Model Extended KIM ID = === Verification check vc-periodicity-support start (2020-02-21 01:24:40) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_001 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)) = 654.4082711441057 2^p V(r_1,...,r_N) = 654.4082711449722 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 2.58747786e+01 -5.33779842e+01 -1.44887598e+01 | 2.58747786e+01 -5.33779842e+01 -1.44887598e+01 1 -4.01383339e+01 4.41000885e+01 7.40363856e+00 | -4.01383339e+01 4.41000885e+01 7.40363856e+00 2 -9.03104334e+00 -3.54834431e+01 -1.18153227e+01 | -9.03104334e+00 -3.54834431e+01 -1.18153227e+01 3 2.32945986e+01 4.47613388e+01 1.89004439e+01 | 2.32945986e+01 4.47613388e+01 1.89004439e+01 4 2.58747786e+01 -5.33779842e+01 -1.44887598e+01 | 2.58747786e+01 -5.33779842e+01 -1.44887598e+01 5 -4.01383339e+01 4.41000885e+01 7.40363856e+00 | -4.01383339e+01 4.41000885e+01 7.40363856e+00 6 -9.03104334e+00 -3.54834431e+01 -1.18153227e+01 | -9.03104334e+00 -3.54834431e+01 -1.18153227e+01 7 2.32945986e+01 4.47613388e+01 1.89004439e+01 | 2.32945986e+01 4.47613388e+01 1.89004439e+01 8 2.58747786e+01 -5.33779842e+01 -1.44887598e+01 | 2.58747786e+01 -5.33779842e+01 -1.44887598e+01 9 -4.01383339e+01 4.41000885e+01 7.40363856e+00 | -4.01383339e+01 4.41000885e+01 7.40363856e+00 10 -9.03104334e+00 -3.54834431e+01 -1.18153227e+01 | -9.03104334e+00 -3.54834431e+01 -1.18153227e+01 11 2.32945986e+01 4.47613388e+01 1.89004439e+01 | 2.32945986e+01 4.47613388e+01 1.89004439e+01 12 2.58747786e+01 -5.33779842e+01 -1.44887598e+01 | 2.58747786e+01 -5.33779842e+01 -1.44887598e+01 13 -4.01383339e+01 4.41000885e+01 7.40363856e+00 | -4.01383339e+01 4.41000885e+01 7.40363856e+00 14 -9.03104334e+00 -3.54834431e+01 -1.18153227e+01 | -9.03104334e+00 -3.54834431e+01 -1.18153227e+01 15 2.32945986e+01 4.47613388e+01 1.89004439e+01 | 2.32945986e+01 4.47613388e+01 1.89004439e+01 16 2.58747786e+01 -5.33779842e+01 -1.44887598e+01 | 2.58747786e+01 -5.33779842e+01 -1.44887598e+01 17 -4.01383339e+01 4.41000885e+01 7.40363856e+00 | -4.01383339e+01 4.41000885e+01 7.40363856e+00 18 -9.03104334e+00 -3.54834431e+01 -1.18153227e+01 | -9.03104334e+00 -3.54834431e+01 -1.18153227e+01 19 2.32945986e+01 4.47613388e+01 1.89004439e+01 | 2.32945986e+01 4.47613388e+01 1.89004439e+01 20 2.58747786e+01 -5.33779842e+01 -1.44887598e+01 | 2.58747786e+01 -5.33779842e+01 -1.44887598e+01 21 -4.01383339e+01 4.41000885e+01 7.40363856e+00 | -4.01383339e+01 4.41000885e+01 7.40363856e+00 22 -9.03104334e+00 -3.54834431e+01 -1.18153227e+01 | -9.03104334e+00 -3.54834431e+01 -1.18153227e+01 23 2.32945986e+01 4.47613388e+01 1.89004439e+01 | 2.32945986e+01 4.47613388e+01 1.89004439e+01 24 2.58747786e+01 -5.33779842e+01 -1.44887598e+01 | 2.58747786e+01 -5.33779842e+01 -1.44887598e+01 25 -4.01383339e+01 4.41000885e+01 7.40363856e+00 | -4.01383339e+01 4.41000885e+01 7.40363856e+00 26 -9.03104334e+00 -3.54834431e+01 -1.18153227e+01 | -9.03104334e+00 -3.54834431e+01 -1.18153227e+01 27 2.32945986e+01 4.47613388e+01 1.89004439e+01 | 2.32945986e+01 4.47613388e+01 1.89004439e+01 28 2.58747786e+01 -5.33779842e+01 -1.44887598e+01 | 2.58747786e+01 -5.33779842e+01 -1.44887598e+01 29 -4.01383339e+01 4.41000885e+01 7.40363856e+00 | -4.01383339e+01 4.41000885e+01 7.40363856e+00 30 -9.03104334e+00 -3.54834431e+01 -1.18153227e+01 | -9.03104334e+00 -3.54834431e+01 -1.18153227e+01 31 2.32945986e+01 4.47613388e+01 1.89004439e+01 | 2.32945986e+01 4.47613388e+01 1.89004439e+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)) = 272.4247695799478 2^p V(r_1,...,r_N) = 272.42476957994785 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 3.88190280e+01 5.00009808e+01 -5.30853858e+01 | 3.88190280e+01 5.00009808e+01 -5.30853858e+01 1 -4.85211345e+01 -2.62489036e+01 -5.33271880e+01 | -4.85211345e+01 -2.62489036e+01 -5.33271880e+01 2 -2.82702282e+01 -1.74646606e+01 4.17763932e+01 | -2.82702282e+01 -1.74646606e+01 4.17763932e+01 3 3.79723348e+01 -6.28741664e+00 6.46361806e+01 | 3.79723348e+01 -6.28741664e+00 6.46361806e+01 4 3.88190280e+01 5.00009808e+01 -5.30853858e+01 | 3.88190280e+01 5.00009808e+01 -5.30853858e+01 5 -4.85211345e+01 -2.62489036e+01 -5.33271880e+01 | -4.85211345e+01 -2.62489036e+01 -5.33271880e+01 6 -2.82702282e+01 -1.74646606e+01 4.17763932e+01 | -2.82702282e+01 -1.74646606e+01 4.17763932e+01 7 3.79723348e+01 -6.28741664e+00 6.46361806e+01 | 3.79723348e+01 -6.28741664e+00 6.46361806e+01 8 3.88190280e+01 5.00009808e+01 -5.30853858e+01 | 3.88190280e+01 5.00009808e+01 -5.30853858e+01 9 -4.85211345e+01 -2.62489036e+01 -5.33271880e+01 | -4.85211345e+01 -2.62489036e+01 -5.33271880e+01 10 -2.82702282e+01 -1.74646606e+01 4.17763932e+01 | -2.82702282e+01 -1.74646606e+01 4.17763932e+01 11 3.79723348e+01 -6.28741664e+00 6.46361806e+01 | 3.79723348e+01 -6.28741664e+00 6.46361806e+01 12 3.88190280e+01 5.00009808e+01 -5.30853858e+01 | 3.88190280e+01 5.00009808e+01 -5.30853858e+01 13 -4.85211345e+01 -2.62489036e+01 -5.33271880e+01 | -4.85211345e+01 -2.62489036e+01 -5.33271880e+01 14 -2.82702282e+01 -1.74646606e+01 4.17763932e+01 | -2.82702282e+01 -1.74646606e+01 4.17763932e+01 15 3.79723348e+01 -6.28741664e+00 6.46361806e+01 | 3.79723348e+01 -6.28741664e+00 6.46361806e+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)) = 261.29544176253023 2^p V(r_1,...,r_N) = 261.2954417625305 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 2.45085958e+01 -5.15254747e+01 -2.42981757e+01 | 2.45085958e+01 -5.15254747e+01 -2.42981757e+01 1 -3.43453265e+01 4.92441548e+01 -6.60187489e+00 | -3.43453265e+01 4.92441548e+01 -6.60187489e+00 2 -3.25200343e+01 -5.59205418e+01 1.44811271e+01 | -3.25200343e+01 -5.59205418e+01 1.44811271e+01 3 4.23567650e+01 5.82018616e+01 1.64189235e+01 | 4.23567650e+01 5.82018616e+01 1.64189235e+01 4 2.45085958e+01 -5.15254747e+01 -2.42981757e+01 | 2.45085958e+01 -5.15254747e+01 -2.42981757e+01 5 -3.43453265e+01 4.92441548e+01 -6.60187489e+00 | -3.43453265e+01 4.92441548e+01 -6.60187489e+00 6 -3.25200343e+01 -5.59205418e+01 1.44811271e+01 | -3.25200343e+01 -5.59205418e+01 1.44811271e+01 7 4.23567650e+01 5.82018616e+01 1.64189235e+01 | 4.23567650e+01 5.82018616e+01 1.64189235e+01 8 2.45085958e+01 -5.15254747e+01 -2.42981757e+01 | 2.45085958e+01 -5.15254747e+01 -2.42981757e+01 9 -3.43453265e+01 4.92441548e+01 -6.60187489e+00 | -3.43453265e+01 4.92441548e+01 -6.60187489e+00 10 -3.25200343e+01 -5.59205418e+01 1.44811271e+01 | -3.25200343e+01 -5.59205418e+01 1.44811271e+01 11 4.23567650e+01 5.82018616e+01 1.64189235e+01 | 4.23567650e+01 5.82018616e+01 1.64189235e+01 12 2.45085958e+01 -5.15254747e+01 -2.42981757e+01 | 2.45085958e+01 -5.15254747e+01 -2.42981757e+01 13 -3.43453265e+01 4.92441548e+01 -6.60187489e+00 | -3.43453265e+01 4.92441548e+01 -6.60187489e+00 14 -3.25200343e+01 -5.59205418e+01 1.44811271e+01 | -3.25200343e+01 -5.59205418e+01 1.44811271e+01 15 4.23567650e+01 5.82018616e+01 1.64189235e+01 | 4.23567650e+01 5.82018616e+01 1.64189235e+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)) = 94.7399088778043 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)) = 258.7619599252055 2^p V(r_1,...,r_N) = 258.7619599252054 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)) = 115.06472663388404 2^p V(r_1,...,r_N) = 115.06472663388404 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 -5.96183223e+01 3.37111459e+00 -5.48427587e+01 | -5.96183223e+01 3.37111459e+00 -5.48427587e+01 1 4.04169882e+01 5.98612514e+00 -4.52904895e+01 | 4.04169882e+01 5.98612514e+00 -4.52904895e+01 2 6.22015172e+01 7.70839900e+00 5.58102585e+01 | 6.22015172e+01 7.70839900e+00 5.58102585e+01 3 -4.30001831e+01 -1.70656387e+01 4.43229896e+01 | -4.30001831e+01 -1.70656387e+01 4.43229896e+01 4 -5.96183223e+01 3.37111459e+00 -5.48427587e+01 | -5.96183223e+01 3.37111459e+00 -5.48427587e+01 5 4.04169882e+01 5.98612514e+00 -4.52904895e+01 | 4.04169882e+01 5.98612514e+00 -4.52904895e+01 6 6.22015172e+01 7.70839900e+00 5.58102585e+01 | 6.22015172e+01 7.70839900e+00 5.58102585e+01 7 -4.30001831e+01 -1.70656387e+01 4.43229896e+01 | -4.30001831e+01 -1.70656387e+01 4.43229896e+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)) = 160.3481147736006 2^p V(r_1,...,r_N) = 160.34811477360063 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 -5.84911579e+01 -5.33401294e+01 2.64867686e+01 | -5.84911579e+01 -5.33401294e+01 2.64867686e+01 1 5.92280377e+01 5.17375806e+01 -2.74713749e+01 | 5.92280377e+01 5.17375806e+01 -2.74713749e+01 2 7.75712258e+01 -6.01291096e+01 -9.57577943e+00 | 7.75712258e+01 -6.01291096e+01 -9.57577943e+00 3 -7.83081055e+01 6.17316585e+01 1.05603858e+01 | -7.83081055e+01 6.17316585e+01 1.05603858e+01 4 -5.84911579e+01 -5.33401294e+01 2.64867686e+01 | -5.84911579e+01 -5.33401294e+01 2.64867686e+01 5 5.92280377e+01 5.17375806e+01 -2.74713749e+01 | 5.92280377e+01 5.17375806e+01 -2.74713749e+01 6 7.75712258e+01 -6.01291096e+01 -9.57577943e+00 | 7.75712258e+01 -6.01291096e+01 -9.57577943e+00 7 -7.83081055e+01 6.17316585e+01 1.05603858e+01 | -7.83081055e+01 6.17316585e+01 1.05603858e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 81.37924855548226 2^p V(r_1,...,r_N) = 81.37924855548329 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 1.55141173e+00 2.02110388e+00 8.30939228e-01 | 1.55141173e+00 2.02110388e+00 8.30939228e-01 1 1.18639710e+00 2.97936599e+00 1.66641690e+00 | 1.18639710e+00 2.97936599e+00 1.66641690e+00 2 -6.21658259e-01 -2.65053353e+00 -6.85055572e-01 | -6.21658259e-01 -2.65053353e+00 -6.85055572e-01 3 -2.11615056e+00 -2.34993634e+00 -1.81230055e+00 | -2.11615056e+00 -2.34993634e+00 -1.81230055e+00 4 1.55141173e+00 2.02110388e+00 8.30939228e-01 | 1.55141173e+00 2.02110388e+00 8.30939228e-01 5 1.18639710e+00 2.97936599e+00 1.66641690e+00 | 1.18639710e+00 2.97936599e+00 1.66641690e+00 6 -6.21658259e-01 -2.65053353e+00 -6.85055572e-01 | -6.21658259e-01 -2.65053353e+00 -6.85055572e-01 7 -2.11615056e+00 -2.34993634e+00 -1.81230055e+00 | -2.11615056e+00 -2.34993634e+00 -1.81230055e+00 8 1.55141173e+00 2.02110388e+00 8.30939228e-01 | 1.55141173e+00 2.02110388e+00 8.30939228e-01 9 1.18639710e+00 2.97936599e+00 1.66641690e+00 | 1.18639710e+00 2.97936599e+00 1.66641690e+00 10 -6.21658259e-01 -2.65053353e+00 -6.85055572e-01 | -6.21658259e-01 -2.65053353e+00 -6.85055572e-01 11 -2.11615056e+00 -2.34993634e+00 -1.81230055e+00 | -2.11615056e+00 -2.34993634e+00 -1.81230055e+00 12 1.55141173e+00 2.02110388e+00 8.30939228e-01 | 1.55141173e+00 2.02110388e+00 8.30939228e-01 13 1.18639710e+00 2.97936599e+00 1.66641690e+00 | 1.18639710e+00 2.97936599e+00 1.66641690e+00 14 -6.21658259e-01 -2.65053353e+00 -6.85055572e-01 | -6.21658259e-01 -2.65053353e+00 -6.85055572e-01 15 -2.11615056e+00 -2.34993634e+00 -1.81230055e+00 | -2.11615056e+00 -2.34993634e+00 -1.81230055e+00 16 1.55141173e+00 2.02110388e+00 8.30939228e-01 | 1.55141173e+00 2.02110388e+00 8.30939228e-01 17 1.18639710e+00 2.97936599e+00 1.66641690e+00 | 1.18639710e+00 2.97936599e+00 1.66641690e+00 18 -6.21658259e-01 -2.65053353e+00 -6.85055572e-01 | -6.21658259e-01 -2.65053353e+00 -6.85055572e-01 19 -2.11615056e+00 -2.34993634e+00 -1.81230055e+00 | -2.11615056e+00 -2.34993634e+00 -1.81230055e+00 20 1.55141173e+00 2.02110388e+00 8.30939228e-01 | 1.55141173e+00 2.02110388e+00 8.30939228e-01 21 1.18639710e+00 2.97936599e+00 1.66641690e+00 | 1.18639710e+00 2.97936599e+00 1.66641690e+00 22 -6.21658259e-01 -2.65053353e+00 -6.85055572e-01 | -6.21658259e-01 -2.65053353e+00 -6.85055572e-01 23 -2.11615056e+00 -2.34993634e+00 -1.81230055e+00 | -2.11615056e+00 -2.34993634e+00 -1.81230055e+00 24 1.55141173e+00 2.02110388e+00 8.30939228e-01 | 1.55141173e+00 2.02110388e+00 8.30939228e-01 25 1.18639710e+00 2.97936599e+00 1.66641690e+00 | 1.18639710e+00 2.97936599e+00 1.66641690e+00 26 -6.21658259e-01 -2.65053353e+00 -6.85055572e-01 | -6.21658259e-01 -2.65053353e+00 -6.85055572e-01 27 -2.11615056e+00 -2.34993634e+00 -1.81230055e+00 | -2.11615056e+00 -2.34993634e+00 -1.81230055e+00 28 1.55141173e+00 2.02110388e+00 8.30939228e-01 | 1.55141173e+00 2.02110388e+00 8.30939228e-01 29 1.18639710e+00 2.97936599e+00 1.66641690e+00 | 1.18639710e+00 2.97936599e+00 1.66641690e+00 30 -6.21658259e-01 -2.65053353e+00 -6.85055572e-01 | -6.21658259e-01 -2.65053353e+00 -6.85055572e-01 31 -2.11615056e+00 -2.34993634e+00 -1.81230055e+00 | -2.11615056e+00 -2.34993634e+00 -1.81230055e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 23.07858411251268 2^p V(r_1,...,r_N) = 23.078584112512775 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 -3.35056118e+00 2.85825387e+00 -3.64732794e+00 | -3.35056118e+00 2.85825387e+00 -3.64732794e+00 1 3.87328690e+00 -3.01212029e+00 -3.37616015e+00 | 3.87328690e+00 -3.01212029e+00 -3.37616015e+00 2 -3.06799177e+00 3.16351919e-01 3.77952251e+00 | -3.06799177e+00 3.16351919e-01 3.77952251e+00 3 2.54526605e+00 -1.62485494e-01 3.24396557e+00 | 2.54526605e+00 -1.62485494e-01 3.24396557e+00 4 -3.35056118e+00 2.85825387e+00 -3.64732794e+00 | -3.35056118e+00 2.85825387e+00 -3.64732794e+00 5 3.87328690e+00 -3.01212029e+00 -3.37616015e+00 | 3.87328690e+00 -3.01212029e+00 -3.37616015e+00 6 -3.06799177e+00 3.16351919e-01 3.77952251e+00 | -3.06799177e+00 3.16351919e-01 3.77952251e+00 7 2.54526605e+00 -1.62485494e-01 3.24396557e+00 | 2.54526605e+00 -1.62485494e-01 3.24396557e+00 8 -3.35056118e+00 2.85825387e+00 -3.64732794e+00 | -3.35056118e+00 2.85825387e+00 -3.64732794e+00 9 3.87328690e+00 -3.01212029e+00 -3.37616015e+00 | 3.87328690e+00 -3.01212029e+00 -3.37616015e+00 10 -3.06799177e+00 3.16351919e-01 3.77952251e+00 | -3.06799177e+00 3.16351919e-01 3.77952251e+00 11 2.54526605e+00 -1.62485494e-01 3.24396557e+00 | 2.54526605e+00 -1.62485494e-01 3.24396557e+00 12 -3.35056118e+00 2.85825387e+00 -3.64732794e+00 | -3.35056118e+00 2.85825387e+00 -3.64732794e+00 13 3.87328690e+00 -3.01212029e+00 -3.37616015e+00 | 3.87328690e+00 -3.01212029e+00 -3.37616015e+00 14 -3.06799177e+00 3.16351919e-01 3.77952251e+00 | -3.06799177e+00 3.16351919e-01 3.77952251e+00 15 2.54526605e+00 -1.62485494e-01 3.24396557e+00 | 2.54526605e+00 -1.62485494e-01 3.24396557e+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)) = 20.592801014966792 2^p V(r_1,...,r_N) = 20.592801014966792 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 1.53655662e-01 -5.57327905e+00 4.27515073e+00 | 1.53655662e-01 -5.57327905e+00 4.27515073e+00 1 8.33599400e-01 4.31298696e-01 -5.53017507e+00 | 8.33599400e-01 4.31298696e-01 -5.53017507e+00 2 -9.10422065e-01 1.07732100e+00 4.31491626e+00 | -9.10422065e-01 1.07732100e+00 4.31491626e+00 3 -7.68329968e-02 4.06465936e+00 -3.05989192e+00 | -7.68329968e-02 4.06465936e+00 -3.05989192e+00 4 1.53655662e-01 -5.57327905e+00 4.27515073e+00 | 1.53655662e-01 -5.57327905e+00 4.27515073e+00 5 8.33599400e-01 4.31298696e-01 -5.53017507e+00 | 8.33599400e-01 4.31298696e-01 -5.53017507e+00 6 -9.10422065e-01 1.07732100e+00 4.31491626e+00 | -9.10422065e-01 1.07732100e+00 4.31491626e+00 7 -7.68329968e-02 4.06465936e+00 -3.05989192e+00 | -7.68329968e-02 4.06465936e+00 -3.05989192e+00 8 1.53655662e-01 -5.57327905e+00 4.27515073e+00 | 1.53655662e-01 -5.57327905e+00 4.27515073e+00 9 8.33599400e-01 4.31298696e-01 -5.53017507e+00 | 8.33599400e-01 4.31298696e-01 -5.53017507e+00 10 -9.10422065e-01 1.07732100e+00 4.31491626e+00 | -9.10422065e-01 1.07732100e+00 4.31491626e+00 11 -7.68329968e-02 4.06465936e+00 -3.05989192e+00 | -7.68329968e-02 4.06465936e+00 -3.05989192e+00 12 1.53655662e-01 -5.57327905e+00 4.27515073e+00 | 1.53655662e-01 -5.57327905e+00 4.27515073e+00 13 8.33599400e-01 4.31298696e-01 -5.53017507e+00 | 8.33599400e-01 4.31298696e-01 -5.53017507e+00 14 -9.10422065e-01 1.07732100e+00 4.31491626e+00 | -9.10422065e-01 1.07732100e+00 4.31491626e+00 15 -7.68329968e-02 4.06465936e+00 -3.05989192e+00 | -7.68329968e-02 4.06465936e+00 -3.05989192e+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)) = 3.690087512169364 2^p V(r_1,...,r_N) = 3.6900875121693253 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 2.30505219e+00 -1.92670571e+00 -1.82387884e+00 | 2.30505219e+00 -1.92670571e+00 -1.82387884e+00 1 -2.07342831e+00 1.58471818e+00 -2.18633608e+00 | -2.07342831e+00 1.58471818e+00 -2.18633608e+00 2 -2.39803750e+00 -1.26258068e+00 1.52697716e+00 | -2.39803750e+00 -1.26258068e+00 1.52697716e+00 3 2.16641361e+00 1.60456821e+00 2.48323776e+00 | 2.16641361e+00 1.60456821e+00 2.48323776e+00 4 2.30505219e+00 -1.92670571e+00 -1.82387884e+00 | 2.30505219e+00 -1.92670571e+00 -1.82387884e+00 5 -2.07342831e+00 1.58471818e+00 -2.18633608e+00 | -2.07342831e+00 1.58471818e+00 -2.18633608e+00 6 -2.39803750e+00 -1.26258068e+00 1.52697716e+00 | -2.39803750e+00 -1.26258068e+00 1.52697716e+00 7 2.16641361e+00 1.60456821e+00 2.48323776e+00 | 2.16641361e+00 1.60456821e+00 2.48323776e+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)) = 16.921609874789304 2^p V(r_1,...,r_N) = 16.92160987478927 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 -3.82222924e+00 4.90246606e-01 1.27771615e+00 | -3.82222924e+00 4.90246606e-01 1.27771615e+00 1 3.63319493e+00 -1.76672511e+00 -1.30816810e+00 | 3.63319493e+00 -1.76672511e+00 -1.30816810e+00 2 3.83539672e+00 3.26121914e+00 2.88960330e+00 | 3.83539672e+00 3.26121914e+00 2.88960330e+00 3 -3.64636242e+00 -1.98474064e+00 -2.85915135e+00 | -3.64636242e+00 -1.98474064e+00 -2.85915135e+00 4 -3.82222924e+00 4.90246606e-01 1.27771615e+00 | -3.82222924e+00 4.90246606e-01 1.27771615e+00 5 3.63319493e+00 -1.76672511e+00 -1.30816810e+00 | 3.63319493e+00 -1.76672511e+00 -1.30816810e+00 6 3.83539672e+00 3.26121914e+00 2.88960330e+00 | 3.83539672e+00 3.26121914e+00 2.88960330e+00 7 -3.64636242e+00 -1.98474064e+00 -2.85915135e+00 | -3.64636242e+00 -1.98474064e+00 -2.85915135e+00 8 -3.82222924e+00 4.90246606e-01 1.27771615e+00 | -3.82222924e+00 4.90246606e-01 1.27771615e+00 9 3.63319493e+00 -1.76672511e+00 -1.30816810e+00 | 3.63319493e+00 -1.76672511e+00 -1.30816810e+00 10 3.83539672e+00 3.26121914e+00 2.88960330e+00 | 3.83539672e+00 3.26121914e+00 2.88960330e+00 11 -3.64636242e+00 -1.98474064e+00 -2.85915135e+00 | -3.64636242e+00 -1.98474064e+00 -2.85915135e+00 12 -3.82222924e+00 4.90246606e-01 1.27771615e+00 | -3.82222924e+00 4.90246606e-01 1.27771615e+00 13 3.63319493e+00 -1.76672511e+00 -1.30816810e+00 | 3.63319493e+00 -1.76672511e+00 -1.30816810e+00 14 3.83539672e+00 3.26121914e+00 2.88960330e+00 | 3.83539672e+00 3.26121914e+00 2.88960330e+00 15 -3.64636242e+00 -1.98474064e+00 -2.85915135e+00 | -3.64636242e+00 -1.98474064e+00 -2.85915135e+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)) = 3.6128817023018973 2^p V(r_1,...,r_N) = 3.6128817023018915 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 7.28613334e-01 -2.50558889e+00 -6.09653193e-01 | 7.28613334e-01 -2.50558889e+00 -6.09653193e-01 1 -7.26795082e-01 2.65333172e+00 -7.03438122e-01 | -7.26795082e-01 2.65333172e+00 -7.03438122e-01 2 -7.50898824e-01 9.97470653e-01 7.90368572e-01 | -7.50898824e-01 9.97470653e-01 7.90368572e-01 3 7.49080572e-01 -1.14521348e+00 5.22722742e-01 | 7.49080572e-01 -1.14521348e+00 5.22722742e-01 4 7.28613334e-01 -2.50558889e+00 -6.09653193e-01 | 7.28613334e-01 -2.50558889e+00 -6.09653193e-01 5 -7.26795082e-01 2.65333172e+00 -7.03438122e-01 | -7.26795082e-01 2.65333172e+00 -7.03438122e-01 6 -7.50898824e-01 9.97470653e-01 7.90368572e-01 | -7.50898824e-01 9.97470653e-01 7.90368572e-01 7 7.49080572e-01 -1.14521348e+00 5.22722742e-01 | 7.49080572e-01 -1.14521348e+00 5.22722742e-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)) = 15.343142557937293 2^p V(r_1,...,r_N) = 15.3431425579373 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 -1.04436454e+01 -1.70124078e+01 4.51482390e+00 | -1.04436454e+01 -1.70124078e+01 4.51482390e+00 1 9.72080739e+00 1.81857759e+01 -3.63577971e+00 | 9.72080739e+00 1.81857759e+01 -3.63577971e+00 2 6.67171505e+00 -9.56007961e+00 -1.92280017e+00 | 6.67171505e+00 -9.56007961e+00 -1.92280017e+00 3 -5.94887701e+00 8.38671153e+00 1.04375598e+00 | -5.94887701e+00 8.38671153e+00 1.04375598e+00 4 -1.04436454e+01 -1.70124078e+01 4.51482390e+00 | -1.04436454e+01 -1.70124078e+01 4.51482390e+00 5 9.72080739e+00 1.81857759e+01 -3.63577971e+00 | 9.72080739e+00 1.81857759e+01 -3.63577971e+00 6 6.67171505e+00 -9.56007961e+00 -1.92280017e+00 | 6.67171505e+00 -9.56007961e+00 -1.92280017e+00 7 -5.94887701e+00 8.38671153e+00 1.04375598e+00 | -5.94887701e+00 8.38671153e+00 1.04375598e+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)) = 203.88845586135207 2^p V(r_1,...,r_N) = 203.88845586135307 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 -6.26313007e+00 1.80229253e+00 -3.87688710e+00 | -6.26313007e+00 1.80229253e+00 -3.87688710e+00 1 4.49414262e+00 -2.29320558e+00 -3.99869529e-01 | 4.49414262e+00 -2.29320558e+00 -3.99869529e-01 2 3.83939369e+01 3.01188335e+01 -1.10090487e+01 | 3.83939369e+01 3.01188335e+01 -1.10090487e+01 3 -3.66249494e+01 -2.96279204e+01 1.52858053e+01 | -3.66249494e+01 -2.96279204e+01 1.52858053e+01 4 -6.26313007e+00 1.80229253e+00 -3.87688710e+00 | -6.26313007e+00 1.80229253e+00 -3.87688710e+00 5 4.49414262e+00 -2.29320558e+00 -3.99869529e-01 | 4.49414262e+00 -2.29320558e+00 -3.99869529e-01 6 3.83939369e+01 3.01188335e+01 -1.10090487e+01 | 3.83939369e+01 3.01188335e+01 -1.10090487e+01 7 -3.66249494e+01 -2.96279204e+01 1.52858053e+01 | -3.66249494e+01 -2.96279204e+01 1.52858053e+01 8 -6.26313007e+00 1.80229253e+00 -3.87688710e+00 | -6.26313007e+00 1.80229253e+00 -3.87688710e+00 9 4.49414262e+00 -2.29320558e+00 -3.99869529e-01 | 4.49414262e+00 -2.29320558e+00 -3.99869529e-01 10 3.83939369e+01 3.01188335e+01 -1.10090487e+01 | 3.83939369e+01 3.01188335e+01 -1.10090487e+01 11 -3.66249494e+01 -2.96279204e+01 1.52858053e+01 | -3.66249494e+01 -2.96279204e+01 1.52858053e+01 12 -6.26313007e+00 1.80229253e+00 -3.87688710e+00 | -6.26313007e+00 1.80229253e+00 -3.87688710e+00 13 4.49414262e+00 -2.29320558e+00 -3.99869529e-01 | 4.49414262e+00 -2.29320558e+00 -3.99869529e-01 14 3.83939369e+01 3.01188335e+01 -1.10090487e+01 | 3.83939369e+01 3.01188335e+01 -1.10090487e+01 15 -3.66249494e+01 -2.96279204e+01 1.52858053e+01 | -3.66249494e+01 -2.96279204e+01 1.52858053e+01 16 -6.26313007e+00 1.80229253e+00 -3.87688710e+00 | -6.26313007e+00 1.80229253e+00 -3.87688710e+00 17 4.49414262e+00 -2.29320558e+00 -3.99869529e-01 | 4.49414262e+00 -2.29320558e+00 -3.99869529e-01 18 3.83939369e+01 3.01188335e+01 -1.10090487e+01 | 3.83939369e+01 3.01188335e+01 -1.10090487e+01 19 -3.66249494e+01 -2.96279204e+01 1.52858053e+01 | -3.66249494e+01 -2.96279204e+01 1.52858053e+01 20 -6.26313007e+00 1.80229253e+00 -3.87688710e+00 | -6.26313007e+00 1.80229253e+00 -3.87688710e+00 21 4.49414262e+00 -2.29320558e+00 -3.99869529e-01 | 4.49414262e+00 -2.29320558e+00 -3.99869529e-01 22 3.83939369e+01 3.01188335e+01 -1.10090487e+01 | 3.83939369e+01 3.01188335e+01 -1.10090487e+01 23 -3.66249494e+01 -2.96279204e+01 1.52858053e+01 | -3.66249494e+01 -2.96279204e+01 1.52858053e+01 24 -6.26313007e+00 1.80229253e+00 -3.87688710e+00 | -6.26313007e+00 1.80229253e+00 -3.87688710e+00 25 4.49414262e+00 -2.29320558e+00 -3.99869529e-01 | 4.49414262e+00 -2.29320558e+00 -3.99869529e-01 26 3.83939369e+01 3.01188335e+01 -1.10090487e+01 | 3.83939369e+01 3.01188335e+01 -1.10090487e+01 27 -3.66249494e+01 -2.96279204e+01 1.52858053e+01 | -3.66249494e+01 -2.96279204e+01 1.52858053e+01 28 -6.26313007e+00 1.80229253e+00 -3.87688710e+00 | -6.26313007e+00 1.80229253e+00 -3.87688710e+00 29 4.49414262e+00 -2.29320558e+00 -3.99869529e-01 | 4.49414262e+00 -2.29320558e+00 -3.99869529e-01 30 3.83939369e+01 3.01188335e+01 -1.10090487e+01 | 3.83939369e+01 3.01188335e+01 -1.10090487e+01 31 -3.66249494e+01 -2.96279204e+01 1.52858053e+01 | -3.66249494e+01 -2.96279204e+01 1.52858053e+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)) = 59.44182132835158 2^p V(r_1,...,r_N) = 59.44182132835163 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 -1.86195744e+01 -1.78539536e+01 7.48758931e+00 | -1.86195744e+01 -1.78539536e+01 7.48758931e+00 1 1.94474150e+01 1.71960727e+01 -1.69729197e+01 | 1.94474150e+01 1.71960727e+01 -1.69729197e+01 2 2.85686656e+00 -2.66823413e+00 5.02096776e+00 | 2.85686656e+00 -2.66823413e+00 5.02096776e+00 3 -3.68470714e+00 3.32611504e+00 4.46436266e+00 | -3.68470714e+00 3.32611504e+00 4.46436266e+00 4 -1.86195744e+01 -1.78539536e+01 7.48758931e+00 | -1.86195744e+01 -1.78539536e+01 7.48758931e+00 5 1.94474150e+01 1.71960727e+01 -1.69729197e+01 | 1.94474150e+01 1.71960727e+01 -1.69729197e+01 6 2.85686656e+00 -2.66823413e+00 5.02096776e+00 | 2.85686656e+00 -2.66823413e+00 5.02096776e+00 7 -3.68470714e+00 3.32611504e+00 4.46436266e+00 | -3.68470714e+00 3.32611504e+00 4.46436266e+00 8 -1.86195744e+01 -1.78539536e+01 7.48758931e+00 | -1.86195744e+01 -1.78539536e+01 7.48758931e+00 9 1.94474150e+01 1.71960727e+01 -1.69729197e+01 | 1.94474150e+01 1.71960727e+01 -1.69729197e+01 10 2.85686656e+00 -2.66823413e+00 5.02096776e+00 | 2.85686656e+00 -2.66823413e+00 5.02096776e+00 11 -3.68470714e+00 3.32611504e+00 4.46436266e+00 | -3.68470714e+00 3.32611504e+00 4.46436266e+00 12 -1.86195744e+01 -1.78539536e+01 7.48758931e+00 | -1.86195744e+01 -1.78539536e+01 7.48758931e+00 13 1.94474150e+01 1.71960727e+01 -1.69729197e+01 | 1.94474150e+01 1.71960727e+01 -1.69729197e+01 14 2.85686656e+00 -2.66823413e+00 5.02096776e+00 | 2.85686656e+00 -2.66823413e+00 5.02096776e+00 15 -3.68470714e+00 3.32611504e+00 4.46436266e+00 | -3.68470714e+00 3.32611504e+00 4.46436266e+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)) = 26.707133139429832 2^p V(r_1,...,r_N) = 26.707133139429835 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 3.30438606e-01 -2.54009451e+01 -5.30951023e+00 | 3.30438606e-01 -2.54009451e+01 -5.30951023e+00 1 -4.28846532e-01 2.54987742e+01 4.84740451e+00 | -4.28846532e-01 2.54987742e+01 4.84740451e+00 2 -7.11014711e-02 -4.49280984e+00 2.51831436e-01 | -7.11014711e-02 -4.49280984e+00 2.51831436e-01 3 1.69509398e-01 4.39498068e+00 2.10274284e-01 | 1.69509398e-01 4.39498068e+00 2.10274284e-01 4 3.30438606e-01 -2.54009451e+01 -5.30951023e+00 | 3.30438606e-01 -2.54009451e+01 -5.30951023e+00 5 -4.28846532e-01 2.54987742e+01 4.84740451e+00 | -4.28846532e-01 2.54987742e+01 4.84740451e+00 6 -7.11014711e-02 -4.49280984e+00 2.51831436e-01 | -7.11014711e-02 -4.49280984e+00 2.51831436e-01 7 1.69509398e-01 4.39498068e+00 2.10274284e-01 | 1.69509398e-01 4.39498068e+00 2.10274284e-01 8 3.30438606e-01 -2.54009451e+01 -5.30951023e+00 | 3.30438606e-01 -2.54009451e+01 -5.30951023e+00 9 -4.28846532e-01 2.54987742e+01 4.84740451e+00 | -4.28846532e-01 2.54987742e+01 4.84740451e+00 10 -7.11014711e-02 -4.49280984e+00 2.51831436e-01 | -7.11014711e-02 -4.49280984e+00 2.51831436e-01 11 1.69509398e-01 4.39498068e+00 2.10274284e-01 | 1.69509398e-01 4.39498068e+00 2.10274284e-01 12 3.30438606e-01 -2.54009451e+01 -5.30951023e+00 | 3.30438606e-01 -2.54009451e+01 -5.30951023e+00 13 -4.28846532e-01 2.54987742e+01 4.84740451e+00 | -4.28846532e-01 2.54987742e+01 4.84740451e+00 14 -7.11014711e-02 -4.49280984e+00 2.51831436e-01 | -7.11014711e-02 -4.49280984e+00 2.51831436e-01 15 1.69509398e-01 4.39498068e+00 2.10274284e-01 | 1.69509398e-01 4.39498068e+00 2.10274284e-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)) = 19.12963022816952 2^p V(r_1,...,r_N) = 19.12963022816955 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.21088250e+00 -9.63207093e+00 -2.89845968e+01 | -8.21088250e+00 -9.63207093e+00 -2.89845968e+01 1 -9.32528783e-03 5.60522034e+00 -5.29898271e+00 | -9.32528783e-03 5.60522034e+00 -5.29898271e+00 2 1.02552560e+01 -1.68804157e+00 3.01731107e+01 | 1.02552560e+01 -1.68804157e+00 3.01731107e+01 3 -2.03504817e+00 5.71489215e+00 4.11046874e+00 | -2.03504817e+00 5.71489215e+00 4.11046874e+00 4 -8.21088250e+00 -9.63207093e+00 -2.89845968e+01 | -8.21088250e+00 -9.63207093e+00 -2.89845968e+01 5 -9.32528783e-03 5.60522034e+00 -5.29898271e+00 | -9.32528783e-03 5.60522034e+00 -5.29898271e+00 6 1.02552560e+01 -1.68804157e+00 3.01731107e+01 | 1.02552560e+01 -1.68804157e+00 3.01731107e+01 7 -2.03504817e+00 5.71489215e+00 4.11046874e+00 | -2.03504817e+00 5.71489215e+00 4.11046874e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 2.88106469619646 2^p V(r_1,...,r_N) = 2.8810646961969013 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 -1.76818477e+01 1.40655079e+00 -7.46298492e+00 | -1.76818477e+01 1.40655079e+00 -7.46298492e+00 1 5.02047997e+00 -1.02057661e+00 -2.13025469e+00 | 5.02047997e+00 -1.02057661e+00 -2.13025469e+00 2 1.78546313e+01 -9.66889641e-01 7.38243818e+00 | 1.78546313e+01 -9.66889641e-01 7.38243818e+00 3 -5.19326360e+00 5.80915463e-01 2.21080143e+00 | -5.19326360e+00 5.80915463e-01 2.21080143e+00 4 -1.76818477e+01 1.40655079e+00 -7.46298492e+00 | -1.76818477e+01 1.40655079e+00 -7.46298492e+00 5 5.02047997e+00 -1.02057661e+00 -2.13025469e+00 | 5.02047997e+00 -1.02057661e+00 -2.13025469e+00 6 1.78546313e+01 -9.66889641e-01 7.38243818e+00 | 1.78546313e+01 -9.66889641e-01 7.38243818e+00 7 -5.19326360e+00 5.80915463e-01 2.21080143e+00 | -5.19326360e+00 5.80915463e-01 2.21080143e+00 8 -1.76818477e+01 1.40655079e+00 -7.46298492e+00 | -1.76818477e+01 1.40655079e+00 -7.46298492e+00 9 5.02047997e+00 -1.02057661e+00 -2.13025469e+00 | 5.02047997e+00 -1.02057661e+00 -2.13025469e+00 10 1.78546313e+01 -9.66889641e-01 7.38243818e+00 | 1.78546313e+01 -9.66889641e-01 7.38243818e+00 11 -5.19326360e+00 5.80915463e-01 2.21080143e+00 | -5.19326360e+00 5.80915463e-01 2.21080143e+00 12 -1.76818477e+01 1.40655079e+00 -7.46298492e+00 | -1.76818477e+01 1.40655079e+00 -7.46298492e+00 13 5.02047997e+00 -1.02057661e+00 -2.13025469e+00 | 5.02047997e+00 -1.02057661e+00 -2.13025469e+00 14 1.78546313e+01 -9.66889641e-01 7.38243818e+00 | 1.78546313e+01 -9.66889641e-01 7.38243818e+00 15 -5.19326360e+00 5.80915463e-01 2.21080143e+00 | -5.19326360e+00 5.80915463e-01 2.21080143e+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)) = 18.55882483837948 2^p V(r_1,...,r_N) = 18.558824838379408 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 -1.17168745e+01 -1.53293873e+01 -3.33307021e+01 | -1.17168745e+01 -1.53293873e+01 -3.33307021e+01 1 5.33960069e+00 2.94376263e+00 -8.86978330e+00 | 5.33960069e+00 2.94376263e+00 -8.86978330e+00 2 4.96190038e+00 -4.35881002e+00 9.25097664e+00 | 4.96190038e+00 -4.35881002e+00 9.25097664e+00 3 1.41537343e+00 1.67444347e+01 3.29495087e+01 | 1.41537343e+00 1.67444347e+01 3.29495087e+01 4 -1.17168745e+01 -1.53293873e+01 -3.33307021e+01 | -1.17168745e+01 -1.53293873e+01 -3.33307021e+01 5 5.33960069e+00 2.94376263e+00 -8.86978330e+00 | 5.33960069e+00 2.94376263e+00 -8.86978330e+00 6 4.96190038e+00 -4.35881002e+00 9.25097664e+00 | 4.96190038e+00 -4.35881002e+00 9.25097664e+00 7 1.41537343e+00 1.67444347e+01 3.29495087e+01 | 1.41537343e+00 1.67444347e+01 3.29495087e+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)) = 17.071462128260052 2^p V(r_1,...,r_N) = 17.07146212826005 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 -5.59174012e+00 -7.63127594e+00 -1.90463853e+00 | -5.59174012e+00 -7.63127594e+00 -1.90463853e+00 1 6.72932955e+00 6.60874427e+00 3.34252387e-01 | 6.72932955e+00 6.60874427e+00 3.34252387e-01 2 3.83564602e+01 -3.10328376e+01 5.90617655e+00 | 3.83564602e+01 -3.10328376e+01 5.90617655e+00 3 -3.94940497e+01 3.20553693e+01 -4.33579041e+00 | -3.94940497e+01 3.20553693e+01 -4.33579041e+00 4 -5.59174012e+00 -7.63127594e+00 -1.90463853e+00 | -5.59174012e+00 -7.63127594e+00 -1.90463853e+00 5 6.72932955e+00 6.60874427e+00 3.34252387e-01 | 6.72932955e+00 6.60874427e+00 3.34252387e-01 6 3.83564602e+01 -3.10328376e+01 5.90617655e+00 | 3.83564602e+01 -3.10328376e+01 5.90617655e+00 7 -3.94940497e+01 3.20553693e+01 -4.33579041e+00 | -3.94940497e+01 3.20553693e+01 -4.33579041e+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 (2020-02-21 01:24:56) ===