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 16:42:48 -160.089643 0.8490 BFGS: 1 16:42:49 -160.196754 0.7112 BFGS: 2 16:42:49 -160.369789 0.8035 BFGS: 3 16:42:49 -160.447716 0.6659 BFGS: 4 16:42:49 -160.502532 0.3402 BFGS: 5 16:42:49 -160.527133 0.2720 BFGS: 6 16:42:49 -160.562092 0.4521 BFGS: 7 16:42:49 -160.598573 0.4839 BFGS: 8 16:42:49 -160.624654 0.3010 BFGS: 9 16:42:49 -160.638414 0.1665 BFGS: 10 16:42:49 -160.645690 0.1415 BFGS: 11 16:42:49 -160.651373 0.1745 BFGS: 12 16:42:50 -160.656976 0.1329 BFGS: 13 16:42:50 -160.662484 0.1178 BFGS: 14 16:42:50 -160.669174 0.1370 BFGS: 15 16:42:50 -160.677465 0.1813 BFGS: 16 16:42:50 -160.685947 0.1817 BFGS: 17 16:42:50 -160.694826 0.1845 BFGS: 18 16:42:50 -160.701737 0.1432 BFGS: 19 16:42:50 -160.707125 0.1382 BFGS: 20 16:42:50 -160.711052 0.1196 BFGS: 21 16:42:51 -160.713742 0.1096 BFGS: 22 16:42:51 -160.715560 0.1020 BFGS: 23 16:42:51 -160.716716 0.1006 BFGS: 24 16:42:51 -160.717686 0.1032 BFGS: 25 16:42:52 -160.719019 0.1060 BFGS: 26 16:42:52 -160.721247 0.1221 BFGS: 27 16:42:52 -160.724429 0.1464 BFGS: 28 16:42:53 -160.727827 0.1090 BFGS: 29 16:42:53 -160.730836 0.0938 BFGS: 30 16:42:53 -160.733771 0.1028 BFGS: 31 16:42:53 -160.736699 0.1145 BFGS: 32 16:42:54 -160.738857 0.0881 BFGS: 33 16:42:54 -160.739765 0.0365 BFGS: 34 16:42:54 -160.740084 0.0311 BFGS: 35 16:42:54 -160.740323 0.0297 BFGS: 36 16:42:55 -160.740610 0.0372 BFGS: 37 16:42:55 -160.740813 0.0238 BFGS: 38 16:42:55 -160.740909 0.0177 BFGS: 39 16:42:55 -160.740967 0.0179 BFGS: 40 16:42:55 -160.741049 0.0206 BFGS: 41 16:42:55 -160.741164 0.0240 BFGS: 42 16:42:55 -160.741281 0.0167 BFGS: 43 16:42:55 -160.741381 0.0163 BFGS: 44 16:42:56 -160.741497 0.0210 BFGS: 45 16:42:56 -160.741703 0.0320 BFGS: 46 16:42:56 -160.742054 0.0463 BFGS: 47 16:42:57 -160.742471 0.0421 BFGS: 48 16:42:57 -160.742759 0.0258 BFGS: 49 16:42:57 -160.742905 0.0255 BFGS: 50 16:42:57 -160.743023 0.0236 BFGS: 51 16:42:57 -160.743230 0.0382 BFGS: 52 16:42:58 -160.743526 0.0431 BFGS: 53 16:42:58 -160.743771 0.0283 BFGS: 54 16:42:58 -160.743851 0.0107 BFGS: 55 16:42:59 -160.743864 0.0106 BFGS: 56 16:42:59 -160.743869 0.0105 BFGS: 57 16:42:59 -160.743882 0.0102 BFGS: 58 16:42:59 -160.743911 0.0105 BFGS: 59 16:42:59 -160.743982 0.0167 BFGS: 60 16:43:00 -160.744123 0.0226 BFGS: 61 16:43:00 -160.744325 0.0216 BFGS: 62 16:43:00 -160.744472 0.0122 BFGS: 63 16:43:00 -160.744524 0.0054 BFGS: 64 16:43:01 -160.744532 0.0045 BFGS: 65 16:43:01 -160.744535 0.0042 BFGS: 66 16:43:02 -160.744546 0.0040 BFGS: 67 16:43:02 -160.744570 0.0051 BFGS: 68 16:43:02 -160.744624 0.0080 BFGS: 69 16:43:02 -160.744709 0.0092 BFGS: 70 16:43:02 -160.744788 0.0071 BFGS: 71 16:43:03 -160.744823 0.0030 BFGS: 72 16:43:03 -160.744828 0.0022 BFGS: 73 16:43:03 -160.744828 0.0019 BFGS: 74 16:43:03 -160.744828 0.0019 BFGS: 75 16:43:03 -160.744830 0.0019 BFGS: 76 16:43:03 -160.744832 0.0020 BFGS: 77 16:43:03 -160.744839 0.0031 BFGS: 78 16:43:03 -160.744854 0.0049 BFGS: 79 16:43:04 -160.744894 0.0071 BFGS: 80 16:43:04 -160.744994 0.0102 BFGS: 81 16:43:04 -160.745085 0.0132 BFGS: 82 16:43:04 -160.745185 0.0173 BFGS: 83 16:43:05 -160.745237 0.0168 BFGS: 84 16:43:05 -160.745274 0.0159 BFGS: 85 16:43:05 -160.745316 0.0148 BFGS: 86 16:43:05 -160.745350 0.0124 BFGS: 87 16:43:05 -160.745372 0.0122 BFGS: 88 16:43:05 -160.745406 0.0114 BFGS: 89 16:43:06 -160.745478 0.0159 BFGS: 90 16:43:06 -160.745648 0.0310 BFGS: 91 16:43:06 -160.745965 0.0456 BFGS: 92 16:43:06 -160.746474 0.0515 BFGS: 93 16:43:06 -160.746819 0.0436 BFGS: 94 16:43:07 -160.747642 0.0279 BFGS: 95 16:43:08 -160.748160 0.0331 BFGS: 96 16:43:08 -160.748695 0.0389 BFGS: 97 16:43:08 -160.749001 0.0449 BFGS: 98 16:43:09 -160.749323 0.0253 BFGS: 99 16:43:09 -160.749776 0.0199 BFGS: 100 16:43:10 -160.749941 0.0184 BFGS: 101 16:43:10 -160.750030 0.0436 BFGS: 102 16:43:11 -160.750034 0.0425 BFGS: 103 16:43:11 -160.750231 0.0142 BFGS: 104 16:43:11 -160.750292 0.0061 BFGS: 105 16:43:12 -160.750317 0.0048 BFGS: 106 16:43:12 -160.750327 0.0041 BFGS: 107 16:43:13 -160.750334 0.0033 BFGS: 108 16:43:13 -160.750335 0.0007 BFGS: 109 16:43:13 -160.750336 0.0005 BFGS: 110 16:43:13 -160.750336 0.0002 BFGS: 111 16:43:13 -160.750336 0.0000 BFGS: 112 16:43:14 -160.750336 0.0000 BFGS: 113 16:43:14 -160.750336 0.0000 BFGS: 114 16:43:14 -160.750336 0.0000 BFGS: 115 16:43:14 -160.750336 0.0000 BFGS: 116 16:43:15 -160.750336 0.0000 BFGS: 117 16:43:15 -160.750336 0.0000 BFGS: 118 16:43:16 -160.750336 0.0000 BFGS: 119 16:43:16 -160.750336 0.0000 BFGS: 120 16:43:16 -160.750336 0.0000 BFGS: 121 16:43:16 -160.750336 0.0000 BFGS: 122 16:43:16 -160.750336 0.0000 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