!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : MEAM_LAMMPS_JeongParkDo_2018_PdNi__MO_008996216289_001 Supported species : Ni Pd random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ 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)) = -3.2246601444489613 2^p V(r_1,...,r_N) = -3.2246601444489387 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 1.63246750e+01 -1.81749738e+01 -6.50714979e+00 | 1.63246750e+01 -1.81749738e+01 -6.50714979e+00 1 -2.81066420e+01 1.17493744e+01 -1.11720774e+01 | -2.81066420e+01 1.17493744e+01 -1.11720774e+01 2 -3.05865934e+00 2.40805754e+00 -1.23037019e+00 | -3.05865934e+00 2.40805754e+00 -1.23037019e+00 3 1.48406263e+01 4.01754189e+00 1.89095974e+01 | 1.48406263e+01 4.01754189e+00 1.89095974e+01 4 1.63246750e+01 -1.81749738e+01 -6.50714979e+00 | 1.63246750e+01 -1.81749738e+01 -6.50714979e+00 5 -2.81066420e+01 1.17493744e+01 -1.11720774e+01 | -2.81066420e+01 1.17493744e+01 -1.11720774e+01 6 -3.05865934e+00 2.40805754e+00 -1.23037019e+00 | -3.05865934e+00 2.40805754e+00 -1.23037019e+00 7 1.48406263e+01 4.01754189e+00 1.89095974e+01 | 1.48406263e+01 4.01754189e+00 1.89095974e+01 8 1.63246750e+01 -1.81749738e+01 -6.50714979e+00 | 1.63246750e+01 -1.81749738e+01 -6.50714979e+00 9 -2.81066420e+01 1.17493744e+01 -1.11720774e+01 | -2.81066420e+01 1.17493744e+01 -1.11720774e+01 10 -3.05865934e+00 2.40805754e+00 -1.23037019e+00 | -3.05865934e+00 2.40805754e+00 -1.23037019e+00 11 1.48406263e+01 4.01754189e+00 1.89095974e+01 | 1.48406263e+01 4.01754189e+00 1.89095974e+01 12 1.63246750e+01 -1.81749738e+01 -6.50714979e+00 | 1.63246750e+01 -1.81749738e+01 -6.50714979e+00 13 -2.81066420e+01 1.17493744e+01 -1.11720774e+01 | -2.81066420e+01 1.17493744e+01 -1.11720774e+01 14 -3.05865934e+00 2.40805754e+00 -1.23037019e+00 | -3.05865934e+00 2.40805754e+00 -1.23037019e+00 15 1.48406263e+01 4.01754189e+00 1.89095974e+01 | 1.48406263e+01 4.01754189e+00 1.89095974e+01 16 1.63246750e+01 -1.81749738e+01 -6.50714979e+00 | 1.63246750e+01 -1.81749738e+01 -6.50714979e+00 17 -2.81066420e+01 1.17493744e+01 -1.11720774e+01 | -2.81066420e+01 1.17493744e+01 -1.11720774e+01 18 -3.05865934e+00 2.40805754e+00 -1.23037019e+00 | -3.05865934e+00 2.40805754e+00 -1.23037019e+00 19 1.48406263e+01 4.01754189e+00 1.89095974e+01 | 1.48406263e+01 4.01754189e+00 1.89095974e+01 20 1.63246750e+01 -1.81749738e+01 -6.50714979e+00 | 1.63246750e+01 -1.81749738e+01 -6.50714979e+00 21 -2.81066420e+01 1.17493744e+01 -1.11720774e+01 | -2.81066420e+01 1.17493744e+01 -1.11720774e+01 22 -3.05865934e+00 2.40805754e+00 -1.23037019e+00 | -3.05865934e+00 2.40805754e+00 -1.23037019e+00 23 1.48406263e+01 4.01754189e+00 1.89095974e+01 | 1.48406263e+01 4.01754189e+00 1.89095974e+01 24 1.63246750e+01 -1.81749738e+01 -6.50714979e+00 | 1.63246750e+01 -1.81749738e+01 -6.50714979e+00 25 -2.81066420e+01 1.17493744e+01 -1.11720774e+01 | -2.81066420e+01 1.17493744e+01 -1.11720774e+01 26 -3.05865934e+00 2.40805754e+00 -1.23037019e+00 | -3.05865934e+00 2.40805754e+00 -1.23037019e+00 27 1.48406263e+01 4.01754189e+00 1.89095974e+01 | 1.48406263e+01 4.01754189e+00 1.89095974e+01 28 1.63246750e+01 -1.81749738e+01 -6.50714979e+00 | 1.63246750e+01 -1.81749738e+01 -6.50714979e+00 29 -2.81066420e+01 1.17493744e+01 -1.11720774e+01 | -2.81066420e+01 1.17493744e+01 -1.11720774e+01 30 -3.05865934e+00 2.40805754e+00 -1.23037019e+00 | -3.05865934e+00 2.40805754e+00 -1.23037019e+00 31 1.48406263e+01 4.01754189e+00 1.89095974e+01 | 1.48406263e+01 4.01754189e+00 1.89095974e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 27.870437946268595 2^p V(r_1,...,r_N) = 27.87043794626865 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 2.76311693e+01 3.32053910e+01 -1.80028193e+01 | 2.76311693e+01 3.32053910e+01 -1.80028193e+01 1 -3.65546755e+01 -2.25801125e+01 -2.02769742e+01 | -3.65546755e+01 -2.25801125e+01 -2.02769742e+01 2 -1.33221813e+01 -1.00124317e+01 1.17824394e+01 | -1.33221813e+01 -1.00124317e+01 1.17824394e+01 3 2.22456875e+01 -6.12846801e-01 2.64973541e+01 | 2.22456875e+01 -6.12846801e-01 2.64973541e+01 4 2.76311693e+01 3.32053910e+01 -1.80028193e+01 | 2.76311693e+01 3.32053910e+01 -1.80028193e+01 5 -3.65546755e+01 -2.25801125e+01 -2.02769742e+01 | -3.65546755e+01 -2.25801125e+01 -2.02769742e+01 6 -1.33221813e+01 -1.00124317e+01 1.17824394e+01 | -1.33221813e+01 -1.00124317e+01 1.17824394e+01 7 2.22456875e+01 -6.12846801e-01 2.64973541e+01 | 2.22456875e+01 -6.12846801e-01 2.64973541e+01 8 2.76311693e+01 3.32053910e+01 -1.80028193e+01 | 2.76311693e+01 3.32053910e+01 -1.80028193e+01 9 -3.65546755e+01 -2.25801125e+01 -2.02769742e+01 | -3.65546755e+01 -2.25801125e+01 -2.02769742e+01 10 -1.33221813e+01 -1.00124317e+01 1.17824394e+01 | -1.33221813e+01 -1.00124317e+01 1.17824394e+01 11 2.22456875e+01 -6.12846801e-01 2.64973541e+01 | 2.22456875e+01 -6.12846801e-01 2.64973541e+01 12 2.76311693e+01 3.32053910e+01 -1.80028193e+01 | 2.76311693e+01 3.32053910e+01 -1.80028193e+01 13 -3.65546755e+01 -2.25801125e+01 -2.02769742e+01 | -3.65546755e+01 -2.25801125e+01 -2.02769742e+01 14 -1.33221813e+01 -1.00124317e+01 1.17824394e+01 | -1.33221813e+01 -1.00124317e+01 1.17824394e+01 15 2.22456875e+01 -6.12846801e-01 2.64973541e+01 | 2.22456875e+01 -6.12846801e-01 2.64973541e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 9.753817996683113 2^p V(r_1,...,r_N) = 9.753817996683138 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 1.20961763e+01 -1.89567091e+01 -1.39049967e+01 | 1.20961763e+01 -1.89567091e+01 -1.39049967e+01 1 -1.77306078e+01 1.45165588e+01 -3.00707205e+00 | -1.77306078e+01 1.45165588e+01 -3.00707205e+00 2 -1.69370958e+01 -2.04974397e+01 7.86447074e+00 | -1.69370958e+01 -2.04974397e+01 7.86447074e+00 3 2.25715273e+01 2.49375900e+01 9.04759804e+00 | 2.25715273e+01 2.49375900e+01 9.04759804e+00 4 1.20961763e+01 -1.89567091e+01 -1.39049967e+01 | 1.20961763e+01 -1.89567091e+01 -1.39049967e+01 5 -1.77306078e+01 1.45165588e+01 -3.00707205e+00 | -1.77306078e+01 1.45165588e+01 -3.00707205e+00 6 -1.69370958e+01 -2.04974397e+01 7.86447074e+00 | -1.69370958e+01 -2.04974397e+01 7.86447074e+00 7 2.25715273e+01 2.49375900e+01 9.04759804e+00 | 2.25715273e+01 2.49375900e+01 9.04759804e+00 8 1.20961763e+01 -1.89567091e+01 -1.39049967e+01 | 1.20961763e+01 -1.89567091e+01 -1.39049967e+01 9 -1.77306078e+01 1.45165588e+01 -3.00707205e+00 | -1.77306078e+01 1.45165588e+01 -3.00707205e+00 10 -1.69370958e+01 -2.04974397e+01 7.86447074e+00 | -1.69370958e+01 -2.04974397e+01 7.86447074e+00 11 2.25715273e+01 2.49375900e+01 9.04759804e+00 | 2.25715273e+01 2.49375900e+01 9.04759804e+00 12 1.20961763e+01 -1.89567091e+01 -1.39049967e+01 | 1.20961763e+01 -1.89567091e+01 -1.39049967e+01 13 -1.77306078e+01 1.45165588e+01 -3.00707205e+00 | -1.77306078e+01 1.45165588e+01 -3.00707205e+00 14 -1.69370958e+01 -2.04974397e+01 7.86447074e+00 | -1.69370958e+01 -2.04974397e+01 7.86447074e+00 15 2.25715273e+01 2.49375900e+01 9.04759804e+00 | 2.25715273e+01 2.49375900e+01 9.04759804e+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)) = 2.714605687839392 2^p V(r_1,...,r_N) = 2.7146056878393976 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 1.25244686e+01 -2.01559535e+01 -1.37104545e+01 | 1.25244686e+01 -2.01559535e+01 -1.37104545e+01 1 -1.51060008e+01 1.76085300e+01 -1.28419706e+01 | -1.51060008e+01 1.76085300e+01 -1.28419706e+01 2 -1.28895506e+01 -1.62222558e+01 1.35659778e+01 | -1.28895506e+01 -1.62222558e+01 1.35659778e+01 3 1.54710828e+01 1.87696793e+01 1.29864473e+01 | 1.54710828e+01 1.87696793e+01 1.29864473e+01 4 1.25244686e+01 -2.01559535e+01 -1.37104545e+01 | 1.25244686e+01 -2.01559535e+01 -1.37104545e+01 5 -1.51060008e+01 1.76085300e+01 -1.28419706e+01 | -1.51060008e+01 1.76085300e+01 -1.28419706e+01 6 -1.28895506e+01 -1.62222558e+01 1.35659778e+01 | -1.28895506e+01 -1.62222558e+01 1.35659778e+01 7 1.54710828e+01 1.87696793e+01 1.29864473e+01 | 1.54710828e+01 1.87696793e+01 1.29864473e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 15.224213131989167 2^p V(r_1,...,r_N) = 15.224213131989156 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 -1.48312889e+01 -6.26455161e+00 -7.66742590e+00 | -1.48312889e+01 -6.26455161e+00 -7.66742590e+00 1 1.50685723e+01 -2.15611924e+01 1.75451770e+01 | 1.50685723e+01 -2.15611924e+01 1.75451770e+01 2 1.37069255e+01 2.48712411e+01 -2.45846347e+01 | 1.37069255e+01 2.48712411e+01 -2.45846347e+01 3 -1.39442089e+01 2.95450292e+00 1.47068836e+01 | -1.39442089e+01 2.95450292e+00 1.47068836e+01 4 -1.48312889e+01 -6.26455161e+00 -7.66742590e+00 | -1.48312889e+01 -6.26455161e+00 -7.66742590e+00 5 1.50685723e+01 -2.15611924e+01 1.75451770e+01 | 1.50685723e+01 -2.15611924e+01 1.75451770e+01 6 1.37069255e+01 2.48712411e+01 -2.45846347e+01 | 1.37069255e+01 2.48712411e+01 -2.45846347e+01 7 -1.39442089e+01 2.95450292e+00 1.47068836e+01 | -1.39442089e+01 2.95450292e+00 1.47068836e+01 8 -1.48312889e+01 -6.26455161e+00 -7.66742590e+00 | -1.48312889e+01 -6.26455161e+00 -7.66742590e+00 9 1.50685723e+01 -2.15611924e+01 1.75451770e+01 | 1.50685723e+01 -2.15611924e+01 1.75451770e+01 10 1.37069255e+01 2.48712411e+01 -2.45846347e+01 | 1.37069255e+01 2.48712411e+01 -2.45846347e+01 11 -1.39442089e+01 2.95450292e+00 1.47068836e+01 | -1.39442089e+01 2.95450292e+00 1.47068836e+01 12 -1.48312889e+01 -6.26455161e+00 -7.66742590e+00 | -1.48312889e+01 -6.26455161e+00 -7.66742590e+00 13 1.50685723e+01 -2.15611924e+01 1.75451770e+01 | 1.50685723e+01 -2.15611924e+01 1.75451770e+01 14 1.37069255e+01 2.48712411e+01 -2.45846347e+01 | 1.37069255e+01 2.48712411e+01 -2.45846347e+01 15 -1.39442089e+01 2.95450292e+00 1.47068836e+01 | -1.39442089e+01 2.95450292e+00 1.47068836e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 8.20064792336244 2^p V(r_1,...,r_N) = 8.200647923362451 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 -1.96798448e+01 6.59968937e+00 -1.70119999e+01 | -1.96798448e+01 6.59968937e+00 -1.70119999e+01 1 1.57598507e+01 -1.71095295e+01 -2.34611656e+01 | 1.57598507e+01 -1.71095295e+01 -2.34611656e+01 2 1.96789937e+01 1.75581553e+01 2.70642091e+01 | 1.96789937e+01 1.75581553e+01 2.70642091e+01 3 -1.57589997e+01 -7.04831518e+00 1.34089564e+01 | -1.57589997e+01 -7.04831518e+00 1.34089564e+01 4 -1.96798448e+01 6.59968937e+00 -1.70119999e+01 | -1.96798448e+01 6.59968937e+00 -1.70119999e+01 5 1.57598507e+01 -1.71095295e+01 -2.34611656e+01 | 1.57598507e+01 -1.71095295e+01 -2.34611656e+01 6 1.96789937e+01 1.75581553e+01 2.70642091e+01 | 1.96789937e+01 1.75581553e+01 2.70642091e+01 7 -1.57589997e+01 -7.04831518e+00 1.34089564e+01 | -1.57589997e+01 -7.04831518e+00 1.34089564e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 29.876131391801582 2^p V(r_1,...,r_N) = 29.876131391801593 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 -2.86095136e+01 -1.96932020e+01 1.90676803e+01 | -2.86095136e+01 -1.96932020e+01 1.90676803e+01 1 2.26775766e+01 1.98642790e+01 -1.74169444e+01 | 2.26775766e+01 1.98642790e+01 -1.74169444e+01 2 4.00420099e+01 -2.60667377e+01 -7.28716365e+00 | 4.00420099e+01 -2.60667377e+01 -7.28716365e+00 3 -3.41100729e+01 2.58956606e+01 5.63642783e+00 | -3.41100729e+01 2.58956606e+01 5.63642783e+00 4 -2.86095136e+01 -1.96932020e+01 1.90676803e+01 | -2.86095136e+01 -1.96932020e+01 1.90676803e+01 5 2.26775766e+01 1.98642790e+01 -1.74169444e+01 | 2.26775766e+01 1.98642790e+01 -1.74169444e+01 6 4.00420099e+01 -2.60667377e+01 -7.28716365e+00 | 4.00420099e+01 -2.60667377e+01 -7.28716365e+00 7 -3.41100729e+01 2.58956606e+01 5.63642783e+00 | -3.41100729e+01 2.58956606e+01 5.63642783e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TTT (Configuration in file "config-Pd-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)) = 479.46370791139907 2^p V(r_1,...,r_N) = 479.46370791139896 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 5.57368806e+00 -5.20446960e+01 -5.45494594e+01 | 5.57368806e+00 -5.20446960e+01 -5.45494594e+01 1 7.83598545e+00 3.29141200e+01 -1.45284578e+01 | 7.83598545e+00 3.29141200e+01 -1.45284578e+01 2 3.39591919e+00 -3.34640729e+01 2.01043331e+01 | 3.39591919e+00 -3.34640729e+01 2.01043331e+01 3 -1.68055927e+01 5.25946489e+01 4.89735842e+01 | -1.68055927e+01 5.25946489e+01 4.89735842e+01 4 5.57368806e+00 -5.20446960e+01 -5.45494594e+01 | 5.57368806e+00 -5.20446960e+01 -5.45494594e+01 5 7.83598545e+00 3.29141200e+01 -1.45284578e+01 | 7.83598545e+00 3.29141200e+01 -1.45284578e+01 6 3.39591919e+00 -3.34640729e+01 2.01043331e+01 | 3.39591919e+00 -3.34640729e+01 2.01043331e+01 7 -1.68055927e+01 5.25946489e+01 4.89735842e+01 | -1.68055927e+01 5.25946489e+01 4.89735842e+01 8 5.57368806e+00 -5.20446960e+01 -5.45494594e+01 | 5.57368806e+00 -5.20446960e+01 -5.45494594e+01 9 7.83598545e+00 3.29141200e+01 -1.45284578e+01 | 7.83598545e+00 3.29141200e+01 -1.45284578e+01 10 3.39591919e+00 -3.34640729e+01 2.01043331e+01 | 3.39591919e+00 -3.34640729e+01 2.01043331e+01 11 -1.68055927e+01 5.25946489e+01 4.89735842e+01 | -1.68055927e+01 5.25946489e+01 4.89735842e+01 12 5.57368806e+00 -5.20446960e+01 -5.45494594e+01 | 5.57368806e+00 -5.20446960e+01 -5.45494594e+01 13 7.83598545e+00 3.29141200e+01 -1.45284578e+01 | 7.83598545e+00 3.29141200e+01 -1.45284578e+01 14 3.39591919e+00 -3.34640729e+01 2.01043331e+01 | 3.39591919e+00 -3.34640729e+01 2.01043331e+01 15 -1.68055927e+01 5.25946489e+01 4.89735842e+01 | -1.68055927e+01 5.25946489e+01 4.89735842e+01 16 5.57368806e+00 -5.20446960e+01 -5.45494594e+01 | 5.57368806e+00 -5.20446960e+01 -5.45494594e+01 17 7.83598545e+00 3.29141200e+01 -1.45284578e+01 | 7.83598545e+00 3.29141200e+01 -1.45284578e+01 18 3.39591919e+00 -3.34640729e+01 2.01043331e+01 | 3.39591919e+00 -3.34640729e+01 2.01043331e+01 19 -1.68055927e+01 5.25946489e+01 4.89735842e+01 | -1.68055927e+01 5.25946489e+01 4.89735842e+01 20 5.57368806e+00 -5.20446960e+01 -5.45494594e+01 | 5.57368806e+00 -5.20446960e+01 -5.45494594e+01 21 7.83598545e+00 3.29141200e+01 -1.45284578e+01 | 7.83598545e+00 3.29141200e+01 -1.45284578e+01 22 3.39591919e+00 -3.34640729e+01 2.01043331e+01 | 3.39591919e+00 -3.34640729e+01 2.01043331e+01 23 -1.68055927e+01 5.25946489e+01 4.89735842e+01 | -1.68055927e+01 5.25946489e+01 4.89735842e+01 24 5.57368806e+00 -5.20446960e+01 -5.45494594e+01 | 5.57368806e+00 -5.20446960e+01 -5.45494594e+01 25 7.83598545e+00 3.29141200e+01 -1.45284578e+01 | 7.83598545e+00 3.29141200e+01 -1.45284578e+01 26 3.39591919e+00 -3.34640729e+01 2.01043331e+01 | 3.39591919e+00 -3.34640729e+01 2.01043331e+01 27 -1.68055927e+01 5.25946489e+01 4.89735842e+01 | -1.68055927e+01 5.25946489e+01 4.89735842e+01 28 5.57368806e+00 -5.20446960e+01 -5.45494594e+01 | 5.57368806e+00 -5.20446960e+01 -5.45494594e+01 29 7.83598545e+00 3.29141200e+01 -1.45284578e+01 | 7.83598545e+00 3.29141200e+01 -1.45284578e+01 30 3.39591919e+00 -3.34640729e+01 2.01043331e+01 | 3.39591919e+00 -3.34640729e+01 2.01043331e+01 31 -1.68055927e+01 5.25946489e+01 4.89735842e+01 | -1.68055927e+01 5.25946489e+01 4.89735842e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TTF (Configuration in file "config-Pd-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)) = 176.67057453434805 2^p V(r_1,...,r_N) = 176.6705745343481 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 4.07347681e+01 -5.08289279e+01 -5.37854772e+01 | 4.07347681e+01 -5.08289279e+01 -5.37854772e+01 1 -3.00777387e+01 3.54196947e+01 -4.12146421e+01 | -3.00777387e+01 3.54196947e+01 -4.12146421e+01 2 -2.39821943e+01 -1.15302694e+01 4.63277943e+01 | -2.39821943e+01 -1.15302694e+01 4.63277943e+01 3 1.33251649e+01 2.69395025e+01 4.86723250e+01 | 1.33251649e+01 2.69395025e+01 4.86723250e+01 4 4.07347681e+01 -5.08289279e+01 -5.37854772e+01 | 4.07347681e+01 -5.08289279e+01 -5.37854772e+01 5 -3.00777387e+01 3.54196947e+01 -4.12146421e+01 | -3.00777387e+01 3.54196947e+01 -4.12146421e+01 6 -2.39821943e+01 -1.15302694e+01 4.63277943e+01 | -2.39821943e+01 -1.15302694e+01 4.63277943e+01 7 1.33251649e+01 2.69395025e+01 4.86723250e+01 | 1.33251649e+01 2.69395025e+01 4.86723250e+01 8 4.07347681e+01 -5.08289279e+01 -5.37854772e+01 | 4.07347681e+01 -5.08289279e+01 -5.37854772e+01 9 -3.00777387e+01 3.54196947e+01 -4.12146421e+01 | -3.00777387e+01 3.54196947e+01 -4.12146421e+01 10 -2.39821943e+01 -1.15302694e+01 4.63277943e+01 | -2.39821943e+01 -1.15302694e+01 4.63277943e+01 11 1.33251649e+01 2.69395025e+01 4.86723250e+01 | 1.33251649e+01 2.69395025e+01 4.86723250e+01 12 4.07347681e+01 -5.08289279e+01 -5.37854772e+01 | 4.07347681e+01 -5.08289279e+01 -5.37854772e+01 13 -3.00777387e+01 3.54196947e+01 -4.12146421e+01 | -3.00777387e+01 3.54196947e+01 -4.12146421e+01 14 -2.39821943e+01 -1.15302694e+01 4.63277943e+01 | -2.39821943e+01 -1.15302694e+01 4.63277943e+01 15 1.33251649e+01 2.69395025e+01 4.86723250e+01 | 1.33251649e+01 2.69395025e+01 4.86723250e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TFT (Configuration in file "config-Pd-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)) = 388.8159420215704 2^p V(r_1,...,r_N) = 388.8159420215701 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 1.25318378e+02 -1.15295293e+02 9.28638606e+01 | 1.25318378e+02 -1.15295293e+02 9.28638606e+01 1 -7.89557146e+01 1.44674009e+02 5.99658149e+01 | -7.89557146e+01 1.44674009e+02 5.99658149e+01 2 -9.81048833e+01 -1.20200731e+02 -1.12841444e+02 | -9.81048833e+01 -1.20200731e+02 -1.12841444e+02 3 5.17422199e+01 9.08220151e+01 -3.99882312e+01 | 5.17422199e+01 9.08220151e+01 -3.99882312e+01 4 1.25318378e+02 -1.15295293e+02 9.28638606e+01 | 1.25318378e+02 -1.15295293e+02 9.28638606e+01 5 -7.89557146e+01 1.44674009e+02 5.99658149e+01 | -7.89557146e+01 1.44674009e+02 5.99658149e+01 6 -9.81048833e+01 -1.20200731e+02 -1.12841444e+02 | -9.81048833e+01 -1.20200731e+02 -1.12841444e+02 7 5.17422199e+01 9.08220151e+01 -3.99882312e+01 | 5.17422199e+01 9.08220151e+01 -3.99882312e+01 8 1.25318378e+02 -1.15295293e+02 9.28638606e+01 | 1.25318378e+02 -1.15295293e+02 9.28638606e+01 9 -7.89557146e+01 1.44674009e+02 5.99658149e+01 | -7.89557146e+01 1.44674009e+02 5.99658149e+01 10 -9.81048833e+01 -1.20200731e+02 -1.12841444e+02 | -9.81048833e+01 -1.20200731e+02 -1.12841444e+02 11 5.17422199e+01 9.08220151e+01 -3.99882312e+01 | 5.17422199e+01 9.08220151e+01 -3.99882312e+01 12 1.25318378e+02 -1.15295293e+02 9.28638606e+01 | 1.25318378e+02 -1.15295293e+02 9.28638606e+01 13 -7.89557146e+01 1.44674009e+02 5.99658149e+01 | -7.89557146e+01 1.44674009e+02 5.99658149e+01 14 -9.81048833e+01 -1.20200731e+02 -1.12841444e+02 | -9.81048833e+01 -1.20200731e+02 -1.12841444e+02 15 5.17422199e+01 9.08220151e+01 -3.99882312e+01 | 5.17422199e+01 9.08220151e+01 -3.99882312e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TFF (Configuration in file "config-Pd-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)) = 106.83854769469438 2^p V(r_1,...,r_N) = 106.83854769469441 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 -3.56591348e+01 -3.19265660e+01 -4.87883025e+01 | -3.56591348e+01 -3.19265660e+01 -4.87883025e+01 1 4.17160296e+01 9.93328264e+01 -1.11367359e+02 | 4.17160296e+01 9.93328264e+01 -1.11367359e+02 2 2.15704640e+01 -8.39342497e+01 1.21278502e+02 | 2.15704640e+01 -8.39342497e+01 1.21278502e+02 3 -2.76273588e+01 1.65279893e+01 3.88771593e+01 | -2.76273588e+01 1.65279893e+01 3.88771593e+01 4 -3.56591348e+01 -3.19265660e+01 -4.87883025e+01 | -3.56591348e+01 -3.19265660e+01 -4.87883025e+01 5 4.17160296e+01 9.93328264e+01 -1.11367359e+02 | 4.17160296e+01 9.93328264e+01 -1.11367359e+02 6 2.15704640e+01 -8.39342497e+01 1.21278502e+02 | 2.15704640e+01 -8.39342497e+01 1.21278502e+02 7 -2.76273588e+01 1.65279893e+01 3.88771593e+01 | -2.76273588e+01 1.65279893e+01 3.88771593e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FTT (Configuration in file "config-Pd-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)) = 152.43852064519166 2^p V(r_1,...,r_N) = 152.43852064519157 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 -3.63116584e+01 -1.61799384e+01 -4.04615076e+01 | -3.63116584e+01 -1.61799384e+01 -4.04615076e+01 1 2.44414862e+01 -4.46253666e+01 -5.93137299e+01 | 2.44414862e+01 -4.46253666e+01 -5.93137299e+01 2 3.22318740e+01 5.98979233e+01 6.18279978e+01 | 3.22318740e+01 5.98979233e+01 6.18279978e+01 3 -2.03617018e+01 9.07381634e-01 3.79472397e+01 | -2.03617018e+01 9.07381634e-01 3.79472397e+01 4 -3.63116584e+01 -1.61799384e+01 -4.04615076e+01 | -3.63116584e+01 -1.61799384e+01 -4.04615076e+01 5 2.44414862e+01 -4.46253666e+01 -5.93137299e+01 | 2.44414862e+01 -4.46253666e+01 -5.93137299e+01 6 3.22318740e+01 5.98979233e+01 6.18279978e+01 | 3.22318740e+01 5.98979233e+01 6.18279978e+01 7 -2.03617018e+01 9.07381634e-01 3.79472397e+01 | -2.03617018e+01 9.07381634e-01 3.79472397e+01 8 -3.63116584e+01 -1.61799384e+01 -4.04615076e+01 | -3.63116584e+01 -1.61799384e+01 -4.04615076e+01 9 2.44414862e+01 -4.46253666e+01 -5.93137299e+01 | 2.44414862e+01 -4.46253666e+01 -5.93137299e+01 10 3.22318740e+01 5.98979233e+01 6.18279978e+01 | 3.22318740e+01 5.98979233e+01 6.18279978e+01 11 -2.03617018e+01 9.07381634e-01 3.79472397e+01 | -2.03617018e+01 9.07381634e-01 3.79472397e+01 12 -3.63116584e+01 -1.61799384e+01 -4.04615076e+01 | -3.63116584e+01 -1.61799384e+01 -4.04615076e+01 13 2.44414862e+01 -4.46253666e+01 -5.93137299e+01 | 2.44414862e+01 -4.46253666e+01 -5.93137299e+01 14 3.22318740e+01 5.98979233e+01 6.18279978e+01 | 3.22318740e+01 5.98979233e+01 6.18279978e+01 15 -2.03617018e+01 9.07381634e-01 3.79472397e+01 | -2.03617018e+01 9.07381634e-01 3.79472397e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FTF (Configuration in file "config-Pd-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)) = 29.395478456863994 2^p V(r_1,...,r_N) = 29.395478456864005 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 -3.35879034e+01 1.10952325e+01 -2.30098541e+01 | -3.35879034e+01 1.10952325e+01 -2.30098541e+01 1 3.75256207e+01 -1.91497823e+01 -2.39396633e+01 | 3.75256207e+01 -1.91497823e+01 -2.39396633e+01 2 3.28784910e+01 -6.28248125e+00 2.69437433e+01 | 3.28784910e+01 -6.28248125e+00 2.69437433e+01 3 -3.68162083e+01 1.43370311e+01 2.00057742e+01 | -3.68162083e+01 1.43370311e+01 2.00057742e+01 4 -3.35879034e+01 1.10952325e+01 -2.30098541e+01 | -3.35879034e+01 1.10952325e+01 -2.30098541e+01 5 3.75256207e+01 -1.91497823e+01 -2.39396633e+01 | 3.75256207e+01 -1.91497823e+01 -2.39396633e+01 6 3.28784910e+01 -6.28248125e+00 2.69437433e+01 | 3.28784910e+01 -6.28248125e+00 2.69437433e+01 7 -3.68162083e+01 1.43370311e+01 2.00057742e+01 | -3.68162083e+01 1.43370311e+01 2.00057742e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FFT (Configuration in file "config-Pd-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)) = 193.7118824777665 2^p V(r_1,...,r_N) = 193.71188247776652 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 -1.35508836e+02 -1.37980930e+02 -3.28738636e+01 | -1.35508836e+02 -1.37980930e+02 -3.28738636e+01 1 1.10381818e+02 1.50264051e+02 -5.85463396e+01 | 1.10381818e+02 1.50264051e+02 -5.85463396e+01 2 7.58040500e+01 -7.78998973e+01 7.60734688e+01 | 7.58040500e+01 -7.78998973e+01 7.60734688e+01 3 -5.06770315e+01 6.56167766e+01 1.53467344e+01 | -5.06770315e+01 6.56167766e+01 1.53467344e+01 4 -1.35508836e+02 -1.37980930e+02 -3.28738636e+01 | -1.35508836e+02 -1.37980930e+02 -3.28738636e+01 5 1.10381818e+02 1.50264051e+02 -5.85463396e+01 | 1.10381818e+02 1.50264051e+02 -5.85463396e+01 6 7.58040500e+01 -7.78998973e+01 7.60734688e+01 | 7.58040500e+01 -7.78998973e+01 7.60734688e+01 7 -5.06770315e+01 6.56167766e+01 1.53467344e+01 | -5.06770315e+01 6.56167766e+01 1.53467344e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Pd, PBC = TTT (Configuration in file "config-NiPd-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)) = 208.27700748203418 2^p V(r_1,...,r_N) = 208.27700748203432 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 2.62022897e+01 1.64433206e+01 -1.13829229e+01 | 2.62022897e+01 1.64433206e+01 -1.13829229e+01 1 2.90042921e+01 -2.03369292e+01 3.27007579e+01 | 2.90042921e+01 -2.03369292e+01 3.27007579e+01 2 -2.11841602e+01 5.95614810e+00 1.50929519e+01 | -2.11841602e+01 5.95614810e+00 1.50929519e+01 3 -3.40224216e+01 -2.06253953e+00 -3.64107869e+01 | -3.40224216e+01 -2.06253953e+00 -3.64107869e+01 4 2.62022897e+01 1.64433206e+01 -1.13829229e+01 | 2.62022897e+01 1.64433206e+01 -1.13829229e+01 5 2.90042921e+01 -2.03369292e+01 3.27007579e+01 | 2.90042921e+01 -2.03369292e+01 3.27007579e+01 6 -2.11841602e+01 5.95614810e+00 1.50929519e+01 | -2.11841602e+01 5.95614810e+00 1.50929519e+01 7 -3.40224216e+01 -2.06253953e+00 -3.64107869e+01 | -3.40224216e+01 -2.06253953e+00 -3.64107869e+01 8 2.62022897e+01 1.64433206e+01 -1.13829229e+01 | 2.62022897e+01 1.64433206e+01 -1.13829229e+01 9 2.90042921e+01 -2.03369292e+01 3.27007579e+01 | 2.90042921e+01 -2.03369292e+01 3.27007579e+01 10 -2.11841602e+01 5.95614810e+00 1.50929519e+01 | -2.11841602e+01 5.95614810e+00 1.50929519e+01 11 -3.40224216e+01 -2.06253953e+00 -3.64107869e+01 | -3.40224216e+01 -2.06253953e+00 -3.64107869e+01 12 2.62022897e+01 1.64433206e+01 -1.13829229e+01 | 2.62022897e+01 1.64433206e+01 -1.13829229e+01 13 2.90042921e+01 -2.03369292e+01 3.27007579e+01 | 2.90042921e+01 -2.03369292e+01 3.27007579e+01 14 -2.11841602e+01 5.95614810e+00 1.50929519e+01 | -2.11841602e+01 5.95614810e+00 1.50929519e+01 15 -3.40224216e+01 -2.06253953e+00 -3.64107869e+01 | -3.40224216e+01 -2.06253953e+00 -3.64107869e+01 16 2.62022897e+01 1.64433206e+01 -1.13829229e+01 | 2.62022897e+01 1.64433206e+01 -1.13829229e+01 17 2.90042921e+01 -2.03369292e+01 3.27007579e+01 | 2.90042921e+01 -2.03369292e+01 3.27007579e+01 18 -2.11841602e+01 5.95614810e+00 1.50929519e+01 | -2.11841602e+01 5.95614810e+00 1.50929519e+01 19 -3.40224216e+01 -2.06253953e+00 -3.64107869e+01 | -3.40224216e+01 -2.06253953e+00 -3.64107869e+01 20 2.62022897e+01 1.64433206e+01 -1.13829229e+01 | 2.62022897e+01 1.64433206e+01 -1.13829229e+01 21 2.90042921e+01 -2.03369292e+01 3.27007579e+01 | 2.90042921e+01 -2.03369292e+01 3.27007579e+01 22 -2.11841602e+01 5.95614810e+00 1.50929519e+01 | -2.11841602e+01 5.95614810e+00 1.50929519e+01 23 -3.40224216e+01 -2.06253953e+00 -3.64107869e+01 | -3.40224216e+01 -2.06253953e+00 -3.64107869e+01 24 2.62022897e+01 1.64433206e+01 -1.13829229e+01 | 2.62022897e+01 1.64433206e+01 -1.13829229e+01 25 2.90042921e+01 -2.03369292e+01 3.27007579e+01 | 2.90042921e+01 -2.03369292e+01 3.27007579e+01 26 -2.11841602e+01 5.95614810e+00 1.50929519e+01 | -2.11841602e+01 5.95614810e+00 1.50929519e+01 27 -3.40224216e+01 -2.06253953e+00 -3.64107869e+01 | -3.40224216e+01 -2.06253953e+00 -3.64107869e+01 28 2.62022897e+01 1.64433206e+01 -1.13829229e+01 | 2.62022897e+01 1.64433206e+01 -1.13829229e+01 29 2.90042921e+01 -2.03369292e+01 3.27007579e+01 | 2.90042921e+01 -2.03369292e+01 3.27007579e+01 30 -2.11841602e+01 5.95614810e+00 1.50929519e+01 | -2.11841602e+01 5.95614810e+00 1.50929519e+01 31 -3.40224216e+01 -2.06253953e+00 -3.64107869e+01 | -3.40224216e+01 -2.06253953e+00 -3.64107869e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Pd, PBC = TTF (Configuration in file "config-NiPd-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)) = 126.19866060401748 2^p V(r_1,...,r_N) = 126.19866060401749 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.21555900e+01 7.89061034e+01 4.93676639e-01 | -7.21555900e+01 7.89061034e+01 4.93676639e-01 1 7.55231152e+01 -9.66987407e+01 -5.58115764e+01 | 7.55231152e+01 -9.66987407e+01 -5.58115764e+01 2 6.23962399e+00 2.09054443e+01 3.60700722e+01 | 6.23962399e+00 2.09054443e+01 3.60700722e+01 3 -9.60714918e+00 -3.11280693e+00 1.92478275e+01 | -9.60714918e+00 -3.11280693e+00 1.92478275e+01 4 -7.21555900e+01 7.89061034e+01 4.93676639e-01 | -7.21555900e+01 7.89061034e+01 4.93676639e-01 5 7.55231152e+01 -9.66987407e+01 -5.58115764e+01 | 7.55231152e+01 -9.66987407e+01 -5.58115764e+01 6 6.23962399e+00 2.09054443e+01 3.60700722e+01 | 6.23962399e+00 2.09054443e+01 3.60700722e+01 7 -9.60714918e+00 -3.11280693e+00 1.92478275e+01 | -9.60714918e+00 -3.11280693e+00 1.92478275e+01 8 -7.21555900e+01 7.89061034e+01 4.93676639e-01 | -7.21555900e+01 7.89061034e+01 4.93676639e-01 9 7.55231152e+01 -9.66987407e+01 -5.58115764e+01 | 7.55231152e+01 -9.66987407e+01 -5.58115764e+01 10 6.23962399e+00 2.09054443e+01 3.60700722e+01 | 6.23962399e+00 2.09054443e+01 3.60700722e+01 11 -9.60714918e+00 -3.11280693e+00 1.92478275e+01 | -9.60714918e+00 -3.11280693e+00 1.92478275e+01 12 -7.21555900e+01 7.89061034e+01 4.93676639e-01 | -7.21555900e+01 7.89061034e+01 4.93676639e-01 13 7.55231152e+01 -9.66987407e+01 -5.58115764e+01 | 7.55231152e+01 -9.66987407e+01 -5.58115764e+01 14 6.23962399e+00 2.09054443e+01 3.60700722e+01 | 6.23962399e+00 2.09054443e+01 3.60700722e+01 15 -9.60714918e+00 -3.11280693e+00 1.92478275e+01 | -9.60714918e+00 -3.11280693e+00 1.92478275e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Pd, PBC = TFT (Configuration in file "config-NiPd-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)) = 36.05726770339807 2^p V(r_1,...,r_N) = 36.05726770339806 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 -9.33479574e+00 -1.08691582e+01 -7.07289051e+00 | -9.33479574e+00 -1.08691582e+01 -7.07289051e+00 1 -1.10219434e+01 3.92513865e+01 -1.43192449e+01 | -1.10219434e+01 3.92513865e+01 -1.43192449e+01 2 7.87921534e+00 -3.41687893e+01 1.39433426e+01 | 7.87921534e+00 -3.41687893e+01 1.39433426e+01 3 1.24775238e+01 5.78656095e+00 7.44879279e+00 | 1.24775238e+01 5.78656095e+00 7.44879279e+00 4 -9.33479574e+00 -1.08691582e+01 -7.07289051e+00 | -9.33479574e+00 -1.08691582e+01 -7.07289051e+00 5 -1.10219434e+01 3.92513865e+01 -1.43192449e+01 | -1.10219434e+01 3.92513865e+01 -1.43192449e+01 6 7.87921534e+00 -3.41687893e+01 1.39433426e+01 | 7.87921534e+00 -3.41687893e+01 1.39433426e+01 7 1.24775238e+01 5.78656095e+00 7.44879279e+00 | 1.24775238e+01 5.78656095e+00 7.44879279e+00 8 -9.33479574e+00 -1.08691582e+01 -7.07289051e+00 | -9.33479574e+00 -1.08691582e+01 -7.07289051e+00 9 -1.10219434e+01 3.92513865e+01 -1.43192449e+01 | -1.10219434e+01 3.92513865e+01 -1.43192449e+01 10 7.87921534e+00 -3.41687893e+01 1.39433426e+01 | 7.87921534e+00 -3.41687893e+01 1.39433426e+01 11 1.24775238e+01 5.78656095e+00 7.44879279e+00 | 1.24775238e+01 5.78656095e+00 7.44879279e+00 12 -9.33479574e+00 -1.08691582e+01 -7.07289051e+00 | -9.33479574e+00 -1.08691582e+01 -7.07289051e+00 13 -1.10219434e+01 3.92513865e+01 -1.43192449e+01 | -1.10219434e+01 3.92513865e+01 -1.43192449e+01 14 7.87921534e+00 -3.41687893e+01 1.39433426e+01 | 7.87921534e+00 -3.41687893e+01 1.39433426e+01 15 1.24775238e+01 5.78656095e+00 7.44879279e+00 | 1.24775238e+01 5.78656095e+00 7.44879279e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Pd, PBC = TFF (Configuration in file "config-NiPd-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)) = 22.92794243283886 2^p V(r_1,...,r_N) = 22.927942432838893 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 1.59286338e+01 -1.91205511e+01 -3.66963047e+01 | 1.59286338e+01 -1.91205511e+01 -3.66963047e+01 1 -8.89292250e+00 2.61161007e+01 -1.84265459e+01 | -8.89292250e+00 2.61161007e+01 -1.84265459e+01 2 -2.33429016e+01 -3.51862064e+01 3.80150751e+01 | -2.33429016e+01 -3.51862064e+01 3.80150751e+01 3 1.63071904e+01 2.81906569e+01 1.71077754e+01 | 1.63071904e+01 2.81906569e+01 1.71077754e+01 4 1.59286338e+01 -1.91205511e+01 -3.66963047e+01 | 1.59286338e+01 -1.91205511e+01 -3.66963047e+01 5 -8.89292250e+00 2.61161007e+01 -1.84265459e+01 | -8.89292250e+00 2.61161007e+01 -1.84265459e+01 6 -2.33429016e+01 -3.51862064e+01 3.80150751e+01 | -2.33429016e+01 -3.51862064e+01 3.80150751e+01 7 1.63071904e+01 2.81906569e+01 1.71077754e+01 | 1.63071904e+01 2.81906569e+01 1.71077754e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Pd, PBC = FTT (Configuration in file "config-NiPd-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)) = 42.85823948010224 2^p V(r_1,...,r_N) = 42.858239480102185 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 -2.89298401e+01 -1.25571097e+01 1.36152490e+01 | -2.89298401e+01 -1.25571097e+01 1.36152490e+01 1 2.45352310e+01 1.53867500e+01 4.00278084e+00 | 2.45352310e+01 1.53867500e+01 4.00278084e+00 2 2.29289573e+01 -1.26462200e+01 -4.98210476e+00 | 2.29289573e+01 -1.26462200e+01 -4.98210476e+00 3 -1.85343482e+01 9.81657973e+00 -1.26359251e+01 | -1.85343482e+01 9.81657973e+00 -1.26359251e+01 4 -2.89298401e+01 -1.25571097e+01 1.36152490e+01 | -2.89298401e+01 -1.25571097e+01 1.36152490e+01 5 2.45352310e+01 1.53867500e+01 4.00278084e+00 | 2.45352310e+01 1.53867500e+01 4.00278084e+00 6 2.29289573e+01 -1.26462200e+01 -4.98210476e+00 | 2.29289573e+01 -1.26462200e+01 -4.98210476e+00 7 -1.85343482e+01 9.81657973e+00 -1.26359251e+01 | -1.85343482e+01 9.81657973e+00 -1.26359251e+01 8 -2.89298401e+01 -1.25571097e+01 1.36152490e+01 | -2.89298401e+01 -1.25571097e+01 1.36152490e+01 9 2.45352310e+01 1.53867500e+01 4.00278084e+00 | 2.45352310e+01 1.53867500e+01 4.00278084e+00 10 2.29289573e+01 -1.26462200e+01 -4.98210476e+00 | 2.29289573e+01 -1.26462200e+01 -4.98210476e+00 11 -1.85343482e+01 9.81657973e+00 -1.26359251e+01 | -1.85343482e+01 9.81657973e+00 -1.26359251e+01 12 -2.89298401e+01 -1.25571097e+01 1.36152490e+01 | -2.89298401e+01 -1.25571097e+01 1.36152490e+01 13 2.45352310e+01 1.53867500e+01 4.00278084e+00 | 2.45352310e+01 1.53867500e+01 4.00278084e+00 14 2.29289573e+01 -1.26462200e+01 -4.98210476e+00 | 2.29289573e+01 -1.26462200e+01 -4.98210476e+00 15 -1.85343482e+01 9.81657973e+00 -1.26359251e+01 | -1.85343482e+01 9.81657973e+00 -1.26359251e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Pd, PBC = FTF (Configuration in file "config-NiPd-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)) = -2.4536778663932814 2^p V(r_1,...,r_N) = -2.453677866393278 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 -9.85096455e+00 1.87835788e+01 -2.41876278e+01 | -9.85096455e+00 1.87835788e+01 -2.41876278e+01 1 1.38949669e+01 -4.53923335e+00 -5.65706656e+00 | 1.38949669e+01 -4.53923335e+00 -5.65706656e+00 2 8.39837292e+00 -3.48067140e+00 4.78703761e+00 | 8.39837292e+00 -3.48067140e+00 4.78703761e+00 3 -1.24423753e+01 -1.07636741e+01 2.50576567e+01 | -1.24423753e+01 -1.07636741e+01 2.50576567e+01 4 -9.85096455e+00 1.87835788e+01 -2.41876278e+01 | -9.85096455e+00 1.87835788e+01 -2.41876278e+01 5 1.38949669e+01 -4.53923335e+00 -5.65706656e+00 | 1.38949669e+01 -4.53923335e+00 -5.65706656e+00 6 8.39837292e+00 -3.48067140e+00 4.78703761e+00 | 8.39837292e+00 -3.48067140e+00 4.78703761e+00 7 -1.24423753e+01 -1.07636741e+01 2.50576567e+01 | -1.24423753e+01 -1.07636741e+01 2.50576567e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Pd, PBC = FFT (Configuration in file "config-NiPd-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)) = 22.882040207161346 2^p V(r_1,...,r_N) = 22.882040207161356 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 -1.40366319e+01 -3.14004892e+01 -1.05152684e+01 | -1.40366319e+01 -3.14004892e+01 -1.05152684e+01 1 7.56866123e+00 3.25014963e+01 2.38888618e+01 | 7.56866123e+00 3.25014963e+01 2.38888618e+01 2 2.80869604e+01 -3.81592298e+01 -2.07844047e+01 | 2.80869604e+01 -3.81592298e+01 -2.07844047e+01 3 -2.16189898e+01 3.70582227e+01 7.41081126e+00 | -2.16189898e+01 3.70582227e+01 7.41081126e+00 4 -1.40366319e+01 -3.14004892e+01 -1.05152684e+01 | -1.40366319e+01 -3.14004892e+01 -1.05152684e+01 5 7.56866123e+00 3.25014963e+01 2.38888618e+01 | 7.56866123e+00 3.25014963e+01 2.38888618e+01 6 2.80869604e+01 -3.81592298e+01 -2.07844047e+01 | 2.80869604e+01 -3.81592298e+01 -2.07844047e+01 7 -2.16189898e+01 3.70582227e+01 7.41081126e+00 | -2.16189898e+01 3.70582227e+01 7.41081126e+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.