Model Extended KIM ID = === Verification check vc-periodicity-support start (2022-11-29 18:20:56) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Hybrid_DuanXieGuo_2019__SM_016305073020_000 Supported species : He Ta random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = He, PBC = TTT (Configuration in file "config-He-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)) = 692.9906749420018 2^p V(r_1,...,r_N) = 692.9906749420072 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 3.35241861e+01 -7.07787774e+01 -2.16174764e+01 | 3.35241861e+01 -7.07787774e+01 -2.16174764e+01 1 -5.37996344e+01 5.67247232e+01 1.04393494e+01 | -5.37996344e+01 5.67247232e+01 1.04393494e+01 2 -9.24680618e+00 -4.39314054e+01 -1.67724703e+01 | -9.24680618e+00 -4.39314054e+01 -1.67724703e+01 3 2.95222545e+01 5.79854596e+01 2.79505973e+01 | 2.95222545e+01 5.79854596e+01 2.79505973e+01 4 3.35241861e+01 -7.07787774e+01 -2.16174764e+01 | 3.35241861e+01 -7.07787774e+01 -2.16174764e+01 5 -5.37996344e+01 5.67247232e+01 1.04393494e+01 | -5.37996344e+01 5.67247232e+01 1.04393494e+01 6 -9.24680618e+00 -4.39314054e+01 -1.67724703e+01 | -9.24680618e+00 -4.39314054e+01 -1.67724703e+01 7 2.95222545e+01 5.79854596e+01 2.79505973e+01 | 2.95222545e+01 5.79854596e+01 2.79505973e+01 8 3.35241861e+01 -7.07787774e+01 -2.16174764e+01 | 3.35241861e+01 -7.07787774e+01 -2.16174764e+01 9 -5.37996344e+01 5.67247232e+01 1.04393494e+01 | -5.37996344e+01 5.67247232e+01 1.04393494e+01 10 -9.24680618e+00 -4.39314054e+01 -1.67724703e+01 | -9.24680618e+00 -4.39314054e+01 -1.67724703e+01 11 2.95222545e+01 5.79854596e+01 2.79505973e+01 | 2.95222545e+01 5.79854596e+01 2.79505973e+01 12 3.35241861e+01 -7.07787774e+01 -2.16174764e+01 | 3.35241861e+01 -7.07787774e+01 -2.16174764e+01 13 -5.37996344e+01 5.67247232e+01 1.04393494e+01 | -5.37996344e+01 5.67247232e+01 1.04393494e+01 14 -9.24680618e+00 -4.39314054e+01 -1.67724703e+01 | -9.24680618e+00 -4.39314054e+01 -1.67724703e+01 15 2.95222545e+01 5.79854596e+01 2.79505973e+01 | 2.95222545e+01 5.79854596e+01 2.79505973e+01 16 3.35241861e+01 -7.07787774e+01 -2.16174764e+01 | 3.35241861e+01 -7.07787774e+01 -2.16174764e+01 17 -5.37996344e+01 5.67247232e+01 1.04393494e+01 | -5.37996344e+01 5.67247232e+01 1.04393494e+01 18 -9.24680618e+00 -4.39314054e+01 -1.67724703e+01 | -9.24680618e+00 -4.39314054e+01 -1.67724703e+01 19 2.95222545e+01 5.79854596e+01 2.79505973e+01 | 2.95222545e+01 5.79854596e+01 2.79505973e+01 20 3.35241861e+01 -7.07787774e+01 -2.16174764e+01 | 3.35241861e+01 -7.07787774e+01 -2.16174764e+01 21 -5.37996344e+01 5.67247232e+01 1.04393494e+01 | -5.37996344e+01 5.67247232e+01 1.04393494e+01 22 -9.24680618e+00 -4.39314054e+01 -1.67724703e+01 | -9.24680618e+00 -4.39314054e+01 -1.67724703e+01 23 2.95222545e+01 5.79854596e+01 2.79505973e+01 | 2.95222545e+01 5.79854596e+01 2.79505973e+01 24 3.35241861e+01 -7.07787774e+01 -2.16174764e+01 | 3.35241861e+01 -7.07787774e+01 -2.16174764e+01 25 -5.37996344e+01 5.67247232e+01 1.04393494e+01 | -5.37996344e+01 5.67247232e+01 1.04393494e+01 26 -9.24680618e+00 -4.39314054e+01 -1.67724703e+01 | -9.24680618e+00 -4.39314054e+01 -1.67724703e+01 27 2.95222545e+01 5.79854596e+01 2.79505973e+01 | 2.95222545e+01 5.79854596e+01 2.79505973e+01 28 3.35241861e+01 -7.07787774e+01 -2.16174764e+01 | 3.35241861e+01 -7.07787774e+01 -2.16174764e+01 29 -5.37996344e+01 5.67247232e+01 1.04393494e+01 | -5.37996344e+01 5.67247232e+01 1.04393494e+01 30 -9.24680618e+00 -4.39314054e+01 -1.67724703e+01 | -9.24680618e+00 -4.39314054e+01 -1.67724703e+01 31 2.95222545e+01 5.79854596e+01 2.79505973e+01 | 2.95222545e+01 5.79854596e+01 2.79505973e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = He, PBC = TTF (Configuration in file "config-He-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)) = 244.76239076253685 2^p V(r_1,...,r_N) = 244.76239076253688 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 5.02333608e+01 6.79305672e+01 -6.73211883e+01 | 5.02333608e+01 6.79305672e+01 -6.73211883e+01 1 -6.41430606e+01 -3.46298266e+01 -6.54310361e+01 | -6.41430606e+01 -3.46298266e+01 -6.54310361e+01 2 -3.44522792e+01 -2.36808642e+01 5.02950689e+01 | -3.44522792e+01 -2.36808642e+01 5.02950689e+01 3 4.83619790e+01 -9.61987633e+00 8.24571556e+01 | 4.83619790e+01 -9.61987633e+00 8.24571556e+01 4 5.02333608e+01 6.79305672e+01 -6.73211883e+01 | 5.02333608e+01 6.79305672e+01 -6.73211883e+01 5 -6.41430606e+01 -3.46298266e+01 -6.54310361e+01 | -6.41430606e+01 -3.46298266e+01 -6.54310361e+01 6 -3.44522792e+01 -2.36808642e+01 5.02950689e+01 | -3.44522792e+01 -2.36808642e+01 5.02950689e+01 7 4.83619790e+01 -9.61987633e+00 8.24571556e+01 | 4.83619790e+01 -9.61987633e+00 8.24571556e+01 8 5.02333608e+01 6.79305672e+01 -6.73211883e+01 | 5.02333608e+01 6.79305672e+01 -6.73211883e+01 9 -6.41430606e+01 -3.46298266e+01 -6.54310361e+01 | -6.41430606e+01 -3.46298266e+01 -6.54310361e+01 10 -3.44522792e+01 -2.36808642e+01 5.02950689e+01 | -3.44522792e+01 -2.36808642e+01 5.02950689e+01 11 4.83619790e+01 -9.61987633e+00 8.24571556e+01 | 4.83619790e+01 -9.61987633e+00 8.24571556e+01 12 5.02333608e+01 6.79305672e+01 -6.73211883e+01 | 5.02333608e+01 6.79305672e+01 -6.73211883e+01 13 -6.41430606e+01 -3.46298266e+01 -6.54310361e+01 | -6.41430606e+01 -3.46298266e+01 -6.54310361e+01 14 -3.44522792e+01 -2.36808642e+01 5.02950689e+01 | -3.44522792e+01 -2.36808642e+01 5.02950689e+01 15 4.83619790e+01 -9.61987633e+00 8.24571556e+01 | 4.83619790e+01 -9.61987633e+00 8.24571556e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = He, PBC = TFT (Configuration in file "config-He-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)) = 226.60917207743609 2^p V(r_1,...,r_N) = 226.60917207743603 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 2.93297162e+01 -6.33797549e+01 -3.15960310e+01 | 2.93297162e+01 -6.33797549e+01 -3.15960310e+01 1 -4.25076707e+01 5.87356335e+01 -7.70668045e+00 | -4.25076707e+01 5.87356335e+01 -7.70668045e+00 2 -4.19630271e+01 -6.92160755e+01 1.76976074e+01 | -4.19630271e+01 -6.92160755e+01 1.76976074e+01 3 5.51409815e+01 7.38601969e+01 2.16051040e+01 | 5.51409815e+01 7.38601969e+01 2.16051040e+01 4 2.93297162e+01 -6.33797549e+01 -3.15960310e+01 | 2.93297162e+01 -6.33797549e+01 -3.15960310e+01 5 -4.25076707e+01 5.87356335e+01 -7.70668045e+00 | -4.25076707e+01 5.87356335e+01 -7.70668045e+00 6 -4.19630271e+01 -6.92160755e+01 1.76976074e+01 | -4.19630271e+01 -6.92160755e+01 1.76976074e+01 7 5.51409815e+01 7.38601969e+01 2.16051040e+01 | 5.51409815e+01 7.38601969e+01 2.16051040e+01 8 2.93297162e+01 -6.33797549e+01 -3.15960310e+01 | 2.93297162e+01 -6.33797549e+01 -3.15960310e+01 9 -4.25076707e+01 5.87356335e+01 -7.70668045e+00 | -4.25076707e+01 5.87356335e+01 -7.70668045e+00 10 -4.19630271e+01 -6.92160755e+01 1.76976074e+01 | -4.19630271e+01 -6.92160755e+01 1.76976074e+01 11 5.51409815e+01 7.38601969e+01 2.16051040e+01 | 5.51409815e+01 7.38601969e+01 2.16051040e+01 12 2.93297162e+01 -6.33797549e+01 -3.15960310e+01 | 2.93297162e+01 -6.33797549e+01 -3.15960310e+01 13 -4.25076707e+01 5.87356335e+01 -7.70668045e+00 | -4.25076707e+01 5.87356335e+01 -7.70668045e+00 14 -4.19630271e+01 -6.92160755e+01 1.76976074e+01 | -4.19630271e+01 -6.92160755e+01 1.76976074e+01 15 5.51409815e+01 7.38601969e+01 2.16051040e+01 | 5.51409815e+01 7.38601969e+01 2.16051040e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = He, PBC = TFF (Configuration in file "config-He-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)) = 63.387974029026346 2^p V(r_1,...,r_N) = 63.387974029026324 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 2.88120497e+01 -6.07823782e+01 -4.56809049e+01 | 2.88120497e+01 -6.07823782e+01 -4.56809049e+01 1 -3.41251551e+01 5.26074853e+01 -4.26250232e+01 | -3.41251551e+01 5.26074853e+01 -4.26250232e+01 2 -2.85603682e+01 -4.79181599e+01 4.44177821e+01 | -2.85603682e+01 -4.79181599e+01 4.44177821e+01 3 3.38734736e+01 5.60930529e+01 4.38881461e+01 | 3.38734736e+01 5.60930529e+01 4.38881461e+01 4 2.88120497e+01 -6.07823782e+01 -4.56809049e+01 | 2.88120497e+01 -6.07823782e+01 -4.56809049e+01 5 -3.41251551e+01 5.26074853e+01 -4.26250232e+01 | -3.41251551e+01 5.26074853e+01 -4.26250232e+01 6 -2.85603682e+01 -4.79181599e+01 4.44177821e+01 | -2.85603682e+01 -4.79181599e+01 4.44177821e+01 7 3.38734736e+01 5.60930529e+01 4.38881461e+01 | 3.38734736e+01 5.60930529e+01 4.38881461e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = He, PBC = FTT (Configuration in file "config-He-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)) = 224.64363811587265 2^p V(r_1,...,r_N) = 224.64363811587256 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 -5.13231982e+01 6.01442128e-01 -1.41281530e+01 | -5.13231982e+01 6.01442128e-01 -1.41281530e+01 1 5.04510622e+01 -4.35156076e+01 2.94976417e+01 | 5.04510622e+01 -4.35156076e+01 2.94976417e+01 2 5.97925128e+01 5.03110100e+01 -4.31171155e+01 | 5.97925128e+01 5.03110100e+01 -4.31171155e+01 3 -5.89203768e+01 -7.39684445e+00 2.77476268e+01 | -5.89203768e+01 -7.39684445e+00 2.77476268e+01 4 -5.13231982e+01 6.01442128e-01 -1.41281530e+01 | -5.13231982e+01 6.01442128e-01 -1.41281530e+01 5 5.04510622e+01 -4.35156076e+01 2.94976417e+01 | 5.04510622e+01 -4.35156076e+01 2.94976417e+01 6 5.97925128e+01 5.03110100e+01 -4.31171155e+01 | 5.97925128e+01 5.03110100e+01 -4.31171155e+01 7 -5.89203768e+01 -7.39684445e+00 2.77476268e+01 | -5.89203768e+01 -7.39684445e+00 2.77476268e+01 8 -5.13231982e+01 6.01442128e-01 -1.41281530e+01 | -5.13231982e+01 6.01442128e-01 -1.41281530e+01 9 5.04510622e+01 -4.35156076e+01 2.94976417e+01 | 5.04510622e+01 -4.35156076e+01 2.94976417e+01 10 5.97925128e+01 5.03110100e+01 -4.31171155e+01 | 5.97925128e+01 5.03110100e+01 -4.31171155e+01 11 -5.89203768e+01 -7.39684445e+00 2.77476268e+01 | -5.89203768e+01 -7.39684445e+00 2.77476268e+01 12 -5.13231982e+01 6.01442128e-01 -1.41281530e+01 | -5.13231982e+01 6.01442128e-01 -1.41281530e+01 13 5.04510622e+01 -4.35156076e+01 2.94976417e+01 | 5.04510622e+01 -4.35156076e+01 2.94976417e+01 14 5.97925128e+01 5.03110100e+01 -4.31171155e+01 | 5.97925128e+01 5.03110100e+01 -4.31171155e+01 15 -5.89203768e+01 -7.39684445e+00 2.77476268e+01 | -5.89203768e+01 -7.39684445e+00 2.77476268e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = He, PBC = FTF (Configuration in file "config-He-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)) = 85.95944891233812 2^p V(r_1,...,r_N) = 85.95944891233812 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 -7.36718282e+01 -6.47197178e+00 -6.22766889e+01 | -7.36718282e+01 -6.47197178e+00 -6.22766889e+01 1 4.91550744e+01 1.62251729e+01 -5.24143994e+01 | 4.91550744e+01 1.62251729e+01 -5.24143994e+01 2 7.44295107e+01 5.35512668e+00 6.63512445e+01 | 7.44295107e+01 5.35512668e+00 6.63512445e+01 3 -4.99127569e+01 -1.51083278e+01 4.83398438e+01 | -4.99127569e+01 -1.51083278e+01 4.83398438e+01 4 -7.36718282e+01 -6.47197178e+00 -6.22766889e+01 | -7.36718282e+01 -6.47197178e+00 -6.22766889e+01 5 4.91550744e+01 1.62251729e+01 -5.24143994e+01 | 4.91550744e+01 1.62251729e+01 -5.24143994e+01 6 7.44295107e+01 5.35512668e+00 6.63512445e+01 | 7.44295107e+01 5.35512668e+00 6.63512445e+01 7 -4.99127569e+01 -1.51083278e+01 4.83398438e+01 | -4.99127569e+01 -1.51083278e+01 4.83398438e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = He, PBC = FFT (Configuration in file "config-He-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)) = 143.5083898867444 2^p V(r_1,...,r_N) = 143.50838988674437 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 -7.42069435e+01 -6.33031915e+01 3.93381304e+01 | -7.42069435e+01 -6.33031915e+01 3.93381304e+01 1 7.15540733e+01 6.18837664e+01 -3.63540819e+01 | 7.15540733e+01 6.18837664e+01 -3.63540819e+01 2 1.01397106e+02 -7.54673572e+01 -1.63726215e+01 | 1.01397106e+02 -7.54673572e+01 -1.63726215e+01 3 -9.87442355e+01 7.68867822e+01 1.33885731e+01 | -9.87442355e+01 7.68867822e+01 1.33885731e+01 4 -7.42069435e+01 -6.33031915e+01 3.93381304e+01 | -7.42069435e+01 -6.33031915e+01 3.93381304e+01 5 7.15540733e+01 6.18837664e+01 -3.63540819e+01 | 7.15540733e+01 6.18837664e+01 -3.63540819e+01 6 1.01397106e+02 -7.54673572e+01 -1.63726215e+01 | 1.01397106e+02 -7.54673572e+01 -1.63726215e+01 7 -9.87442355e+01 7.68867822e+01 1.33885731e+01 | -9.87442355e+01 7.68867822e+01 1.33885731e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = TTT (Configuration in file "config-Ta-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)) = 8.099335362617166 2^p V(r_1,...,r_N) = 8.09933536261715 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 -4.21110762e-01 -9.55935114e-01 -1.15767145e+00 | -4.21110762e-01 -9.55935114e-01 -1.15767145e+00 1 5.36866156e-01 2.00501472e-01 -8.56557431e-01 | 5.36866156e-01 2.00501472e-01 -8.56557431e-01 2 4.37953233e-01 -2.05471555e-01 6.99779737e-01 | 4.37953233e-01 -2.05471555e-01 6.99779737e-01 3 -5.53708627e-01 9.60905196e-01 1.31444914e+00 | -5.53708627e-01 9.60905196e-01 1.31444914e+00 4 -4.21110762e-01 -9.55935114e-01 -1.15767145e+00 | -4.21110762e-01 -9.55935114e-01 -1.15767145e+00 5 5.36866156e-01 2.00501472e-01 -8.56557431e-01 | 5.36866156e-01 2.00501472e-01 -8.56557431e-01 6 4.37953233e-01 -2.05471555e-01 6.99779737e-01 | 4.37953233e-01 -2.05471555e-01 6.99779737e-01 7 -5.53708627e-01 9.60905196e-01 1.31444914e+00 | -5.53708627e-01 9.60905196e-01 1.31444914e+00 8 -4.21110762e-01 -9.55935114e-01 -1.15767145e+00 | -4.21110762e-01 -9.55935114e-01 -1.15767145e+00 9 5.36866156e-01 2.00501472e-01 -8.56557431e-01 | 5.36866156e-01 2.00501472e-01 -8.56557431e-01 10 4.37953233e-01 -2.05471555e-01 6.99779737e-01 | 4.37953233e-01 -2.05471555e-01 6.99779737e-01 11 -5.53708627e-01 9.60905196e-01 1.31444914e+00 | -5.53708627e-01 9.60905196e-01 1.31444914e+00 12 -4.21110762e-01 -9.55935114e-01 -1.15767145e+00 | -4.21110762e-01 -9.55935114e-01 -1.15767145e+00 13 5.36866156e-01 2.00501472e-01 -8.56557431e-01 | 5.36866156e-01 2.00501472e-01 -8.56557431e-01 14 4.37953233e-01 -2.05471555e-01 6.99779737e-01 | 4.37953233e-01 -2.05471555e-01 6.99779737e-01 15 -5.53708627e-01 9.60905196e-01 1.31444914e+00 | -5.53708627e-01 9.60905196e-01 1.31444914e+00 16 -4.21110762e-01 -9.55935114e-01 -1.15767145e+00 | -4.21110762e-01 -9.55935114e-01 -1.15767145e+00 17 5.36866156e-01 2.00501472e-01 -8.56557431e-01 | 5.36866156e-01 2.00501472e-01 -8.56557431e-01 18 4.37953233e-01 -2.05471555e-01 6.99779737e-01 | 4.37953233e-01 -2.05471555e-01 6.99779737e-01 19 -5.53708627e-01 9.60905196e-01 1.31444914e+00 | -5.53708627e-01 9.60905196e-01 1.31444914e+00 20 -4.21110762e-01 -9.55935114e-01 -1.15767145e+00 | -4.21110762e-01 -9.55935114e-01 -1.15767145e+00 21 5.36866156e-01 2.00501472e-01 -8.56557431e-01 | 5.36866156e-01 2.00501472e-01 -8.56557431e-01 22 4.37953233e-01 -2.05471555e-01 6.99779737e-01 | 4.37953233e-01 -2.05471555e-01 6.99779737e-01 23 -5.53708627e-01 9.60905196e-01 1.31444914e+00 | -5.53708627e-01 9.60905196e-01 1.31444914e+00 24 -4.21110762e-01 -9.55935114e-01 -1.15767145e+00 | -4.21110762e-01 -9.55935114e-01 -1.15767145e+00 25 5.36866156e-01 2.00501472e-01 -8.56557431e-01 | 5.36866156e-01 2.00501472e-01 -8.56557431e-01 26 4.37953233e-01 -2.05471555e-01 6.99779737e-01 | 4.37953233e-01 -2.05471555e-01 6.99779737e-01 27 -5.53708627e-01 9.60905196e-01 1.31444914e+00 | -5.53708627e-01 9.60905196e-01 1.31444914e+00 28 -4.21110762e-01 -9.55935114e-01 -1.15767145e+00 | -4.21110762e-01 -9.55935114e-01 -1.15767145e+00 29 5.36866156e-01 2.00501472e-01 -8.56557431e-01 | 5.36866156e-01 2.00501472e-01 -8.56557431e-01 30 4.37953233e-01 -2.05471555e-01 6.99779737e-01 | 4.37953233e-01 -2.05471555e-01 6.99779737e-01 31 -5.53708627e-01 9.60905196e-01 1.31444914e+00 | -5.53708627e-01 9.60905196e-01 1.31444914e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = TTF (Configuration in file "config-Ta-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)) = 5.370888230641482 2^p V(r_1,...,r_N) = 5.370888230641479 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 -8.06857424e-01 1.93640219e+00 -2.29235595e+00 | -8.06857424e-01 1.93640219e+00 -2.29235595e+00 1 7.73371768e-01 -6.69151171e-01 -7.94089432e-01 | 7.73371768e-01 -6.69151171e-01 -7.94089432e-01 2 1.02197344e+00 8.05839378e-01 9.60246956e-01 | 1.02197344e+00 8.05839378e-01 9.60246956e-01 3 -9.88487779e-01 -2.07309040e+00 2.12619842e+00 | -9.88487779e-01 -2.07309040e+00 2.12619842e+00 4 -8.06857424e-01 1.93640219e+00 -2.29235595e+00 | -8.06857424e-01 1.93640219e+00 -2.29235595e+00 5 7.73371768e-01 -6.69151171e-01 -7.94089432e-01 | 7.73371768e-01 -6.69151171e-01 -7.94089432e-01 6 1.02197344e+00 8.05839378e-01 9.60246956e-01 | 1.02197344e+00 8.05839378e-01 9.60246956e-01 7 -9.88487779e-01 -2.07309040e+00 2.12619842e+00 | -9.88487779e-01 -2.07309040e+00 2.12619842e+00 8 -8.06857424e-01 1.93640219e+00 -2.29235595e+00 | -8.06857424e-01 1.93640219e+00 -2.29235595e+00 9 7.73371768e-01 -6.69151171e-01 -7.94089432e-01 | 7.73371768e-01 -6.69151171e-01 -7.94089432e-01 10 1.02197344e+00 8.05839378e-01 9.60246956e-01 | 1.02197344e+00 8.05839378e-01 9.60246956e-01 11 -9.88487779e-01 -2.07309040e+00 2.12619842e+00 | -9.88487779e-01 -2.07309040e+00 2.12619842e+00 12 -8.06857424e-01 1.93640219e+00 -2.29235595e+00 | -8.06857424e-01 1.93640219e+00 -2.29235595e+00 13 7.73371768e-01 -6.69151171e-01 -7.94089432e-01 | 7.73371768e-01 -6.69151171e-01 -7.94089432e-01 14 1.02197344e+00 8.05839378e-01 9.60246956e-01 | 1.02197344e+00 8.05839378e-01 9.60246956e-01 15 -9.88487779e-01 -2.07309040e+00 2.12619842e+00 | -9.88487779e-01 -2.07309040e+00 2.12619842e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = TFT (Configuration in file "config-Ta-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)) = 4.091443656315055 2^p V(r_1,...,r_N) = 4.091443656315054 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 -6.74316503e-01 -6.34026130e-01 -5.69552570e-01 | -6.74316503e-01 -6.34026130e-01 -5.69552570e-01 1 -4.17690824e-02 1.27333470e+00 -1.29935362e+00 | -4.17690824e-02 1.27333470e+00 -1.29935362e+00 2 5.75899158e-01 -1.36006019e+00 1.26775660e+00 | 5.75899158e-01 -1.36006019e+00 1.26775660e+00 3 1.40186427e-01 7.20751620e-01 6.01149590e-01 | 1.40186427e-01 7.20751620e-01 6.01149590e-01 4 -6.74316503e-01 -6.34026130e-01 -5.69552570e-01 | -6.74316503e-01 -6.34026130e-01 -5.69552570e-01 5 -4.17690824e-02 1.27333470e+00 -1.29935362e+00 | -4.17690824e-02 1.27333470e+00 -1.29935362e+00 6 5.75899158e-01 -1.36006019e+00 1.26775660e+00 | 5.75899158e-01 -1.36006019e+00 1.26775660e+00 7 1.40186427e-01 7.20751620e-01 6.01149590e-01 | 1.40186427e-01 7.20751620e-01 6.01149590e-01 8 -6.74316503e-01 -6.34026130e-01 -5.69552570e-01 | -6.74316503e-01 -6.34026130e-01 -5.69552570e-01 9 -4.17690824e-02 1.27333470e+00 -1.29935362e+00 | -4.17690824e-02 1.27333470e+00 -1.29935362e+00 10 5.75899158e-01 -1.36006019e+00 1.26775660e+00 | 5.75899158e-01 -1.36006019e+00 1.26775660e+00 11 1.40186427e-01 7.20751620e-01 6.01149590e-01 | 1.40186427e-01 7.20751620e-01 6.01149590e-01 12 -6.74316503e-01 -6.34026130e-01 -5.69552570e-01 | -6.74316503e-01 -6.34026130e-01 -5.69552570e-01 13 -4.17690824e-02 1.27333470e+00 -1.29935362e+00 | -4.17690824e-02 1.27333470e+00 -1.29935362e+00 14 5.75899158e-01 -1.36006019e+00 1.26775660e+00 | 5.75899158e-01 -1.36006019e+00 1.26775660e+00 15 1.40186427e-01 7.20751620e-01 6.01149590e-01 | 1.40186427e-01 7.20751620e-01 6.01149590e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = TFF (Configuration in file "config-Ta-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1.1809486685356456 2^p V(r_1,...,r_N) = 1.1809486685356447 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 -7.52104467e-02 -5.50045277e-01 -6.49478717e-01 | -7.52104467e-02 -5.50045277e-01 -6.49478717e-01 1 -4.36189744e-02 2.72309571e-01 -2.85982366e-01 | -4.36189744e-02 2.72309571e-01 -2.85982366e-01 2 -6.54442228e-01 -9.34972630e-01 5.07191651e-01 | -6.54442228e-01 -9.34972630e-01 5.07191651e-01 3 7.73271649e-01 1.21270834e+00 4.28269433e-01 | 7.73271649e-01 1.21270834e+00 4.28269433e-01 4 -7.52104467e-02 -5.50045277e-01 -6.49478717e-01 | -7.52104467e-02 -5.50045277e-01 -6.49478717e-01 5 -4.36189744e-02 2.72309571e-01 -2.85982366e-01 | -4.36189744e-02 2.72309571e-01 -2.85982366e-01 6 -6.54442228e-01 -9.34972630e-01 5.07191651e-01 | -6.54442228e-01 -9.34972630e-01 5.07191651e-01 7 7.73271649e-01 1.21270834e+00 4.28269433e-01 | 7.73271649e-01 1.21270834e+00 4.28269433e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = FTT (Configuration in file "config-Ta-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)) = 7.45102595600274 2^p V(r_1,...,r_N) = 7.4510259560027405 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 -2.12306738e+00 -4.42404827e-01 1.84370223e+00 | -2.12306738e+00 -4.42404827e-01 1.84370223e+00 1 1.21185924e+00 9.23155476e-01 -2.71082717e-02 | 1.21185924e+00 9.23155476e-01 -2.71082717e-02 2 2.29175910e+00 -6.31850580e-01 -1.37884673e+00 | 2.29175910e+00 -6.31850580e-01 -1.37884673e+00 3 -1.38055096e+00 1.51099931e-01 -4.37747231e-01 | -1.38055096e+00 1.51099931e-01 -4.37747231e-01 4 -2.12306738e+00 -4.42404827e-01 1.84370223e+00 | -2.12306738e+00 -4.42404827e-01 1.84370223e+00 5 1.21185924e+00 9.23155476e-01 -2.71082717e-02 | 1.21185924e+00 9.23155476e-01 -2.71082717e-02 6 2.29175910e+00 -6.31850580e-01 -1.37884673e+00 | 2.29175910e+00 -6.31850580e-01 -1.37884673e+00 7 -1.38055096e+00 1.51099931e-01 -4.37747231e-01 | -1.38055096e+00 1.51099931e-01 -4.37747231e-01 8 -2.12306738e+00 -4.42404827e-01 1.84370223e+00 | -2.12306738e+00 -4.42404827e-01 1.84370223e+00 9 1.21185924e+00 9.23155476e-01 -2.71082717e-02 | 1.21185924e+00 9.23155476e-01 -2.71082717e-02 10 2.29175910e+00 -6.31850580e-01 -1.37884673e+00 | 2.29175910e+00 -6.31850580e-01 -1.37884673e+00 11 -1.38055096e+00 1.51099931e-01 -4.37747231e-01 | -1.38055096e+00 1.51099931e-01 -4.37747231e-01 12 -2.12306738e+00 -4.42404827e-01 1.84370223e+00 | -2.12306738e+00 -4.42404827e-01 1.84370223e+00 13 1.21185924e+00 9.23155476e-01 -2.71082717e-02 | 1.21185924e+00 9.23155476e-01 -2.71082717e-02 14 2.29175910e+00 -6.31850580e-01 -1.37884673e+00 | 2.29175910e+00 -6.31850580e-01 -1.37884673e+00 15 -1.38055096e+00 1.51099931e-01 -4.37747231e-01 | -1.38055096e+00 1.51099931e-01 -4.37747231e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = FTF (Configuration in file "config-Ta-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)) = 1.7748364936788652 2^p V(r_1,...,r_N) = 1.7748364936788648 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 -1.48748120e+00 2.28716055e-01 -1.02377442e+00 | -1.48748120e+00 2.28716055e-01 -1.02377442e+00 1 5.13017744e-01 -5.83911653e-01 -9.71288578e-01 | 5.13017744e-01 -5.83911653e-01 -9.71288578e-01 2 1.48560704e+00 6.06243217e-01 1.37221139e+00 | 1.48560704e+00 6.06243217e-01 1.37221139e+00 3 -5.11143584e-01 -2.51047618e-01 6.22851615e-01 | -5.11143584e-01 -2.51047618e-01 6.22851615e-01 4 -1.48748120e+00 2.28716055e-01 -1.02377442e+00 | -1.48748120e+00 2.28716055e-01 -1.02377442e+00 5 5.13017744e-01 -5.83911653e-01 -9.71288578e-01 | 5.13017744e-01 -5.83911653e-01 -9.71288578e-01 6 1.48560704e+00 6.06243217e-01 1.37221139e+00 | 1.48560704e+00 6.06243217e-01 1.37221139e+00 7 -5.11143584e-01 -2.51047618e-01 6.22851615e-01 | -5.11143584e-01 -2.51047618e-01 6.22851615e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = FFT (Configuration in file "config-Ta-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1.6825375576424741 2^p V(r_1,...,r_N) = 1.6825375576424744 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 -1.02195594e+00 -1.35290177e+00 -2.64222050e-01 | -1.02195594e+00 -1.35290177e+00 -2.64222050e-01 1 9.50617983e-01 1.30313495e+00 -4.35334271e-01 | 9.50617983e-01 1.30313495e+00 -4.35334271e-01 2 5.35975691e-01 -7.21846118e-01 5.91146417e-01 | 5.35975691e-01 -7.21846118e-01 5.91146417e-01 3 -4.64637737e-01 7.71612943e-01 1.08409904e-01 | -4.64637737e-01 7.71612943e-01 1.08409904e-01 4 -1.02195594e+00 -1.35290177e+00 -2.64222050e-01 | -1.02195594e+00 -1.35290177e+00 -2.64222050e-01 5 9.50617983e-01 1.30313495e+00 -4.35334271e-01 | 9.50617983e-01 1.30313495e+00 -4.35334271e-01 6 5.35975691e-01 -7.21846118e-01 5.91146417e-01 | 5.35975691e-01 -7.21846118e-01 5.91146417e-01 7 -4.64637737e-01 7.71612943e-01 1.08409904e-01 | -4.64637737e-01 7.71612943e-01 1.08409904e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = He Ta, PBC = TTT (Configuration in file "config-HeTa-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)) = 62.13089027095734 2^p V(r_1,...,r_N) = 62.13089027095686 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 -9.45113193e+00 -2.35642382e+01 -1.33731811e+01 | -9.45113193e+00 -2.35642382e+01 -1.33731811e+01 1 1.39108108e+01 1.52193543e+01 -7.60369953e-02 | 1.39108108e+01 1.52193543e+01 -7.60369953e-02 2 1.03339073e+00 -1.13220466e-01 9.32661573e-01 | 1.03339073e+00 -1.13220466e-01 9.32661573e-01 3 -5.49306959e+00 8.45810435e+00 1.25165565e+01 | -5.49306959e+00 8.45810435e+00 1.25165565e+01 4 -9.45113193e+00 -2.35642382e+01 -1.33731811e+01 | -9.45113193e+00 -2.35642382e+01 -1.33731811e+01 5 1.39108108e+01 1.52193543e+01 -7.60369953e-02 | 1.39108108e+01 1.52193543e+01 -7.60369953e-02 6 1.03339073e+00 -1.13220466e-01 9.32661573e-01 | 1.03339073e+00 -1.13220466e-01 9.32661573e-01 7 -5.49306959e+00 8.45810435e+00 1.25165565e+01 | -5.49306959e+00 8.45810435e+00 1.25165565e+01 8 -9.45113193e+00 -2.35642382e+01 -1.33731811e+01 | -9.45113193e+00 -2.35642382e+01 -1.33731811e+01 9 1.39108108e+01 1.52193543e+01 -7.60369953e-02 | 1.39108108e+01 1.52193543e+01 -7.60369953e-02 10 1.03339073e+00 -1.13220466e-01 9.32661573e-01 | 1.03339073e+00 -1.13220466e-01 9.32661573e-01 11 -5.49306959e+00 8.45810435e+00 1.25165565e+01 | -5.49306959e+00 8.45810435e+00 1.25165565e+01 12 -9.45113193e+00 -2.35642382e+01 -1.33731811e+01 | -9.45113193e+00 -2.35642382e+01 -1.33731811e+01 13 1.39108108e+01 1.52193543e+01 -7.60369953e-02 | 1.39108108e+01 1.52193543e+01 -7.60369953e-02 14 1.03339073e+00 -1.13220466e-01 9.32661573e-01 | 1.03339073e+00 -1.13220466e-01 9.32661573e-01 15 -5.49306959e+00 8.45810435e+00 1.25165565e+01 | -5.49306959e+00 8.45810435e+00 1.25165565e+01 16 -9.45113193e+00 -2.35642382e+01 -1.33731811e+01 | -9.45113193e+00 -2.35642382e+01 -1.33731811e+01 17 1.39108108e+01 1.52193543e+01 -7.60369953e-02 | 1.39108108e+01 1.52193543e+01 -7.60369953e-02 18 1.03339073e+00 -1.13220466e-01 9.32661573e-01 | 1.03339073e+00 -1.13220466e-01 9.32661573e-01 19 -5.49306959e+00 8.45810435e+00 1.25165565e+01 | -5.49306959e+00 8.45810435e+00 1.25165565e+01 20 -9.45113193e+00 -2.35642382e+01 -1.33731811e+01 | -9.45113193e+00 -2.35642382e+01 -1.33731811e+01 21 1.39108108e+01 1.52193543e+01 -7.60369953e-02 | 1.39108108e+01 1.52193543e+01 -7.60369953e-02 22 1.03339073e+00 -1.13220466e-01 9.32661573e-01 | 1.03339073e+00 -1.13220466e-01 9.32661573e-01 23 -5.49306959e+00 8.45810435e+00 1.25165565e+01 | -5.49306959e+00 8.45810435e+00 1.25165565e+01 24 -9.45113193e+00 -2.35642382e+01 -1.33731811e+01 | -9.45113193e+00 -2.35642382e+01 -1.33731811e+01 25 1.39108108e+01 1.52193543e+01 -7.60369953e-02 | 1.39108108e+01 1.52193543e+01 -7.60369953e-02 26 1.03339073e+00 -1.13220466e-01 9.32661573e-01 | 1.03339073e+00 -1.13220466e-01 9.32661573e-01 27 -5.49306959e+00 8.45810435e+00 1.25165565e+01 | -5.49306959e+00 8.45810435e+00 1.25165565e+01 28 -9.45113193e+00 -2.35642382e+01 -1.33731811e+01 | -9.45113193e+00 -2.35642382e+01 -1.33731811e+01 29 1.39108108e+01 1.52193543e+01 -7.60369953e-02 | 1.39108108e+01 1.52193543e+01 -7.60369953e-02 30 1.03339073e+00 -1.13220466e-01 9.32661573e-01 | 1.03339073e+00 -1.13220466e-01 9.32661573e-01 31 -5.49306959e+00 8.45810435e+00 1.25165565e+01 | -5.49306959e+00 8.45810435e+00 1.25165565e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = He Ta, PBC = TTF (Configuration in file "config-HeTa-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)) = 21.243316755318524 2^p V(r_1,...,r_N) = 21.24331675531844 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 -7.82296970e-01 1.14804495e-01 -2.48468885e+00 | -7.82296970e-01 1.14804495e-01 -2.48468885e+00 1 5.02915524e-01 -2.52541889e-01 -2.43435809e+00 | 5.02915524e-01 -2.52541889e-01 -2.43435809e+00 2 1.38254817e+01 2.07666934e+01 -2.55451917e+00 | 1.38254817e+01 2.07666934e+01 -2.55451917e+00 3 -1.35461003e+01 -2.06289560e+01 7.47356611e+00 | -1.35461003e+01 -2.06289560e+01 7.47356611e+00 4 -7.82296970e-01 1.14804495e-01 -2.48468885e+00 | -7.82296970e-01 1.14804495e-01 -2.48468885e+00 5 5.02915524e-01 -2.52541889e-01 -2.43435809e+00 | 5.02915524e-01 -2.52541889e-01 -2.43435809e+00 6 1.38254817e+01 2.07666934e+01 -2.55451917e+00 | 1.38254817e+01 2.07666934e+01 -2.55451917e+00 7 -1.35461003e+01 -2.06289560e+01 7.47356611e+00 | -1.35461003e+01 -2.06289560e+01 7.47356611e+00 8 -7.82296970e-01 1.14804495e-01 -2.48468885e+00 | -7.82296970e-01 1.14804495e-01 -2.48468885e+00 9 5.02915524e-01 -2.52541889e-01 -2.43435809e+00 | 5.02915524e-01 -2.52541889e-01 -2.43435809e+00 10 1.38254817e+01 2.07666934e+01 -2.55451917e+00 | 1.38254817e+01 2.07666934e+01 -2.55451917e+00 11 -1.35461003e+01 -2.06289560e+01 7.47356611e+00 | -1.35461003e+01 -2.06289560e+01 7.47356611e+00 12 -7.82296970e-01 1.14804495e-01 -2.48468885e+00 | -7.82296970e-01 1.14804495e-01 -2.48468885e+00 13 5.02915524e-01 -2.52541889e-01 -2.43435809e+00 | 5.02915524e-01 -2.52541889e-01 -2.43435809e+00 14 1.38254817e+01 2.07666934e+01 -2.55451917e+00 | 1.38254817e+01 2.07666934e+01 -2.55451917e+00 15 -1.35461003e+01 -2.06289560e+01 7.47356611e+00 | -1.35461003e+01 -2.06289560e+01 7.47356611e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = He Ta, PBC = TFT (Configuration in file "config-HeTa-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)) = -0.6336696839220011 2^p V(r_1,...,r_N) = -0.6336696839219371 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 -1.31860224e+01 -4.66020228e+00 -1.03614370e+01 | -1.31860224e+01 -4.66020228e+00 -1.03614370e+01 1 -2.04776085e+00 1.46502543e+01 -1.49478217e+00 | -2.04776085e+00 1.46502543e+01 -1.49478217e+00 2 1.01234089e+01 -1.80508628e+01 9.73915609e+00 | 1.01234089e+01 -1.80508628e+01 9.73915609e+00 3 5.11037439e+00 8.06081076e+00 2.11706307e+00 | 5.11037439e+00 8.06081076e+00 2.11706307e+00 4 -1.31860224e+01 -4.66020228e+00 -1.03614370e+01 | -1.31860224e+01 -4.66020228e+00 -1.03614370e+01 5 -2.04776085e+00 1.46502543e+01 -1.49478217e+00 | -2.04776085e+00 1.46502543e+01 -1.49478217e+00 6 1.01234089e+01 -1.80508628e+01 9.73915609e+00 | 1.01234089e+01 -1.80508628e+01 9.73915609e+00 7 5.11037439e+00 8.06081076e+00 2.11706307e+00 | 5.11037439e+00 8.06081076e+00 2.11706307e+00 8 -1.31860224e+01 -4.66020228e+00 -1.03614370e+01 | -1.31860224e+01 -4.66020228e+00 -1.03614370e+01 9 -2.04776085e+00 1.46502543e+01 -1.49478217e+00 | -2.04776085e+00 1.46502543e+01 -1.49478217e+00 10 1.01234089e+01 -1.80508628e+01 9.73915609e+00 | 1.01234089e+01 -1.80508628e+01 9.73915609e+00 11 5.11037439e+00 8.06081076e+00 2.11706307e+00 | 5.11037439e+00 8.06081076e+00 2.11706307e+00 12 -1.31860224e+01 -4.66020228e+00 -1.03614370e+01 | -1.31860224e+01 -4.66020228e+00 -1.03614370e+01 13 -2.04776085e+00 1.46502543e+01 -1.49478217e+00 | -2.04776085e+00 1.46502543e+01 -1.49478217e+00 14 1.01234089e+01 -1.80508628e+01 9.73915609e+00 | 1.01234089e+01 -1.80508628e+01 9.73915609e+00 15 5.11037439e+00 8.06081076e+00 2.11706307e+00 | 5.11037439e+00 8.06081076e+00 2.11706307e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = He Ta, PBC = TFF (Configuration in file "config-HeTa-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)) = -8.64296513620544 2^p V(r_1,...,r_N) = -8.642965136205435 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 -8.30140739e+00 -1.00127754e+01 -7.78269254e+00 | -8.30140739e+00 -1.00127754e+01 -7.78269254e+00 1 5.10634944e+00 9.63677044e+00 -1.05100148e+00 | 5.10634944e+00 9.63677044e+00 -1.05100148e+00 2 3.57443807e+00 -4.23465623e-01 7.18605338e+00 | 3.57443807e+00 -4.23465623e-01 7.18605338e+00 3 -3.79380114e-01 7.99470560e-01 1.64764064e+00 | -3.79380114e-01 7.99470560e-01 1.64764064e+00 4 -8.30140739e+00 -1.00127754e+01 -7.78269254e+00 | -8.30140739e+00 -1.00127754e+01 -7.78269254e+00 5 5.10634944e+00 9.63677044e+00 -1.05100148e+00 | 5.10634944e+00 9.63677044e+00 -1.05100148e+00 6 3.57443807e+00 -4.23465623e-01 7.18605338e+00 | 3.57443807e+00 -4.23465623e-01 7.18605338e+00 7 -3.79380114e-01 7.99470560e-01 1.64764064e+00 | -3.79380114e-01 7.99470560e-01 1.64764064e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = He Ta, PBC = FTT (Configuration in file "config-HeTa-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)) = 66.42626904402542 2^p V(r_1,...,r_N) = 66.42626904402552 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 -1.91555987e+00 -2.81222496e-01 -7.76498859e-02 | -1.91555987e+00 -2.81222496e-01 -7.76498859e-02 1 5.91200341e+01 1.40526169e+01 4.66257138e+01 | 5.91200341e+01 1.40526169e+01 4.66257138e+01 2 2.02243896e+00 -1.52875851e-01 -2.09416282e-01 | 2.02243896e+00 -1.52875851e-01 -2.09416282e-01 3 -5.92269132e+01 -1.36185185e+01 -4.63386476e+01 | -5.92269132e+01 -1.36185185e+01 -4.63386476e+01 4 -1.91555987e+00 -2.81222496e-01 -7.76498859e-02 | -1.91555987e+00 -2.81222496e-01 -7.76498859e-02 5 5.91200341e+01 1.40526169e+01 4.66257138e+01 | 5.91200341e+01 1.40526169e+01 4.66257138e+01 6 2.02243896e+00 -1.52875851e-01 -2.09416282e-01 | 2.02243896e+00 -1.52875851e-01 -2.09416282e-01 7 -5.92269132e+01 -1.36185185e+01 -4.63386476e+01 | -5.92269132e+01 -1.36185185e+01 -4.63386476e+01 8 -1.91555987e+00 -2.81222496e-01 -7.76498859e-02 | -1.91555987e+00 -2.81222496e-01 -7.76498859e-02 9 5.91200341e+01 1.40526169e+01 4.66257138e+01 | 5.91200341e+01 1.40526169e+01 4.66257138e+01 10 2.02243896e+00 -1.52875851e-01 -2.09416282e-01 | 2.02243896e+00 -1.52875851e-01 -2.09416282e-01 11 -5.92269132e+01 -1.36185185e+01 -4.63386476e+01 | -5.92269132e+01 -1.36185185e+01 -4.63386476e+01 12 -1.91555987e+00 -2.81222496e-01 -7.76498859e-02 | -1.91555987e+00 -2.81222496e-01 -7.76498859e-02 13 5.91200341e+01 1.40526169e+01 4.66257138e+01 | 5.91200341e+01 1.40526169e+01 4.66257138e+01 14 2.02243896e+00 -1.52875851e-01 -2.09416282e-01 | 2.02243896e+00 -1.52875851e-01 -2.09416282e-01 15 -5.92269132e+01 -1.36185185e+01 -4.63386476e+01 | -5.92269132e+01 -1.36185185e+01 -4.63386476e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = He Ta, PBC = FTF (Configuration in file "config-HeTa-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)) = -5.093151093450892 2^p V(r_1,...,r_N) = -5.093151093450892 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 -3.81147225e+00 7.12912867e+00 -1.58474622e+01 | -3.81147225e+00 7.12912867e+00 -1.58474622e+01 1 2.01369552e+00 -4.07362847e-01 -1.33292254e+00 | 2.01369552e+00 -4.07362847e-01 -1.33292254e+00 2 1.75577865e+00 3.92392707e-01 6.71447494e-01 | 1.75577865e+00 3.92392707e-01 6.71447494e-01 3 4.19980838e-02 -7.11415853e+00 1.65089372e+01 | 4.19980838e-02 -7.11415853e+00 1.65089372e+01 4 -3.81147225e+00 7.12912867e+00 -1.58474622e+01 | -3.81147225e+00 7.12912867e+00 -1.58474622e+01 5 2.01369552e+00 -4.07362847e-01 -1.33292254e+00 | 2.01369552e+00 -4.07362847e-01 -1.33292254e+00 6 1.75577865e+00 3.92392707e-01 6.71447494e-01 | 1.75577865e+00 3.92392707e-01 6.71447494e-01 7 4.19980838e-02 -7.11415853e+00 1.65089372e+01 | 4.19980838e-02 -7.11415853e+00 1.65089372e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = He Ta, PBC = FFT (Configuration in file "config-HeTa-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)) = 11.97294632402175 2^p V(r_1,...,r_N) = 11.97294632402175 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 -1.57222820e+00 -1.96780391e+01 1.64508032e+01 | -1.57222820e+00 -1.96780391e+01 1.64508032e+01 1 1.44525414e+00 3.83105014e+00 -2.39614851e+00 | 1.44525414e+00 3.83105014e+00 -2.39614851e+00 2 2.80611096e+01 -2.37102881e+01 -4.87644016e+00 | 2.80611096e+01 -2.37102881e+01 -4.87644016e+00 3 -2.79341355e+01 3.95572771e+01 -9.17821449e+00 | -2.79341355e+01 3.95572771e+01 -9.17821449e+00 4 -1.57222820e+00 -1.96780391e+01 1.64508032e+01 | -1.57222820e+00 -1.96780391e+01 1.64508032e+01 5 1.44525414e+00 3.83105014e+00 -2.39614851e+00 | 1.44525414e+00 3.83105014e+00 -2.39614851e+00 6 2.80611096e+01 -2.37102881e+01 -4.87644016e+00 | 2.80611096e+01 -2.37102881e+01 -4.87644016e+00 7 -2.79341355e+01 3.95572771e+01 -9.17821449e+00 | -2.79341355e+01 3.95572771e+01 -9.17821449e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute. === Verification check vc-periodicity-support end (2022-11-29 18:21:16) ===