-01 1.43418625e+00 3.25031706e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FFT (Configuration in file "config-C-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -11.240316094904049 2^p V(r_1,...,r_N) = -11.240316094904045 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 -8.01003701e-01 -2.27982843e+00 -3.49728480e+00 | -8.01003701e-01 -2.27982843e+00 -3.49728480e+00 1 4.32788979e+00 1.15622779e+00 -3.67290561e+00 | 4.32788979e+00 1.15622779e+00 -3.67290561e+00 2 9.27813946e-01 -1.07406853e+00 2.63786509e+00 | 9.27813946e-01 -1.07406853e+00 2.63786509e+00 3 -4.45470004e+00 2.19766917e+00 4.53232532e+00 | -4.45470004e+00 2.19766917e+00 4.53232532e+00 4 -8.01003701e-01 -2.27982843e+00 -3.49728480e+00 | -8.01003701e-01 -2.27982843e+00 -3.49728480e+00 5 4.32788979e+00 1.15622779e+00 -3.67290561e+00 | 4.32788979e+00 1.15622779e+00 -3.67290561e+00 6 9.27813946e-01 -1.07406853e+00 2.63786509e+00 | 9.27813946e-01 -1.07406853e+00 2.63786509e+00 7 -4.45470004e+00 2.19766917e+00 4.53232532e+00 | -4.45470004e+00 2.19766917e+00 4.53232532e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TTT (Configuration in file "config-Si-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 427.74852095718256 2^p V(r_1,...,r_N) = 427.74852095718194 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 -1.72399106e+00 -4.15373597e+00 -1.09589776e+01 | -1.72399106e+00 -4.15373597e+00 -1.09589776e+01 1 1.24599998e+01 5.98786011e+00 8.99788065e+00 | 1.24599998e+01 5.98786011e+00 8.99788065e+00 2 3.68241944e+01 3.49569293e+01 -9.51027710e-01 | 3.68241944e+01 3.49569293e+01 -9.51027710e-01 3 -4.75602031e+01 -3.67910534e+01 2.91212466e+00 | -4.75602031e+01 -3.67910534e+01 2.91212466e+00 4 -1.72399106e+00 -4.15373597e+00 -1.09589776e+01 | -1.72399106e+00 -4.15373597e+00 -1.09589776e+01 5 1.24599998e+01 5.98786011e+00 8.99788065e+00 | 1.24599998e+01 5.98786011e+00 8.99788065e+00 6 3.68241944e+01 3.49569293e+01 -9.51027710e-01 | 3.68241944e+01 3.49569293e+01 -9.51027710e-01 7 -4.75602031e+01 -3.67910534e+01 2.91212466e+00 | -4.75602031e+01 -3.67910534e+01 2.91212466e+00 8 -1.72399106e+00 -4.15373597e+00 -1.09589776e+01 | -1.72399106e+00 -4.15373597e+00 -1.09589776e+01 9 1.24599998e+01 5.98786011e+00 8.99788065e+00 | 1.24599998e+01 5.98786011e+00 8.99788065e+00 10 3.68241944e+01 3.49569293e+01 -9.51027710e-01 | 3.68241944e+01 3.49569293e+01 -9.51027710e-01 11 -4.75602031e+01 -3.67910534e+01 2.91212466e+00 | -4.75602031e+01 -3.67910534e+01 2.91212466e+00 12 -1.72399106e+00 -4.15373597e+00 -1.09589776e+01 | -1.72399106e+00 -4.15373597e+00 -1.09589776e+01 13 1.24599998e+01 5.98786011e+00 8.99788065e+00 | 1.24599998e+01 5.98786011e+00 8.99788065e+00 14 3.68241944e+01 3.49569293e+01 -9.51027710e-01 | 3.68241944e+01 3.49569293e+01 -9.51027710e-01 15 -4.75602031e+01 -3.67910534e+01 2.91212466e+00 | -4.75602031e+01 -3.67910534e+01 2.91212466e+00 16 -1.72399106e+00 -4.15373597e+00 -1.09589776e+01 | -1.72399106e+00 -4.15373597e+00 -1.09589776e+01 17 1.24599998e+01 5.98786011e+00 8.99788065e+00 | 1.24599998e+01 5.98786011e+00 8.99788065e+00 18 3.68241944e+01 3.49569293e+01 -9.51027710e-01 | 3.68241944e+01 3.49569293e+01 -9.51027710e-01 19 -4.75602031e+01 -3.67910534e+01 2.91212466e+00 | -4.75602031e+01 -3.67910534e+01 2.91212466e+00 20 -1.72399106e+00 -4.15373597e+00 -1.09589776e+01 | -1.72399106e+00 -4.15373597e+00 -1.09589776e+01 21 1.24599998e+01 5.98786011e+00 8.99788065e+00 | 1.24599998e+01 5.98786011e+00 8.99788065e+00 22 3.68241944e+01 3.49569293e+01 -9.51027710e-01 | 3.68241944e+01 3.49569293e+01 -9.51027710e-01 23 -4.75602031e+01 -3.67910534e+01 2.91212466e+00 | -4.75602031e+01 -3.67910534e+01 2.91212466e+00 24 -1.72399106e+00 -4.15373597e+00 -1.09589776e+01 | -1.72399106e+00 -4.15373597e+00 -1.09589776e+01 25 1.24599998e+01 5.98786011e+00 8.99788065e+00 | 1.24599998e+01 5.98786011e+00 8.99788065e+00 26 3.68241944e+01 3.49569293e+01 -9.51027710e-01 | 3.68241944e+01 3.49569293e+01 -9.51027710e-01 27 -4.75602031e+01 -3.67910534e+01 2.91212466e+00 | -4.75602031e+01 -3.67910534e+01 2.91212466e+00 28 -1.72399106e+00 -4.15373597e+00 -1.09589776e+01 | -1.72399106e+00 -4.15373597e+00 -1.09589776e+01 29 1.24599998e+01 5.98786011e+00 8.99788065e+00 | 1.24599998e+01 5.98786011e+00 8.99788065e+00 30 3.68241944e+01 3.49569293e+01 -9.51027710e-01 | 3.68241944e+01 3.49569293e+01 -9.51027710e-01 31 -4.75602031e+01 -3.67910534e+01 2.91212466e+00 | -4.75602031e+01 -3.67910534e+01 2.91212466e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TTF (Configuration in file "config-Si-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 147.8136280516969 2^p V(r_1,...,r_N) = 147.81362805169718 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 -1.71784442e+01 -3.03908073e+01 -3.88430804e+01 | -1.71784442e+01 -3.03908073e+01 -3.88430804e+01 1 2.15842567e+01 3.76602524e+01 -4.30997709e+01 | 2.15842567e+01 3.76602524e+01 -4.30997709e+01 2 1.07820519e+01 -1.14462260e+01 4.41229747e+01 | 1.07820519e+01 -1.14462260e+01 4.41229747e+01 3 -1.51878645e+01 4.17678094e+00 3.78198767e+01 | -1.51878645e+01 4.17678094e+00 3.78198767e+01 4 -1.71784442e+01 -3.03908073e+01 -3.88430804e+01 | -1.71784442e+01 -3.03908073e+01 -3.88430804e+01 5 2.15842567e+01 3.76602524e+01 -4.30997709e+01 | 2.15842567e+01 3.76602524e+01 -4.30997709e+01 6 1.07820519e+01 -1.14462260e+01 4.41229747e+01 | 1.07820519e+01 -1.14462260e+01 4.41229747e+01 7 -1.51878645e+01 4.17678094e+00 3.78198767e+01 | -1.51878645e+01 4.17678094e+00 3.78198767e+01 8 -1.71784442e+01 -3.03908073e+01 -3.88430804e+01 | -1.71784442e+01 -3.03908073e+01 -3.88430804e+01 9 2.15842567e+01 3.76602524e+01 -4.30997709e+01 | 2.15842567e+01 3.76602524e+01 -4.30997709e+01 10 1.07820519e+01 -1.14462260e+01 4.41229747e+01 | 1.07820519e+01 -1.14462260e+01 4.41229747e+01 11 -1.51878645e+01 4.17678094e+00 3.78198767e+01 | -1.51878645e+01 4.17678094e+00 3.78198767e+01 12 -1.71784442e+01 -3.03908073e+01 -3.88430804e+01 | -1.71784442e+01 -3.03908073e+01 -3.88430804e+01 13 2.15842567e+01 3.76602524e+01 -4.30997709e+01 | 2.15842567e+01 3.76602524e+01 -4.30997709e+01 14 1.07820519e+01 -1.14462260e+01 4.41229747e+01 | 1.07820519e+01 -1.14462260e+01 4.41229747e+01 15 -1.51878645e+01 4.17678094e+00 3.78198767e+01 | -1.51878645e+01 4.17678094e+00 3.78198767e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TFT (Configuration in file "config-Si-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 106.43193370979667 2^p V(r_1,...,r_N) = 106.43193370979672 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 9.94518417e+00 -3.54995182e+01 -9.74943341e+00 | 9.94518417e+00 -3.54995182e+01 -9.74943341e+00 1 -1.96507724e+01 4.17676290e+01 3.29815291e+00 | -1.96507724e+01 4.17676290e+01 3.29815291e+00 2 -7.19117697e+00 -3.71802007e+01 -8.24791655e+00 | -7.19117697e+00 -3.71802007e+01 -8.24791655e+00 3 1.68967652e+01 3.09120898e+01 1.46991970e+01 | 1.68967652e+01 3.09120898e+01 1.46991970e+01 4 9.94518417e+00 -3.54995182e+01 -9.74943341e+00 | 9.94518417e+00 -3.54995182e+01 -9.74943341e+00 5 -1.96507724e+01 4.17676290e+01 3.29815291e+00 | -1.96507724e+01 4.17676290e+01 3.29815291e+00 6 -7.19117697e+00 -3.71802007e+01 -8.24791655e+00 | -7.19117697e+00 -3.71802007e+01 -8.24791655e+00 7 1.68967652e+01 3.09120898e+01 1.46991970e+01 | 1.68967652e+01 3.09120898e+01 1.46991970e+01 8 9.94518417e+00 -3.54995182e+01 -9.74943341e+00 | 9.94518417e+00 -3.54995182e+01 -9.74943341e+00 9 -1.96507724e+01 4.17676290e+01 3.29815291e+00 | -1.96507724e+01 4.17676290e+01 3.29815291e+00 10 -7.19117697e+00 -3.71802007e+01 -8.24791655e+00 | -7.19117697e+00 -3.71802007e+01 -8.24791655e+00 11 1.68967652e+01 3.09120898e+01 1.46991970e+01 | 1.68967652e+01 3.09120898e+01 1.46991970e+01 12 9.94518417e+00 -3.54995182e+01 -9.74943341e+00 | 9.94518417e+00 -3.54995182e+01 -9.74943341e+00 13 -1.96507724e+01 4.17676290e+01 3.29815291e+00 | -1.96507724e+01 4.17676290e+01 3.29815291e+00 14 -7.19117697e+00 -3.71802007e+01 -8.24791655e+00 | -7.19117697e+00 -3.71802007e+01 -8.24791655e+00 15 1.68967652e+01 3.09120898e+01 1.46991970e+01 | 1.68967652e+01 3.09120898e+01 1.46991970e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TFF (Configuration in file "config-Si-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1.8919458304001708 2^p V(r_1,...,r_N) = 1.8919458304001846 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 9.13153105e+00 -1.72522063e+01 -1.76691330e+01 | 9.13153105e+00 -1.72522063e+01 -1.76691330e+01 1 -8.74801982e+00 1.50925651e+01 -9.50625514e+00 | -8.74801982e+00 1.50925651e+01 -9.50625514e+00 2 2.98506232e+00 -1.88462307e+01 1.11417912e+01 | 2.98506232e+00 -1.88462307e+01 1.11417912e+01 3 -3.36857356e+00 2.10058719e+01 1.60335970e+01 | -3.36857356e+00 2.10058719e+01 1.60335970e+01 4 9.13153105e+00 -1.72522063e+01 -1.76691330e+01 | 9.13153105e+00 -1.72522063e+01 -1.76691330e+01 5 -8.74801982e+00 1.50925651e+01 -9.50625514e+00 | -8.74801982e+00 1.50925651e+01 -9.50625514e+00 6 2.98506232e+00 -1.88462307e+01 1.11417912e+01 | 2.98506232e+00 -1.88462307e+01 1.11417912e+01 7 -3.36857356e+00 2.10058719e+01 1.60335970e+01 | -3.36857356e+00 2.10058719e+01 1.60335970e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FTT (Configuration in file "config-Si-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 198.24020351663236 2^p V(r_1,...,r_N) = 198.24020351663194 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 -4.52861343e+01 -1.92580639e+01 2.66513364e+01 | -4.52861343e+01 -1.92580639e+01 2.66513364e+01 1 4.95526581e+01 1.51993641e+01 2.59228514e+01 | 4.95526581e+01 1.51993641e+01 2.59228514e+01 2 6.22698759e+01 -3.78664497e+01 -2.81996997e+01 | 6.22698759e+01 -3.78664497e+01 -2.81996997e+01 3 -6.65363997e+01 4.19251494e+01 -2.43744881e+01 | -6.65363997e+01 4.19251494e+01 -2.43744881e+01 4 -4.52861343e+01 -1.92580639e+01 2.66513364e+01 | -4.52861343e+01 -1.92580639e+01 2.66513364e+01 5 4.95526581e+01 1.51993641e+01 2.59228514e+01 | 4.95526581e+01 1.51993641e+01 2.59228514e+01 6 6.22698759e+01 -3.78664497e+01 -2.81996997e+01 | 6.22698759e+01 -3.78664497e+01 -2.81996997e+01 7 -6.65363997e+01 4.19251494e+01 -2.43744881e+01 | -6.65363997e+01 4.19251494e+01 -2.43744881e+01 8 -4.52861343e+01 -1.92580639e+01 2.66513364e+01 | -4.52861343e+01 -1.92580639e+01 2.66513364e+01 9 4.95526581e+01 1.51993641e+01 2.59228514e+01 | 4.95526581e+01 1.51993641e+01 2.59228514e+01 10 6.22698759e+01 -3.78664497e+01 -2.81996997e+01 | 6.22698759e+01 -3.78664497e+01 -2.81996997e+01 11 -6.65363997e+01 4.19251494e+01 -2.43744881e+01 | -6.65363997e+01 4.19251494e+01 -2.43744881e+01 12 -4.52861343e+01 -1.92580639e+01 2.66513364e+01 | -4.52861343e+01 -1.92580639e+01 2.66513364e+01 13 4.95526581e+01 1.51993641e+01 2.59228514e+01 | 4.95526581e+01 1.51993641e+01 2.59228514e+01 14 6.22698759e+01 -3.78664497e+01 -2.81996997e+01 | 6.22698759e+01 -3.78664497e+01 -2.81996997e+01 15 -6.65363997e+01 4.19251494e+01 -2.43744881e+01 | -6.65363997e+01 4.19251494e+01 -2.43744881e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FTF (Configuration in file "config-Si-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 51.1183668413416 2^p V(r_1,...,r_N) = 51.11836684134164 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 -5.42021964e+01 -1.76862800e+01 -4.92693925e+01 | -5.42021964e+01 -1.76862800e+01 -4.92693925e+01 1 2.20380075e+01 2.33832577e+01 -2.82846323e+01 | 2.20380075e+01 2.33832577e+01 -2.82846323e+01 2 5.72886141e+01 -2.52132920e+01 5.64947190e+01 | 5.72886141e+01 -2.52132920e+01 5.64947190e+01 3 -2.51244252e+01 1.95163142e+01 2.10593058e+01 | -2.51244252e+01 1.95163142e+01 2.10593058e+01 4 -5.42021964e+01 -1.76862800e+01 -4.92693925e+01 | -5.42021964e+01 -1.76862800e+01 -4.92693925e+01 5 2.20380075e+01 2.33832577e+01 -2.82846323e+01 | 2.20380075e+01 2.33832577e+01 -2.82846323e+01 6 5.72886141e+01 -2.52132920e+01 5.64947190e+01 | 5.72886141e+01 -2.52132920e+01 5.64947190e+01 7 -2.51244252e+01 1.95163142e+01 2.10593058e+01 | -2.51244252e+01 1.95163142e+01 2.10593058e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FFT (Configuration in file "config-Si-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 13.558461583581595 2^p V(r_1,...,r_N) = 13.558461583581629 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 -1.28091583e+01 -2.57041447e+01 -8.34252708e+00 | -1.28091583e+01 -2.57041447e+01 -8.34252708e+00 1 1.55288121e+01 1.95948943e+01 -1.19634082e+01 | 1.55288121e+01 1.95948943e+01 -1.19634082e+01 2 1.87442288e+01 -2.21050087e+01 7.34099843e+00 | 1.87442288e+01 -2.21050087e+01 7.34099843e+00 3 -2.14638826e+01 2.82142591e+01 1.29649368e+01 | -2.14638826e+01 2.82142591e+01 1.29649368e+01 4 -1.28091583e+01 -2.57041447e+01 -8.34252708e+00 | -1.28091583e+01 -2.57041447e+01 -8.34252708e+00 5 1.55288121e+01 1.95948943e+01 -1.19634082e+01 | 1.55288121e+01 1.95948943e+01 -1.19634082e+01 6 1.87442288e+01 -2.21050087e+01 7.34099843e+00 | 1.87442288e+01 -2.21050087e+01 7.34099843e+00 7 -2.14638826e+01 2.82142591e+01 1.29649368e+01 | -2.14638826e+01 2.82142591e+01 1.29649368e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TTT (Configuration in file "config-CSi-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 61.22862042485601 2^p V(r_1,...,r_N) = 61.22862042485592 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 1.17035113e+01 6.84225360e+00 8.68249258e+00 | 1.17035113e+01 6.84225360e+00 8.68249258e+00 1 -1.16422524e+01 -3.12000187e+00 -1.14457306e+01 | -1.16422524e+01 -3.12000187e+00 -1.14457306e+01 2 -4.23858020e+00 1.09722599e+00 4.31278812e+00 | -4.23858020e+00 1.09722599e+00 4.31278812e+00 3 4.17732133e+00 -4.81947772e+00 -1.54955012e+00 | 4.17732133e+00 -4.81947772e+00 -1.54955012e+00 4 1.17035113e+01 6.84225360e+00 8.68249258e+00 | 1.17035113e+01 6.84225360e+00 8.68249258e+00 5 -1.16422524e+01 -3.12000187e+00 -1.14457306e+01 | -1.16422524e+01 -3.12000187e+00 -1.14457306e+01 6 -4.23858020e+00 1.09722599e+00 4.31278812e+00 | -4.23858020e+00 1.09722599e+00 4.31278812e+00 7 4.17732133e+00 -4.81947772e+00 -1.54955012e+00 | 4.17732133e+00 -4.81947772e+00 -1.54955012e+00 8 1.17035113e+01 6.84225360e+00 8.68249258e+00 | 1.17035113e+01 6.84225360e+00 8.68249258e+00 9 -1.16422524e+01 -3.12000187e+00 -1.14457306e+01 | -1.16422524e+01 -3.12000187e+00 -1.14457306e+01 10 -4.23858020e+00 1.09722599e+00 4.31278812e+00 | -4.23858020e+00 1.09722599e+00 4.31278812e+00 11 4.17732133e+00 -4.81947772e+00 -1.54955012e+00 | 4.17732133e+00 -4.81947772e+00 -1.54955012e+00 12 1.17035113e+01 6.84225360e+00 8.68249258e+00 | 1.17035113e+01 6.84225360e+00 8.68249258e+00 13 -1.16422524e+01 -3.12000187e+00 -1.14457306e+01 | -1.16422524e+01 -3.12000187e+00 -1.14457306e+01 14 -4.23858020e+00 1.09722599e+00 4.31278812e+00 | -4.23858020e+00 1.09722599e+00 4.31278812e+00 15 4.17732133e+00 -4.81947772e+00 -1.54955012e+00 | 4.17732133e+00 -4.81947772e+00 -1.54955012e+00 16 1.17035113e+01 6.84225360e+00 8.68249258e+00 | 1.17035113e+01 6.84225360e+00 8.68249258e+00 17 -1.16422524e+01 -3.12000187e+00 -1.14457306e+01 | -1.16422524e+01 -3.12000187e+00 -1.14457306e+01 18 -4.23858020e+00 1.09722599e+00 4.31278812e+00 | -4.23858020e+00 1.09722599e+00 4.31278812e+00 19 4.17732133e+00 -4.81947772e+00 -1.54955012e+00 | 4.17732133e+00 -4.81947772e+00 -1.54955012e+00 20 1.17035113e+01 6.84225360e+00 8.68249258e+00 | 1.17035113e+01 6.84225360e+00 8.68249258e+00 21 -1.16422524e+01 -3.12000187e+00 -1.14457306e+01 | -1.16422524e+01 -3.12000187e+00 -1.14457306e+01 22 -4.23858020e+00 1.09722599e+00 4.31278812e+00 | -4.23858020e+00 1.09722599e+00 4.31278812e+00 23 4.17732133e+00 -4.81947772e+00 -1.54955012e+00 | 4.17732133e+00 -4.81947772e+00 -1.54955012e+00 24 1.17035113e+01 6.84225360e+00 8.68249258e+00 | 1.17035113e+01 6.84225360e+00 8.68249258e+00 25 -1.16422524e+01 -3.12000187e+00 -1.14457306e+01 | -1.16422524e+01 -3.12000187e+00 -1.14457306e+01 26 -4.23858020e+00 1.09722599e+00 4.31278812e+00 | -4.23858020e+00 1.09722599e+00 4.31278812e+00 27 4.17732133e+00 -4.81947772e+00 -1.54955012e+00 | 4.17732133e+00 -4.81947772e+00 -1.54955012e+00 28 1.17035113e+01 6.84225360e+00 8.68249258e+00 | 1.17035113e+01 6.84225360e+00 8.68249258e+00 29 -1.16422524e+01 -3.12000187e+00 -1.14457306e+01 | -1.16422524e+01 -3.12000187e+00 -1.14457306e+01 30 -4.23858020e+00 1.09722599e+00 4.31278812e+00 | -4.23858020e+00 1.09722599e+00 4.31278812e+00 31 4.17732133e+00 -4.81947772e+00 -1.54955012e+00 | 4.17732133e+00 -4.81947772e+00 -1.54955012e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TTF (Configuration in file "config-CSi-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -24.559233145071477 2^p V(r_1,...,r_N) = -24.559233145071474 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 -5.35054835e+00 2.86794366e+00 -1.98768213e+01 | -5.35054835e+00 2.86794366e+00 -1.98768213e+01 1 5.19071218e+00 4.63671184e+00 -1.83126041e+00 | 5.19071218e+00 4.63671184e+00 -1.83126041e+00 2 1.63302137e+00 -5.18525660e+00 1.48191385e+01 | 1.63302137e+00 -5.18525660e+00 1.48191385e+01 3 -1.47318521e+00 -2.31939890e+00 6.88894320e+00 | -1.47318521e+00 -2.31939890e+00 6.88894320e+00 4 -5.35054835e+00 2.86794366e+00 -1.98768213e+01 | -5.35054835e+00 2.86794366e+00 -1.98768213e+01 5 5.19071218e+00 4.63671184e+00 -1.83126041e+00 | 5.19071218e+00 4.63671184e+00 -1.83126041e+00 6 1.63302137e+00 -5.18525660e+00 1.48191385e+01 | 1.63302137e+00 -5.18525660e+00 1.48191385e+01 7 -1.47318521e+00 -2.31939890e+00 6.88894320e+00 | -1.47318521e+00 -2.31939890e+00 6.88894320e+00 8 -5.35054835e+00 2.86794366e+00 -1.98768213e+01 | -5.35054835e+00 2.86794366e+00 -1.98768213e+01 9 5.19071218e+00 4.63671184e+00 -1.83126041e+00 | 5.19071218e+00 4.63671184e+00 -1.83126041e+00 10 1.63302137e+00 -5.18525660e+00 1.48191385e+01 | 1.63302137e+00 -5.18525660e+00 1.48191385e+01 11 -1.47318521e+00 -2.31939890e+00 6.88894320e+00 | -1.47318521e+00 -2.31939890e+00 6.88894320e+00 12 -5.35054835e+00 2.86794366e+00 -1.98768213e+01 | -5.35054835e+00 2.86794366e+00 -1.98768213e+01 13 5.19071218e+00 4.63671184e+00 -1.83126041e+00 | 5.19071218e+00 4.63671184e+00 -1.83126041e+00 14 1.63302137e+00 -5.18525660e+00 1.48191385e+01 | 1.63302137e+00 -5.18525660e+00 1.48191385e+01 15 -1.47318521e+00 -2.31939890e+00 6.88894320e+00 | -1.47318521e+00 -2.31939890e+00 6.88894320e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TFT (Configuration in file "config-CSi-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 44.06384913232982 2^p V(r_1,...,r_N) = 44.06384913232979 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 -2.77135897e+01 -1.04435893e+01 2.18740876e+01 | -2.77135897e+01 -1.04435893e+01 2.18740876e+01 1 1.40518059e+00 9.32319712e+00 2.46998444e+00 | 1.40518059e+00 9.32319712e+00 2.46998444e+00 2 3.35040504e+01 -1.31909126e+01 -2.04987700e+01 | 3.35040504e+01 -1.31909126e+01 -2.04987700e+01 3 -7.19564137e+00 1.43113047e+01 -3.84530208e+00 | -7.19564137e+00 1.43113047e+01 -3.84530208e+00 4 -2.77135897e+01 -1.04435893e+01 2.18740876e+01 | -2.77135897e+01 -1.04435893e+01 2.18740876e+01 5 1.40518059e+00 9.32319712e+00 2.46998444e+00 | 1.40518059e+00 9.32319712e+00 2.46998444e+00 6 3.35040504e+01 -1.31909126e+01 -2.04987700e+01 | 3.35040504e+01 -1.31909126e+01 -2.04987700e+01 7 -7.19564137e+00 1.43113047e+01 -3.84530208e+00 | -7.19564137e+00 1.43113047e+01 -3.84530208e+00 8 -2.77135897e+01 -1.04435893e+01 2.18740876e+01 | -2.77135897e+01 -1.04435893e+01 2.18740876e+01 9 1.40518059e+00 9.32319712e+00 2.46998444e+00 | 1.40518059e+00 9.32319712e+00 2.46998444e+00 10 3.35040504e+01 -1.31909126e+01 -2.04987700e+01 | 3.35040504e+01 -1.31909126e+01 -2.04987700e+01 11 -7.19564137e+00 1.43113047e+01 -3.84530208e+00 | -7.19564137e+00 1.43113047e+01 -3.84530208e+00 12 -2.77135897e+01 -1.04435893e+01 2.18740876e+01 | -2.77135897e+01 -1.04435893e+01 2.18740876e+01 13 1.40518059e+00 9.32319712e+00 2.46998444e+00 | 1.40518059e+00 9.32319712e+00 2.46998444e+00 14 3.35040504e+01 -1.31909126e+01 -2.04987700e+01 | 3.35040504e+01 -1.31909126e+01 -2.04987700e+01 15 -7.19564137e+00 1.43113047e+01 -3.84530208e+00 | -7.19564137e+00 1.43113047e+01 -3.84530208e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TFF (Configuration in file "config-CSi-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -10.714983748858817 2^p V(r_1,...,r_N) = -10.714983748858819 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 -5.95757790e+00 -1.34097941e+01 -1.11006203e+01 | -5.95757790e+00 -1.34097941e+01 -1.11006203e+01 1 4.39556246e+00 1.66922255e+01 -1.63799827e+01 | 4.39556246e+00 1.66922255e+01 -1.63799827e+01 2 3.54824030e+00 -1.36398919e+01 1.37703091e+01 | 3.54824030e+00 -1.36398919e+01 1.37703091e+01 3 -1.98622486e+00 1.03574605e+01 1.37102939e+01 | -1.98622486e+00 1.03574605e+01 1.37102939e+01 4 -5.95757790e+00 -1.34097941e+01 -1.11006203e+01 | -5.95757790e+00 -1.34097941e+01 -1.11006203e+01 5 4.39556246e+00 1.66922255e+01 -1.63799827e+01 | 4.39556246e+00 1.66922255e+01 -1.63799827e+01 6 3.54824030e+00 -1.36398919e+01 1.37703091e+01 | 3.54824030e+00 -1.36398919e+01 1.37703091e+01 7 -1.98622486e+00 1.03574605e+01 1.37102939e+01 | -1.98622486e+00 1.03574605e+01 1.37102939e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = FTT (Configuration in file "config-CSi-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 16.543849745680106 2^p V(r_1,...,r_N) = 16.54384974568015 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 -1.18959518e+01 1.81210307e+00 -1.02568960e+01 | -1.18959518e+01 1.81210307e+00 -1.02568960e+01 1 1.67238356e+01 4.90047593e+00 -3.26099913e+00 | 1.67238356e+01 4.90047593e+00 -3.26099913e+00 2 1.12001268e+01 -3.39690021e-01 5.77986731e+00 | 1.12001268e+01 -3.39690021e-01 5.77986731e+00 3 -1.60280106e+01 -6.37288898e+00 7.73802782e+00 | -1.60280106e+01 -6.37288898e+00 7.73802782e+00 4 -1.18959518e+01 1.81210307e+00 -1.02568960e+01 | -1.18959518e+01 1.81210307e+00 -1.02568960e+01 5 1.67238356e+01 4.90047593e+00 -3.26099913e+00 | 1.67238356e+01 4.90047593e+00 -3.26099913e+00 6 1.12001268e+01 -3.39690021e-01 5.77986731e+00 | 1.12001268e+01 -3.39690021e-01 5.77986731e+00 7 -1.60280106e+01 -6.37288898e+00 7.73802782e+00 | -1.60280106e+01 -6.37288898e+00 7.73802782e+00 8 -1.18959518e+01 1.81210307e+00 -1.02568960e+01 | -1.18959518e+01 1.81210307e+00 -1.02568960e+01 9 1.67238356e+01 4.90047593e+00 -3.26099913e+00 | 1.67238356e+01 4.90047593e+00 -3.26099913e+00 10 1.12001268e+01 -3.39690021e-01 5.77986731e+00 | 1.12001268e+01 -3.39690021e-01 5.77986731e+00 11 -1.60280106e+01 -6.37288898e+00 7.73802782e+00 | -1.60280106e+01 -6.37288898e+00 7.73802782e+00 12 -1.18959518e+01 1.81210307e+00 -1.02568960e+01 | -1.18959518e+01 1.81210307e+00 -1.02568960e+01 13 1.67238356e+01 4.90047593e+00 -3.26099913e+00 | 1.67238356e+01 4.90047593e+00 -3.26099913e+00 14 1.12001268e+01 -3.39690021e-01 5.77986731e+00 | 1.12001268e+01 -3.39690021e-01 5.77986731e+00 15 -1.60280106e+01 -6.37288898e+00 7.73802782e+00 | -1.60280106e+01 -6.37288898e+00 7.73802782e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = FTF (Configuration in file "config-CSi-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5.0395965103043565 2^p V(r_1,...,r_N) = 5.039596510304364 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 -2.27381553e+01 -1.49425507e+01 -6.42956099e+00 | -2.27381553e+01 -1.49425507e+01 -6.42956099e+00 1 2.62341365e+01 7.17402485e+00 -1.23255047e+01 | 2.62341365e+01 7.17402485e+00 -1.23255047e+01 2 2.85077261e+00 1.34918519e+00 6.14940550e+00 | 2.85077261e+00 1.34918519e+00 6.14940550e+00 3 -6.34675371e+00 6.41934065e+00 1.26056602e+01 | -6.34675371e+00 6.41934065e+00 1.26056602e+01 4 -2.27381553e+01 -1.49425507e+01 -6.42956099e+00 | -2.27381553e+01 -1.49425507e+01 -6.42956099e+00 5 2.62341365e+01 7.17402485e+00 -1.23255047e+01 | 2.62341365e+01 7.17402485e+00 -1.23255047e+01 6 2.85077261e+00 1.34918519e+00 6.14940550e+00 | 2.85077261e+00 1.34918519e+00 6.14940550e+00 7 -6.34675371e+00 6.41934065e+00 1.26056602e+01 | -6.34675371e+00 6.41934065e+00 1.26056602e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = FFT (Configuration in file "config-CSi-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1.4246017268276907 2^p V(r_1,...,r_N) = 1.4246017268276887 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 -6.82747552e+00 -4.12196617e+00 -2.27981488e+00 | -6.82747552e+00 -4.12196617e+00 -2.27981488e+00 1 1.13282963e+01 2.22095079e+01 -1.40792171e+01 | 1.13282963e+01 2.22095079e+01 -1.40792171e+01 2 1.31929054e+01 -2.19736573e+01 6.42403592e+00 | 1.31929054e+01 -2.19736573e+01 6.42403592e+00 3 -1.76937262e+01 3.88611557e+00 9.93499606e+00 | -1.76937262e+01 3.88611557e+00 9.93499606e+00 4 -6.82747552e+00 -4.12196617e+00 -2.27981488e+00 | -6.82747552e+00 -4.12196617e+00 -2.27981488e+00 5 1.13282963e+01 2.22095079e+01 -1.40792171e+01 | 1.13282963e+01 2.22095079e+01 -1.40792171e+01 6 1.31929054e+01 -2.19736573e+01 6.42403592e+00 | 1.31929054e+01 -2.19736573e+01 6.42403592e+00 7 -1.76937262e+01 3.88611557e+00 9.93499606e+00 | -1.76937262e+01 3.88611557e+00 9.93499606e+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.