element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP6_136_f_a Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2324', '0.63647103', '0.30675261'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.30675261 0.30675261 0. ] [0. 0. 0. ]] spacegroup = 136 cell = [[4.2324, 0, 0], [0, 4.2324, 0], [0, 0, 2.6938]] ========================================= Step Time Energy fmax BFGS: 0 16:28:23 -2.408243 3.381749 BFGS: 1 16:28:23 -2.607919 3.239022 BFGS: 2 16:28:23 -2.809105 3.103469 BFGS: 3 16:28:23 -3.005712 2.984292 BFGS: 4 16:28:23 -3.199088 2.880805 BFGS: 5 16:28:23 -3.390234 2.785115 BFGS: 6 16:28:23 -3.579806 2.684827 BFGS: 7 16:28:23 -3.768597 2.589990 BFGS: 8 16:28:23 -3.957512 2.498832 BFGS: 9 16:28:23 -4.147248 2.409497 BFGS: 10 16:28:23 -4.337983 2.319014 BFGS: 11 16:28:23 -4.529417 2.226779 BFGS: 12 16:28:23 -4.721555 2.131469 BFGS: 13 16:28:23 -4.914197 2.031828 BFGS: 14 16:28:23 -5.106915 1.926779 BFGS: 15 16:28:23 -5.299079 1.819711 BFGS: 16 16:28:23 -5.490254 1.714579 BFGS: 17 16:28:23 -5.679252 1.601763 BFGS: 18 16:28:23 -5.864481 1.479221 BFGS: 19 16:28:23 -6.043742 1.407801 BFGS: 20 16:28:23 -6.214962 1.376490 BFGS: 21 16:28:23 -6.375989 1.321572 BFGS: 22 16:28:23 -6.524610 1.241969 BFGS: 23 16:28:23 -6.658993 1.137375 BFGS: 24 16:28:23 -6.777245 1.008426 BFGS: 25 16:28:23 -6.877599 0.856608 BFGS: 26 16:28:23 -6.958704 0.684125 BFGS: 27 16:28:23 -7.019716 0.493524 BFGS: 28 16:28:23 -7.060313 0.287147 BFGS: 29 16:28:23 -7.080700 0.077065 BFGS: 30 16:28:23 -7.083724 0.066826 BFGS: 31 16:28:23 -7.083881 0.065548 BFGS: 32 16:28:23 -7.085068 0.077157 BFGS: 33 16:28:23 -7.085872 0.060812 BFGS: 34 16:28:23 -7.086276 0.027440 BFGS: 35 16:28:23 -7.086341 0.012246 BFGS: 36 16:28:23 -7.086351 0.013780 BFGS: 37 16:28:23 -7.086357 0.014617 BFGS: 38 16:28:23 -7.086371 0.015828 BFGS: 39 16:28:23 -7.086413 0.018019 BFGS: 40 16:28:23 -7.086514 0.020991 BFGS: 41 16:28:23 -7.086764 0.024683 BFGS: 42 16:28:23 -7.087278 0.026983 BFGS: 43 16:28:23 -7.087785 0.025270 BFGS: 44 16:28:23 -7.088291 0.021217 BFGS: 45 16:28:23 -7.088745 0.015685 BFGS: 46 16:28:23 -7.089089 0.009477 BFGS: 47 16:28:23 -7.089159 0.003608 BFGS: 48 16:28:23 -7.089233 0.001521 BFGS: 49 16:28:23 -7.089236 0.000251 BFGS: 50 16:28:23 -7.089236 0.000010 BFGS: 51 16:28:23 -7.089236 0.000001 BFGS: 52 16:28:23 -7.089236 0.000000 BFGS: 53 16:28:23 -7.089236 0.000000 Minimization converged after 53 steps. Maximum force component: 9.154844150555814e-10 eV/Angstrom Maximum stress component: 1.3001365950237367e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] basis = [[2.41910882e-01 2.41910882e-01 4.40013905e-33] [7.58089118e-01 7.58089118e-01 1.76005562e-33] [2.58089118e-01 7.41910882e-01 5.00000000e-01] [7.41910882e-01 2.58089118e-01 5.00000000e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[4.53225541105135, 2.975898468980678e-35, -3.1196227861751277e-32], [2.8385166802879724e-35, 4.53225541105135, -1.9078565144484278e-17], [-3.150144983678645e-33, -7.82640669576473e-18, 3.5015801529178936]]) forces = [[-9.15484415e-10 -9.15484415e-10 3.85373892e-27] [ 9.15484415e-10 9.15484415e-10 -3.85373892e-27] [ 9.15484415e-10 -9.15484415e-10 3.85373892e-27] [-9.15484415e-10 9.15484415e-10 -3.85373892e-27] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 1.30013660e-10 1.30013660e-10 -4.85696992e-11 -3.00376890e-26 -2.91254926e-34 -4.26112431e-50] energy per atom = -1.181539406990585 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0