!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : EAM_Dynamo_Hepburn_Ackland_FeC__MO_143977152728_004 Supported species : C Fe 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)) = -92.3375761194 2^p V(r_1,...,r_N) = -92.3375761194 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 -8.89742019e+00 -8.91671960e+00 -8.91514368e+00 | -8.89742019e+00 -8.91671960e+00 -8.91514368e+00 1 8.90476019e+00 8.90347825e+00 -8.91216747e+00 | 8.90476019e+00 8.90347825e+00 -8.91216747e+00 2 8.89614258e+00 -8.90425088e+00 8.90315776e+00 | 8.89614258e+00 -8.90425088e+00 8.90315776e+00 3 -8.90348259e+00 8.91749223e+00 8.92415339e+00 | -8.90348259e+00 8.91749223e+00 8.92415339e+00 4 -8.89742019e+00 -8.91671960e+00 -8.91514368e+00 | -8.89742019e+00 -8.91671960e+00 -8.91514368e+00 5 8.90476019e+00 8.90347825e+00 -8.91216747e+00 | 8.90476019e+00 8.90347825e+00 -8.91216747e+00 6 8.89614258e+00 -8.90425088e+00 8.90315776e+00 | 8.89614258e+00 -8.90425088e+00 8.90315776e+00 7 -8.90348259e+00 8.91749223e+00 8.92415339e+00 | -8.90348259e+00 8.91749223e+00 8.92415339e+00 8 -8.89742019e+00 -8.91671960e+00 -8.91514368e+00 | -8.89742019e+00 -8.91671960e+00 -8.91514368e+00 9 8.90476019e+00 8.90347825e+00 -8.91216747e+00 | 8.90476019e+00 8.90347825e+00 -8.91216747e+00 10 8.89614258e+00 -8.90425088e+00 8.90315776e+00 | 8.89614258e+00 -8.90425088e+00 8.90315776e+00 11 -8.90348259e+00 8.91749223e+00 8.92415339e+00 | -8.90348259e+00 8.91749223e+00 8.92415339e+00 12 -8.89742019e+00 -8.91671960e+00 -8.91514368e+00 | -8.89742019e+00 -8.91671960e+00 -8.91514368e+00 13 8.90476019e+00 8.90347825e+00 -8.91216747e+00 | 8.90476019e+00 8.90347825e+00 -8.91216747e+00 14 8.89614258e+00 -8.90425088e+00 8.90315776e+00 | 8.89614258e+00 -8.90425088e+00 8.90315776e+00 15 -8.90348259e+00 8.91749223e+00 8.92415339e+00 | -8.90348259e+00 8.91749223e+00 8.92415339e+00 16 -8.89742019e+00 -8.91671960e+00 -8.91514368e+00 | -8.89742019e+00 -8.91671960e+00 -8.91514368e+00 17 8.90476019e+00 8.90347825e+00 -8.91216747e+00 | 8.90476019e+00 8.90347825e+00 -8.91216747e+00 18 8.89614258e+00 -8.90425088e+00 8.90315776e+00 | 8.89614258e+00 -8.90425088e+00 8.90315776e+00 19 -8.90348259e+00 8.91749223e+00 8.92415339e+00 | -8.90348259e+00 8.91749223e+00 8.92415339e+00 20 -8.89742019e+00 -8.91671960e+00 -8.91514368e+00 | -8.89742019e+00 -8.91671960e+00 -8.91514368e+00 21 8.90476019e+00 8.90347825e+00 -8.91216747e+00 | 8.90476019e+00 8.90347825e+00 -8.91216747e+00 22 8.89614258e+00 -8.90425088e+00 8.90315776e+00 | 8.89614258e+00 -8.90425088e+00 8.90315776e+00 23 -8.90348259e+00 8.91749223e+00 8.92415339e+00 | -8.90348259e+00 8.91749223e+00 8.92415339e+00 24 -8.89742019e+00 -8.91671960e+00 -8.91514368e+00 | -8.89742019e+00 -8.91671960e+00 -8.91514368e+00 25 8.90476019e+00 8.90347825e+00 -8.91216747e+00 | 8.90476019e+00 8.90347825e+00 -8.91216747e+00 26 8.89614258e+00 -8.90425088e+00 8.90315776e+00 | 8.89614258e+00 -8.90425088e+00 8.90315776e+00 27 -8.90348259e+00 8.91749223e+00 8.92415339e+00 | -8.90348259e+00 8.91749223e+00 8.92415339e+00 28 -8.89742019e+00 -8.91671960e+00 -8.91514368e+00 | -8.89742019e+00 -8.91671960e+00 -8.91514368e+00 29 8.90476019e+00 8.90347825e+00 -8.91216747e+00 | 8.90476019e+00 8.90347825e+00 -8.91216747e+00 30 8.89614258e+00 -8.90425088e+00 8.90315776e+00 | 8.89614258e+00 -8.90425088e+00 8.90315776e+00 31 -8.90348259e+00 8.91749223e+00 8.92415339e+00 | -8.90348259e+00 8.91749223e+00 8.92415339e+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)) = -13.6531578157 2^p V(r_1,...,r_N) = -13.6531578157 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 -1.18154453e+00 -1.15115850e+00 -3.87316507e+00 | -1.18154453e+00 -1.15115850e+00 -3.87316507e+00 1 1.01932002e+00 8.72815887e-01 -2.03760947e+00 | 1.01932002e+00 8.72815887e-01 -2.03760947e+00 2 7.02097439e-01 -6.48329412e-01 3.08661879e+00 | 7.02097439e-01 -6.48329412e-01 3.08661879e+00 3 -5.39872933e-01 9.26672026e-01 2.82415576e+00 | -5.39872933e-01 9.26672026e-01 2.82415576e+00 4 -1.18154453e+00 -1.15115850e+00 -3.87316507e+00 | -1.18154453e+00 -1.15115850e+00 -3.87316507e+00 5 1.01932002e+00 8.72815887e-01 -2.03760947e+00 | 1.01932002e+00 8.72815887e-01 -2.03760947e+00 6 7.02097439e-01 -6.48329412e-01 3.08661879e+00 | 7.02097439e-01 -6.48329412e-01 3.08661879e+00 7 -5.39872933e-01 9.26672026e-01 2.82415576e+00 | -5.39872933e-01 9.26672026e-01 2.82415576e+00 8 -1.18154453e+00 -1.15115850e+00 -3.87316507e+00 | -1.18154453e+00 -1.15115850e+00 -3.87316507e+00 9 1.01932002e+00 8.72815887e-01 -2.03760947e+00 | 1.01932002e+00 8.72815887e-01 -2.03760947e+00 10 7.02097439e-01 -6.48329412e-01 3.08661879e+00 | 7.02097439e-01 -6.48329412e-01 3.08661879e+00 11 -5.39872933e-01 9.26672026e-01 2.82415576e+00 | -5.39872933e-01 9.26672026e-01 2.82415576e+00 12 -1.18154453e+00 -1.15115850e+00 -3.87316507e+00 | -1.18154453e+00 -1.15115850e+00 -3.87316507e+00 13 1.01932002e+00 8.72815887e-01 -2.03760947e+00 | 1.01932002e+00 8.72815887e-01 -2.03760947e+00 14 7.02097439e-01 -6.48329412e-01 3.08661879e+00 | 7.02097439e-01 -6.48329412e-01 3.08661879e+00 15 -5.39872933e-01 9.26672026e-01 2.82415576e+00 | -5.39872933e-01 9.26672026e-01 2.82415576e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -14.1196929252 2^p V(r_1,...,r_N) = -14.1196929252 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 -3.38337405e-01 -3.22612464e+00 2.78915629e-01 | -3.38337405e-01 -3.22612464e+00 2.78915629e-01 1 -2.52375380e-01 2.89561929e+00 3.13613986e-01 | -2.52375380e-01 2.89561929e+00 3.13613986e-01 2 -4.17106955e-01 -1.74292823e+00 -4.41065897e-01 | -4.17106955e-01 -1.74292823e+00 -4.41065897e-01 3 1.00781974e+00 2.07343358e+00 -1.51463719e-01 | 1.00781974e+00 2.07343358e+00 -1.51463719e-01 4 -3.38337405e-01 -3.22612464e+00 2.78915629e-01 | -3.38337405e-01 -3.22612464e+00 2.78915629e-01 5 -2.52375380e-01 2.89561929e+00 3.13613986e-01 | -2.52375380e-01 2.89561929e+00 3.13613986e-01 6 -4.17106955e-01 -1.74292823e+00 -4.41065897e-01 | -4.17106955e-01 -1.74292823e+00 -4.41065897e-01 7 1.00781974e+00 2.07343358e+00 -1.51463719e-01 | 1.00781974e+00 2.07343358e+00 -1.51463719e-01 8 -3.38337405e-01 -3.22612464e+00 2.78915629e-01 | -3.38337405e-01 -3.22612464e+00 2.78915629e-01 9 -2.52375380e-01 2.89561929e+00 3.13613986e-01 | -2.52375380e-01 2.89561929e+00 3.13613986e-01 10 -4.17106955e-01 -1.74292823e+00 -4.41065897e-01 | -4.17106955e-01 -1.74292823e+00 -4.41065897e-01 11 1.00781974e+00 2.07343358e+00 -1.51463719e-01 | 1.00781974e+00 2.07343358e+00 -1.51463719e-01 12 -3.38337405e-01 -3.22612464e+00 2.78915629e-01 | -3.38337405e-01 -3.22612464e+00 2.78915629e-01 13 -2.52375380e-01 2.89561929e+00 3.13613986e-01 | -2.52375380e-01 2.89561929e+00 3.13613986e-01 14 -4.17106955e-01 -1.74292823e+00 -4.41065897e-01 | -4.17106955e-01 -1.74292823e+00 -4.41065897e-01 15 1.00781974e+00 2.07343358e+00 -1.51463719e-01 | 1.00781974e+00 2.07343358e+00 -1.51463719e-01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -12.3722899623 2^p V(r_1,...,r_N) = -12.3722899623 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 -9.72037185e+00 -3.04014344e+00 -1.69649942e+01 | -9.72037185e+00 -3.04014344e+00 -1.69649942e+01 1 -2.86751154e-01 1.55567566e+00 -2.46736314e+00 | -2.86751154e-01 1.55567566e+00 -2.46736314e+00 2 9.57579034e+00 4.20287672e-01 1.79616890e+01 | 9.57579034e+00 4.20287672e-01 1.79616890e+01 3 4.31332660e-01 1.06418011e+00 1.47066833e+00 | 4.31332660e-01 1.06418011e+00 1.47066833e+00 4 -9.72037185e+00 -3.04014344e+00 -1.69649942e+01 | -9.72037185e+00 -3.04014344e+00 -1.69649942e+01 5 -2.86751154e-01 1.55567566e+00 -2.46736314e+00 | -2.86751154e-01 1.55567566e+00 -2.46736314e+00 6 9.57579034e+00 4.20287672e-01 1.79616890e+01 | 9.57579034e+00 4.20287672e-01 1.79616890e+01 7 4.31332660e-01 1.06418011e+00 1.47066833e+00 | 4.31332660e-01 1.06418011e+00 1.47066833e+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)) = -16.2192525198 2^p V(r_1,...,r_N) = -16.2192525198 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 5.34402604e+00 7.19990070e+00 1.77320617e+00 | 5.34402604e+00 7.19990070e+00 1.77320617e+00 1 -7.85475146e+00 -8.53646549e+00 5.31975013e+00 | -7.85475146e+00 -8.53646549e+00 5.31975013e+00 2 1.80460272e+00 2.40671028e+00 -2.49808624e+00 | 1.80460272e+00 2.40671028e+00 -2.49808624e+00 3 7.06122690e-01 -1.07014549e+00 -4.59487006e+00 | 7.06122690e-01 -1.07014549e+00 -4.59487006e+00 4 5.34402604e+00 7.19990070e+00 1.77320617e+00 | 5.34402604e+00 7.19990070e+00 1.77320617e+00 5 -7.85475146e+00 -8.53646549e+00 5.31975013e+00 | -7.85475146e+00 -8.53646549e+00 5.31975013e+00 6 1.80460272e+00 2.40671028e+00 -2.49808624e+00 | 1.80460272e+00 2.40671028e+00 -2.49808624e+00 7 7.06122690e-01 -1.07014549e+00 -4.59487006e+00 | 7.06122690e-01 -1.07014549e+00 -4.59487006e+00 8 5.34402604e+00 7.19990070e+00 1.77320617e+00 | 5.34402604e+00 7.19990070e+00 1.77320617e+00 9 -7.85475146e+00 -8.53646549e+00 5.31975013e+00 | -7.85475146e+00 -8.53646549e+00 5.31975013e+00 10 1.80460272e+00 2.40671028e+00 -2.49808624e+00 | 1.80460272e+00 2.40671028e+00 -2.49808624e+00 11 7.06122690e-01 -1.07014549e+00 -4.59487006e+00 | 7.06122690e-01 -1.07014549e+00 -4.59487006e+00 12 5.34402604e+00 7.19990070e+00 1.77320617e+00 | 5.34402604e+00 7.19990070e+00 1.77320617e+00 13 -7.85475146e+00 -8.53646549e+00 5.31975013e+00 | -7.85475146e+00 -8.53646549e+00 5.31975013e+00 14 1.80460272e+00 2.40671028e+00 -2.49808624e+00 | 1.80460272e+00 2.40671028e+00 -2.49808624e+00 15 7.06122690e-01 -1.07014549e+00 -4.59487006e+00 | 7.06122690e-01 -1.07014549e+00 -4.59487006e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -12.8976269029 2^p V(r_1,...,r_N) = -12.8976269029 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 -2.51758700e+00 -2.11964815e-01 -2.27697764e+00 | -2.51758700e+00 -2.11964815e-01 -2.27697764e+00 1 2.37648790e+00 4.85640930e-02 -2.06361456e+00 | 2.37648790e+00 4.85640930e-02 -2.06361456e+00 2 1.70873691e+00 5.74612481e-01 2.05241632e+00 | 1.70873691e+00 5.74612481e-01 2.05241632e+00 3 -1.56763781e+00 -4.11211760e-01 2.28817588e+00 | -1.56763781e+00 -4.11211760e-01 2.28817588e+00 4 -2.51758700e+00 -2.11964815e-01 -2.27697764e+00 | -2.51758700e+00 -2.11964815e-01 -2.27697764e+00 5 2.37648790e+00 4.85640930e-02 -2.06361456e+00 | 2.37648790e+00 4.85640930e-02 -2.06361456e+00 6 1.70873691e+00 5.74612481e-01 2.05241632e+00 | 1.70873691e+00 5.74612481e-01 2.05241632e+00 7 -1.56763781e+00 -4.11211760e-01 2.28817588e+00 | -1.56763781e+00 -4.11211760e-01 2.28817588e+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)) = -15.1946842579 2^p V(r_1,...,r_N) = -15.1946842579 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 -2.36534310e+00 -2.06967994e+00 6.23688945e-02 | -2.36534310e+00 -2.06967994e+00 6.23688945e-02 1 2.16407694e+00 1.68580622e+00 -5.60161807e-01 | 2.16407694e+00 1.68580622e+00 -5.60161807e-01 2 1.86539782e+00 -1.75481140e+00 3.27574871e-01 | 1.86539782e+00 -1.75481140e+00 3.27574871e-01 3 -1.66413166e+00 2.13868513e+00 1.70218041e-01 | -1.66413166e+00 2.13868513e+00 1.70218041e-01 4 -2.36534310e+00 -2.06967994e+00 6.23688945e-02 | -2.36534310e+00 -2.06967994e+00 6.23688945e-02 5 2.16407694e+00 1.68580622e+00 -5.60161807e-01 | 2.16407694e+00 1.68580622e+00 -5.60161807e-01 6 1.86539782e+00 -1.75481140e+00 3.27574871e-01 | 1.86539782e+00 -1.75481140e+00 3.27574871e-01 7 -1.66413166e+00 2.13868513e+00 1.70218041e-01 | -1.66413166e+00 2.13868513e+00 1.70218041e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTT (Configuration in file "config-Fe-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)) = 3316.2752819 2^p V(r_1,...,r_N) = 3316.2752819 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 -6.30821483e+02 -4.83289569e+02 -5.30747955e+02 | -6.30821483e+02 -4.83289569e+02 -5.30747955e+02 1 3.92736729e+02 2.88809571e+02 -3.51139855e+02 | 3.92736729e+02 2.88809571e+02 -3.51139855e+02 2 5.32812402e+02 -4.09076893e+02 2.43825603e+02 | 5.32812402e+02 -4.09076893e+02 2.43825603e+02 3 -2.94727648e+02 6.03556891e+02 6.38062208e+02 | -2.94727648e+02 6.03556891e+02 6.38062208e+02 4 -6.30821483e+02 -4.83289569e+02 -5.30747955e+02 | -6.30821483e+02 -4.83289569e+02 -5.30747955e+02 5 3.92736729e+02 2.88809571e+02 -3.51139855e+02 | 3.92736729e+02 2.88809571e+02 -3.51139855e+02 6 5.32812402e+02 -4.09076893e+02 2.43825603e+02 | 5.32812402e+02 -4.09076893e+02 2.43825603e+02 7 -2.94727648e+02 6.03556891e+02 6.38062208e+02 | -2.94727648e+02 6.03556891e+02 6.38062208e+02 8 -6.30821483e+02 -4.83289569e+02 -5.30747955e+02 | -6.30821483e+02 -4.83289569e+02 -5.30747955e+02 9 3.92736729e+02 2.88809571e+02 -3.51139855e+02 | 3.92736729e+02 2.88809571e+02 -3.51139855e+02 10 5.32812402e+02 -4.09076893e+02 2.43825603e+02 | 5.32812402e+02 -4.09076893e+02 2.43825603e+02 11 -2.94727648e+02 6.03556891e+02 6.38062208e+02 | -2.94727648e+02 6.03556891e+02 6.38062208e+02 12 -6.30821483e+02 -4.83289569e+02 -5.30747955e+02 | -6.30821483e+02 -4.83289569e+02 -5.30747955e+02 13 3.92736729e+02 2.88809571e+02 -3.51139855e+02 | 3.92736729e+02 2.88809571e+02 -3.51139855e+02 14 5.32812402e+02 -4.09076893e+02 2.43825603e+02 | 5.32812402e+02 -4.09076893e+02 2.43825603e+02 15 -2.94727648e+02 6.03556891e+02 6.38062208e+02 | -2.94727648e+02 6.03556891e+02 6.38062208e+02 16 -6.30821483e+02 -4.83289569e+02 -5.30747955e+02 | -6.30821483e+02 -4.83289569e+02 -5.30747955e+02 17 3.92736729e+02 2.88809571e+02 -3.51139855e+02 | 3.92736729e+02 2.88809571e+02 -3.51139855e+02 18 5.32812402e+02 -4.09076893e+02 2.43825603e+02 | 5.32812402e+02 -4.09076893e+02 2.43825603e+02 19 -2.94727648e+02 6.03556891e+02 6.38062208e+02 | -2.94727648e+02 6.03556891e+02 6.38062208e+02 20 -6.30821483e+02 -4.83289569e+02 -5.30747955e+02 | -6.30821483e+02 -4.83289569e+02 -5.30747955e+02 21 3.92736729e+02 2.88809571e+02 -3.51139855e+02 | 3.92736729e+02 2.88809571e+02 -3.51139855e+02 22 5.32812402e+02 -4.09076893e+02 2.43825603e+02 | 5.32812402e+02 -4.09076893e+02 2.43825603e+02 23 -2.94727648e+02 6.03556891e+02 6.38062208e+02 | -2.94727648e+02 6.03556891e+02 6.38062208e+02 24 -6.30821483e+02 -4.83289569e+02 -5.30747955e+02 | -6.30821483e+02 -4.83289569e+02 -5.30747955e+02 25 3.92736729e+02 2.88809571e+02 -3.51139855e+02 | 3.92736729e+02 2.88809571e+02 -3.51139855e+02 26 5.32812402e+02 -4.09076893e+02 2.43825603e+02 | 5.32812402e+02 -4.09076893e+02 2.43825603e+02 27 -2.94727648e+02 6.03556891e+02 6.38062208e+02 | -2.94727648e+02 6.03556891e+02 6.38062208e+02 28 -6.30821483e+02 -4.83289569e+02 -5.30747955e+02 | -6.30821483e+02 -4.83289569e+02 -5.30747955e+02 29 3.92736729e+02 2.88809571e+02 -3.51139855e+02 | 3.92736729e+02 2.88809571e+02 -3.51139855e+02 30 5.32812402e+02 -4.09076893e+02 2.43825603e+02 | 5.32812402e+02 -4.09076893e+02 2.43825603e+02 31 -2.94727648e+02 6.03556891e+02 6.38062208e+02 | -2.94727648e+02 6.03556891e+02 6.38062208e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTF (Configuration in file "config-Fe-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)) = 3.63804981945 2^p V(r_1,...,r_N) = 3.63804981945 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 2.04661464e+01 -1.85071981e+01 -8.63920172e+00 | 2.04661464e+01 -1.85071981e+01 -8.63920172e+00 1 -2.28748960e+01 1.76775146e+01 -6.84807154e+00 | -2.28748960e+01 1.76775146e+01 -6.84807154e+00 2 -1.97951185e+01 1.60851386e+01 5.43888127e+00 | -1.97951185e+01 1.60851386e+01 5.43888127e+00 3 2.22038681e+01 -1.52554551e+01 1.00483920e+01 | 2.22038681e+01 -1.52554551e+01 1.00483920e+01 4 2.04661464e+01 -1.85071981e+01 -8.63920172e+00 | 2.04661464e+01 -1.85071981e+01 -8.63920172e+00 5 -2.28748960e+01 1.76775146e+01 -6.84807154e+00 | -2.28748960e+01 1.76775146e+01 -6.84807154e+00 6 -1.97951185e+01 1.60851386e+01 5.43888127e+00 | -1.97951185e+01 1.60851386e+01 5.43888127e+00 7 2.22038681e+01 -1.52554551e+01 1.00483920e+01 | 2.22038681e+01 -1.52554551e+01 1.00483920e+01 8 2.04661464e+01 -1.85071981e+01 -8.63920172e+00 | 2.04661464e+01 -1.85071981e+01 -8.63920172e+00 9 -2.28748960e+01 1.76775146e+01 -6.84807154e+00 | -2.28748960e+01 1.76775146e+01 -6.84807154e+00 10 -1.97951185e+01 1.60851386e+01 5.43888127e+00 | -1.97951185e+01 1.60851386e+01 5.43888127e+00 11 2.22038681e+01 -1.52554551e+01 1.00483920e+01 | 2.22038681e+01 -1.52554551e+01 1.00483920e+01 12 2.04661464e+01 -1.85071981e+01 -8.63920172e+00 | 2.04661464e+01 -1.85071981e+01 -8.63920172e+00 13 -2.28748960e+01 1.76775146e+01 -6.84807154e+00 | -2.28748960e+01 1.76775146e+01 -6.84807154e+00 14 -1.97951185e+01 1.60851386e+01 5.43888127e+00 | -1.97951185e+01 1.60851386e+01 5.43888127e+00 15 2.22038681e+01 -1.52554551e+01 1.00483920e+01 | 2.22038681e+01 -1.52554551e+01 1.00483920e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFT (Configuration in file "config-Fe-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)) = -23.6585241635 2^p V(r_1,...,r_N) = -23.6585241635 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 -1.82707353e+00 -5.30915973e+00 -2.69427296e+00 | -1.82707353e+00 -5.30915973e+00 -2.69427296e+00 1 -4.24409546e+00 5.42155590e+00 7.02938234e+00 | -4.24409546e+00 5.42155590e+00 7.02938234e+00 2 1.15480487e+01 -1.43539551e+01 -1.84006168e-01 | 1.15480487e+01 -1.43539551e+01 -1.84006168e-01 3 -5.47687971e+00 1.42415589e+01 -4.15110321e+00 | -5.47687971e+00 1.42415589e+01 -4.15110321e+00 4 -1.82707353e+00 -5.30915973e+00 -2.69427296e+00 | -1.82707353e+00 -5.30915973e+00 -2.69427296e+00 5 -4.24409546e+00 5.42155590e+00 7.02938234e+00 | -4.24409546e+00 5.42155590e+00 7.02938234e+00 6 1.15480487e+01 -1.43539551e+01 -1.84006168e-01 | 1.15480487e+01 -1.43539551e+01 -1.84006168e-01 7 -5.47687971e+00 1.42415589e+01 -4.15110321e+00 | -5.47687971e+00 1.42415589e+01 -4.15110321e+00 8 -1.82707353e+00 -5.30915973e+00 -2.69427296e+00 | -1.82707353e+00 -5.30915973e+00 -2.69427296e+00 9 -4.24409546e+00 5.42155590e+00 7.02938234e+00 | -4.24409546e+00 5.42155590e+00 7.02938234e+00 10 1.15480487e+01 -1.43539551e+01 -1.84006168e-01 | 1.15480487e+01 -1.43539551e+01 -1.84006168e-01 11 -5.47687971e+00 1.42415589e+01 -4.15110321e+00 | -5.47687971e+00 1.42415589e+01 -4.15110321e+00 12 -1.82707353e+00 -5.30915973e+00 -2.69427296e+00 | -1.82707353e+00 -5.30915973e+00 -2.69427296e+00 13 -4.24409546e+00 5.42155590e+00 7.02938234e+00 | -4.24409546e+00 5.42155590e+00 7.02938234e+00 14 1.15480487e+01 -1.43539551e+01 -1.84006168e-01 | 1.15480487e+01 -1.43539551e+01 -1.84006168e-01 15 -5.47687971e+00 1.42415589e+01 -4.15110321e+00 | -5.47687971e+00 1.42415589e+01 -4.15110321e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFF (Configuration in file "config-Fe-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)) = -13.3196208934 2^p V(r_1,...,r_N) = -13.3196208934 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 4.76985803e+00 -3.90241149e+00 -7.88986534e+00 | 4.76985803e+00 -3.90241149e+00 -7.88986534e+00 1 -2.49634308e+00 5.53367972e+00 -3.84924616e+00 | -2.49634308e+00 5.53367972e+00 -3.84924616e+00 2 -4.18423541e+00 -8.92428194e+00 5.68196106e+00 | -4.18423541e+00 -8.92428194e+00 5.68196106e+00 3 1.91072046e+00 7.29301371e+00 6.05715044e+00 | 1.91072046e+00 7.29301371e+00 6.05715044e+00 4 4.76985803e+00 -3.90241149e+00 -7.88986534e+00 | 4.76985803e+00 -3.90241149e+00 -7.88986534e+00 5 -2.49634308e+00 5.53367972e+00 -3.84924616e+00 | -2.49634308e+00 5.53367972e+00 -3.84924616e+00 6 -4.18423541e+00 -8.92428194e+00 5.68196106e+00 | -4.18423541e+00 -8.92428194e+00 5.68196106e+00 7 1.91072046e+00 7.29301371e+00 6.05715044e+00 | 1.91072046e+00 7.29301371e+00 6.05715044e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTT (Configuration in file "config-Fe-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)) = 13.1418766104 2^p V(r_1,...,r_N) = 13.1418766104 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 -1.01839042e+01 4.81608646e+00 -7.25419543e+00 | -1.01839042e+01 4.81608646e+00 -7.25419543e+00 1 1.39482559e+00 3.88398178e+01 3.40026860e+01 | 1.39482559e+00 3.88398178e+01 3.40026860e+01 2 1.40122536e+01 -3.81694807e+01 -3.66796674e+01 | 1.40122536e+01 -3.81694807e+01 -3.66796674e+01 3 -5.22317504e+00 -5.48642353e+00 9.93117685e+00 | -5.22317504e+00 -5.48642353e+00 9.93117685e+00 4 -1.01839042e+01 4.81608646e+00 -7.25419543e+00 | -1.01839042e+01 4.81608646e+00 -7.25419543e+00 5 1.39482559e+00 3.88398178e+01 3.40026860e+01 | 1.39482559e+00 3.88398178e+01 3.40026860e+01 6 1.40122536e+01 -3.81694807e+01 -3.66796674e+01 | 1.40122536e+01 -3.81694807e+01 -3.66796674e+01 7 -5.22317504e+00 -5.48642353e+00 9.93117685e+00 | -5.22317504e+00 -5.48642353e+00 9.93117685e+00 8 -1.01839042e+01 4.81608646e+00 -7.25419543e+00 | -1.01839042e+01 4.81608646e+00 -7.25419543e+00 9 1.39482559e+00 3.88398178e+01 3.40026860e+01 | 1.39482559e+00 3.88398178e+01 3.40026860e+01 10 1.40122536e+01 -3.81694807e+01 -3.66796674e+01 | 1.40122536e+01 -3.81694807e+01 -3.66796674e+01 11 -5.22317504e+00 -5.48642353e+00 9.93117685e+00 | -5.22317504e+00 -5.48642353e+00 9.93117685e+00 12 -1.01839042e+01 4.81608646e+00 -7.25419543e+00 | -1.01839042e+01 4.81608646e+00 -7.25419543e+00 13 1.39482559e+00 3.88398178e+01 3.40026860e+01 | 1.39482559e+00 3.88398178e+01 3.40026860e+01 14 1.40122536e+01 -3.81694807e+01 -3.66796674e+01 | 1.40122536e+01 -3.81694807e+01 -3.66796674e+01 15 -5.22317504e+00 -5.48642353e+00 9.93117685e+00 | -5.22317504e+00 -5.48642353e+00 9.93117685e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTF (Configuration in file "config-Fe-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)) = -13.9542556049 2^p V(r_1,...,r_N) = -13.9542556049 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 -4.94025217e+00 -5.67048069e+00 -1.02328043e+01 | -4.94025217e+00 -5.67048069e+00 -1.02328043e+01 1 1.72745599e+00 1.18765772e+00 -4.03130495e+00 | 1.72745599e+00 1.18765772e+00 -4.03130495e+00 2 6.59176939e+00 -3.48577074e+00 4.20092716e+00 | 6.59176939e+00 -3.48577074e+00 4.20092716e+00 3 -3.37897321e+00 7.96859370e+00 1.00631821e+01 | -3.37897321e+00 7.96859370e+00 1.00631821e+01 4 -4.94025217e+00 -5.67048069e+00 -1.02328043e+01 | -4.94025217e+00 -5.67048069e+00 -1.02328043e+01 5 1.72745599e+00 1.18765772e+00 -4.03130495e+00 | 1.72745599e+00 1.18765772e+00 -4.03130495e+00 6 6.59176939e+00 -3.48577074e+00 4.20092716e+00 | 6.59176939e+00 -3.48577074e+00 4.20092716e+00 7 -3.37897321e+00 7.96859370e+00 1.00631821e+01 | -3.37897321e+00 7.96859370e+00 1.00631821e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FFT (Configuration in file "config-Fe-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)) = -19.9046732104 2^p V(r_1,...,r_N) = -19.9046732104 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 -1.06568074e+00 -4.55812375e+00 2.93082058e+00 | -1.06568074e+00 -4.55812375e+00 2.93082058e+00 1 2.26063967e+00 1.67127950e+00 1.56474097e+00 | 2.26063967e+00 1.67127950e+00 1.56474097e+00 2 1.20148206e+00 -1.80251783e+00 -3.28341020e-01 | 1.20148206e+00 -1.80251783e+00 -3.28341020e-01 3 -2.39644100e+00 4.68936209e+00 -4.16722053e+00 | -2.39644100e+00 4.68936209e+00 -4.16722053e+00 4 -1.06568074e+00 -4.55812375e+00 2.93082058e+00 | -1.06568074e+00 -4.55812375e+00 2.93082058e+00 5 2.26063967e+00 1.67127950e+00 1.56474097e+00 | 2.26063967e+00 1.67127950e+00 1.56474097e+00 6 1.20148206e+00 -1.80251783e+00 -3.28341020e-01 | 1.20148206e+00 -1.80251783e+00 -3.28341020e-01 7 -2.39644100e+00 4.68936209e+00 -4.16722053e+00 | -2.39644100e+00 4.68936209e+00 -4.16722053e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = TTT (Configuration in file "config-CFe-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)) = -25.4936490365 2^p V(r_1,...,r_N) = -25.4936490365 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 -2.64489675e+01 -4.21638546e+01 -2.26249949e+01 | -2.64489675e+01 -4.21638546e+01 -2.26249949e+01 1 2.73522501e+01 -1.61395938e+02 1.68604731e+02 | 2.73522501e+01 -1.61395938e+02 1.68604731e+02 2 1.50829426e+01 1.80375655e+02 -1.77022962e+02 | 1.50829426e+01 1.80375655e+02 -1.77022962e+02 3 -1.59862252e+01 2.31841380e+01 3.10432257e+01 | -1.59862252e+01 2.31841380e+01 3.10432257e+01 4 -2.64489675e+01 -4.21638546e+01 -2.26249949e+01 | -2.64489675e+01 -4.21638546e+01 -2.26249949e+01 5 2.73522501e+01 -1.61395938e+02 1.68604731e+02 | 2.73522501e+01 -1.61395938e+02 1.68604731e+02 6 1.50829426e+01 1.80375655e+02 -1.77022962e+02 | 1.50829426e+01 1.80375655e+02 -1.77022962e+02 7 -1.59862252e+01 2.31841380e+01 3.10432257e+01 | -1.59862252e+01 2.31841380e+01 3.10432257e+01 8 -2.64489675e+01 -4.21638546e+01 -2.26249949e+01 | -2.64489675e+01 -4.21638546e+01 -2.26249949e+01 9 2.73522501e+01 -1.61395938e+02 1.68604731e+02 | 2.73522501e+01 -1.61395938e+02 1.68604731e+02 10 1.50829426e+01 1.80375655e+02 -1.77022962e+02 | 1.50829426e+01 1.80375655e+02 -1.77022962e+02 11 -1.59862252e+01 2.31841380e+01 3.10432257e+01 | -1.59862252e+01 2.31841380e+01 3.10432257e+01 12 -2.64489675e+01 -4.21638546e+01 -2.26249949e+01 | -2.64489675e+01 -4.21638546e+01 -2.26249949e+01 13 2.73522501e+01 -1.61395938e+02 1.68604731e+02 | 2.73522501e+01 -1.61395938e+02 1.68604731e+02 14 1.50829426e+01 1.80375655e+02 -1.77022962e+02 | 1.50829426e+01 1.80375655e+02 -1.77022962e+02 15 -1.59862252e+01 2.31841380e+01 3.10432257e+01 | -1.59862252e+01 2.31841380e+01 3.10432257e+01 16 -2.64489675e+01 -4.21638546e+01 -2.26249949e+01 | -2.64489675e+01 -4.21638546e+01 -2.26249949e+01 17 2.73522501e+01 -1.61395938e+02 1.68604731e+02 | 2.73522501e+01 -1.61395938e+02 1.68604731e+02 18 1.50829426e+01 1.80375655e+02 -1.77022962e+02 | 1.50829426e+01 1.80375655e+02 -1.77022962e+02 19 -1.59862252e+01 2.31841380e+01 3.10432257e+01 | -1.59862252e+01 2.31841380e+01 3.10432257e+01 20 -2.64489675e+01 -4.21638546e+01 -2.26249949e+01 | -2.64489675e+01 -4.21638546e+01 -2.26249949e+01 21 2.73522501e+01 -1.61395938e+02 1.68604731e+02 | 2.73522501e+01 -1.61395938e+02 1.68604731e+02 22 1.50829426e+01 1.80375655e+02 -1.77022962e+02 | 1.50829426e+01 1.80375655e+02 -1.77022962e+02 23 -1.59862252e+01 2.31841380e+01 3.10432257e+01 | -1.59862252e+01 2.31841380e+01 3.10432257e+01 24 -2.64489675e+01 -4.21638546e+01 -2.26249949e+01 | -2.64489675e+01 -4.21638546e+01 -2.26249949e+01 25 2.73522501e+01 -1.61395938e+02 1.68604731e+02 | 2.73522501e+01 -1.61395938e+02 1.68604731e+02 26 1.50829426e+01 1.80375655e+02 -1.77022962e+02 | 1.50829426e+01 1.80375655e+02 -1.77022962e+02 27 -1.59862252e+01 2.31841380e+01 3.10432257e+01 | -1.59862252e+01 2.31841380e+01 3.10432257e+01 28 -2.64489675e+01 -4.21638546e+01 -2.26249949e+01 | -2.64489675e+01 -4.21638546e+01 -2.26249949e+01 29 2.73522501e+01 -1.61395938e+02 1.68604731e+02 | 2.73522501e+01 -1.61395938e+02 1.68604731e+02 30 1.50829426e+01 1.80375655e+02 -1.77022962e+02 | 1.50829426e+01 1.80375655e+02 -1.77022962e+02 31 -1.59862252e+01 2.31841380e+01 3.10432257e+01 | -1.59862252e+01 2.31841380e+01 3.10432257e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = TTF (Configuration in file "config-CFe-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)) = -30.1458412996 2^p V(r_1,...,r_N) = -30.1458412996 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 5.93273514e-03 -1.05630945e+01 -2.65486078e+00 | 5.93273514e-03 -1.05630945e+01 -2.65486078e+00 1 1.56351167e+02 5.76756194e+00 1.83183450e+02 | 1.56351167e+02 5.76756194e+00 1.83183450e+02 2 2.57909626e+00 4.34896608e+01 -6.12358689e+01 | 2.57909626e+00 4.34896608e+01 -6.12358689e+01 3 -1.58936196e+02 -3.86941283e+01 -1.19292720e+02 | -1.58936196e+02 -3.86941283e+01 -1.19292720e+02 4 5.93273514e-03 -1.05630945e+01 -2.65486078e+00 | 5.93273514e-03 -1.05630945e+01 -2.65486078e+00 5 1.56351167e+02 5.76756194e+00 1.83183450e+02 | 1.56351167e+02 5.76756194e+00 1.83183450e+02 6 2.57909626e+00 4.34896608e+01 -6.12358689e+01 | 2.57909626e+00 4.34896608e+01 -6.12358689e+01 7 -1.58936196e+02 -3.86941283e+01 -1.19292720e+02 | -1.58936196e+02 -3.86941283e+01 -1.19292720e+02 8 5.93273514e-03 -1.05630945e+01 -2.65486078e+00 | 5.93273514e-03 -1.05630945e+01 -2.65486078e+00 9 1.56351167e+02 5.76756194e+00 1.83183450e+02 | 1.56351167e+02 5.76756194e+00 1.83183450e+02 10 2.57909626e+00 4.34896608e+01 -6.12358689e+01 | 2.57909626e+00 4.34896608e+01 -6.12358689e+01 11 -1.58936196e+02 -3.86941283e+01 -1.19292720e+02 | -1.58936196e+02 -3.86941283e+01 -1.19292720e+02 12 5.93273514e-03 -1.05630945e+01 -2.65486078e+00 | 5.93273514e-03 -1.05630945e+01 -2.65486078e+00 13 1.56351167e+02 5.76756194e+00 1.83183450e+02 | 1.56351167e+02 5.76756194e+00 1.83183450e+02 14 2.57909626e+00 4.34896608e+01 -6.12358689e+01 | 2.57909626e+00 4.34896608e+01 -6.12358689e+01 15 -1.58936196e+02 -3.86941283e+01 -1.19292720e+02 | -1.58936196e+02 -3.86941283e+01 -1.19292720e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = TFT (Configuration in file "config-CFe-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)) = -47.78737342 2^p V(r_1,...,r_N) = -47.78737342 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 1.71306478e+00 -1.30816536e+00 -7.22733181e+00 | 1.71306478e+00 -1.30816536e+00 -7.22733181e+00 1 -3.44138053e-01 1.15402339e+00 8.86304911e-01 | -3.44138053e-01 1.15402339e+00 8.86304911e-01 2 -2.64803256e+00 1.40567599e-01 8.17536558e+00 | -2.64803256e+00 1.40567599e-01 8.17536558e+00 3 1.27910583e+00 1.35743689e-02 -1.83433868e+00 | 1.27910583e+00 1.35743689e-02 -1.83433868e+00 4 1.71306478e+00 -1.30816536e+00 -7.22733181e+00 | 1.71306478e+00 -1.30816536e+00 -7.22733181e+00 5 -3.44138053e-01 1.15402339e+00 8.86304911e-01 | -3.44138053e-01 1.15402339e+00 8.86304911e-01 6 -2.64803256e+00 1.40567599e-01 8.17536558e+00 | -2.64803256e+00 1.40567599e-01 8.17536558e+00 7 1.27910583e+00 1.35743689e-02 -1.83433868e+00 | 1.27910583e+00 1.35743689e-02 -1.83433868e+00 8 1.71306478e+00 -1.30816536e+00 -7.22733181e+00 | 1.71306478e+00 -1.30816536e+00 -7.22733181e+00 9 -3.44138053e-01 1.15402339e+00 8.86304911e-01 | -3.44138053e-01 1.15402339e+00 8.86304911e-01 10 -2.64803256e+00 1.40567599e-01 8.17536558e+00 | -2.64803256e+00 1.40567599e-01 8.17536558e+00 11 1.27910583e+00 1.35743689e-02 -1.83433868e+00 | 1.27910583e+00 1.35743689e-02 -1.83433868e+00 12 1.71306478e+00 -1.30816536e+00 -7.22733181e+00 | 1.71306478e+00 -1.30816536e+00 -7.22733181e+00 13 -3.44138053e-01 1.15402339e+00 8.86304911e-01 | -3.44138053e-01 1.15402339e+00 8.86304911e-01 14 -2.64803256e+00 1.40567599e-01 8.17536558e+00 | -2.64803256e+00 1.40567599e-01 8.17536558e+00 15 1.27910583e+00 1.35743689e-02 -1.83433868e+00 | 1.27910583e+00 1.35743689e-02 -1.83433868e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = TFF (Configuration in file "config-CFe-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)) = -19.2217941189 2^p V(r_1,...,r_N) = -19.2217941189 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 -5.90161721e+00 -3.87936976e+00 -5.67453522e+00 | -5.90161721e+00 -3.87936976e+00 -5.67453522e+00 1 1.35718626e+01 5.49484404e+00 -1.57900162e+01 | 1.35718626e+01 5.49484404e+00 -1.57900162e+01 2 2.33815523e+01 -2.02376261e+01 1.02717890e+01 | 2.33815523e+01 -2.02376261e+01 1.02717890e+01 3 -3.10517976e+01 1.86221519e+01 1.11927624e+01 | -3.10517976e+01 1.86221519e+01 1.11927624e+01 4 -5.90161721e+00 -3.87936976e+00 -5.67453522e+00 | -5.90161721e+00 -3.87936976e+00 -5.67453522e+00 5 1.35718626e+01 5.49484404e+00 -1.57900162e+01 | 1.35718626e+01 5.49484404e+00 -1.57900162e+01 6 2.33815523e+01 -2.02376261e+01 1.02717890e+01 | 2.33815523e+01 -2.02376261e+01 1.02717890e+01 7 -3.10517976e+01 1.86221519e+01 1.11927624e+01 | -3.10517976e+01 1.86221519e+01 1.11927624e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = FTT (Configuration in file "config-CFe-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)) = -38.9543626832 2^p V(r_1,...,r_N) = -38.9543626832 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 6.14494745e-01 -2.78530763e+00 4.58019961e+00 | 6.14494745e-01 -2.78530763e+00 4.58019961e+00 1 2.58411130e+00 -2.31835925e+00 -2.02158733e+00 | 2.58411130e+00 -2.31835925e+00 -2.02158733e+00 2 1.84203527e+00 1.18085332e+00 1.17849714e+00 | 1.84203527e+00 1.18085332e+00 1.17849714e+00 3 -5.04064132e+00 3.92281356e+00 -3.73710943e+00 | -5.04064132e+00 3.92281356e+00 -3.73710943e+00 4 6.14494745e-01 -2.78530763e+00 4.58019961e+00 | 6.14494745e-01 -2.78530763e+00 4.58019961e+00 5 2.58411130e+00 -2.31835925e+00 -2.02158733e+00 | 2.58411130e+00 -2.31835925e+00 -2.02158733e+00 6 1.84203527e+00 1.18085332e+00 1.17849714e+00 | 1.84203527e+00 1.18085332e+00 1.17849714e+00 7 -5.04064132e+00 3.92281356e+00 -3.73710943e+00 | -5.04064132e+00 3.92281356e+00 -3.73710943e+00 8 6.14494745e-01 -2.78530763e+00 4.58019961e+00 | 6.14494745e-01 -2.78530763e+00 4.58019961e+00 9 2.58411130e+00 -2.31835925e+00 -2.02158733e+00 | 2.58411130e+00 -2.31835925e+00 -2.02158733e+00 10 1.84203527e+00 1.18085332e+00 1.17849714e+00 | 1.84203527e+00 1.18085332e+00 1.17849714e+00 11 -5.04064132e+00 3.92281356e+00 -3.73710943e+00 | -5.04064132e+00 3.92281356e+00 -3.73710943e+00 12 6.14494745e-01 -2.78530763e+00 4.58019961e+00 | 6.14494745e-01 -2.78530763e+00 4.58019961e+00 13 2.58411130e+00 -2.31835925e+00 -2.02158733e+00 | 2.58411130e+00 -2.31835925e+00 -2.02158733e+00 14 1.84203527e+00 1.18085332e+00 1.17849714e+00 | 1.84203527e+00 1.18085332e+00 1.17849714e+00 15 -5.04064132e+00 3.92281356e+00 -3.73710943e+00 | -5.04064132e+00 3.92281356e+00 -3.73710943e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = FTF (Configuration in file "config-CFe-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)) = -18.5771234291 2^p V(r_1,...,r_N) = -18.5771234291 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 -1.53110228e+00 7.54068322e-04 -3.01272377e+00 | -1.53110228e+00 7.54068322e-04 -3.01272377e+00 1 9.27049670e-01 6.13372341e-02 1.37121054e+00 | 9.27049670e-01 6.13372341e-02 1.37121054e+00 2 6.92238509e+00 2.07893237e+00 -1.40495304e+00 | 6.92238509e+00 2.07893237e+00 -1.40495304e+00 3 -6.31833248e+00 -2.14102367e+00 3.04646627e+00 | -6.31833248e+00 -2.14102367e+00 3.04646627e+00 4 -1.53110228e+00 7.54068322e-04 -3.01272377e+00 | -1.53110228e+00 7.54068322e-04 -3.01272377e+00 5 9.27049670e-01 6.13372341e-02 1.37121054e+00 | 9.27049670e-01 6.13372341e-02 1.37121054e+00 6 6.92238509e+00 2.07893237e+00 -1.40495304e+00 | 6.92238509e+00 2.07893237e+00 -1.40495304e+00 7 -6.31833248e+00 -2.14102367e+00 3.04646627e+00 | -6.31833248e+00 -2.14102367e+00 3.04646627e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe, PBC = FFT (Configuration in file "config-CFe-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)) = -20.190477709 2^p V(r_1,...,r_N) = -20.190477709 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 -2.95943688e+00 -2.62714835e+00 2.97275565e-01 | -2.95943688e+00 -2.62714835e+00 2.97275565e-01 1 8.89958252e-01 1.84156406e+01 1.03493549e+01 | 8.89958252e-01 1.84156406e+01 1.03493549e+01 2 5.90418159e+00 -1.95091922e+01 -1.25166324e+01 | 5.90418159e+00 -1.95091922e+01 -1.25166324e+01 3 -3.83470296e+00 3.72069995e+00 1.87000190e+00 | -3.83470296e+00 3.72069995e+00 1.87000190e+00 4 -2.95943688e+00 -2.62714835e+00 2.97275565e-01 | -2.95943688e+00 -2.62714835e+00 2.97275565e-01 5 8.89958252e-01 1.84156406e+01 1.03493549e+01 | 8.89958252e-01 1.84156406e+01 1.03493549e+01 6 5.90418159e+00 -1.95091922e+01 -1.25166324e+01 | 5.90418159e+00 -1.95091922e+01 -1.25166324e+01 7 -3.83470296e+00 3.72069995e+00 1.87000190e+00 | -3.83470296e+00 3.72069995e+00 1.87000190e+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.