Model Extended KIM ID = === Verification check vc-periodicity-support start (2022-05-23 19:03:39) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000 Supported species : Al Au Si random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTT (Configuration in file "config-Al-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)) = 472.0787033635012 2^p V(r_1,...,r_N) = 472.07870336350027 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 4.11136317e+00 -1.54245413e+01 -1.01819353e+01 | 4.11136317e+00 -1.54245413e+01 -1.01819353e+01 1 -2.92954505e+01 1.21612064e+01 8.75338103e+00 | -2.92954505e+01 1.21612064e+01 8.75338103e+00 2 1.58985580e+01 8.18876487e+00 -1.20070399e+01 | 1.58985580e+01 8.18876487e+00 -1.20070399e+01 3 9.28552933e+00 -4.92543000e+00 1.34355942e+01 | 9.28552933e+00 -4.92543000e+00 1.34355942e+01 4 4.11136317e+00 -1.54245413e+01 -1.01819353e+01 | 4.11136317e+00 -1.54245413e+01 -1.01819353e+01 5 -2.92954505e+01 1.21612064e+01 8.75338103e+00 | -2.92954505e+01 1.21612064e+01 8.75338103e+00 6 1.58985580e+01 8.18876487e+00 -1.20070399e+01 | 1.58985580e+01 8.18876487e+00 -1.20070399e+01 7 9.28552933e+00 -4.92543000e+00 1.34355942e+01 | 9.28552933e+00 -4.92543000e+00 1.34355942e+01 8 4.11136317e+00 -1.54245413e+01 -1.01819353e+01 | 4.11136317e+00 -1.54245413e+01 -1.01819353e+01 9 -2.92954505e+01 1.21612064e+01 8.75338103e+00 | -2.92954505e+01 1.21612064e+01 8.75338103e+00 10 1.58985580e+01 8.18876487e+00 -1.20070399e+01 | 1.58985580e+01 8.18876487e+00 -1.20070399e+01 11 9.28552933e+00 -4.92543000e+00 1.34355942e+01 | 9.28552933e+00 -4.92543000e+00 1.34355942e+01 12 4.11136317e+00 -1.54245413e+01 -1.01819353e+01 | 4.11136317e+00 -1.54245413e+01 -1.01819353e+01 13 -2.92954505e+01 1.21612064e+01 8.75338103e+00 | -2.92954505e+01 1.21612064e+01 8.75338103e+00 14 1.58985580e+01 8.18876487e+00 -1.20070399e+01 | 1.58985580e+01 8.18876487e+00 -1.20070399e+01 15 9.28552933e+00 -4.92543000e+00 1.34355942e+01 | 9.28552933e+00 -4.92543000e+00 1.34355942e+01 16 4.11136317e+00 -1.54245413e+01 -1.01819353e+01 | 4.11136317e+00 -1.54245413e+01 -1.01819353e+01 17 -2.92954505e+01 1.21612064e+01 8.75338103e+00 | -2.92954505e+01 1.21612064e+01 8.75338103e+00 18 1.58985580e+01 8.18876487e+00 -1.20070399e+01 | 1.58985580e+01 8.18876487e+00 -1.20070399e+01 19 9.28552933e+00 -4.92543000e+00 1.34355942e+01 | 9.28552933e+00 -4.92543000e+00 1.34355942e+01 20 4.11136317e+00 -1.54245413e+01 -1.01819353e+01 | 4.11136317e+00 -1.54245413e+01 -1.01819353e+01 21 -2.92954505e+01 1.21612064e+01 8.75338103e+00 | -2.92954505e+01 1.21612064e+01 8.75338103e+00 22 1.58985580e+01 8.18876487e+00 -1.20070399e+01 | 1.58985580e+01 8.18876487e+00 -1.20070399e+01 23 9.28552933e+00 -4.92543000e+00 1.34355942e+01 | 9.28552933e+00 -4.92543000e+00 1.34355942e+01 24 4.11136317e+00 -1.54245413e+01 -1.01819353e+01 | 4.11136317e+00 -1.54245413e+01 -1.01819353e+01 25 -2.92954505e+01 1.21612064e+01 8.75338103e+00 | -2.92954505e+01 1.21612064e+01 8.75338103e+00 26 1.58985580e+01 8.18876487e+00 -1.20070399e+01 | 1.58985580e+01 8.18876487e+00 -1.20070399e+01 27 9.28552933e+00 -4.92543000e+00 1.34355942e+01 | 9.28552933e+00 -4.92543000e+00 1.34355942e+01 28 4.11136317e+00 -1.54245413e+01 -1.01819353e+01 | 4.11136317e+00 -1.54245413e+01 -1.01819353e+01 29 -2.92954505e+01 1.21612064e+01 8.75338103e+00 | -2.92954505e+01 1.21612064e+01 8.75338103e+00 30 1.58985580e+01 8.18876487e+00 -1.20070399e+01 | 1.58985580e+01 8.18876487e+00 -1.20070399e+01 31 9.28552933e+00 -4.92543000e+00 1.34355942e+01 | 9.28552933e+00 -4.92543000e+00 1.34355942e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTF (Configuration in file "config-Al-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)) = 45.92843643902684 2^p V(r_1,...,r_N) = 45.92843643902679 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 -6.31495235e+00 -8.75037166e+00 -1.27569407e+01 | -6.31495235e+00 -8.75037166e+00 -1.27569407e+01 1 9.43366757e+00 1.07773896e+01 -1.58564357e+01 | 9.43366757e+00 1.07773896e+01 -1.58564357e+01 2 4.66300126e+00 -8.25369946e+00 1.42166480e+01 | 4.66300126e+00 -8.25369946e+00 1.42166480e+01 3 -7.78171648e+00 6.22668150e+00 1.43967284e+01 | -7.78171648e+00 6.22668150e+00 1.43967284e+01 4 -6.31495235e+00 -8.75037166e+00 -1.27569407e+01 | -6.31495235e+00 -8.75037166e+00 -1.27569407e+01 5 9.43366757e+00 1.07773896e+01 -1.58564357e+01 | 9.43366757e+00 1.07773896e+01 -1.58564357e+01 6 4.66300126e+00 -8.25369946e+00 1.42166480e+01 | 4.66300126e+00 -8.25369946e+00 1.42166480e+01 7 -7.78171648e+00 6.22668150e+00 1.43967284e+01 | -7.78171648e+00 6.22668150e+00 1.43967284e+01 8 -6.31495235e+00 -8.75037166e+00 -1.27569407e+01 | -6.31495235e+00 -8.75037166e+00 -1.27569407e+01 9 9.43366757e+00 1.07773896e+01 -1.58564357e+01 | 9.43366757e+00 1.07773896e+01 -1.58564357e+01 10 4.66300126e+00 -8.25369946e+00 1.42166480e+01 | 4.66300126e+00 -8.25369946e+00 1.42166480e+01 11 -7.78171648e+00 6.22668150e+00 1.43967284e+01 | -7.78171648e+00 6.22668150e+00 1.43967284e+01 12 -6.31495235e+00 -8.75037166e+00 -1.27569407e+01 | -6.31495235e+00 -8.75037166e+00 -1.27569407e+01 13 9.43366757e+00 1.07773896e+01 -1.58564357e+01 | 9.43366757e+00 1.07773896e+01 -1.58564357e+01 14 4.66300126e+00 -8.25369946e+00 1.42166480e+01 | 4.66300126e+00 -8.25369946e+00 1.42166480e+01 15 -7.78171648e+00 6.22668150e+00 1.43967284e+01 | -7.78171648e+00 6.22668150e+00 1.43967284e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFT (Configuration in file "config-Al-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)) = 72.89566058127052 2^p V(r_1,...,r_N) = 72.89566058127058 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 -1.44143381e+01 -1.78911871e+01 7.31422753e+00 | -1.44143381e+01 -1.78911871e+01 7.31422753e+00 1 1.45914500e+01 1.90146094e+01 7.69799033e+00 | 1.45914500e+01 1.90146094e+01 7.69799033e+00 2 1.48776417e+01 -2.10907651e+01 -9.81559856e+00 | 1.48776417e+01 -2.10907651e+01 -9.81559856e+00 3 -1.50547536e+01 1.99673428e+01 -5.19661929e+00 | -1.50547536e+01 1.99673428e+01 -5.19661929e+00 4 -1.44143381e+01 -1.78911871e+01 7.31422753e+00 | -1.44143381e+01 -1.78911871e+01 7.31422753e+00 5 1.45914500e+01 1.90146094e+01 7.69799033e+00 | 1.45914500e+01 1.90146094e+01 7.69799033e+00 6 1.48776417e+01 -2.10907651e+01 -9.81559856e+00 | 1.48776417e+01 -2.10907651e+01 -9.81559856e+00 7 -1.50547536e+01 1.99673428e+01 -5.19661929e+00 | -1.50547536e+01 1.99673428e+01 -5.19661929e+00 8 -1.44143381e+01 -1.78911871e+01 7.31422753e+00 | -1.44143381e+01 -1.78911871e+01 7.31422753e+00 9 1.45914500e+01 1.90146094e+01 7.69799033e+00 | 1.45914500e+01 1.90146094e+01 7.69799033e+00 10 1.48776417e+01 -2.10907651e+01 -9.81559856e+00 | 1.48776417e+01 -2.10907651e+01 -9.81559856e+00 11 -1.50547536e+01 1.99673428e+01 -5.19661929e+00 | -1.50547536e+01 1.99673428e+01 -5.19661929e+00 12 -1.44143381e+01 -1.78911871e+01 7.31422753e+00 | -1.44143381e+01 -1.78911871e+01 7.31422753e+00 13 1.45914500e+01 1.90146094e+01 7.69799033e+00 | 1.45914500e+01 1.90146094e+01 7.69799033e+00 14 1.48776417e+01 -2.10907651e+01 -9.81559856e+00 | 1.48776417e+01 -2.10907651e+01 -9.81559856e+00 15 -1.50547536e+01 1.99673428e+01 -5.19661929e+00 | -1.50547536e+01 1.99673428e+01 -5.19661929e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFF (Configuration in file "config-Al-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.9787287979040762 2^p V(r_1,...,r_N) = -1.9787287979040658 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 -5.85317573e+00 -1.10772155e+01 -6.26164509e+00 | -5.85317573e+00 -1.10772155e+01 -6.26164509e+00 1 6.52175516e+00 1.14414747e+01 -7.84602675e+00 | 6.52175516e+00 1.14414747e+01 -7.84602675e+00 2 4.27000122e+00 -9.65360812e+00 7.11363132e+00 | 4.27000122e+00 -9.65360812e+00 7.11363132e+00 3 -4.93858064e+00 9.28934887e+00 6.99404052e+00 | -4.93858064e+00 9.28934887e+00 6.99404052e+00 4 -5.85317573e+00 -1.10772155e+01 -6.26164509e+00 | -5.85317573e+00 -1.10772155e+01 -6.26164509e+00 5 6.52175516e+00 1.14414747e+01 -7.84602675e+00 | 6.52175516e+00 1.14414747e+01 -7.84602675e+00 6 4.27000122e+00 -9.65360812e+00 7.11363132e+00 | 4.27000122e+00 -9.65360812e+00 7.11363132e+00 7 -4.93858064e+00 9.28934887e+00 6.99404052e+00 | -4.93858064e+00 9.28934887e+00 6.99404052e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTT (Configuration in file "config-Al-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)) = 70.59334816024189 2^p V(r_1,...,r_N) = 70.59334816024183 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 -1.81611971e+01 -6.42570157e+00 1.53288863e+01 | -1.81611971e+01 -6.42570157e+00 1.53288863e+01 1 1.64063003e+01 -9.35869213e+00 4.36761584e+00 | 1.64063003e+01 -9.35869213e+00 4.36761584e+00 2 1.89083618e+01 7.48054222e+00 -4.79123992e+00 | 1.89083618e+01 7.48054222e+00 -4.79123992e+00 3 -1.71534650e+01 8.30385149e+00 -1.49052622e+01 | -1.71534650e+01 8.30385149e+00 -1.49052622e+01 4 -1.81611971e+01 -6.42570157e+00 1.53288863e+01 | -1.81611971e+01 -6.42570157e+00 1.53288863e+01 5 1.64063003e+01 -9.35869213e+00 4.36761584e+00 | 1.64063003e+01 -9.35869213e+00 4.36761584e+00 6 1.89083618e+01 7.48054222e+00 -4.79123992e+00 | 1.89083618e+01 7.48054222e+00 -4.79123992e+00 7 -1.71534650e+01 8.30385149e+00 -1.49052622e+01 | -1.71534650e+01 8.30385149e+00 -1.49052622e+01 8 -1.81611971e+01 -6.42570157e+00 1.53288863e+01 | -1.81611971e+01 -6.42570157e+00 1.53288863e+01 9 1.64063003e+01 -9.35869213e+00 4.36761584e+00 | 1.64063003e+01 -9.35869213e+00 4.36761584e+00 10 1.89083618e+01 7.48054222e+00 -4.79123992e+00 | 1.89083618e+01 7.48054222e+00 -4.79123992e+00 11 -1.71534650e+01 8.30385149e+00 -1.49052622e+01 | -1.71534650e+01 8.30385149e+00 -1.49052622e+01 12 -1.81611971e+01 -6.42570157e+00 1.53288863e+01 | -1.81611971e+01 -6.42570157e+00 1.53288863e+01 13 1.64063003e+01 -9.35869213e+00 4.36761584e+00 | 1.64063003e+01 -9.35869213e+00 4.36761584e+00 14 1.89083618e+01 7.48054222e+00 -4.79123992e+00 | 1.89083618e+01 7.48054222e+00 -4.79123992e+00 15 -1.71534650e+01 8.30385149e+00 -1.49052622e+01 | -1.71534650e+01 8.30385149e+00 -1.49052622e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTF (Configuration in file "config-Al-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)) = 29.47455673012511 2^p V(r_1,...,r_N) = 29.47455673012511 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 -1.70267536e+01 -1.02763067e+01 -1.96098270e+01 | -1.70267536e+01 -1.02763067e+01 -1.96098270e+01 1 1.80304733e+01 7.40800096e+00 -1.75756483e+01 | 1.80304733e+01 7.40800096e+00 -1.75756483e+01 2 1.65252369e+01 -7.19066425e+00 1.82695604e+01 | 1.65252369e+01 -7.19066425e+00 1.82695604e+01 3 -1.75289566e+01 1.00589699e+01 1.89159149e+01 | -1.75289566e+01 1.00589699e+01 1.89159149e+01 4 -1.70267536e+01 -1.02763067e+01 -1.96098270e+01 | -1.70267536e+01 -1.02763067e+01 -1.96098270e+01 5 1.80304733e+01 7.40800096e+00 -1.75756483e+01 | 1.80304733e+01 7.40800096e+00 -1.75756483e+01 6 1.65252369e+01 -7.19066425e+00 1.82695604e+01 | 1.65252369e+01 -7.19066425e+00 1.82695604e+01 7 -1.75289566e+01 1.00589699e+01 1.89159149e+01 | -1.75289566e+01 1.00589699e+01 1.89159149e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FFT (Configuration in file "config-Al-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)) = 40.13908345589386 2^p V(r_1,...,r_N) = 40.13908345589382 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 -1.75427699e+01 -1.99721895e+01 5.54713345e+00 | -1.75427699e+01 -1.99721895e+01 5.54713345e+00 1 1.78673383e+01 1.84273038e+01 4.21079048e+00 | 1.78673383e+01 1.84273038e+01 4.21079048e+00 2 2.76581955e+01 -2.47887142e+01 -4.57636114e+00 | 2.76581955e+01 -2.47887142e+01 -4.57636114e+00 3 -2.79827638e+01 2.63335999e+01 -5.18156278e+00 | -2.79827638e+01 2.63335999e+01 -5.18156278e+00 4 -1.75427699e+01 -1.99721895e+01 5.54713345e+00 | -1.75427699e+01 -1.99721895e+01 5.54713345e+00 5 1.78673383e+01 1.84273038e+01 4.21079048e+00 | 1.78673383e+01 1.84273038e+01 4.21079048e+00 6 2.76581955e+01 -2.47887142e+01 -4.57636114e+00 | 2.76581955e+01 -2.47887142e+01 -4.57636114e+00 7 -2.79827638e+01 2.63335999e+01 -5.18156278e+00 | -2.79827638e+01 2.63335999e+01 -5.18156278e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TTT (Configuration in file "config-Au-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)) = 3342.0739425596407 2^p V(r_1,...,r_N) = 3342.0739425597003 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 -3.92948872e+01 -2.22936714e+02 1.74114418e+02 | -3.92948872e+01 -2.22936714e+02 1.74114418e+02 1 6.81014678e+01 1.47798284e+02 -1.48159966e+02 | 6.81014678e+01 1.47798284e+02 -1.48159966e+02 2 -1.81251550e+01 -1.54372814e+02 -5.22111672e+01 | -1.81251550e+01 -1.54372814e+02 -5.22111672e+01 3 -1.06814255e+01 2.29511245e+02 2.62567152e+01 | -1.06814255e+01 2.29511245e+02 2.62567152e+01 4 -3.92948872e+01 -2.22936714e+02 1.74114418e+02 | -3.92948872e+01 -2.22936714e+02 1.74114418e+02 5 6.81014678e+01 1.47798284e+02 -1.48159966e+02 | 6.81014678e+01 1.47798284e+02 -1.48159966e+02 6 -1.81251550e+01 -1.54372814e+02 -5.22111672e+01 | -1.81251550e+01 -1.54372814e+02 -5.22111672e+01 7 -1.06814255e+01 2.29511245e+02 2.62567152e+01 | -1.06814255e+01 2.29511245e+02 2.62567152e+01 8 -3.92948872e+01 -2.22936714e+02 1.74114418e+02 | -3.92948872e+01 -2.22936714e+02 1.74114418e+02 9 6.81014678e+01 1.47798284e+02 -1.48159966e+02 | 6.81014678e+01 1.47798284e+02 -1.48159966e+02 10 -1.81251550e+01 -1.54372814e+02 -5.22111672e+01 | -1.81251550e+01 -1.54372814e+02 -5.22111672e+01 11 -1.06814255e+01 2.29511245e+02 2.62567152e+01 | -1.06814255e+01 2.29511245e+02 2.62567152e+01 12 -3.92948872e+01 -2.22936714e+02 1.74114418e+02 | -3.92948872e+01 -2.22936714e+02 1.74114418e+02 13 6.81014678e+01 1.47798284e+02 -1.48159966e+02 | 6.81014678e+01 1.47798284e+02 -1.48159966e+02 14 -1.81251550e+01 -1.54372814e+02 -5.22111672e+01 | -1.81251550e+01 -1.54372814e+02 -5.22111672e+01 15 -1.06814255e+01 2.29511245e+02 2.62567152e+01 | -1.06814255e+01 2.29511245e+02 2.62567152e+01 16 -3.92948872e+01 -2.22936714e+02 1.74114418e+02 | -3.92948872e+01 -2.22936714e+02 1.74114418e+02 17 6.81014678e+01 1.47798284e+02 -1.48159966e+02 | 6.81014678e+01 1.47798284e+02 -1.48159966e+02 18 -1.81251550e+01 -1.54372814e+02 -5.22111672e+01 | -1.81251550e+01 -1.54372814e+02 -5.22111672e+01 19 -1.06814255e+01 2.29511245e+02 2.62567152e+01 | -1.06814255e+01 2.29511245e+02 2.62567152e+01 20 -3.92948872e+01 -2.22936714e+02 1.74114418e+02 | -3.92948872e+01 -2.22936714e+02 1.74114418e+02 21 6.81014678e+01 1.47798284e+02 -1.48159966e+02 | 6.81014678e+01 1.47798284e+02 -1.48159966e+02 22 -1.81251550e+01 -1.54372814e+02 -5.22111672e+01 | -1.81251550e+01 -1.54372814e+02 -5.22111672e+01 23 -1.06814255e+01 2.29511245e+02 2.62567152e+01 | -1.06814255e+01 2.29511245e+02 2.62567152e+01 24 -3.92948872e+01 -2.22936714e+02 1.74114418e+02 | -3.92948872e+01 -2.22936714e+02 1.74114418e+02 25 6.81014678e+01 1.47798284e+02 -1.48159966e+02 | 6.81014678e+01 1.47798284e+02 -1.48159966e+02 26 -1.81251550e+01 -1.54372814e+02 -5.22111672e+01 | -1.81251550e+01 -1.54372814e+02 -5.22111672e+01 27 -1.06814255e+01 2.29511245e+02 2.62567152e+01 | -1.06814255e+01 2.29511245e+02 2.62567152e+01 28 -3.92948872e+01 -2.22936714e+02 1.74114418e+02 | -3.92948872e+01 -2.22936714e+02 1.74114418e+02 29 6.81014678e+01 1.47798284e+02 -1.48159966e+02 | 6.81014678e+01 1.47798284e+02 -1.48159966e+02 30 -1.81251550e+01 -1.54372814e+02 -5.22111672e+01 | -1.81251550e+01 -1.54372814e+02 -5.22111672e+01 31 -1.06814255e+01 2.29511245e+02 2.62567152e+01 | -1.06814255e+01 2.29511245e+02 2.62567152e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TTF (Configuration in file "config-Au-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)) = 456.29882797534003 2^p V(r_1,...,r_N) = 456.29882797533946 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 -3.03701301e+01 -6.16433108e+01 -1.08379475e+02 | -3.03701301e+01 -6.16433108e+01 -1.08379475e+02 1 3.00343882e+01 3.20220097e+01 -1.15875209e+02 | 3.00343882e+01 3.20220097e+01 -1.15875209e+02 2 -2.45435834e+01 2.52704146e+01 9.97920452e+01 | -2.45435834e+01 2.52704146e+01 9.97920452e+01 3 2.48793252e+01 4.35088650e+00 1.24462639e+02 | 2.48793252e+01 4.35088650e+00 1.24462639e+02 4 -3.03701301e+01 -6.16433108e+01 -1.08379475e+02 | -3.03701301e+01 -6.16433108e+01 -1.08379475e+02 5 3.00343882e+01 3.20220097e+01 -1.15875209e+02 | 3.00343882e+01 3.20220097e+01 -1.15875209e+02 6 -2.45435834e+01 2.52704146e+01 9.97920452e+01 | -2.45435834e+01 2.52704146e+01 9.97920452e+01 7 2.48793252e+01 4.35088650e+00 1.24462639e+02 | 2.48793252e+01 4.35088650e+00 1.24462639e+02 8 -3.03701301e+01 -6.16433108e+01 -1.08379475e+02 | -3.03701301e+01 -6.16433108e+01 -1.08379475e+02 9 3.00343882e+01 3.20220097e+01 -1.15875209e+02 | 3.00343882e+01 3.20220097e+01 -1.15875209e+02 10 -2.45435834e+01 2.52704146e+01 9.97920452e+01 | -2.45435834e+01 2.52704146e+01 9.97920452e+01 11 2.48793252e+01 4.35088650e+00 1.24462639e+02 | 2.48793252e+01 4.35088650e+00 1.24462639e+02 12 -3.03701301e+01 -6.16433108e+01 -1.08379475e+02 | -3.03701301e+01 -6.16433108e+01 -1.08379475e+02 13 3.00343882e+01 3.20220097e+01 -1.15875209e+02 | 3.00343882e+01 3.20220097e+01 -1.15875209e+02 14 -2.45435834e+01 2.52704146e+01 9.97920452e+01 | -2.45435834e+01 2.52704146e+01 9.97920452e+01 15 2.48793252e+01 4.35088650e+00 1.24462639e+02 | 2.48793252e+01 4.35088650e+00 1.24462639e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TFT (Configuration in file "config-Au-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)) = 920.9122246941853 2^p V(r_1,...,r_N) = 920.9122246941852 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 3.34205968e+01 -2.08801794e+02 8.31177322e+01 | 3.34205968e+01 -2.08801794e+02 8.31177322e+01 1 -7.09342139e+01 2.10243811e+02 6.39938125e+01 | -7.09342139e+01 2.10243811e+02 6.39938125e+01 2 -4.04877800e+01 -2.08914632e+02 -1.04627637e+02 | -4.04877800e+01 -2.08914632e+02 -1.04627637e+02 3 7.80013972e+01 2.07472615e+02 -4.24839074e+01 | 7.80013972e+01 2.07472615e+02 -4.24839074e+01 4 3.34205968e+01 -2.08801794e+02 8.31177322e+01 | 3.34205968e+01 -2.08801794e+02 8.31177322e+01 5 -7.09342139e+01 2.10243811e+02 6.39938125e+01 | -7.09342139e+01 2.10243811e+02 6.39938125e+01 6 -4.04877800e+01 -2.08914632e+02 -1.04627637e+02 | -4.04877800e+01 -2.08914632e+02 -1.04627637e+02 7 7.80013972e+01 2.07472615e+02 -4.24839074e+01 | 7.80013972e+01 2.07472615e+02 -4.24839074e+01 8 3.34205968e+01 -2.08801794e+02 8.31177322e+01 | 3.34205968e+01 -2.08801794e+02 8.31177322e+01 9 -7.09342139e+01 2.10243811e+02 6.39938125e+01 | -7.09342139e+01 2.10243811e+02 6.39938125e+01 10 -4.04877800e+01 -2.08914632e+02 -1.04627637e+02 | -4.04877800e+01 -2.08914632e+02 -1.04627637e+02 11 7.80013972e+01 2.07472615e+02 -4.24839074e+01 | 7.80013972e+01 2.07472615e+02 -4.24839074e+01 12 3.34205968e+01 -2.08801794e+02 8.31177322e+01 | 3.34205968e+01 -2.08801794e+02 8.31177322e+01 13 -7.09342139e+01 2.10243811e+02 6.39938125e+01 | -7.09342139e+01 2.10243811e+02 6.39938125e+01 14 -4.04877800e+01 -2.08914632e+02 -1.04627637e+02 | -4.04877800e+01 -2.08914632e+02 -1.04627637e+02 15 7.80013972e+01 2.07472615e+02 -4.24839074e+01 | 7.80013972e+01 2.07472615e+02 -4.24839074e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TFF (Configuration in file "config-Au-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)) = 169.0478549287303 2^p V(r_1,...,r_N) = 169.04785492873035 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 -1.86510098e+01 -6.55198724e+01 -7.27794633e+01 | -1.86510098e+01 -6.55198724e+01 -7.27794633e+01 1 2.37475180e+01 1.12729675e+02 -9.11950291e+01 | 2.37475180e+01 1.12729675e+02 -9.11950291e+01 2 2.57596713e+01 -1.00282696e+02 1.07203520e+02 | 2.57596713e+01 -1.00282696e+02 1.07203520e+02 3 -3.08561795e+01 5.30728931e+01 5.67709728e+01 | -3.08561795e+01 5.30728931e+01 5.67709728e+01 4 -1.86510098e+01 -6.55198724e+01 -7.27794633e+01 | -1.86510098e+01 -6.55198724e+01 -7.27794633e+01 5 2.37475180e+01 1.12729675e+02 -9.11950291e+01 | 2.37475180e+01 1.12729675e+02 -9.11950291e+01 6 2.57596713e+01 -1.00282696e+02 1.07203520e+02 | 2.57596713e+01 -1.00282696e+02 1.07203520e+02 7 -3.08561795e+01 5.30728931e+01 5.67709728e+01 | -3.08561795e+01 5.30728931e+01 5.67709728e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = FTT (Configuration in file "config-Au-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)) = 443.05974833144205 2^p V(r_1,...,r_N) = 443.05974833144285 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 -9.56971334e+01 -2.54523148e+01 -6.36104138e+01 | -9.56971334e+01 -2.54523148e+01 -6.36104138e+01 1 1.02347416e+02 -2.22440819e+01 -7.29855021e+01 | 1.02347416e+02 -2.22440819e+01 -7.29855021e+01 2 9.67219929e+01 3.93858576e+01 6.09572163e+01 | 9.67219929e+01 3.93858576e+01 6.09572163e+01 3 -1.03372275e+02 8.31053903e+00 7.56386996e+01 | -1.03372275e+02 8.31053903e+00 7.56386996e+01 4 -9.56971334e+01 -2.54523148e+01 -6.36104138e+01 | -9.56971334e+01 -2.54523148e+01 -6.36104138e+01 5 1.02347416e+02 -2.22440819e+01 -7.29855021e+01 | 1.02347416e+02 -2.22440819e+01 -7.29855021e+01 6 9.67219929e+01 3.93858576e+01 6.09572163e+01 | 9.67219929e+01 3.93858576e+01 6.09572163e+01 7 -1.03372275e+02 8.31053903e+00 7.56386996e+01 | -1.03372275e+02 8.31053903e+00 7.56386996e+01 8 -9.56971334e+01 -2.54523148e+01 -6.36104138e+01 | -9.56971334e+01 -2.54523148e+01 -6.36104138e+01 9 1.02347416e+02 -2.22440819e+01 -7.29855021e+01 | 1.02347416e+02 -2.22440819e+01 -7.29855021e+01 10 9.67219929e+01 3.93858576e+01 6.09572163e+01 | 9.67219929e+01 3.93858576e+01 6.09572163e+01 11 -1.03372275e+02 8.31053903e+00 7.56386996e+01 | -1.03372275e+02 8.31053903e+00 7.56386996e+01 12 -9.56971334e+01 -2.54523148e+01 -6.36104138e+01 | -9.56971334e+01 -2.54523148e+01 -6.36104138e+01 13 1.02347416e+02 -2.22440819e+01 -7.29855021e+01 | 1.02347416e+02 -2.22440819e+01 -7.29855021e+01 14 9.67219929e+01 3.93858576e+01 6.09572163e+01 | 9.67219929e+01 3.93858576e+01 6.09572163e+01 15 -1.03372275e+02 8.31053903e+00 7.56386996e+01 | -1.03372275e+02 8.31053903e+00 7.56386996e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = FTF (Configuration in file "config-Au-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)) = 64.20347961352337 2^p V(r_1,...,r_N) = 64.20347961352334 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 -4.62853194e+01 1.39719216e+01 -4.31651936e+01 | -4.62853194e+01 1.39719216e+01 -4.31651936e+01 1 4.37114513e+01 -2.95527052e+01 -4.03986654e+01 | 4.37114513e+01 -2.95527052e+01 -4.03986654e+01 2 4.93374923e+01 1.17074583e+01 5.50941078e+01 | 4.93374923e+01 1.17074583e+01 5.50941078e+01 3 -4.67636243e+01 3.87332534e+00 2.84697512e+01 | -4.67636243e+01 3.87332534e+00 2.84697512e+01 4 -4.62853194e+01 1.39719216e+01 -4.31651936e+01 | -4.62853194e+01 1.39719216e+01 -4.31651936e+01 5 4.37114513e+01 -2.95527052e+01 -4.03986654e+01 | 4.37114513e+01 -2.95527052e+01 -4.03986654e+01 6 4.93374923e+01 1.17074583e+01 5.50941078e+01 | 4.93374923e+01 1.17074583e+01 5.50941078e+01 7 -4.67636243e+01 3.87332534e+00 2.84697512e+01 | -4.67636243e+01 3.87332534e+00 2.84697512e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = FFT (Configuration in file "config-Au-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)) = 296.48480919952175 2^p V(r_1,...,r_N) = 296.4848091995219 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 -1.56238000e+02 -1.49977741e+02 -4.30530798e+01 | -1.56238000e+02 -1.49977741e+02 -4.30530798e+01 1 1.27941082e+02 1.40731305e+02 -5.27643671e+01 | 1.27941082e+02 1.40731305e+02 -5.27643671e+01 2 1.22322946e+02 -1.06213381e+02 6.01292787e+01 | 1.22322946e+02 -1.06213381e+02 6.01292787e+01 3 -9.40260288e+01 1.15459817e+02 3.56881682e+01 | -9.40260288e+01 1.15459817e+02 3.56881682e+01 4 -1.56238000e+02 -1.49977741e+02 -4.30530798e+01 | -1.56238000e+02 -1.49977741e+02 -4.30530798e+01 5 1.27941082e+02 1.40731305e+02 -5.27643671e+01 | 1.27941082e+02 1.40731305e+02 -5.27643671e+01 6 1.22322946e+02 -1.06213381e+02 6.01292787e+01 | 1.22322946e+02 -1.06213381e+02 6.01292787e+01 7 -9.40260288e+01 1.15459817e+02 3.56881682e+01 | -9.40260288e+01 1.15459817e+02 3.56881682e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TTT (Configuration in file "config-Si-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1017.4780688266645 2^p V(r_1,...,r_N) = 1017.4780688266825 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 -2.11467329e+01 -7.46258853e+01 -4.73303438e+01 | -2.11467329e+01 -7.46258853e+01 -4.73303438e+01 1 4.72329101e+01 4.77351316e+01 -5.51525405e+01 | 4.72329101e+01 4.77351316e+01 -5.51525405e+01 2 4.09028135e+01 -2.69933122e+01 6.48468496e+01 | 4.09028135e+01 -2.69933122e+01 6.48468496e+01 3 -6.69889907e+01 5.38840659e+01 3.76360348e+01 | -6.69889907e+01 5.38840659e+01 3.76360348e+01 4 -2.11467329e+01 -7.46258853e+01 -4.73303438e+01 | -2.11467329e+01 -7.46258853e+01 -4.73303438e+01 5 4.72329101e+01 4.77351316e+01 -5.51525405e+01 | 4.72329101e+01 4.77351316e+01 -5.51525405e+01 6 4.09028135e+01 -2.69933122e+01 6.48468496e+01 | 4.09028135e+01 -2.69933122e+01 6.48468496e+01 7 -6.69889907e+01 5.38840659e+01 3.76360348e+01 | -6.69889907e+01 5.38840659e+01 3.76360348e+01 8 -2.11467329e+01 -7.46258853e+01 -4.73303438e+01 | -2.11467329e+01 -7.46258853e+01 -4.73303438e+01 9 4.72329101e+01 4.77351316e+01 -5.51525405e+01 | 4.72329101e+01 4.77351316e+01 -5.51525405e+01 10 4.09028135e+01 -2.69933122e+01 6.48468496e+01 | 4.09028135e+01 -2.69933122e+01 6.48468496e+01 11 -6.69889907e+01 5.38840659e+01 3.76360348e+01 | -6.69889907e+01 5.38840659e+01 3.76360348e+01 12 -2.11467329e+01 -7.46258853e+01 -4.73303438e+01 | -2.11467329e+01 -7.46258853e+01 -4.73303438e+01 13 4.72329101e+01 4.77351316e+01 -5.51525405e+01 | 4.72329101e+01 4.77351316e+01 -5.51525405e+01 14 4.09028135e+01 -2.69933122e+01 6.48468496e+01 | 4.09028135e+01 -2.69933122e+01 6.48468496e+01 15 -6.69889907e+01 5.38840659e+01 3.76360348e+01 | -6.69889907e+01 5.38840659e+01 3.76360348e+01 16 -2.11467329e+01 -7.46258853e+01 -4.73303438e+01 | -2.11467329e+01 -7.46258853e+01 -4.73303438e+01 17 4.72329101e+01 4.77351316e+01 -5.51525405e+01 | 4.72329101e+01 4.77351316e+01 -5.51525405e+01 18 4.09028135e+01 -2.69933122e+01 6.48468496e+01 | 4.09028135e+01 -2.69933122e+01 6.48468496e+01 19 -6.69889907e+01 5.38840659e+01 3.76360348e+01 | -6.69889907e+01 5.38840659e+01 3.76360348e+01 20 -2.11467329e+01 -7.46258853e+01 -4.73303438e+01 | -2.11467329e+01 -7.46258853e+01 -4.73303438e+01 21 4.72329101e+01 4.77351316e+01 -5.51525405e+01 | 4.72329101e+01 4.77351316e+01 -5.51525405e+01 22 4.09028135e+01 -2.69933122e+01 6.48468496e+01 | 4.09028135e+01 -2.69933122e+01 6.48468496e+01 23 -6.69889907e+01 5.38840659e+01 3.76360348e+01 | -6.69889907e+01 5.38840659e+01 3.76360348e+01 24 -2.11467329e+01 -7.46258853e+01 -4.73303438e+01 | -2.11467329e+01 -7.46258853e+01 -4.73303438e+01 25 4.72329101e+01 4.77351316e+01 -5.51525405e+01 | 4.72329101e+01 4.77351316e+01 -5.51525405e+01 26 4.09028135e+01 -2.69933122e+01 6.48468496e+01 | 4.09028135e+01 -2.69933122e+01 6.48468496e+01 27 -6.69889907e+01 5.38840659e+01 3.76360348e+01 | -6.69889907e+01 5.38840659e+01 3.76360348e+01 28 -2.11467329e+01 -7.46258853e+01 -4.73303438e+01 | -2.11467329e+01 -7.46258853e+01 -4.73303438e+01 29 4.72329101e+01 4.77351316e+01 -5.51525405e+01 | 4.72329101e+01 4.77351316e+01 -5.51525405e+01 30 4.09028135e+01 -2.69933122e+01 6.48468496e+01 | 4.09028135e+01 -2.69933122e+01 6.48468496e+01 31 -6.69889907e+01 5.38840659e+01 3.76360348e+01 | -6.69889907e+01 5.38840659e+01 3.76360348e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TTF (Configuration in file "config-Si-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 204.9523056692275 2^p V(r_1,...,r_N) = 204.95230566922766 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 -1.84851269e+01 4.42031599e+01 -6.08954802e+01 | -1.84851269e+01 4.42031599e+01 -6.08954802e+01 1 1.92715865e+01 -1.92192646e+01 -5.26485920e+01 | 1.92715865e+01 -1.92192646e+01 -5.26485920e+01 2 1.17453570e+01 1.87130492e+01 4.64055703e+01 | 1.17453570e+01 1.87130492e+01 4.64055703e+01 3 -1.25318166e+01 -4.36969445e+01 6.71385019e+01 | -1.25318166e+01 -4.36969445e+01 6.71385019e+01 4 -1.84851269e+01 4.42031599e+01 -6.08954802e+01 | -1.84851269e+01 4.42031599e+01 -6.08954802e+01 5 1.92715865e+01 -1.92192646e+01 -5.26485920e+01 | 1.92715865e+01 -1.92192646e+01 -5.26485920e+01 6 1.17453570e+01 1.87130492e+01 4.64055703e+01 | 1.17453570e+01 1.87130492e+01 4.64055703e+01 7 -1.25318166e+01 -4.36969445e+01 6.71385019e+01 | -1.25318166e+01 -4.36969445e+01 6.71385019e+01 8 -1.84851269e+01 4.42031599e+01 -6.08954802e+01 | -1.84851269e+01 4.42031599e+01 -6.08954802e+01 9 1.92715865e+01 -1.92192646e+01 -5.26485920e+01 | 1.92715865e+01 -1.92192646e+01 -5.26485920e+01 10 1.17453570e+01 1.87130492e+01 4.64055703e+01 | 1.17453570e+01 1.87130492e+01 4.64055703e+01 11 -1.25318166e+01 -4.36969445e+01 6.71385019e+01 | -1.25318166e+01 -4.36969445e+01 6.71385019e+01 12 -1.84851269e+01 4.42031599e+01 -6.08954802e+01 | -1.84851269e+01 4.42031599e+01 -6.08954802e+01 13 1.92715865e+01 -1.92192646e+01 -5.26485920e+01 | 1.92715865e+01 -1.92192646e+01 -5.26485920e+01 14 1.17453570e+01 1.87130492e+01 4.64055703e+01 | 1.17453570e+01 1.87130492e+01 4.64055703e+01 15 -1.25318166e+01 -4.36969445e+01 6.71385019e+01 | -1.25318166e+01 -4.36969445e+01 6.71385019e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TFT (Configuration in file "config-Si-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 126.79734580792008 2^p V(r_1,...,r_N) = 126.79734580791987 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 -2.17013097e+01 -3.25388453e+01 4.71042126e+00 | -2.17013097e+01 -3.25388453e+01 4.71042126e+00 1 1.73435163e+01 4.38545830e+01 -9.47938633e+00 | 1.73435163e+01 4.38545830e+01 -9.47938633e+00 2 1.52357558e+01 -3.85396724e+01 -5.62815148e+00 | 1.52357558e+01 -3.85396724e+01 -5.62815148e+00 3 -1.08779624e+01 2.72239347e+01 1.03971165e+01 | -1.08779624e+01 2.72239347e+01 1.03971165e+01 4 -2.17013097e+01 -3.25388453e+01 4.71042126e+00 | -2.17013097e+01 -3.25388453e+01 4.71042126e+00 5 1.73435163e+01 4.38545830e+01 -9.47938633e+00 | 1.73435163e+01 4.38545830e+01 -9.47938633e+00 6 1.52357558e+01 -3.85396724e+01 -5.62815148e+00 | 1.52357558e+01 -3.85396724e+01 -5.62815148e+00 7 -1.08779624e+01 2.72239347e+01 1.03971165e+01 | -1.08779624e+01 2.72239347e+01 1.03971165e+01 8 -2.17013097e+01 -3.25388453e+01 4.71042126e+00 | -2.17013097e+01 -3.25388453e+01 4.71042126e+00 9 1.73435163e+01 4.38545830e+01 -9.47938633e+00 | 1.73435163e+01 4.38545830e+01 -9.47938633e+00 10 1.52357558e+01 -3.85396724e+01 -5.62815148e+00 | 1.52357558e+01 -3.85396724e+01 -5.62815148e+00 11 -1.08779624e+01 2.72239347e+01 1.03971165e+01 | -1.08779624e+01 2.72239347e+01 1.03971165e+01 12 -2.17013097e+01 -3.25388453e+01 4.71042126e+00 | -2.17013097e+01 -3.25388453e+01 4.71042126e+00 13 1.73435163e+01 4.38545830e+01 -9.47938633e+00 | 1.73435163e+01 4.38545830e+01 -9.47938633e+00 14 1.52357558e+01 -3.85396724e+01 -5.62815148e+00 | 1.52357558e+01 -3.85396724e+01 -5.62815148e+00 15 -1.08779624e+01 2.72239347e+01 1.03971165e+01 | -1.08779624e+01 2.72239347e+01 1.03971165e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TFF (Configuration in file "config-Si-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.18454512837977452 2^p V(r_1,...,r_N) = 0.1845451283797772 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 -5.61853621e-01 -6.77870833e+00 -4.62137722e+00 | -5.61853621e-01 -6.77870833e+00 -4.62137722e+00 1 4.01969561e+00 6.42691080e+00 -8.20840852e+00 | 4.01969561e+00 6.42691080e+00 -8.20840852e+00 2 -1.43521177e+00 -5.19703563e+00 5.67397729e+00 | -1.43521177e+00 -5.19703563e+00 5.67397729e+00 3 -2.02263022e+00 5.54883316e+00 7.15580845e+00 | -2.02263022e+00 5.54883316e+00 7.15580845e+00 4 -5.61853621e-01 -6.77870833e+00 -4.62137722e+00 | -5.61853621e-01 -6.77870833e+00 -4.62137722e+00 5 4.01969561e+00 6.42691080e+00 -8.20840852e+00 | 4.01969561e+00 6.42691080e+00 -8.20840852e+00 6 -1.43521177e+00 -5.19703563e+00 5.67397729e+00 | -1.43521177e+00 -5.19703563e+00 5.67397729e+00 7 -2.02263022e+00 5.54883316e+00 7.15580845e+00 | -2.02263022e+00 5.54883316e+00 7.15580845e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FTT (Configuration in file "config-Si-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 161.2064789403789 2^p V(r_1,...,r_N) = 161.20647894037873 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 -5.27730510e+01 1.71812451e+01 -9.76352068e+00 | -5.27730510e+01 1.71812451e+01 -9.76352068e+00 1 4.32685934e+01 -9.00722860e+00 -1.09522313e+01 | 4.32685934e+01 -9.00722860e+00 -1.09522313e+01 2 5.33390241e+01 8.08932198e+00 2.70371604e+01 | 5.33390241e+01 8.08932198e+00 2.70371604e+01 3 -4.38345665e+01 -1.62633385e+01 -6.32140843e+00 | -4.38345665e+01 -1.62633385e+01 -6.32140843e+00 4 -5.27730510e+01 1.71812451e+01 -9.76352068e+00 | -5.27730510e+01 1.71812451e+01 -9.76352068e+00 5 4.32685934e+01 -9.00722860e+00 -1.09522313e+01 | 4.32685934e+01 -9.00722860e+00 -1.09522313e+01 6 5.33390241e+01 8.08932198e+00 2.70371604e+01 | 5.33390241e+01 8.08932198e+00 2.70371604e+01 7 -4.38345665e+01 -1.62633385e+01 -6.32140843e+00 | -4.38345665e+01 -1.62633385e+01 -6.32140843e+00 8 -5.27730510e+01 1.71812451e+01 -9.76352068e+00 | -5.27730510e+01 1.71812451e+01 -9.76352068e+00 9 4.32685934e+01 -9.00722860e+00 -1.09522313e+01 | 4.32685934e+01 -9.00722860e+00 -1.09522313e+01 10 5.33390241e+01 8.08932198e+00 2.70371604e+01 | 5.33390241e+01 8.08932198e+00 2.70371604e+01 11 -4.38345665e+01 -1.62633385e+01 -6.32140843e+00 | -4.38345665e+01 -1.62633385e+01 -6.32140843e+00 12 -5.27730510e+01 1.71812451e+01 -9.76352068e+00 | -5.27730510e+01 1.71812451e+01 -9.76352068e+00 13 4.32685934e+01 -9.00722860e+00 -1.09522313e+01 | 4.32685934e+01 -9.00722860e+00 -1.09522313e+01 14 5.33390241e+01 8.08932198e+00 2.70371604e+01 | 5.33390241e+01 8.08932198e+00 2.70371604e+01 15 -4.38345665e+01 -1.62633385e+01 -6.32140843e+00 | -4.38345665e+01 -1.62633385e+01 -6.32140843e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FTF (Configuration in file "config-Si-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 67.84660382068172 2^p V(r_1,...,r_N) = 67.84660382068172 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 -3.14822654e+01 -1.50592956e+01 -4.11445505e+01 | -3.14822654e+01 -1.50592956e+01 -4.11445505e+01 1 2.77477143e+01 -3.06664089e+01 -5.03006415e+01 | 2.77477143e+01 -3.06664089e+01 -5.03006415e+01 2 3.05746778e+01 2.86570977e+01 5.24485788e+01 | 3.05746778e+01 2.86570977e+01 5.24485788e+01 3 -2.68401267e+01 1.70686068e+01 3.89966132e+01 | -2.68401267e+01 1.70686068e+01 3.89966132e+01 4 -3.14822654e+01 -1.50592956e+01 -4.11445505e+01 | -3.14822654e+01 -1.50592956e+01 -4.11445505e+01 5 2.77477143e+01 -3.06664089e+01 -5.03006415e+01 | 2.77477143e+01 -3.06664089e+01 -5.03006415e+01 6 3.05746778e+01 2.86570977e+01 5.24485788e+01 | 3.05746778e+01 2.86570977e+01 5.24485788e+01 7 -2.68401267e+01 1.70686068e+01 3.89966132e+01 | -2.68401267e+01 1.70686068e+01 3.89966132e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FFT (Configuration in file "config-Si-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.246369621896789 2^p V(r_1,...,r_N) = -1.2463696218967795 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 -4.35006817e+00 -7.29773728e+00 -1.86488393e+00 | -4.35006817e+00 -7.29773728e+00 -1.86488393e+00 1 7.13289081e+00 5.14357306e+00 -2.46244811e+00 | 7.13289081e+00 5.14357306e+00 -2.46244811e+00 2 4.93448578e+00 -5.92422981e+00 1.18677746e+00 | 4.93448578e+00 -5.92422981e+00 1.18677746e+00 3 -7.71730842e+00 8.07839403e+00 3.14055458e+00 | -7.71730842e+00 8.07839403e+00 3.14055458e+00 4 -4.35006817e+00 -7.29773728e+00 -1.86488393e+00 | -4.35006817e+00 -7.29773728e+00 -1.86488393e+00 5 7.13289081e+00 5.14357306e+00 -2.46244811e+00 | 7.13289081e+00 5.14357306e+00 -2.46244811e+00 6 4.93448578e+00 -5.92422981e+00 1.18677746e+00 | 4.93448578e+00 -5.92422981e+00 1.18677746e+00 7 -7.71730842e+00 8.07839403e+00 3.14055458e+00 | -7.71730842e+00 8.07839403e+00 3.14055458e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Au Si, PBC = TTT (Configuration in file "config-AlAuSi-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)) = 1163.4970543437057 2^p V(r_1,...,r_N) = 1163.497054343713 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 3.08530200e+01 3.85185822e+01 1.31171849e+01 | 3.08530200e+01 3.85185822e+01 1.31171849e+01 1 -1.79834655e+01 -7.23480084e+01 4.98158799e+01 | -1.79834655e+01 -7.23480084e+01 4.98158799e+01 2 -4.68076938e+01 7.97344975e+01 -2.58546367e+01 | -4.68076938e+01 7.97344975e+01 -2.58546367e+01 3 3.39381393e+01 -4.59050714e+01 -3.70784281e+01 | 3.39381393e+01 -4.59050714e+01 -3.70784281e+01 4 3.08530200e+01 3.85185822e+01 1.31171849e+01 | 3.08530200e+01 3.85185822e+01 1.31171849e+01 5 -1.79834655e+01 -7.23480084e+01 4.98158799e+01 | -1.79834655e+01 -7.23480084e+01 4.98158799e+01 6 -4.68076938e+01 7.97344975e+01 -2.58546367e+01 | -4.68076938e+01 7.97344975e+01 -2.58546367e+01 7 3.39381393e+01 -4.59050714e+01 -3.70784281e+01 | 3.39381393e+01 -4.59050714e+01 -3.70784281e+01 8 3.08530200e+01 3.85185822e+01 1.31171849e+01 | 3.08530200e+01 3.85185822e+01 1.31171849e+01 9 -1.79834655e+01 -7.23480084e+01 4.98158799e+01 | -1.79834655e+01 -7.23480084e+01 4.98158799e+01 10 -4.68076938e+01 7.97344975e+01 -2.58546367e+01 | -4.68076938e+01 7.97344975e+01 -2.58546367e+01 11 3.39381393e+01 -4.59050714e+01 -3.70784281e+01 | 3.39381393e+01 -4.59050714e+01 -3.70784281e+01 12 3.08530200e+01 3.85185822e+01 1.31171849e+01 | 3.08530200e+01 3.85185822e+01 1.31171849e+01 13 -1.79834655e+01 -7.23480084e+01 4.98158799e+01 | -1.79834655e+01 -7.23480084e+01 4.98158799e+01 14 -4.68076938e+01 7.97344975e+01 -2.58546367e+01 | -4.68076938e+01 7.97344975e+01 -2.58546367e+01 15 3.39381393e+01 -4.59050714e+01 -3.70784281e+01 | 3.39381393e+01 -4.59050714e+01 -3.70784281e+01 16 3.08530200e+01 3.85185822e+01 1.31171849e+01 | 3.08530200e+01 3.85185822e+01 1.31171849e+01 17 -1.79834655e+01 -7.23480084e+01 4.98158799e+01 | -1.79834655e+01 -7.23480084e+01 4.98158799e+01 18 -4.68076938e+01 7.97344975e+01 -2.58546367e+01 | -4.68076938e+01 7.97344975e+01 -2.58546367e+01 19 3.39381393e+01 -4.59050714e+01 -3.70784281e+01 | 3.39381393e+01 -4.59050714e+01 -3.70784281e+01 20 3.08530200e+01 3.85185822e+01 1.31171849e+01 | 3.08530200e+01 3.85185822e+01 1.31171849e+01 21 -1.79834655e+01 -7.23480084e+01 4.98158799e+01 | -1.79834655e+01 -7.23480084e+01 4.98158799e+01 22 -4.68076938e+01 7.97344975e+01 -2.58546367e+01 | -4.68076938e+01 7.97344975e+01 -2.58546367e+01 23 3.39381393e+01 -4.59050714e+01 -3.70784281e+01 | 3.39381393e+01 -4.59050714e+01 -3.70784281e+01 24 3.08530200e+01 3.85185822e+01 1.31171849e+01 | 3.08530200e+01 3.85185822e+01 1.31171849e+01 25 -1.79834655e+01 -7.23480084e+01 4.98158799e+01 | -1.79834655e+01 -7.23480084e+01 4.98158799e+01 26 -4.68076938e+01 7.97344975e+01 -2.58546367e+01 | -4.68076938e+01 7.97344975e+01 -2.58546367e+01 27 3.39381393e+01 -4.59050714e+01 -3.70784281e+01 | 3.39381393e+01 -4.59050714e+01 -3.70784281e+01 28 3.08530200e+01 3.85185822e+01 1.31171849e+01 | 3.08530200e+01 3.85185822e+01 1.31171849e+01 29 -1.79834655e+01 -7.23480084e+01 4.98158799e+01 | -1.79834655e+01 -7.23480084e+01 4.98158799e+01 30 -4.68076938e+01 7.97344975e+01 -2.58546367e+01 | -4.68076938e+01 7.97344975e+01 -2.58546367e+01 31 3.39381393e+01 -4.59050714e+01 -3.70784281e+01 | 3.39381393e+01 -4.59050714e+01 -3.70784281e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Au Si, PBC = TTF (Configuration in file "config-AlAuSi-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)) = 78.32766896146757 2^p V(r_1,...,r_N) = 78.32766896146768 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 -6.61991689e+00 1.11495803e+01 -1.41681106e+01 | -6.61991689e+00 1.11495803e+01 -1.41681106e+01 1 9.62403251e+00 -1.22675949e+01 -1.97590196e+01 | 9.62403251e+00 -1.22675949e+01 -1.97590196e+01 2 1.47659539e+01 -1.08184007e+01 1.48325032e+01 | 1.47659539e+01 -1.08184007e+01 1.48325032e+01 3 -1.77700696e+01 1.19364152e+01 1.90946270e+01 | -1.77700696e+01 1.19364152e+01 1.90946270e+01 4 -6.61991689e+00 1.11495803e+01 -1.41681106e+01 | -6.61991689e+00 1.11495803e+01 -1.41681106e+01 5 9.62403251e+00 -1.22675949e+01 -1.97590196e+01 | 9.62403251e+00 -1.22675949e+01 -1.97590196e+01 6 1.47659539e+01 -1.08184007e+01 1.48325032e+01 | 1.47659539e+01 -1.08184007e+01 1.48325032e+01 7 -1.77700696e+01 1.19364152e+01 1.90946270e+01 | -1.77700696e+01 1.19364152e+01 1.90946270e+01 8 -6.61991689e+00 1.11495803e+01 -1.41681106e+01 | -6.61991689e+00 1.11495803e+01 -1.41681106e+01 9 9.62403251e+00 -1.22675949e+01 -1.97590196e+01 | 9.62403251e+00 -1.22675949e+01 -1.97590196e+01 10 1.47659539e+01 -1.08184007e+01 1.48325032e+01 | 1.47659539e+01 -1.08184007e+01 1.48325032e+01 11 -1.77700696e+01 1.19364152e+01 1.90946270e+01 | -1.77700696e+01 1.19364152e+01 1.90946270e+01 12 -6.61991689e+00 1.11495803e+01 -1.41681106e+01 | -6.61991689e+00 1.11495803e+01 -1.41681106e+01 13 9.62403251e+00 -1.22675949e+01 -1.97590196e+01 | 9.62403251e+00 -1.22675949e+01 -1.97590196e+01 14 1.47659539e+01 -1.08184007e+01 1.48325032e+01 | 1.47659539e+01 -1.08184007e+01 1.48325032e+01 15 -1.77700696e+01 1.19364152e+01 1.90946270e+01 | -1.77700696e+01 1.19364152e+01 1.90946270e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Au Si, PBC = TFT (Configuration in file "config-AlAuSi-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)) = 124.2561699251908 2^p V(r_1,...,r_N) = 124.25616992519109 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 -2.29029919e+01 -4.78408759e+01 -8.96097154e+00 | -2.29029919e+01 -4.78408759e+01 -8.96097154e+00 1 2.07749752e+01 4.84109214e+01 -9.88612956e+00 | 2.07749752e+01 4.84109214e+01 -9.88612956e+00 2 8.98989484e+00 -3.32549414e+01 7.88723649e+00 | 8.98989484e+00 -3.32549414e+01 7.88723649e+00 3 -6.86187809e+00 3.26848958e+01 1.09598646e+01 | -6.86187809e+00 3.26848958e+01 1.09598646e+01 4 -2.29029919e+01 -4.78408759e+01 -8.96097154e+00 | -2.29029919e+01 -4.78408759e+01 -8.96097154e+00 5 2.07749752e+01 4.84109214e+01 -9.88612956e+00 | 2.07749752e+01 4.84109214e+01 -9.88612956e+00 6 8.98989484e+00 -3.32549414e+01 7.88723649e+00 | 8.98989484e+00 -3.32549414e+01 7.88723649e+00 7 -6.86187809e+00 3.26848958e+01 1.09598646e+01 | -6.86187809e+00 3.26848958e+01 1.09598646e+01 8 -2.29029919e+01 -4.78408759e+01 -8.96097154e+00 | -2.29029919e+01 -4.78408759e+01 -8.96097154e+00 9 2.07749752e+01 4.84109214e+01 -9.88612956e+00 | 2.07749752e+01 4.84109214e+01 -9.88612956e+00 10 8.98989484e+00 -3.32549414e+01 7.88723649e+00 | 8.98989484e+00 -3.32549414e+01 7.88723649e+00 11 -6.86187809e+00 3.26848958e+01 1.09598646e+01 | -6.86187809e+00 3.26848958e+01 1.09598646e+01 12 -2.29029919e+01 -4.78408759e+01 -8.96097154e+00 | -2.29029919e+01 -4.78408759e+01 -8.96097154e+00 13 2.07749752e+01 4.84109214e+01 -9.88612956e+00 | 2.07749752e+01 4.84109214e+01 -9.88612956e+00 14 8.98989484e+00 -3.32549414e+01 7.88723649e+00 | 8.98989484e+00 -3.32549414e+01 7.88723649e+00 15 -6.86187809e+00 3.26848958e+01 1.09598646e+01 | -6.86187809e+00 3.26848958e+01 1.09598646e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Au Si, PBC = TFF (Configuration in file "config-AlAuSi-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.9708646232976315 2^p V(r_1,...,r_N) = -3.9708646232976283 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 1.83458376e+00 -1.22265801e+01 -9.87837621e+00 | 1.83458376e+00 -1.22265801e+01 -9.87837621e+00 1 -1.83557087e+00 9.43624845e+00 -4.54719276e+00 | -1.83557087e+00 9.43624845e+00 -4.54719276e+00 2 2.00390018e+00 -1.14976265e+01 7.18936003e+00 | 2.00390018e+00 -1.14976265e+01 7.18936003e+00 3 -2.00291307e+00 1.42879581e+01 7.23620894e+00 | -2.00291307e+00 1.42879581e+01 7.23620894e+00 4 1.83458376e+00 -1.22265801e+01 -9.87837621e+00 | 1.83458376e+00 -1.22265801e+01 -9.87837621e+00 5 -1.83557087e+00 9.43624845e+00 -4.54719276e+00 | -1.83557087e+00 9.43624845e+00 -4.54719276e+00 6 2.00390018e+00 -1.14976265e+01 7.18936003e+00 | 2.00390018e+00 -1.14976265e+01 7.18936003e+00 7 -2.00291307e+00 1.42879581e+01 7.23620894e+00 | -2.00291307e+00 1.42879581e+01 7.23620894e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Au Si, PBC = FTT (Configuration in file "config-AlAuSi-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)) = 104.74219688929726 2^p V(r_1,...,r_N) = 104.74219688929752 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 -3.66527353e+01 -1.80634559e+00 -9.33752091e+00 | -3.66527353e+01 -1.80634559e+00 -9.33752091e+00 1 2.70277543e+01 5.51491642e+00 -1.02753311e+01 | 2.70277543e+01 5.51491642e+00 -1.02753311e+01 2 4.31926085e+01 -1.45286997e+01 9.87055303e+00 | 4.31926085e+01 -1.45286997e+01 9.87055303e+00 3 -3.35676275e+01 1.08201288e+01 9.74229893e+00 | -3.35676275e+01 1.08201288e+01 9.74229893e+00 4 -3.66527353e+01 -1.80634559e+00 -9.33752091e+00 | -3.66527353e+01 -1.80634559e+00 -9.33752091e+00 5 2.70277543e+01 5.51491642e+00 -1.02753311e+01 | 2.70277543e+01 5.51491642e+00 -1.02753311e+01 6 4.31926085e+01 -1.45286997e+01 9.87055303e+00 | 4.31926085e+01 -1.45286997e+01 9.87055303e+00 7 -3.35676275e+01 1.08201288e+01 9.74229893e+00 | -3.35676275e+01 1.08201288e+01 9.74229893e+00 8 -3.66527353e+01 -1.80634559e+00 -9.33752091e+00 | -3.66527353e+01 -1.80634559e+00 -9.33752091e+00 9 2.70277543e+01 5.51491642e+00 -1.02753311e+01 | 2.70277543e+01 5.51491642e+00 -1.02753311e+01 10 4.31926085e+01 -1.45286997e+01 9.87055303e+00 | 4.31926085e+01 -1.45286997e+01 9.87055303e+00 11 -3.35676275e+01 1.08201288e+01 9.74229893e+00 | -3.35676275e+01 1.08201288e+01 9.74229893e+00 12 -3.66527353e+01 -1.80634559e+00 -9.33752091e+00 | -3.66527353e+01 -1.80634559e+00 -9.33752091e+00 13 2.70277543e+01 5.51491642e+00 -1.02753311e+01 | 2.70277543e+01 5.51491642e+00 -1.02753311e+01 14 4.31926085e+01 -1.45286997e+01 9.87055303e+00 | 4.31926085e+01 -1.45286997e+01 9.87055303e+00 15 -3.35676275e+01 1.08201288e+01 9.74229893e+00 | -3.35676275e+01 1.08201288e+01 9.74229893e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Au Si, PBC = FTF (Configuration in file "config-AlAuSi-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)) = 28.74282106778846 2^p V(r_1,...,r_N) = 28.742821067788455 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 -1.64833432e+01 -1.78275051e+01 -1.64106263e+01 | -1.64833432e+01 -1.78275051e+01 -1.64106263e+01 1 2.30226496e+01 9.49955344e+00 -1.17307551e+01 | 2.30226496e+01 9.49955344e+00 -1.17307551e+01 2 1.74817672e+01 -1.04294230e+01 1.14032960e+01 | 1.74817672e+01 -1.04294230e+01 1.14032960e+01 3 -2.40210737e+01 1.87573746e+01 1.67380854e+01 | -2.40210737e+01 1.87573746e+01 1.67380854e+01 4 -1.64833432e+01 -1.78275051e+01 -1.64106263e+01 | -1.64833432e+01 -1.78275051e+01 -1.64106263e+01 5 2.30226496e+01 9.49955344e+00 -1.17307551e+01 | 2.30226496e+01 9.49955344e+00 -1.17307551e+01 6 1.74817672e+01 -1.04294230e+01 1.14032960e+01 | 1.74817672e+01 -1.04294230e+01 1.14032960e+01 7 -2.40210737e+01 1.87573746e+01 1.67380854e+01 | -2.40210737e+01 1.87573746e+01 1.67380854e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Au Si, PBC = FFT (Configuration in file "config-AlAuSi-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)) = 6.171401726664583 2^p V(r_1,...,r_N) = 6.171401726664595 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 -1.39121850e+01 -4.92763910e+00 8.31719702e+00 | -1.39121850e+01 -4.92763910e+00 8.31719702e+00 1 1.12772296e+01 1.05794123e+01 8.06837319e+00 | 1.12772296e+01 1.05794123e+01 8.06837319e+00 2 1.65828058e+01 -1.45041712e+01 -1.03191856e+01 | 1.65828058e+01 -1.45041712e+01 -1.03191856e+01 3 -1.39478504e+01 8.85239799e+00 -6.06638458e+00 | -1.39478504e+01 8.85239799e+00 -6.06638458e+00 4 -1.39121850e+01 -4.92763910e+00 8.31719702e+00 | -1.39121850e+01 -4.92763910e+00 8.31719702e+00 5 1.12772296e+01 1.05794123e+01 8.06837319e+00 | 1.12772296e+01 1.05794123e+01 8.06837319e+00 6 1.65828058e+01 -1.45041712e+01 -1.03191856e+01 | 1.65828058e+01 -1.45041712e+01 -1.03191856e+01 7 -1.39478504e+01 8.85239799e+00 -6.06638458e+00 | -1.39478504e+01 8.85239799e+00 -6.06638458e+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. === Verification check vc-periodicity-support end (2022-05-23 19:04:09) ===