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_VashishtaKaliaRino_1990_SiO__SM_887826436433_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 14:40:37 110.174196 120.7918 BFGS: 1 14:40:37 93.780233 99.3972 BFGS: 2 14:40:37 82.750863 85.0675 BFGS: 3 14:40:37 72.662756 72.2992 BFGS: 4 14:40:37 63.002488 60.8203 BFGS: 5 14:40:37 54.805707 51.4096 BFGS: 6 14:40:37 47.750194 43.2504 BFGS: 7 14:40:37 41.887093 37.0561 BFGS: 8 14:40:37 37.242834 31.9840 BFGS: 9 14:40:37 33.101481 27.9258 BFGS: 10 14:40:37 29.496074 24.3387 BFGS: 11 14:40:37 26.089783 21.4080 BFGS: 12 14:40:37 23.127478 18.8179 BFGS: 13 14:40:37 20.535864 16.4647 BFGS: 14 14:40:37 18.279731 14.3197 BFGS: 15 14:40:37 16.328195 12.3997 BFGS: 16 14:40:37 14.636141 10.8954 BFGS: 17 14:40:37 13.181281 9.5642 BFGS: 18 14:40:37 11.885520 8.4405 BFGS: 19 14:40:37 10.713517 7.5458 BFGS: 20 14:40:37 9.674029 6.8303 BFGS: 21 14:40:37 8.730124 6.1795 BFGS: 22 14:40:37 7.872883 5.6217 BFGS: 23 14:40:37 7.100392 5.1448 BFGS: 24 14:40:37 6.410044 4.7039 BFGS: 25 14:40:37 5.791880 4.2952 BFGS: 26 14:40:37 5.224980 3.9125 BFGS: 27 14:40:37 4.701389 3.5518 BFGS: 28 14:40:37 4.219216 3.2117 BFGS: 29 14:40:37 3.776672 2.8907 BFGS: 30 14:40:37 3.372064 2.6006 BFGS: 31 14:40:37 3.003795 2.3554 BFGS: 32 14:40:37 2.672452 2.1237 BFGS: 33 14:40:37 2.377769 1.9058 BFGS: 34 14:40:37 2.117293 1.7006 BFGS: 35 14:40:37 1.888771 1.5072 BFGS: 36 14:40:37 1.690126 1.3247 BFGS: 37 14:40:37 1.516186 1.2036 BFGS: 38 14:40:37 1.355432 1.1105 BFGS: 39 14:40:37 1.206333 1.0223 BFGS: 40 14:40:37 1.068334 0.9385 BFGS: 41 14:40:37 0.940918 0.8589 BFGS: 42 14:40:37 0.823596 0.7832 BFGS: 43 14:40:37 0.715911 0.7111 BFGS: 44 14:40:37 0.617431 0.6424 BFGS: 45 14:40:37 0.527753 0.5780 BFGS: 46 14:40:37 0.446495 0.5336 BFGS: 47 14:40:37 0.373297 0.4909 BFGS: 48 14:40:37 0.307821 0.4499 BFGS: 49 14:40:37 0.249748 0.4103 BFGS: 50 14:40:37 0.198777 0.3723 BFGS: 51 14:40:37 0.154624 0.3356 BFGS: 52 14:40:37 0.117022 0.3002 BFGS: 53 14:40:37 0.085949 0.2663 BFGS: 54 14:40:37 0.061059 0.2337 BFGS: 55 14:40:37 0.041994 0.2025 BFGS: 56 14:40:37 0.028393 0.1726 BFGS: 57 14:40:37 0.019700 0.1438 BFGS: 58 14:40:37 0.013206 0.1162 BFGS: 59 14:40:37 0.008067 0.0896 BFGS: 60 14:40:37 0.004230 0.0640 BFGS: 61 14:40:37 0.001647 0.0394 BFGS: 62 14:40:37 0.000270 0.0158 BFGS: 63 14:40:37 0.000000 0.0005 BFGS: 64 14:40:37 0.000000 0.0000 BFGS: 65 14:40:37 -0.000000 0.0000 Minimization converged after 65 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.0028998653448721e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si'] basis = [[0. 0. 0.]] cellpar = Cell([[10.730985543751602, -2.661085222701732e-16, 2.376571693522629e-34], [-5.365492771875801, 9.293306088532452, -3.1840054311518923e-34], [-4.869281997198242e-34, -6.188666169882447e-34, 9.999999986434187]]) forces = [[0. 0. 0.]] stress = [-8.36337673e-80 -1.56457230e-79 -1.00289987e-11 1.08820742e-45 6.73683140e-46 -7.30987226e-80] energy per atom = -8.881784197001252e-16 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0