element(s): ['Si'] AFLOW prototype label: A_hP2_194_c 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: ['2.6864', '1.708383'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.6864, 0, 0], [-1.3432, 2.3264906447265, 0], [0, 0, 4.5894]] ========================================= Step Time Energy fmax BFGS: 0 16:00:20 55.633793 38.230639 BFGS: 1 16:00:20 50.344128 33.881589 BFGS: 2 16:00:20 45.834600 30.549441 BFGS: 3 16:00:20 41.784964 27.558353 BFGS: 4 16:00:20 37.974412 24.696419 BFGS: 5 16:00:20 34.580589 22.085373 BFGS: 6 16:00:20 31.688784 19.901277 BFGS: 7 16:00:20 29.193546 18.008631 BFGS: 8 16:00:20 27.005743 16.513324 BFGS: 9 16:00:20 24.943241 15.321268 BFGS: 10 16:00:20 22.947801 14.309515 BFGS: 11 16:00:20 21.059222 13.336656 BFGS: 12 16:00:20 19.277372 12.402186 BFGS: 13 16:00:20 17.601575 11.505382 BFGS: 14 16:00:20 16.030696 10.645347 BFGS: 15 16:00:20 14.563228 9.821046 BFGS: 16 16:00:20 13.197371 9.031336 BFGS: 17 16:00:20 11.931096 8.274998 BFGS: 18 16:00:21 10.766979 7.553770 BFGS: 19 16:00:21 9.703084 7.025797 BFGS: 20 16:00:21 8.716429 6.536398 BFGS: 21 16:00:21 7.802271 6.073002 BFGS: 22 16:00:21 6.956466 5.633825 BFGS: 23 16:00:21 6.175188 5.217236 BFGS: 24 16:00:21 5.454888 4.821743 BFGS: 25 16:00:21 4.792273 4.445978 BFGS: 26 16:00:21 4.184278 4.088683 BFGS: 27 16:00:21 3.628046 3.748702 BFGS: 28 16:00:21 3.120908 3.424968 BFGS: 29 16:00:21 2.660367 3.116499 BFGS: 30 16:00:21 2.244082 2.822384 BFGS: 31 16:00:21 1.869856 2.541783 BFGS: 32 16:00:21 1.535623 2.273916 BFGS: 33 16:00:21 1.239435 2.018063 BFGS: 34 16:00:21 0.979457 1.773554 BFGS: 35 16:00:21 0.753949 1.539769 BFGS: 36 16:00:21 0.561264 1.316133 BFGS: 37 16:00:21 0.399834 1.102116 BFGS: 38 16:00:21 0.268161 0.897231 BFGS: 39 16:00:21 0.164806 0.701036 BFGS: 40 16:00:21 0.088367 0.513138 BFGS: 41 16:00:21 0.037453 0.333224 BFGS: 42 16:00:21 0.010526 0.165924 BFGS: 43 16:00:21 0.001662 0.065241 BFGS: 44 16:00:21 0.000001 0.001664 BFGS: 45 16:00:21 0.000000 0.000017 BFGS: 46 16:00:21 0.000000 0.000000 Minimization converged after 46 steps. Maximum force component: 1.5246127290395684e-42 eV/Angstrom Maximum stress component: 7.814009993826241e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[5.499999997560851, 1.0802232041782977e-16, -9.01654631611268e-35], [-2.7499999987804253, 4.763139718702046, -1.1221218782422024e-35], [-1.9451489775355694e-35, -4.244379271081462e-34, 9.175066952833658]]) forces = [[ 1.52461273e-42 -3.62449941e-43 -2.07096399e-77] [-1.52461273e-42 3.62449941e-43 2.07096399e-77]] stress = [-7.81400999e-11 -7.81400999e-11 -3.35139068e-79 -3.61475532e-45 -1.65659974e-46 2.82937661e-26] 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