element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP24_14_4e_2e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7091', '0.5697374', '1.1502566', '123.9617', '0.78925885', '0.16497316', '0.80836652', '0.71822615', '0.35196431', '0.015322671', '0.48040729', '0.022269355', '0.78712093', '0.058219038', '0.28639823', '0.76661534', '0.62681973', '0.26484179', '0.82970055', '0.87580824', '0.10026463', '0.7043275'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.17252581 0.16497316 0.98089233] [0.68758081 0.35196431 0.70290348] [0.90616543 0.02226936 0.69328636] [0.52498836 0.28639823 0.2916037 ] [0.96741863 0.26484179 0.79711918] [0.46715324 0.10026463 0.17148074]] spacegroup = 14 cell = [[8.8728, 0, 0], [0, 4.9619, 0], [-11.928153840214, 0, 8.155548789272]] ========================================= Step Time Energy fmax BFGS: 0 14:59:26 -160.089643 0.848991 BFGS: 1 14:59:26 -160.196754 0.711197 BFGS: 2 14:59:26 -160.369789 0.803457 BFGS: 3 14:59:26 -160.447716 0.665877 BFGS: 4 14:59:26 -160.502532 0.340195 BFGS: 5 14:59:26 -160.527133 0.272048 BFGS: 6 14:59:26 -160.562092 0.452122 BFGS: 7 14:59:27 -160.598573 0.483934 BFGS: 8 14:59:27 -160.624654 0.301047 BFGS: 9 14:59:27 -160.638414 0.166507 BFGS: 10 14:59:27 -160.645690 0.141463 BFGS: 11 14:59:27 -160.651373 0.174549 BFGS: 12 14:59:27 -160.656976 0.132920 BFGS: 13 14:59:27 -160.662484 0.117770 BFGS: 14 14:59:27 -160.669174 0.137019 BFGS: 15 14:59:27 -160.677465 0.181347 BFGS: 16 14:59:27 -160.685947 0.181664 BFGS: 17 14:59:27 -160.694826 0.184526 BFGS: 18 14:59:28 -160.701737 0.143212 BFGS: 19 14:59:28 -160.707125 0.138232 BFGS: 20 14:59:28 -160.711052 0.119636 BFGS: 21 14:59:28 -160.713742 0.109576 BFGS: 22 14:59:28 -160.715560 0.102049 BFGS: 23 14:59:28 -160.716716 0.100619 BFGS: 24 14:59:28 -160.717686 0.103200 BFGS: 25 14:59:28 -160.719019 0.106030 BFGS: 26 14:59:28 -160.721247 0.122106 BFGS: 27 14:59:28 -160.724429 0.146363 BFGS: 28 14:59:28 -160.727827 0.109000 BFGS: 29 14:59:28 -160.730836 0.093842 BFGS: 30 14:59:28 -160.733771 0.102828 BFGS: 31 14:59:29 -160.736699 0.114490 BFGS: 32 14:59:29 -160.738857 0.088055 BFGS: 33 14:59:29 -160.739765 0.036507 BFGS: 34 14:59:29 -160.740084 0.031143 BFGS: 35 14:59:29 -160.740323 0.029671 BFGS: 36 14:59:29 -160.740610 0.037200 BFGS: 37 14:59:29 -160.740813 0.023838 BFGS: 38 14:59:29 -160.740909 0.017707 BFGS: 39 14:59:29 -160.740967 0.017938 BFGS: 40 14:59:29 -160.741049 0.020573 BFGS: 41 14:59:29 -160.741164 0.024027 BFGS: 42 14:59:29 -160.741281 0.016675 BFGS: 43 14:59:30 -160.741381 0.016267 BFGS: 44 14:59:30 -160.741497 0.020971 BFGS: 45 14:59:30 -160.741703 0.031958 BFGS: 46 14:59:30 -160.742054 0.046333 BFGS: 47 14:59:30 -160.742471 0.042057 BFGS: 48 14:59:30 -160.742759 0.025829 BFGS: 49 14:59:30 -160.742905 0.025494 BFGS: 50 14:59:30 -160.743023 0.023634 BFGS: 51 14:59:30 -160.743230 0.038217 BFGS: 52 14:59:30 -160.743526 0.043124 BFGS: 53 14:59:30 -160.743771 0.028266 BFGS: 54 14:59:30 -160.743851 0.010654 BFGS: 55 14:59:30 -160.743864 0.010629 BFGS: 56 14:59:31 -160.743869 0.010520 BFGS: 57 14:59:31 -160.743882 0.010153 BFGS: 58 14:59:31 -160.743911 0.010459 BFGS: 59 14:59:31 -160.743982 0.016675 BFGS: 60 14:59:31 -160.744123 0.022551 BFGS: 61 14:59:31 -160.744325 0.021621 BFGS: 62 14:59:31 -160.744472 0.012247 BFGS: 63 14:59:31 -160.744524 0.005367 BFGS: 64 14:59:31 -160.744532 0.004490 BFGS: 65 14:59:31 -160.744535 0.004248 BFGS: 66 14:59:31 -160.744546 0.004049 BFGS: 67 14:59:31 -160.744570 0.005110 BFGS: 68 14:59:31 -160.744624 0.007958 BFGS: 69 14:59:32 -160.744709 0.009165 BFGS: 70 14:59:32 -160.744788 0.007123 BFGS: 71 14:59:32 -160.744823 0.002983 BFGS: 72 14:59:32 -160.744828 0.002225 BFGS: 73 14:59:32 -160.744828 0.001914 BFGS: 74 14:59:32 -160.744828 0.001902 BFGS: 75 14:59:32 -160.744830 0.001917 BFGS: 76 14:59:32 -160.744832 0.002047 BFGS: 77 14:59:32 -160.744839 0.003074 BFGS: 78 14:59:32 -160.744854 0.004912 BFGS: 79 14:59:32 -160.744894 0.007083 BFGS: 80 14:59:32 -160.744994 0.010219 BFGS: 81 14:59:33 -160.745085 0.013246 BFGS: 82 14:59:33 -160.745185 0.017258 BFGS: 83 14:59:33 -160.745237 0.016808 BFGS: 84 14:59:33 -160.745274 0.015924 BFGS: 85 14:59:33 -160.745316 0.014826 BFGS: 86 14:59:33 -160.745350 0.012355 BFGS: 87 14:59:33 -160.745372 0.012171 BFGS: 88 14:59:33 -160.745406 0.011437 BFGS: 89 14:59:33 -160.745478 0.015948 BFGS: 90 14:59:33 -160.745648 0.030986 BFGS: 91 14:59:33 -160.745965 0.045645 BFGS: 92 14:59:34 -160.746474 0.051504 BFGS: 93 14:59:34 -160.746819 0.043595 BFGS: 94 14:59:34 -160.747642 0.027870 BFGS: 95 14:59:34 -160.748160 0.033107 BFGS: 96 14:59:34 -160.748695 0.038923 BFGS: 97 14:59:34 -160.749001 0.044872 BFGS: 98 14:59:34 -160.749323 0.025280 BFGS: 99 14:59:34 -160.749776 0.019905 BFGS: 100 14:59:34 -160.749941 0.018352 BFGS: 101 14:59:34 -160.750030 0.043640 BFGS: 102 14:59:34 -160.750034 0.042517 BFGS: 103 14:59:34 -160.750231 0.014200 BFGS: 104 14:59:34 -160.750292 0.006088 BFGS: 105 14:59:35 -160.750317 0.004792 BFGS: 106 14:59:35 -160.750327 0.004102 BFGS: 107 14:59:35 -160.750334 0.003339 BFGS: 108 14:59:35 -160.750335 0.000736 BFGS: 109 14:59:35 -160.750336 0.000452 BFGS: 110 14:59:35 -160.750336 0.000160 BFGS: 111 14:59:35 -160.750336 0.000034 BFGS: 112 14:59:35 -160.750336 0.000018 BFGS: 113 14:59:35 -160.750336 0.000012 BFGS: 114 14:59:35 -160.750336 0.000005 BFGS: 115 14:59:35 -160.750336 0.000002 BFGS: 116 14:59:35 -160.750336 0.000001 BFGS: 117 14:59:35 -160.750336 0.000000 BFGS: 118 14:59:35 -160.750336 0.000000 BFGS: 119 14:59:36 -160.750336 0.000000 BFGS: 120 14:59:36 -160.750336 0.000000 BFGS: 121 14:59:36 -160.750336 0.000000 BFGS: 122 14:59:36 -160.750336 0.000000 Minimization converged after 122 steps. Maximum force component: 4.4397050418594135e-09 eV/Angstrom Maximum stress component: 1.210890261408266e-10 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 = [[0.17199062 0.25 0.98470146] [0.82800938 0.75 0.51529854] [0.82800938 0.75 0.01529854] [0.17199062 0.25 0.48470146] [0.67199062 0.3389256 0.68728916] [0.32800938 0.8389256 0.81271084] [0.32800938 0.6610744 0.31271084] [0.67199062 0.1610744 0.18728916] [0.94166314 0.9555372 0.7388468 ] [0.05833686 0.4555372 0.7611532 ] [0.05833686 0.0444628 0.2611532 ] [0.94166314 0.5444628 0.2388468 ] [0.55833686 0.36661159 0.29718367] [0.44166314 0.86661159 0.20281633] [0.44166314 0.63338841 0.70281633] [0.55833686 0.13338841 0.79718367] [0.96099531 0.25 0.79299766] [0.03900469 0.75 0.70700234] [0.03900469 0.75 0.20700234] [0.96099531 0.25 0.29299766] [0.46099531 0.16107439 0.16799766] [0.53900469 0.66107439 0.33200234] [0.53900469 0.83892561 0.83200234] [0.46099531 0.33892561 0.66799766]] cellpar = Cell([[8.790597280019421, -2.808522182928372e-19, 0.07205090091229593], [-1.5067490035078632e-19, 5.110335382930114, -2.9697990978182414e-19], [-11.75232092274057, -9.153254461452535e-20, 8.204904151680292]]) forces = [[ 3.39500957e-09 4.47895027e-10 -2.02905981e-09] [-3.39500957e-09 4.47895027e-10 2.02905981e-09] [-3.39500957e-09 -4.47895027e-10 2.02905981e-09] [ 3.39500957e-09 -4.47895027e-10 -2.02905981e-09] [-1.68974314e-09 1.18846243e-09 -3.79796458e-10] [ 1.68974314e-09 1.18846243e-09 3.79796458e-10] [ 1.68974314e-09 -1.18846243e-09 3.79796458e-10] [-1.68974314e-09 -1.18846243e-09 -3.79796458e-10] [-3.17291855e-09 3.27132633e-09 -1.35300691e-09] [ 3.17291855e-09 3.27132633e-09 1.35300691e-09] [ 3.17291855e-09 -3.27132633e-09 1.35300691e-09] [-3.17291855e-09 -3.27132633e-09 -1.35300691e-09] [-1.42110399e-09 -4.24148217e-10 1.70783619e-09] [ 1.42110399e-09 -4.24148217e-10 -1.70783619e-09] [ 1.42110399e-09 4.24148217e-10 -1.70783619e-09] [-1.42110399e-09 4.24148217e-10 1.70783619e-09] [-3.65040862e-09 -4.43970504e-09 8.00075390e-10] [ 3.65040862e-09 -4.43970504e-09 -8.00075390e-10] [ 3.65040862e-09 4.43970504e-09 -8.00075390e-10] [-3.65040862e-09 4.43970504e-09 8.00075390e-10] [ 3.42889570e-09 2.63030073e-09 -1.37982115e-09] [-3.42889570e-09 2.63030073e-09 1.37982115e-09] [-3.42889570e-09 -2.63030073e-09 1.37982115e-09] [ 3.42889570e-09 -2.63030073e-09 -1.37982115e-09]] stress = [ 1.21089026e-10 4.07787249e-12 9.79049661e-11 -1.20229714e-30 -1.31157321e-11 3.65244169e-30] energy per atom = -6.697930649329645 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0