Model Extended KIM ID = === Verification check vc-periodicity-support start (2019-07-20 00:58:48) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ReaxFF_KeithFantauzziJacob_2010_AuO__SM_974345878378_000 Supported species : Au O random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ 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)) = 577.6271469194124 2^p V(r_1,...,r_N) = 577.6271469194105 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 2.56204421e+01 -2.67505516e+01 -6.47856728e+00 | 2.56204421e+01 -2.67505516e+01 -6.47856728e+00 1 -4.07839936e+01 1.22467292e+01 5.19595007e+00 | -4.07839936e+01 1.22467292e+01 5.19595007e+00 2 -8.38121993e+00 1.31502512e+01 -9.74028531e+00 | -8.38121993e+00 1.31502512e+01 -9.74028531e+00 3 2.35447715e+01 1.35357120e+00 1.10229025e+01 | 2.35447715e+01 1.35357120e+00 1.10229025e+01 4 2.56204421e+01 -2.67505516e+01 -6.47856728e+00 | 2.56204421e+01 -2.67505516e+01 -6.47856728e+00 5 -4.07839936e+01 1.22467292e+01 5.19595007e+00 | -4.07839936e+01 1.22467292e+01 5.19595007e+00 6 -8.38121993e+00 1.31502512e+01 -9.74028531e+00 | -8.38121993e+00 1.31502512e+01 -9.74028531e+00 7 2.35447715e+01 1.35357120e+00 1.10229025e+01 | 2.35447715e+01 1.35357120e+00 1.10229025e+01 8 2.56204421e+01 -2.67505516e+01 -6.47856728e+00 | 2.56204421e+01 -2.67505516e+01 -6.47856728e+00 9 -4.07839936e+01 1.22467292e+01 5.19595007e+00 | -4.07839936e+01 1.22467292e+01 5.19595007e+00 10 -8.38121993e+00 1.31502512e+01 -9.74028531e+00 | -8.38121993e+00 1.31502512e+01 -9.74028531e+00 11 2.35447715e+01 1.35357120e+00 1.10229025e+01 | 2.35447715e+01 1.35357120e+00 1.10229025e+01 12 2.56204421e+01 -2.67505516e+01 -6.47856728e+00 | 2.56204421e+01 -2.67505516e+01 -6.47856728e+00 13 -4.07839936e+01 1.22467292e+01 5.19595007e+00 | -4.07839936e+01 1.22467292e+01 5.19595007e+00 14 -8.38121993e+00 1.31502512e+01 -9.74028531e+00 | -8.38121993e+00 1.31502512e+01 -9.74028531e+00 15 2.35447715e+01 1.35357120e+00 1.10229025e+01 | 2.35447715e+01 1.35357120e+00 1.10229025e+01 16 2.56204421e+01 -2.67505516e+01 -6.47856728e+00 | 2.56204421e+01 -2.67505516e+01 -6.47856728e+00 17 -4.07839936e+01 1.22467292e+01 5.19595007e+00 | -4.07839936e+01 1.22467292e+01 5.19595007e+00 18 -8.38121993e+00 1.31502512e+01 -9.74028531e+00 | -8.38121993e+00 1.31502512e+01 -9.74028531e+00 19 2.35447715e+01 1.35357120e+00 1.10229025e+01 | 2.35447715e+01 1.35357120e+00 1.10229025e+01 20 2.56204421e+01 -2.67505516e+01 -6.47856728e+00 | 2.56204421e+01 -2.67505516e+01 -6.47856728e+00 21 -4.07839936e+01 1.22467292e+01 5.19595007e+00 | -4.07839936e+01 1.22467292e+01 5.19595007e+00 22 -8.38121993e+00 1.31502512e+01 -9.74028531e+00 | -8.38121993e+00 1.31502512e+01 -9.74028531e+00 23 2.35447715e+01 1.35357120e+00 1.10229025e+01 | 2.35447715e+01 1.35357120e+00 1.10229025e+01 24 2.56204421e+01 -2.67505516e+01 -6.47856728e+00 | 2.56204421e+01 -2.67505516e+01 -6.47856728e+00 25 -4.07839936e+01 1.22467292e+01 5.19595007e+00 | -4.07839936e+01 1.22467292e+01 5.19595007e+00 26 -8.38121993e+00 1.31502512e+01 -9.74028531e+00 | -8.38121993e+00 1.31502512e+01 -9.74028531e+00 27 2.35447715e+01 1.35357120e+00 1.10229025e+01 | 2.35447715e+01 1.35357120e+00 1.10229025e+01 28 2.56204421e+01 -2.67505516e+01 -6.47856728e+00 | 2.56204421e+01 -2.67505516e+01 -6.47856728e+00 29 -4.07839936e+01 1.22467292e+01 5.19595007e+00 | -4.07839936e+01 1.22467292e+01 5.19595007e+00 30 -8.38121993e+00 1.31502512e+01 -9.74028531e+00 | -8.38121993e+00 1.31502512e+01 -9.74028531e+00 31 2.35447715e+01 1.35357120e+00 1.10229025e+01 | 2.35447715e+01 1.35357120e+00 1.10229025e+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)) = 209.30341368433608 2^p V(r_1,...,r_N) = 209.30341368433633 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 -9.63370350e+00 9.39464934e+00 -3.97385234e+01 | -9.63370350e+00 9.39464934e+00 -3.97385234e+01 1 -5.88094864e+00 -3.74620907e+00 -5.10093549e+01 | -5.88094864e+00 -3.74620907e+00 -5.10093549e+01 2 -1.24678650e+01 -1.17126241e+01 4.34512065e+01 | -1.24678650e+01 -1.17126241e+01 4.34512065e+01 3 2.79825171e+01 6.06418385e+00 4.72966717e+01 | 2.79825171e+01 6.06418385e+00 4.72966717e+01 4 -9.63370350e+00 9.39464934e+00 -3.97385234e+01 | -9.63370350e+00 9.39464934e+00 -3.97385234e+01 5 -5.88094864e+00 -3.74620907e+00 -5.10093549e+01 | -5.88094864e+00 -3.74620907e+00 -5.10093549e+01 6 -1.24678650e+01 -1.17126241e+01 4.34512065e+01 | -1.24678650e+01 -1.17126241e+01 4.34512065e+01 7 2.79825171e+01 6.06418385e+00 4.72966717e+01 | 2.79825171e+01 6.06418385e+00 4.72966717e+01 8 -9.63370350e+00 9.39464934e+00 -3.97385234e+01 | -9.63370350e+00 9.39464934e+00 -3.97385234e+01 9 -5.88094864e+00 -3.74620907e+00 -5.10093549e+01 | -5.88094864e+00 -3.74620907e+00 -5.10093549e+01 10 -1.24678650e+01 -1.17126241e+01 4.34512065e+01 | -1.24678650e+01 -1.17126241e+01 4.34512065e+01 11 2.79825171e+01 6.06418385e+00 4.72966717e+01 | 2.79825171e+01 6.06418385e+00 4.72966717e+01 12 -9.63370350e+00 9.39464934e+00 -3.97385234e+01 | -9.63370350e+00 9.39464934e+00 -3.97385234e+01 13 -5.88094864e+00 -3.74620907e+00 -5.10093549e+01 | -5.88094864e+00 -3.74620907e+00 -5.10093549e+01 14 -1.24678650e+01 -1.17126241e+01 4.34512065e+01 | -1.24678650e+01 -1.17126241e+01 4.34512065e+01 15 2.79825171e+01 6.06418385e+00 4.72966717e+01 | 2.79825171e+01 6.06418385e+00 4.72966717e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 275.37766021358226 2^p V(r_1,...,r_N) = 275.3776602135825 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 3.40179052e+01 -5.63230942e+01 -2.63828011e+01 | 3.40179052e+01 -5.63230942e+01 -2.63828011e+01 1 -3.85831846e+01 5.30549267e+01 -6.97778277e+00 | -3.85831846e+01 5.30549267e+01 -6.97778277e+00 2 -4.11718934e+01 -5.61639714e+01 1.63828432e+01 | -4.11718934e+01 -5.61639714e+01 1.63828432e+01 3 4.57371729e+01 5.94321389e+01 1.69777406e+01 | 4.57371729e+01 5.94321389e+01 1.69777406e+01 4 3.40179052e+01 -5.63230942e+01 -2.63828011e+01 | 3.40179052e+01 -5.63230942e+01 -2.63828011e+01 5 -3.85831846e+01 5.30549267e+01 -6.97778277e+00 | -3.85831846e+01 5.30549267e+01 -6.97778277e+00 6 -4.11718934e+01 -5.61639714e+01 1.63828432e+01 | -4.11718934e+01 -5.61639714e+01 1.63828432e+01 7 4.57371729e+01 5.94321389e+01 1.69777406e+01 | 4.57371729e+01 5.94321389e+01 1.69777406e+01 8 3.40179052e+01 -5.63230942e+01 -2.63828011e+01 | 3.40179052e+01 -5.63230942e+01 -2.63828011e+01 9 -3.85831846e+01 5.30549267e+01 -6.97778277e+00 | -3.85831846e+01 5.30549267e+01 -6.97778277e+00 10 -4.11718934e+01 -5.61639714e+01 1.63828432e+01 | -4.11718934e+01 -5.61639714e+01 1.63828432e+01 11 4.57371729e+01 5.94321389e+01 1.69777406e+01 | 4.57371729e+01 5.94321389e+01 1.69777406e+01 12 3.40179052e+01 -5.63230942e+01 -2.63828011e+01 | 3.40179052e+01 -5.63230942e+01 -2.63828011e+01 13 -3.85831846e+01 5.30549267e+01 -6.97778277e+00 | -3.85831846e+01 5.30549267e+01 -6.97778277e+00 14 -4.11718934e+01 -5.61639714e+01 1.63828432e+01 | -4.11718934e+01 -5.61639714e+01 1.63828432e+01 15 4.57371729e+01 5.94321389e+01 1.69777406e+01 | 4.57371729e+01 5.94321389e+01 1.69777406e+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)) = 94.73990887780427 2^p V(r_1,...,r_N) = 94.73990887780427 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 2.35039703e+01 -5.17907439e+01 -4.00507537e+01 | 2.35039703e+01 -5.17907439e+01 -4.00507537e+01 1 -2.76358965e+01 4.55002469e+01 -3.80672442e+01 | -2.76358965e+01 4.55002469e+01 -3.80672442e+01 2 -2.32494648e+01 -4.14536955e+01 3.98219218e+01 | -2.32494648e+01 -4.14536955e+01 3.98219218e+01 3 2.73813910e+01 4.77441925e+01 3.82960762e+01 | 2.73813910e+01 4.77441925e+01 3.82960762e+01 4 2.35039703e+01 -5.17907439e+01 -4.00507537e+01 | 2.35039703e+01 -5.17907439e+01 -4.00507537e+01 5 -2.76358965e+01 4.55002469e+01 -3.80672442e+01 | -2.76358965e+01 4.55002469e+01 -3.80672442e+01 6 -2.32494648e+01 -4.14536955e+01 3.98219218e+01 | -2.32494648e+01 -4.14536955e+01 3.98219218e+01 7 2.73813910e+01 4.77441925e+01 3.82960762e+01 | 2.73813910e+01 4.77441925e+01 3.82960762e+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)) = 258.7619599252051 2^p V(r_1,...,r_N) = 258.76195992520553 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 -4.15290086e+01 -1.14741460e+01 -1.18022359e+01 | -4.15290086e+01 -1.14741460e+01 -1.18022359e+01 1 4.27609974e+01 -2.69534423e+01 2.04161106e+01 | 4.27609974e+01 -2.69534423e+01 2.04161106e+01 2 4.70700802e+01 3.68047436e+01 -3.14728052e+01 | 4.70700802e+01 3.68047436e+01 -3.14728052e+01 3 -4.83020690e+01 1.62284473e+00 2.28589304e+01 | -4.83020690e+01 1.62284473e+00 2.28589304e+01 4 -4.15290086e+01 -1.14741460e+01 -1.18022359e+01 | -4.15290086e+01 -1.14741460e+01 -1.18022359e+01 5 4.27609974e+01 -2.69534423e+01 2.04161106e+01 | 4.27609974e+01 -2.69534423e+01 2.04161106e+01 6 4.70700802e+01 3.68047436e+01 -3.14728052e+01 | 4.70700802e+01 3.68047436e+01 -3.14728052e+01 7 -4.83020690e+01 1.62284473e+00 2.28589304e+01 | -4.83020690e+01 1.62284473e+00 2.28589304e+01 8 -4.15290086e+01 -1.14741460e+01 -1.18022359e+01 | -4.15290086e+01 -1.14741460e+01 -1.18022359e+01 9 4.27609974e+01 -2.69534423e+01 2.04161106e+01 | 4.27609974e+01 -2.69534423e+01 2.04161106e+01 10 4.70700802e+01 3.68047436e+01 -3.14728052e+01 | 4.70700802e+01 3.68047436e+01 -3.14728052e+01 11 -4.83020690e+01 1.62284473e+00 2.28589304e+01 | -4.83020690e+01 1.62284473e+00 2.28589304e+01 12 -4.15290086e+01 -1.14741460e+01 -1.18022359e+01 | -4.15290086e+01 -1.14741460e+01 -1.18022359e+01 13 4.27609974e+01 -2.69534423e+01 2.04161106e+01 | 4.27609974e+01 -2.69534423e+01 2.04161106e+01 14 4.70700802e+01 3.68047436e+01 -3.14728052e+01 | 4.70700802e+01 3.68047436e+01 -3.14728052e+01 15 -4.83020690e+01 1.62284473e+00 2.28589304e+01 | -4.83020690e+01 1.62284473e+00 2.28589304e+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)) = 142.00297785788698 2^p V(r_1,...,r_N) = 142.00297785788706 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.57786956e+01 3.42778960e+01 -6.07607166e+01 | -7.57786956e+01 3.42778960e+01 -6.07607166e+01 1 5.96007517e+01 -4.94377159e+01 -5.73062756e+01 | 5.96007517e+01 -4.94377159e+01 -5.73062756e+01 2 5.95410281e+01 4.64450400e+01 6.57261529e+01 | 5.95410281e+01 4.64450400e+01 6.57261529e+01 3 -4.33630842e+01 -3.12852200e+01 5.23408393e+01 | -4.33630842e+01 -3.12852200e+01 5.23408393e+01 4 -7.57786956e+01 3.42778960e+01 -6.07607166e+01 | -7.57786956e+01 3.42778960e+01 -6.07607166e+01 5 5.96007517e+01 -4.94377159e+01 -5.73062756e+01 | 5.96007517e+01 -4.94377159e+01 -5.73062756e+01 6 5.95410281e+01 4.64450400e+01 6.57261529e+01 | 5.95410281e+01 4.64450400e+01 6.57261529e+01 7 -4.33630842e+01 -3.12852200e+01 5.23408393e+01 | -4.33630842e+01 -3.12852200e+01 5.23408393e+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)) = 62.910635713037195 2^p V(r_1,...,r_N) = 62.91063571303722 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 -3.32701970e+01 -3.52205820e+01 1.17447653e+01 | -3.32701970e+01 -3.52205820e+01 1.17447653e+01 1 3.22030088e+01 3.93075130e+01 -1.55129629e+01 | 3.22030088e+01 3.93075130e+01 -1.55129629e+01 2 2.80290703e+01 -3.68914324e+01 8.79466939e+00 | 2.80290703e+01 -3.68914324e+01 8.79466939e+00 3 -2.69618821e+01 3.28045014e+01 -5.02647174e+00 | -2.69618821e+01 3.28045014e+01 -5.02647174e+00 4 -3.32701970e+01 -3.52205820e+01 1.17447653e+01 | -3.32701970e+01 -3.52205820e+01 1.17447653e+01 5 3.22030088e+01 3.93075130e+01 -1.55129629e+01 | 3.22030088e+01 3.93075130e+01 -1.55129629e+01 6 2.80290703e+01 -3.68914324e+01 8.79466939e+00 | 2.80290703e+01 -3.68914324e+01 8.79466939e+00 7 -2.69618821e+01 3.28045014e+01 -5.02647174e+00 | -2.69618821e+01 3.28045014e+01 -5.02647174e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TTT (Configuration in file "config-O-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)) = 79.98871118979311 2^p V(r_1,...,r_N) = 79.98871118979146 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 -1.13903949e+00 2.98864974e+00 2.61054619e+00 | -1.13903949e+00 2.98864974e+00 2.61054619e+00 1 1.41021878e+00 3.56790613e+00 -1.42200979e+00 | 1.41021878e+00 3.56790613e+00 -1.42200979e+00 2 -3.51282113e-01 -3.39742738e+00 -1.68927532e+00 | -3.51282113e-01 -3.39742738e+00 -1.68927532e+00 3 8.01028235e-02 -3.15912848e+00 5.00738918e-01 | 8.01028235e-02 -3.15912848e+00 5.00738918e-01 4 -1.13903949e+00 2.98864974e+00 2.61054619e+00 | -1.13903949e+00 2.98864974e+00 2.61054619e+00 5 1.41021878e+00 3.56790613e+00 -1.42200979e+00 | 1.41021878e+00 3.56790613e+00 -1.42200979e+00 6 -3.51282113e-01 -3.39742738e+00 -1.68927532e+00 | -3.51282113e-01 -3.39742738e+00 -1.68927532e+00 7 8.01028235e-02 -3.15912848e+00 5.00738918e-01 | 8.01028235e-02 -3.15912848e+00 5.00738918e-01 8 -1.13903949e+00 2.98864974e+00 2.61054619e+00 | -1.13903949e+00 2.98864974e+00 2.61054619e+00 9 1.41021878e+00 3.56790613e+00 -1.42200979e+00 | 1.41021878e+00 3.56790613e+00 -1.42200979e+00 10 -3.51282113e-01 -3.39742738e+00 -1.68927532e+00 | -3.51282113e-01 -3.39742738e+00 -1.68927532e+00 11 8.01028235e-02 -3.15912848e+00 5.00738918e-01 | 8.01028235e-02 -3.15912848e+00 5.00738918e-01 12 -1.13903949e+00 2.98864974e+00 2.61054619e+00 | -1.13903949e+00 2.98864974e+00 2.61054619e+00 13 1.41021878e+00 3.56790613e+00 -1.42200979e+00 | 1.41021878e+00 3.56790613e+00 -1.42200979e+00 14 -3.51282113e-01 -3.39742738e+00 -1.68927532e+00 | -3.51282113e-01 -3.39742738e+00 -1.68927532e+00 15 8.01028235e-02 -3.15912848e+00 5.00738918e-01 | 8.01028235e-02 -3.15912848e+00 5.00738918e-01 16 -1.13903949e+00 2.98864974e+00 2.61054619e+00 | -1.13903949e+00 2.98864974e+00 2.61054619e+00 17 1.41021878e+00 3.56790613e+00 -1.42200979e+00 | 1.41021878e+00 3.56790613e+00 -1.42200979e+00 18 -3.51282113e-01 -3.39742738e+00 -1.68927532e+00 | -3.51282113e-01 -3.39742738e+00 -1.68927532e+00 19 8.01028235e-02 -3.15912848e+00 5.00738918e-01 | 8.01028235e-02 -3.15912848e+00 5.00738918e-01 20 -1.13903949e+00 2.98864974e+00 2.61054619e+00 | -1.13903949e+00 2.98864974e+00 2.61054619e+00 21 1.41021878e+00 3.56790613e+00 -1.42200979e+00 | 1.41021878e+00 3.56790613e+00 -1.42200979e+00 22 -3.51282113e-01 -3.39742738e+00 -1.68927532e+00 | -3.51282113e-01 -3.39742738e+00 -1.68927532e+00 23 8.01028235e-02 -3.15912848e+00 5.00738918e-01 | 8.01028235e-02 -3.15912848e+00 5.00738918e-01 24 -1.13903949e+00 2.98864974e+00 2.61054619e+00 | -1.13903949e+00 2.98864974e+00 2.61054619e+00 25 1.41021878e+00 3.56790613e+00 -1.42200979e+00 | 1.41021878e+00 3.56790613e+00 -1.42200979e+00 26 -3.51282113e-01 -3.39742738e+00 -1.68927532e+00 | -3.51282113e-01 -3.39742738e+00 -1.68927532e+00 27 8.01028235e-02 -3.15912848e+00 5.00738918e-01 | 8.01028235e-02 -3.15912848e+00 5.00738918e-01 28 -1.13903949e+00 2.98864974e+00 2.61054619e+00 | -1.13903949e+00 2.98864974e+00 2.61054619e+00 29 1.41021878e+00 3.56790613e+00 -1.42200979e+00 | 1.41021878e+00 3.56790613e+00 -1.42200979e+00 30 -3.51282113e-01 -3.39742738e+00 -1.68927532e+00 | -3.51282113e-01 -3.39742738e+00 -1.68927532e+00 31 8.01028235e-02 -3.15912848e+00 5.00738918e-01 | 8.01028235e-02 -3.15912848e+00 5.00738918e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TTF (Configuration in file "config-O-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)) = 28.351351886963926 2^p V(r_1,...,r_N) = 28.351351886964004 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.57815814e-01 -4.73292082e+00 -5.09069697e+00 | -7.57815814e-01 -4.73292082e+00 -5.09069697e+00 1 1.65827330e+00 -2.06918695e+00 -2.49212110e+00 | 1.65827330e+00 -2.06918695e+00 -2.49212110e+00 2 -2.04940658e+00 2.74339001e+00 1.53655795e+00 | -2.04940658e+00 2.74339001e+00 1.53655795e+00 3 1.14894910e+00 4.05871776e+00 6.04626012e+00 | 1.14894910e+00 4.05871776e+00 6.04626012e+00 4 -7.57815814e-01 -4.73292082e+00 -5.09069697e+00 | -7.57815814e-01 -4.73292082e+00 -5.09069697e+00 5 1.65827330e+00 -2.06918695e+00 -2.49212110e+00 | 1.65827330e+00 -2.06918695e+00 -2.49212110e+00 6 -2.04940658e+00 2.74339001e+00 1.53655795e+00 | -2.04940658e+00 2.74339001e+00 1.53655795e+00 7 1.14894910e+00 4.05871776e+00 6.04626012e+00 | 1.14894910e+00 4.05871776e+00 6.04626012e+00 8 -7.57815814e-01 -4.73292082e+00 -5.09069697e+00 | -7.57815814e-01 -4.73292082e+00 -5.09069697e+00 9 1.65827330e+00 -2.06918695e+00 -2.49212110e+00 | 1.65827330e+00 -2.06918695e+00 -2.49212110e+00 10 -2.04940658e+00 2.74339001e+00 1.53655795e+00 | -2.04940658e+00 2.74339001e+00 1.53655795e+00 11 1.14894910e+00 4.05871776e+00 6.04626012e+00 | 1.14894910e+00 4.05871776e+00 6.04626012e+00 12 -7.57815814e-01 -4.73292082e+00 -5.09069697e+00 | -7.57815814e-01 -4.73292082e+00 -5.09069697e+00 13 1.65827330e+00 -2.06918695e+00 -2.49212110e+00 | 1.65827330e+00 -2.06918695e+00 -2.49212110e+00 14 -2.04940658e+00 2.74339001e+00 1.53655795e+00 | -2.04940658e+00 2.74339001e+00 1.53655795e+00 15 1.14894910e+00 4.05871776e+00 6.04626012e+00 | 1.14894910e+00 4.05871776e+00 6.04626012e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TFT (Configuration in file "config-O-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)) = 21.288759799274015 2^p V(r_1,...,r_N) = 21.288759799274118 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 1.64836489e+00 -5.40944573e-01 2.14448174e+00 | 1.64836489e+00 -5.40944573e-01 2.14448174e+00 1 -2.59571333e+00 1.21770217e+00 -2.78504260e+00 | -2.59571333e+00 1.21770217e+00 -2.78504260e+00 2 1.54582030e+00 -1.15832752e+00 1.93962175e+00 | 1.54582030e+00 -1.15832752e+00 1.93962175e+00 3 -5.98471858e-01 4.81569916e-01 -1.29906089e+00 | -5.98471858e-01 4.81569916e-01 -1.29906089e+00 4 1.64836489e+00 -5.40944573e-01 2.14448174e+00 | 1.64836489e+00 -5.40944573e-01 2.14448174e+00 5 -2.59571333e+00 1.21770217e+00 -2.78504260e+00 | -2.59571333e+00 1.21770217e+00 -2.78504260e+00 6 1.54582030e+00 -1.15832752e+00 1.93962175e+00 | 1.54582030e+00 -1.15832752e+00 1.93962175e+00 7 -5.98471858e-01 4.81569916e-01 -1.29906089e+00 | -5.98471858e-01 4.81569916e-01 -1.29906089e+00 8 1.64836489e+00 -5.40944573e-01 2.14448174e+00 | 1.64836489e+00 -5.40944573e-01 2.14448174e+00 9 -2.59571333e+00 1.21770217e+00 -2.78504260e+00 | -2.59571333e+00 1.21770217e+00 -2.78504260e+00 10 1.54582030e+00 -1.15832752e+00 1.93962175e+00 | 1.54582030e+00 -1.15832752e+00 1.93962175e+00 11 -5.98471858e-01 4.81569916e-01 -1.29906089e+00 | -5.98471858e-01 4.81569916e-01 -1.29906089e+00 12 1.64836489e+00 -5.40944573e-01 2.14448174e+00 | 1.64836489e+00 -5.40944573e-01 2.14448174e+00 13 -2.59571333e+00 1.21770217e+00 -2.78504260e+00 | -2.59571333e+00 1.21770217e+00 -2.78504260e+00 14 1.54582030e+00 -1.15832752e+00 1.93962175e+00 | 1.54582030e+00 -1.15832752e+00 1.93962175e+00 15 -5.98471858e-01 4.81569916e-01 -1.29906089e+00 | -5.98471858e-01 4.81569916e-01 -1.29906089e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TFF (Configuration in file "config-O-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2.361188172821662 2^p V(r_1,...,r_N) = 2.3611881728216675 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 -3.15392396e+00 1.70858143e-01 2.52365435e+00 | -3.15392396e+00 1.70858143e-01 2.52365435e+00 1 -5.39417046e-01 1.16597479e+00 1.05016939e+00 | -5.39417046e-01 1.16597479e+00 1.05016939e+00 2 1.65799730e+00 -1.65233003e+00 -1.02999562e+00 | 1.65799730e+00 -1.65233003e+00 -1.02999562e+00 3 2.03534370e+00 3.15497097e-01 -2.54382811e+00 | 2.03534370e+00 3.15497097e-01 -2.54382811e+00 4 -3.15392396e+00 1.70858143e-01 2.52365435e+00 | -3.15392396e+00 1.70858143e-01 2.52365435e+00 5 -5.39417046e-01 1.16597479e+00 1.05016939e+00 | -5.39417046e-01 1.16597479e+00 1.05016939e+00 6 1.65799730e+00 -1.65233003e+00 -1.02999562e+00 | 1.65799730e+00 -1.65233003e+00 -1.02999562e+00 7 2.03534370e+00 3.15497097e-01 -2.54382811e+00 | 2.03534370e+00 3.15497097e-01 -2.54382811e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FTT (Configuration in file "config-O-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)) = 19.06903665457363 2^p V(r_1,...,r_N) = 19.069036654573733 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 -4.53555768e+00 2.58342850e+00 1.52353793e+00 | -4.53555768e+00 2.58342850e+00 1.52353793e+00 1 4.50975941e+00 9.36936970e-01 -9.19984546e-01 | 4.50975941e+00 9.36936970e-01 -9.19984546e-01 2 3.55403125e+00 -1.30093853e+00 -2.90501641e+00 | 3.55403125e+00 -1.30093853e+00 -2.90501641e+00 3 -3.52823297e+00 -2.21942694e+00 2.30146303e+00 | -3.52823297e+00 -2.21942694e+00 2.30146303e+00 4 -4.53555768e+00 2.58342850e+00 1.52353793e+00 | -4.53555768e+00 2.58342850e+00 1.52353793e+00 5 4.50975941e+00 9.36936970e-01 -9.19984546e-01 | 4.50975941e+00 9.36936970e-01 -9.19984546e-01 6 3.55403125e+00 -1.30093853e+00 -2.90501641e+00 | 3.55403125e+00 -1.30093853e+00 -2.90501641e+00 7 -3.52823297e+00 -2.21942694e+00 2.30146303e+00 | -3.52823297e+00 -2.21942694e+00 2.30146303e+00 8 -4.53555768e+00 2.58342850e+00 1.52353793e+00 | -4.53555768e+00 2.58342850e+00 1.52353793e+00 9 4.50975941e+00 9.36936970e-01 -9.19984546e-01 | 4.50975941e+00 9.36936970e-01 -9.19984546e-01 10 3.55403125e+00 -1.30093853e+00 -2.90501641e+00 | 3.55403125e+00 -1.30093853e+00 -2.90501641e+00 11 -3.52823297e+00 -2.21942694e+00 2.30146303e+00 | -3.52823297e+00 -2.21942694e+00 2.30146303e+00 12 -4.53555768e+00 2.58342850e+00 1.52353793e+00 | -4.53555768e+00 2.58342850e+00 1.52353793e+00 13 4.50975941e+00 9.36936970e-01 -9.19984546e-01 | 4.50975941e+00 9.36936970e-01 -9.19984546e-01 14 3.55403125e+00 -1.30093853e+00 -2.90501641e+00 | 3.55403125e+00 -1.30093853e+00 -2.90501641e+00 15 -3.52823297e+00 -2.21942694e+00 2.30146303e+00 | -3.52823297e+00 -2.21942694e+00 2.30146303e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FTF (Configuration in file "config-O-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)) = 4.978653398144669 2^p V(r_1,...,r_N) = 4.978653398144716 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 -1.29979283e+00 1.81770875e+00 -1.41789704e+00 | -1.29979283e+00 1.81770875e+00 -1.41789704e+00 1 3.20514499e-01 4.80850722e-01 -8.44879694e-01 | 3.20514499e-01 4.80850722e-01 -8.44879694e-01 2 1.56320639e+00 -7.94863781e-01 1.86654524e+00 | 1.56320639e+00 -7.94863781e-01 1.86654524e+00 3 -5.83928056e-01 -1.50369569e+00 3.96231497e-01 | -5.83928056e-01 -1.50369569e+00 3.96231497e-01 4 -1.29979283e+00 1.81770875e+00 -1.41789704e+00 | -1.29979283e+00 1.81770875e+00 -1.41789704e+00 5 3.20514499e-01 4.80850722e-01 -8.44879694e-01 | 3.20514499e-01 4.80850722e-01 -8.44879694e-01 6 1.56320639e+00 -7.94863781e-01 1.86654524e+00 | 1.56320639e+00 -7.94863781e-01 1.86654524e+00 7 -5.83928056e-01 -1.50369569e+00 3.96231497e-01 | -5.83928056e-01 -1.50369569e+00 3.96231497e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FFT (Configuration in file "config-O-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)) = 4.891909550876036 2^p V(r_1,...,r_N) = 4.891909550876011 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 -1.26147888e+00 1.22468255e+00 -5.15099762e-01 | -1.26147888e+00 1.22468255e+00 -5.15099762e-01 1 1.05796479e+00 -4.50642118e-01 6.17326462e-01 | 1.05796479e+00 -4.50642118e-01 6.17326462e-01 2 1.05705790e+00 6.53774684e-01 1.10593375e+00 | 1.05705790e+00 6.53774684e-01 1.10593375e+00 3 -8.53543805e-01 -1.42781512e+00 -1.20816045e+00 | -8.53543805e-01 -1.42781512e+00 -1.20816045e+00 4 -1.26147888e+00 1.22468255e+00 -5.15099762e-01 | -1.26147888e+00 1.22468255e+00 -5.15099762e-01 5 1.05796479e+00 -4.50642118e-01 6.17326462e-01 | 1.05796479e+00 -4.50642118e-01 6.17326462e-01 6 1.05705790e+00 6.53774684e-01 1.10593375e+00 | 1.05705790e+00 6.53774684e-01 1.10593375e+00 7 -8.53543805e-01 -1.42781512e+00 -1.20816045e+00 | -8.53543805e-01 -1.42781512e+00 -1.20816045e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au O, PBC = TTT (Configuration in file "config-AuO-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)) = 201.30595202234565 2^p V(r_1,...,r_N) = 201.30595202298636 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 -1.55032091e-01 -3.57499513e-01 5.67486096e-01 | -1.55032091e-01 -3.57499513e-01 5.67486096e-01 1 -1.19272881e+01 -9.32466760e+00 2.90216930e+01 | -1.19272881e+01 -9.32466760e+00 2.90216930e+01 2 -2.70819796e-01 -1.59607894e+00 1.20682328e+00 | -2.70819796e-01 -1.59607894e+00 1.20682328e+00 3 1.23531400e+01 1.12782461e+01 -3.07960024e+01 | 1.23531400e+01 1.12782461e+01 -3.07960024e+01 4 -1.55032091e-01 -3.57499513e-01 5.67486096e-01 | -1.55032091e-01 -3.57499513e-01 5.67486096e-01 5 -1.19272881e+01 -9.32466760e+00 2.90216930e+01 | -1.19272881e+01 -9.32466760e+00 2.90216930e+01 6 -2.70819796e-01 -1.59607894e+00 1.20682328e+00 | -2.70819796e-01 -1.59607894e+00 1.20682328e+00 7 1.23531400e+01 1.12782461e+01 -3.07960024e+01 | 1.23531400e+01 1.12782461e+01 -3.07960024e+01 8 -1.55032091e-01 -3.57499513e-01 5.67486096e-01 | -1.55032091e-01 -3.57499513e-01 5.67486096e-01 9 -1.19272881e+01 -9.32466760e+00 2.90216930e+01 | -1.19272881e+01 -9.32466760e+00 2.90216930e+01 10 -2.70819796e-01 -1.59607894e+00 1.20682328e+00 | -2.70819796e-01 -1.59607894e+00 1.20682328e+00 11 1.23531400e+01 1.12782461e+01 -3.07960024e+01 | 1.23531400e+01 1.12782461e+01 -3.07960024e+01 12 -1.55032091e-01 -3.57499513e-01 5.67486096e-01 | -1.55032091e-01 -3.57499513e-01 5.67486096e-01 13 -1.19272881e+01 -9.32466760e+00 2.90216930e+01 | -1.19272881e+01 -9.32466760e+00 2.90216930e+01 14 -2.70819796e-01 -1.59607894e+00 1.20682328e+00 | -2.70819796e-01 -1.59607894e+00 1.20682328e+00 15 1.23531400e+01 1.12782461e+01 -3.07960024e+01 | 1.23531400e+01 1.12782461e+01 -3.07960024e+01 16 -1.55032091e-01 -3.57499513e-01 5.67486096e-01 | -1.55032091e-01 -3.57499513e-01 5.67486096e-01 17 -1.19272881e+01 -9.32466760e+00 2.90216930e+01 | -1.19272881e+01 -9.32466760e+00 2.90216930e+01 18 -2.70819796e-01 -1.59607894e+00 1.20682328e+00 | -2.70819796e-01 -1.59607894e+00 1.20682328e+00 19 1.23531400e+01 1.12782461e+01 -3.07960024e+01 | 1.23531400e+01 1.12782461e+01 -3.07960024e+01 20 -1.55032091e-01 -3.57499513e-01 5.67486096e-01 | -1.55032091e-01 -3.57499513e-01 5.67486096e-01 21 -1.19272881e+01 -9.32466760e+00 2.90216930e+01 | -1.19272881e+01 -9.32466760e+00 2.90216930e+01 22 -2.70819796e-01 -1.59607894e+00 1.20682328e+00 | -2.70819796e-01 -1.59607894e+00 1.20682328e+00 23 1.23531400e+01 1.12782461e+01 -3.07960024e+01 | 1.23531400e+01 1.12782461e+01 -3.07960024e+01 24 -1.55032091e-01 -3.57499513e-01 5.67486096e-01 | -1.55032091e-01 -3.57499513e-01 5.67486096e-01 25 -1.19272881e+01 -9.32466760e+00 2.90216930e+01 | -1.19272881e+01 -9.32466760e+00 2.90216930e+01 26 -2.70819796e-01 -1.59607894e+00 1.20682328e+00 | -2.70819796e-01 -1.59607894e+00 1.20682328e+00 27 1.23531400e+01 1.12782461e+01 -3.07960024e+01 | 1.23531400e+01 1.12782461e+01 -3.07960024e+01 28 -1.55032091e-01 -3.57499513e-01 5.67486096e-01 | -1.55032091e-01 -3.57499513e-01 5.67486096e-01 29 -1.19272881e+01 -9.32466760e+00 2.90216930e+01 | -1.19272881e+01 -9.32466760e+00 2.90216930e+01 30 -2.70819796e-01 -1.59607894e+00 1.20682328e+00 | -2.70819796e-01 -1.59607894e+00 1.20682328e+00 31 1.23531400e+01 1.12782461e+01 -3.07960024e+01 | 1.23531400e+01 1.12782461e+01 -3.07960024e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au O, PBC = TTF (Configuration in file "config-AuO-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)) = 99.57479613600262 2^p V(r_1,...,r_N) = 99.57479613594732 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 -2.63548010e+01 1.79739935e+01 -1.45230083e+01 | -2.63548010e+01 1.79739935e+01 -1.45230083e+01 1 2.71469599e+01 -1.94125800e+01 -6.89348845e-02 | 2.71469599e+01 -1.94125800e+01 -6.89348845e-02 2 -1.12311045e+00 7.38845737e-01 8.87353566e+00 | -1.12311045e+00 7.38845737e-01 8.87353566e+00 3 3.30951605e-01 6.99740779e-01 5.71840752e+00 | 3.30951605e-01 6.99740779e-01 5.71840752e+00 4 -2.63548010e+01 1.79739935e+01 -1.45230083e+01 | -2.63548010e+01 1.79739935e+01 -1.45230083e+01 5 2.71469599e+01 -1.94125800e+01 -6.89348845e-02 | 2.71469599e+01 -1.94125800e+01 -6.89348845e-02 6 -1.12311045e+00 7.38845737e-01 8.87353566e+00 | -1.12311045e+00 7.38845737e-01 8.87353566e+00 7 3.30951605e-01 6.99740779e-01 5.71840752e+00 | 3.30951605e-01 6.99740779e-01 5.71840752e+00 8 -2.63548010e+01 1.79739935e+01 -1.45230083e+01 | -2.63548010e+01 1.79739935e+01 -1.45230083e+01 9 2.71469599e+01 -1.94125800e+01 -6.89348845e-02 | 2.71469599e+01 -1.94125800e+01 -6.89348845e-02 10 -1.12311045e+00 7.38845737e-01 8.87353566e+00 | -1.12311045e+00 7.38845737e-01 8.87353566e+00 11 3.30951605e-01 6.99740779e-01 5.71840752e+00 | 3.30951605e-01 6.99740779e-01 5.71840752e+00 12 -2.63548010e+01 1.79739935e+01 -1.45230083e+01 | -2.63548010e+01 1.79739935e+01 -1.45230083e+01 13 2.71469599e+01 -1.94125800e+01 -6.89348845e-02 | 2.71469599e+01 -1.94125800e+01 -6.89348845e-02 14 -1.12311045e+00 7.38845737e-01 8.87353566e+00 | -1.12311045e+00 7.38845737e-01 8.87353566e+00 15 3.30951605e-01 6.99740779e-01 5.71840752e+00 | 3.30951605e-01 6.99740779e-01 5.71840752e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au O, PBC = TFT (Configuration in file "config-AuO-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)) = 23.166349195780207 2^p V(r_1,...,r_N) = 23.16634919577035 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 -2.37078166e+00 -5.19603862e+00 1.57159300e+00 | -2.37078166e+00 -5.19603862e+00 1.57159300e+00 1 1.52074094e+00 4.91038812e+00 8.53369633e-01 | 1.52074094e+00 4.91038812e+00 8.53369633e-01 2 8.24236457e+00 -1.95071481e+01 -2.99735974e+00 | 8.24236457e+00 -1.95071481e+01 -2.99735974e+00 3 -7.39232385e+00 1.97927986e+01 5.72397105e-01 | -7.39232385e+00 1.97927986e+01 5.72397105e-01 4 -2.37078166e+00 -5.19603862e+00 1.57159300e+00 | -2.37078166e+00 -5.19603862e+00 1.57159300e+00 5 1.52074094e+00 4.91038812e+00 8.53369633e-01 | 1.52074094e+00 4.91038812e+00 8.53369633e-01 6 8.24236457e+00 -1.95071481e+01 -2.99735974e+00 | 8.24236457e+00 -1.95071481e+01 -2.99735974e+00 7 -7.39232385e+00 1.97927986e+01 5.72397105e-01 | -7.39232385e+00 1.97927986e+01 5.72397105e-01 8 -2.37078166e+00 -5.19603862e+00 1.57159300e+00 | -2.37078166e+00 -5.19603862e+00 1.57159300e+00 9 1.52074094e+00 4.91038812e+00 8.53369633e-01 | 1.52074094e+00 4.91038812e+00 8.53369633e-01 10 8.24236457e+00 -1.95071481e+01 -2.99735974e+00 | 8.24236457e+00 -1.95071481e+01 -2.99735974e+00 11 -7.39232385e+00 1.97927986e+01 5.72397105e-01 | -7.39232385e+00 1.97927986e+01 5.72397105e-01 12 -2.37078166e+00 -5.19603862e+00 1.57159300e+00 | -2.37078166e+00 -5.19603862e+00 1.57159300e+00 13 1.52074094e+00 4.91038812e+00 8.53369633e-01 | 1.52074094e+00 4.91038812e+00 8.53369633e-01 14 8.24236457e+00 -1.95071481e+01 -2.99735974e+00 | 8.24236457e+00 -1.95071481e+01 -2.99735974e+00 15 -7.39232385e+00 1.97927986e+01 5.72397105e-01 | -7.39232385e+00 1.97927986e+01 5.72397105e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au O, PBC = TFF (Configuration in file "config-AuO-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)) = 33.22241673583731 2^p V(r_1,...,r_N) = 33.2224167358373 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 1.43229543e-01 -6.25020653e+00 -1.10187343e+01 | 1.43229543e-01 -6.25020653e+00 -1.10187343e+01 1 -2.66155044e+01 -8.44119531e+00 -4.05801783e+01 | -2.66155044e+01 -8.44119531e+00 -4.05801783e+01 2 -1.86178611e+00 -5.68260639e+00 1.19315213e+01 | -1.86178611e+00 -5.68260639e+00 1.19315213e+01 3 2.83340610e+01 2.03740082e+01 3.96673912e+01 | 2.83340610e+01 2.03740082e+01 3.96673912e+01 4 1.43229543e-01 -6.25020653e+00 -1.10187343e+01 | 1.43229543e-01 -6.25020653e+00 -1.10187343e+01 5 -2.66155044e+01 -8.44119531e+00 -4.05801783e+01 | -2.66155044e+01 -8.44119531e+00 -4.05801783e+01 6 -1.86178611e+00 -5.68260639e+00 1.19315213e+01 | -1.86178611e+00 -5.68260639e+00 1.19315213e+01 7 2.83340610e+01 2.03740082e+01 3.96673912e+01 | 2.83340610e+01 2.03740082e+01 3.96673912e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au O, PBC = FTT (Configuration in file "config-AuO-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)) = 75.1022573620543 2^p V(r_1,...,r_N) = 75.10225736202109 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 -3.72182282e+01 4.36794477e+00 1.22123047e+01 | -3.72182282e+01 4.36794477e+00 1.22123047e+01 1 5.45141875e+00 -4.43235909e-01 3.29809218e-01 | 5.45141875e+00 -4.43235909e-01 3.29809218e-01 2 3.63457633e+01 -3.76501429e+00 -1.14881027e+01 | 3.63457633e+01 -3.76501429e+00 -1.14881027e+01 3 -4.57895381e+00 -1.59694571e-01 -1.05401118e+00 | -4.57895381e+00 -1.59694571e-01 -1.05401118e+00 4 -3.72182282e+01 4.36794477e+00 1.22123047e+01 | -3.72182282e+01 4.36794477e+00 1.22123047e+01 5 5.45141875e+00 -4.43235909e-01 3.29809218e-01 | 5.45141875e+00 -4.43235909e-01 3.29809218e-01 6 3.63457633e+01 -3.76501429e+00 -1.14881027e+01 | 3.63457633e+01 -3.76501429e+00 -1.14881027e+01 7 -4.57895381e+00 -1.59694571e-01 -1.05401118e+00 | -4.57895381e+00 -1.59694571e-01 -1.05401118e+00 8 -3.72182282e+01 4.36794477e+00 1.22123047e+01 | -3.72182282e+01 4.36794477e+00 1.22123047e+01 9 5.45141875e+00 -4.43235909e-01 3.29809218e-01 | 5.45141875e+00 -4.43235909e-01 3.29809218e-01 10 3.63457633e+01 -3.76501429e+00 -1.14881027e+01 | 3.63457633e+01 -3.76501429e+00 -1.14881027e+01 11 -4.57895381e+00 -1.59694571e-01 -1.05401118e+00 | -4.57895381e+00 -1.59694571e-01 -1.05401118e+00 12 -3.72182282e+01 4.36794477e+00 1.22123047e+01 | -3.72182282e+01 4.36794477e+00 1.22123047e+01 13 5.45141875e+00 -4.43235909e-01 3.29809218e-01 | 5.45141875e+00 -4.43235909e-01 3.29809218e-01 14 3.63457633e+01 -3.76501429e+00 -1.14881027e+01 | 3.63457633e+01 -3.76501429e+00 -1.14881027e+01 15 -4.57895381e+00 -1.59694571e-01 -1.05401118e+00 | -4.57895381e+00 -1.59694571e-01 -1.05401118e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au O, PBC = FTF (Configuration in file "config-AuO-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 15.587306318960707 2^p V(r_1,...,r_N) = 15.587306318960767 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 -6.73876596e+00 -2.27754463e+00 -8.40084206e+00 | -6.73876596e+00 -2.27754463e+00 -8.40084206e+00 1 2.41437830e+01 5.37039566e+00 -2.70939013e+01 | 2.41437830e+01 5.37039566e+00 -2.70939013e+01 2 7.83603963e+00 -1.05983785e+00 9.43393810e+00 | 7.83603963e+00 -1.05983785e+00 9.43393810e+00 3 -2.52410567e+01 -2.03301318e+00 2.60608053e+01 | -2.52410567e+01 -2.03301318e+00 2.60608053e+01 4 -6.73876596e+00 -2.27754463e+00 -8.40084206e+00 | -6.73876596e+00 -2.27754463e+00 -8.40084206e+00 5 2.41437830e+01 5.37039566e+00 -2.70939013e+01 | 2.41437830e+01 5.37039566e+00 -2.70939013e+01 6 7.83603963e+00 -1.05983785e+00 9.43393810e+00 | 7.83603963e+00 -1.05983785e+00 9.43393810e+00 7 -2.52410567e+01 -2.03301318e+00 2.60608053e+01 | -2.52410567e+01 -2.03301318e+00 2.60608053e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au O, PBC = FFT (Configuration in file "config-AuO-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)) = 21.76213993509309 2^p V(r_1,...,r_N) = 21.7621399350922 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 -4.04728489e+00 -4.54850847e+00 -1.26283230e-01 | -4.04728489e+00 -4.54850847e+00 -1.26283230e-01 1 2.73698269e+00 2.58701118e+00 4.21179478e-01 | 2.73698269e+00 2.58701118e+00 4.21179478e-01 2 3.87633730e+01 -2.94044649e+01 4.88618495e+00 | 3.87633730e+01 -2.94044649e+01 4.88618495e+00 3 -3.74530708e+01 3.13659622e+01 -5.18108120e+00 | -3.74530708e+01 3.13659622e+01 -5.18108120e+00 4 -4.04728489e+00 -4.54850847e+00 -1.26283230e-01 | -4.04728489e+00 -4.54850847e+00 -1.26283230e-01 5 2.73698269e+00 2.58701118e+00 4.21179478e-01 | 2.73698269e+00 2.58701118e+00 4.21179478e-01 6 3.87633730e+01 -2.94044649e+01 4.88618495e+00 | 3.87633730e+01 -2.94044649e+01 4.88618495e+00 7 -3.74530708e+01 3.13659622e+01 -5.18108120e+00 | -3.74530708e+01 3.13659622e+01 -5.18108120e+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 (2019-07-20 01:00:43) ===