element(s): ['O', 'Si'] AFLOW prototype label: A2B_oI24_24_bcd_2a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y3', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.4969', '0.3023637', '0.27456459', '0.44023615', '0.18693577', '0.82241812', '0.59347962', '0.12042948', '0.1663637', '0.012009195'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0.25 0.92758188] [0.25 0.34347962 0. ] [0.37042948 0.76200919 0.0836363 ] [0.69023615 0. 0.25 ] [0.43693577 0. 0.25 ]] spacegroup = 24 cell = [[15.4969, 0, 0], [0, 4.2549, 0], [0, 0, 4.6857]] ========================================= Step Time Energy fmax BFGS: 0 15:17:07 -148.393698 3.784644 BFGS: 1 15:17:07 -150.503802 2.772918 BFGS: 2 15:17:08 -151.942197 1.719694 BFGS: 3 15:17:08 -152.745721 1.986060 BFGS: 4 15:17:08 -152.992345 2.088004 BFGS: 5 15:17:08 -153.156538 2.095806 BFGS: 6 15:17:08 -153.315446 2.066410 BFGS: 7 15:17:08 -153.475638 2.019835 BFGS: 8 15:17:08 -153.636266 1.962979 BFGS: 9 15:17:08 -153.795997 1.900048 BFGS: 10 15:17:08 -153.953417 1.832966 BFGS: 11 15:17:08 -154.107452 1.763392 BFGS: 12 15:17:09 -154.257214 1.692139 BFGS: 13 15:17:09 -154.402088 1.620007 BFGS: 14 15:17:09 -154.541628 1.547382 BFGS: 15 15:17:09 -154.675557 1.474659 BFGS: 16 15:17:09 -154.803701 1.402027 BFGS: 17 15:17:09 -154.925977 1.329676 BFGS: 18 15:17:09 -155.042353 1.257695 BFGS: 19 15:17:09 -155.152837 1.186173 BFGS: 20 15:17:09 -155.257460 1.115148 BFGS: 21 15:17:09 -155.356266 1.044659 BFGS: 22 15:17:10 -155.449307 0.974718 BFGS: 23 15:17:10 -155.536634 0.905338 BFGS: 24 15:17:10 -155.618299 0.836520 BFGS: 25 15:17:10 -155.694350 0.768262 BFGS: 26 15:17:10 -155.764829 0.700560 BFGS: 27 15:17:10 -155.829774 0.633405 BFGS: 28 15:17:10 -155.889215 0.566787 BFGS: 29 15:17:10 -155.943178 0.500692 BFGS: 30 15:17:10 -155.991679 0.435917 BFGS: 31 15:17:11 -156.034730 0.379723 BFGS: 32 15:17:11 -156.072332 0.324093 BFGS: 33 15:17:11 -156.104479 0.269009 BFGS: 34 15:17:11 -156.131154 0.233869 BFGS: 35 15:17:11 -156.152330 0.204082 BFGS: 36 15:17:11 -156.167961 0.174023 BFGS: 37 15:17:11 -156.177981 0.143402 BFGS: 38 15:17:11 -156.182312 0.111317 BFGS: 39 15:17:11 -156.182983 0.106916 BFGS: 40 15:17:11 -156.185851 0.092916 BFGS: 41 15:17:12 -156.187205 0.091886 BFGS: 42 15:17:12 -156.188155 0.096297 BFGS: 43 15:17:12 -156.189024 0.100953 BFGS: 44 15:17:12 -156.191230 0.108271 BFGS: 45 15:17:12 -156.195564 0.114331 BFGS: 46 15:17:12 -156.200285 0.114957 BFGS: 47 15:17:12 -156.205173 0.112690 BFGS: 48 15:17:12 -156.210166 0.114331 BFGS: 49 15:17:12 -156.215161 0.112700 BFGS: 50 15:17:12 -156.220058 0.108690 BFGS: 51 15:17:13 -156.224769 0.102900 BFGS: 52 15:17:13 -156.229220 0.095760 BFGS: 53 15:17:13 -156.233351 0.087581 BFGS: 54 15:17:13 -156.237116 0.078589 BFGS: 55 15:17:13 -156.240479 0.068946 BFGS: 56 15:17:13 -156.243409 0.058766 BFGS: 57 15:17:13 -156.245885 0.048123 BFGS: 58 15:17:13 -156.247885 0.037059 BFGS: 59 15:17:13 -156.249392 0.025584 BFGS: 60 15:17:13 -156.250388 0.016906 BFGS: 61 15:17:14 -156.250852 0.008754 BFGS: 62 15:17:14 -156.250889 0.005532 BFGS: 63 15:17:14 -156.250898 0.004062 BFGS: 64 15:17:14 -156.250911 0.005071 BFGS: 65 15:17:14 -156.250913 0.004703 BFGS: 66 15:17:14 -156.250914 0.004222 BFGS: 67 15:17:14 -156.250915 0.003591 BFGS: 68 15:17:14 -156.250919 0.004079 BFGS: 69 15:17:14 -156.250926 0.004964 BFGS: 70 15:17:15 -156.250938 0.007097 BFGS: 71 15:17:15 -156.250957 0.007934 BFGS: 72 15:17:15 -156.250975 0.005854 BFGS: 73 15:17:15 -156.250985 0.003218 BFGS: 74 15:17:15 -156.250988 0.001364 BFGS: 75 15:17:15 -156.250988 0.000571 BFGS: 76 15:17:15 -156.250989 0.000213 BFGS: 77 15:17:15 -156.250989 0.000052 BFGS: 78 15:17:15 -156.250989 0.000029 BFGS: 79 15:17:15 -156.250989 0.000019 BFGS: 80 15:17:16 -156.250989 0.000006 BFGS: 81 15:17:16 -156.250989 0.000002 BFGS: 82 15:17:16 -156.250989 0.000001 BFGS: 83 15:17:16 -156.250989 0.000000 BFGS: 84 15:17:16 -156.250989 0.000000 BFGS: 85 15:17:16 -156.250989 0.000000 BFGS: 86 15:17:16 -156.250989 0.000000 BFGS: 87 15:17:16 -156.250989 0.000000 BFGS: 88 15:17:16 -156.250989 0.000000 BFGS: 89 15:17:16 -156.250989 0.000000 BFGS: 90 15:17:17 -156.250989 0.000000 BFGS: 91 15:17:17 -156.250989 0.000000 Minimization converged after 91 steps. Maximum force component: 8.731673013101515e-09 eV/Angstrom Maximum stress component: 3.529216744814714e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 2.50000000e-01 8.66195073e-01] [5.00000000e-01 7.50000000e-01 3.66195073e-01] [4.07112115e-17 7.50000000e-01 6.33804927e-01] [5.00000000e-01 2.50000000e-01 1.33804927e-01] [2.50000000e-01 3.94634812e-01 2.73469689e-16] [2.50000000e-01 6.05365188e-01 5.00000000e-01] [7.50000000e-01 8.94634812e-01 5.00000000e-01] [7.50000000e-01 1.05365188e-01 2.51756515e-16] [3.67268015e-01 7.63979544e-01 1.44060038e-01] [1.32731985e-01 2.36020456e-01 6.44060038e-01] [6.32731985e-01 2.63979544e-01 3.55939962e-01] [8.67268015e-01 7.36020456e-01 8.55939962e-01] [8.67268015e-01 2.63979544e-01 6.44060038e-01] [6.32731985e-01 7.36020456e-01 1.44060038e-01] [1.32731985e-01 7.63979544e-01 8.55939962e-01] [3.67268015e-01 2.36020456e-01 3.55939962e-01] [6.92251571e-01 0.00000000e+00 2.50000000e-01] [8.07748429e-01 0.00000000e+00 7.50000000e-01] [3.07748429e-01 5.00000000e-01 2.50000000e-01] [1.92251571e-01 5.00000000e-01 7.50000000e-01] [4.36122402e-01 0.00000000e+00 2.50000000e-01] [6.38775985e-02 0.00000000e+00 7.50000000e-01] [5.63877598e-01 5.00000000e-01 2.50000000e-01] [9.36122402e-01 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[16.398370337258676, 4.4904065147009973e-32, 5.879482929466568e-15], [0.0, 4.5797081830490285, -1.9959668961222373e-17], [0.0, -2.1124162557582453e-17, 4.979525978221717]]) forces = [[-6.46801663e-30 3.70415339e-26 -8.73167301e-09] [-3.23400832e-30 3.70415339e-26 -8.73167301e-09] [-6.46801663e-30 -3.70415339e-26 8.73167301e-09] [-3.23400832e-30 -3.70415339e-26 8.73167301e-09] [-3.23400832e-30 8.22757898e-09 -3.58541978e-26] [-3.23400832e-30 -8.22757898e-09 3.58541978e-26] [-1.61700416e-30 8.22757898e-09 -3.58541978e-26] [-1.61700416e-30 -8.22757898e-09 3.58541978e-26] [ 9.31180549e-11 7.33949623e-10 -3.00970880e-09] [-9.31180549e-11 -7.33949623e-10 -3.00970880e-09] [-9.31180549e-11 7.33949623e-10 3.00970880e-09] [ 9.31180549e-11 -7.33949623e-10 3.00970880e-09] [ 9.31180549e-11 7.33949623e-10 -3.00970880e-09] [-9.31180549e-11 -7.33949623e-10 -3.00970880e-09] [-9.31180549e-11 7.33949623e-10 3.00970880e-09] [ 9.31180549e-11 -7.33949623e-10 3.00970880e-09] [-3.15042497e-09 -8.62688702e-42 -1.12955553e-24] [ 3.15042497e-09 8.62688702e-42 1.12955553e-24] [ 3.15042497e-09 8.62688702e-42 1.12955553e-24] [-3.15042497e-09 -8.62688702e-42 -1.12955553e-24] [-2.14388030e-09 -5.87064071e-42 -7.68668309e-25] [ 2.14388030e-09 5.87064071e-42 7.68668309e-25] [ 2.14388030e-09 5.87064071e-42 7.68668309e-25] [-2.14388030e-09 -5.87064071e-42 -7.68668309e-25]] stress = [1.31190167e-11 3.52921674e-11 2.73910919e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.510457858178278 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0