element(s): ['Si'] AFLOW prototype label: A_hP1_191_a Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.6513', '0.93471127'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 191 cell = [[2.6513, 0, 0], [-1.32565, 2.2960931530537, 0], [0, 0, 2.4782]] ========================================= Step Time Energy fmax BFGS: 0 16:55:03 5.253215 7.015492 BFGS: 1 16:55:03 4.331951 5.561657 BFGS: 2 16:55:03 3.602033 4.628839 BFGS: 3 16:55:03 2.987096 3.912894 BFGS: 4 16:55:03 2.478277 3.313213 BFGS: 5 16:55:03 2.057086 2.790068 BFGS: 6 16:55:03 1.695175 2.324229 BFGS: 7 16:55:03 1.386077 1.966801 BFGS: 8 16:55:03 1.125385 1.643810 BFGS: 9 16:55:03 0.909148 1.350593 BFGS: 10 16:55:03 0.735920 1.086998 BFGS: 11 16:55:03 0.600635 0.893534 BFGS: 12 16:55:03 0.485893 0.768351 BFGS: 13 16:55:03 0.386691 0.655144 BFGS: 14 16:55:03 0.301627 0.552490 BFGS: 15 16:55:03 0.229455 0.459172 BFGS: 16 16:55:03 0.169064 0.374139 BFGS: 17 16:55:03 0.119465 0.302008 BFGS: 18 16:55:03 0.079771 0.251629 BFGS: 19 16:55:03 0.049188 0.204977 BFGS: 20 16:55:03 0.027092 0.161867 BFGS: 21 16:55:03 0.012812 0.122147 BFGS: 22 16:55:03 0.005547 0.085489 BFGS: 23 16:55:03 0.002991 0.061630 BFGS: 24 16:55:03 0.000723 0.029520 BFGS: 25 16:55:03 0.000004 0.002082 BFGS: 26 16:55:03 0.000000 0.000076 BFGS: 27 16:55:03 0.000000 0.000000 BFGS: 28 16:55:03 0.000000 0.000000 Minimization converged after 28 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.8163091544228397e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si'] basis = [[0. 0. 0.]] cellpar = Cell([[5.837836853088275, 6.62358819967064e-17, -4.980960038733601e-36], [-2.9189184265441375, 5.055715017923451, 6.945732934782618e-35], [1.3104605761930863e-34, 1.51758527585023e-34, 5.499999999910966]]) forces = [[0. 0. 0.]] stress = [-4.03582737e-82 -6.97794285e-82 -2.81630915e-13 -1.04618322e-47 -5.15663319e-48 -1.91555075e-82] energy per atom = 0.0 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0