element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC96_12_4i6j_2i3j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['19.3472', '0.97092086', '0.28175136', '83.0987', '0.51795616', '0.2830057', '0.82319391', '0.7979883', '0.016632632', '0.28310881', '0.67376256', '0.8672251', '0.55868987', '0.53573905', '0.94121748', '0.46175961', '0.39209395', '0.57148861', '0.44314462', '0.31846241', '0.35556756', '0.8281281', '0.2504042', '0.72640409', '0.20314943', '0.10621322', '0.57167318', '0.56324248', '0.17887551', '0.64470287', '0.88981277', '0.24811723', '0.42187112', '0.51649826', '0.32154029', '0.57584284', '0.64236652', '0.24896125', '0.69173278', '0.92189502', '0.1751813', '0.42461072', '0.70969088'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.48204384 0. 0.7169943 ] [0.17680609 0. 0.2020117 ] [0.98336737 0. 0.71689119] [0.32623744 0. 0.1327749 ] [0.10790605 0.07148861 0.55685538] [0.18153759 0.85556756 0.1718719 ] [0.2495958 0.22640409 0.79685057] [0.39378678 0.07167318 0.43675752] [0.32112449 0.14470287 0.11018723] [0.25188277 0.92187112 0.48350174] [0.44131013 0. 0.46426095] [0.05878252 0. 0.53824039] [0.17845971 0.07584284 0.35763348] [0.25103875 0.19173278 0.07810498] [0.3248187 0.92461072 0.29030912]] spacegroup = 12 cell = [[19.3472, 0, 0], [0, 18.7846, 0], [0.65500070775561, 0, 5.4116046864899]] ========================================= Step Time Energy fmax BFGS: 0 13:54:02 -508.122602 10.084686 BFGS: 1 13:54:02 -518.920560 7.947618 BFGS: 2 13:54:02 -524.227780 6.655567 BFGS: 3 13:54:02 -529.618299 4.314228 BFGS: 4 13:54:03 -534.038630 5.521292 BFGS: 5 13:54:03 -537.511593 6.572046 BFGS: 6 13:54:03 -540.440428 5.894284 BFGS: 7 13:54:03 -542.483448 5.416295 BFGS: 8 13:54:04 -544.437054 5.486622 BFGS: 9 13:54:04 -546.510711 4.792181 BFGS: 10 13:54:04 -548.410578 5.593885 BFGS: 11 13:54:04 -550.372912 5.042186 BFGS: 12 13:54:04 -552.368909 4.631969 BFGS: 13 13:54:04 -554.572617 4.520148 BFGS: 14 13:54:04 -556.803575 4.367405 BFGS: 15 13:54:04 -558.933447 4.465345 BFGS: 16 13:54:04 -559.469580 23.991653 BFGS: 17 13:54:04 -560.399374 42.109664 BFGS: 18 13:54:04 -563.669533 10.183837 BFGS: 19 13:54:04 -565.140049 7.844939 BFGS: 20 13:54:05 -566.217766 3.682172 BFGS: 21 13:54:05 -567.133403 3.748900 BFGS: 22 13:54:05 -567.995181 3.824959 BFGS: 23 13:54:05 -568.814995 3.891501 BFGS: 24 13:54:05 -569.594317 3.571880 BFGS: 25 13:54:05 -570.306736 3.611202 BFGS: 26 13:54:05 -570.970589 3.642782 BFGS: 27 13:54:05 -571.601731 3.431737 BFGS: 28 13:54:05 -572.148650 3.439887 BFGS: 29 13:54:06 -572.619435 3.464235 BFGS: 30 13:54:06 -573.059257 3.495032 BFGS: 31 13:54:06 -573.466521 3.424240 BFGS: 32 13:54:06 -573.643356 6.869812 BFGS: 33 13:54:06 -573.916192 4.674720 BFGS: 34 13:54:06 -574.138607 2.651300 BFGS: 35 13:54:06 -574.309239 1.395896 BFGS: 36 13:54:07 -574.461997 1.189432 BFGS: 37 13:54:07 -574.599181 0.918272 BFGS: 38 13:54:07 -574.724147 0.863285 BFGS: 39 13:54:07 -574.834917 1.081798 BFGS: 40 13:54:07 -574.932257 1.135115 BFGS: 41 13:54:07 -575.019812 1.035146 BFGS: 42 13:54:07 -575.103400 0.821612 BFGS: 43 13:54:08 -575.186614 0.731416 BFGS: 44 13:54:08 -575.270474 0.737002 BFGS: 45 13:54:08 -575.354866 0.738339 BFGS: 46 13:54:08 -575.439548 0.747456 BFGS: 47 13:54:08 -575.524373 0.753353 BFGS: 48 13:54:08 -575.609287 0.752833 BFGS: 49 13:54:08 -575.694279 0.748260 BFGS: 50 13:54:09 -575.779352 0.759701 BFGS: 51 13:54:09 -575.864506 0.779961 BFGS: 52 13:54:09 -575.949737 0.797427 BFGS: 53 13:54:09 -576.035030 0.812462 BFGS: 54 13:54:09 -576.120367 0.825337 BFGS: 55 13:54:09 -576.205721 0.836258 BFGS: 56 13:54:09 -576.291064 0.845393 BFGS: 57 13:54:09 -576.376365 0.852877 BFGS: 58 13:54:09 -576.461589 0.858827 BFGS: 59 13:54:09 -576.546704 0.863340 BFGS: 60 13:54:10 -576.631674 0.866503 BFGS: 61 13:54:10 -576.716466 0.868396 BFGS: 62 13:54:10 -576.801044 0.869085 BFGS: 63 13:54:10 -576.885376 0.868637 BFGS: 64 13:54:10 -576.969426 0.867106 BFGS: 65 13:54:10 -577.053162 0.864548 BFGS: 66 13:54:10 -577.136551 0.861010 BFGS: 67 13:54:10 -577.219561 0.856537 BFGS: 68 13:54:10 -577.302157 0.851171 BFGS: 69 13:54:10 -577.384279 0.844952 BFGS: 70 13:54:11 -577.465859 0.837921 BFGS: 71 13:54:11 -577.546865 0.830113 BFGS: 72 13:54:11 -577.627267 0.821559 BFGS: 73 13:54:11 -577.707035 0.812291 BFGS: 74 13:54:11 -577.786139 0.802338 BFGS: 75 13:54:11 -577.864547 0.791727 BFGS: 76 13:54:11 -577.942230 0.780484 BFGS: 77 13:54:11 -578.019159 0.768633 BFGS: 78 13:54:11 -578.095305 0.756198 BFGS: 79 13:54:12 -578.170637 0.743201 BFGS: 80 13:54:12 -578.245129 0.729664 BFGS: 81 13:54:12 -578.318752 0.715607 BFGS: 82 13:54:12 -578.391478 0.701051 BFGS: 83 13:54:12 -578.463283 0.686015 BFGS: 84 13:54:12 -578.534139 0.670519 BFGS: 85 13:54:12 -578.604022 0.654581 BFGS: 86 13:54:12 -578.672909 0.638219 BFGS: 87 13:54:12 -578.740777 0.661161 BFGS: 88 13:54:12 -578.807605 0.696799 BFGS: 89 13:54:12 -578.873372 0.731342 BFGS: 90 13:54:13 -578.938061 0.764744 BFGS: 91 13:54:13 -579.001653 0.796961 BFGS: 92 13:54:13 -579.064134 0.827960 BFGS: 93 13:54:13 -579.125489 0.857698 BFGS: 94 13:54:13 -579.185707 0.886164 BFGS: 95 13:54:13 -579.244777 0.913296 BFGS: 96 13:54:13 -579.302691 0.939142 BFGS: 97 13:54:13 -579.359442 0.963538 BFGS: 98 13:54:13 -579.415025 0.986772 BFGS: 99 13:54:14 -579.469440 1.008165 BFGS: 100 13:54:14 -579.522683 1.029211 BFGS: 101 13:54:14 -579.574761 1.046377 BFGS: 102 13:54:14 -579.625671 1.068174 BFGS: 103 13:54:14 -579.675436 1.073359 BFGS: 104 13:54:14 -579.724019 1.116604 BFGS: 105 13:54:14 -579.771543 1.054221 BFGS: 106 13:54:14 -579.817656 1.263899 BFGS: 107 13:54:14 -579.862995 0.936415 BFGS: 108 13:54:14 -579.906676 1.221343 BFGS: 109 13:54:14 -579.949506 1.142553 BFGS: 110 13:54:15 -579.991158 1.201897 BFGS: 111 13:54:15 -580.031857 1.204314 BFGS: 112 13:54:15 -580.071550 1.226352 BFGS: 113 13:54:15 -580.110304 1.236248 BFGS: 114 13:54:15 -580.148135 1.248244 BFGS: 115 13:54:15 -580.185088 1.255626 BFGS: 116 13:54:15 -580.221196 1.261885 BFGS: 117 13:54:15 -580.256503 1.265212 BFGS: 118 13:54:15 -580.291050 1.266727 BFGS: 119 13:54:15 -580.324882 1.265831 BFGS: 120 13:54:15 -580.358046 1.262994 BFGS: 121 13:54:15 -580.390589 1.257985 BFGS: 122 13:54:15 -580.422560 1.251058 BFGS: 123 13:54:16 -580.454011 1.242114 BFGS: 124 13:54:16 -580.484991 1.231324 BFGS: 125 13:54:16 -580.515553 1.218642 BFGS: 126 13:54:16 -580.545748 1.204204 BFGS: 127 13:54:16 -580.575627 1.187985 BFGS: 128 13:54:16 -580.605242 1.170106 BFGS: 129 13:54:16 -580.634642 1.150547 BFGS: 130 13:54:16 -580.663876 1.129425 BFGS: 131 13:54:16 -580.692993 1.106714 BFGS: 132 13:54:16 -580.722036 1.082540 BFGS: 133 13:54:16 -580.751049 1.056851 BFGS: 134 13:54:16 -580.780073 1.029799 BFGS: 135 13:54:17 -580.809145 1.001289 BFGS: 136 13:54:17 -580.838300 0.971524 BFGS: 137 13:54:17 -580.867570 0.940319 BFGS: 138 13:54:17 -580.896982 0.907999 BFGS: 139 13:54:17 -580.926561 0.874180 BFGS: 140 13:54:18 -580.956326 0.839482 BFGS: 141 13:54:18 -580.986294 0.803039 BFGS: 142 13:54:18 -581.016476 0.766231 BFGS: 143 13:54:19 -581.046882 0.726916 BFGS: 144 13:54:20 -581.077509 0.688630 BFGS: 145 13:54:20 -581.108369 0.645446 BFGS: 146 13:54:21 -581.139429 0.607663 BFGS: 147 13:54:21 -581.170728 0.556904 BFGS: 148 13:54:22 -581.202156 0.526949 BFGS: 149 13:54:23 -581.233870 0.513051 BFGS: 150 13:54:23 -581.265482 0.511713 BFGS: 151 13:54:23 -581.297645 0.509137 BFGS: 152 13:54:24 -581.328888 0.503814 BFGS: 153 13:54:24 -581.361321 0.498010 BFGS: 154 13:54:24 -581.392082 0.488892 BFGS: 155 13:54:24 -581.423763 0.478476 BFGS: 156 13:54:24 -581.454701 0.464979 BFGS: 157 13:54:24 -581.485876 0.448989 BFGS: 158 13:54:25 -581.516668 0.429871 BFGS: 159 13:54:25 -581.547344 0.407604 BFGS: 160 13:54:25 -581.577629 0.381790 BFGS: 161 13:54:25 -581.607580 0.352175 BFGS: 162 13:54:25 -581.637033 0.350250 BFGS: 163 13:54:26 -581.665981 0.349814 BFGS: 164 13:54:26 -581.694320 0.376197 BFGS: 165 13:54:26 -581.722054 0.454795 BFGS: 166 13:54:26 -581.749168 0.533706 BFGS: 167 13:54:27 -581.775805 0.619698 BFGS: 168 13:54:27 -581.802237 0.704879 BFGS: 169 13:54:28 -581.829205 0.793675 BFGS: 170 13:54:28 -581.858360 0.867011 BFGS: 171 13:54:28 -581.892473 0.898736 BFGS: 172 13:54:28 -581.923009 0.866296 BFGS: 173 13:54:29 -581.958598 0.735991 BFGS: 174 13:54:29 -582.000623 0.768706 BFGS: 175 13:54:29 -582.054436 0.422293 BFGS: 176 13:54:29 -582.089841 1.325629 BFGS: 177 13:54:30 -582.110120 0.887019 BFGS: 178 13:54:30 -582.128903 0.876201 BFGS: 179 13:54:30 -582.146498 0.861630 BFGS: 180 13:54:31 -582.163356 0.834100 BFGS: 181 13:54:31 -582.179744 0.816476 BFGS: 182 13:54:31 -582.195762 0.793430 BFGS: 183 13:54:31 -582.211526 0.777915 BFGS: 184 13:54:32 -582.227063 0.758474 BFGS: 185 13:54:32 -582.242436 0.745150 BFGS: 186 13:54:32 -582.257644 0.727929 BFGS: 187 13:54:32 -582.272730 0.716541 BFGS: 188 13:54:33 -582.287680 0.700514 BFGS: 189 13:54:33 -582.302531 0.691121 BFGS: 190 13:54:33 -582.317257 0.675337 BFGS: 191 13:54:33 -582.331903 0.668530 BFGS: 192 13:54:33 -582.346422 0.651614 BFGS: 193 13:54:34 -582.360880 0.649017 BFGS: 194 13:54:34 -582.375196 0.628199 BFGS: 195 13:54:34 -582.389486 0.633819 BFGS: 196 13:54:34 -582.403587 0.602826 BFGS: 197 13:54:34 -582.417734 0.625573 BFGS: 198 13:54:35 -582.431591 0.573323 BFGS: 199 13:54:35 -582.445612 0.621134 BFGS: 200 13:54:35 -582.459228 0.556149 BFGS: 201 13:54:35 -582.473050 0.598519 BFGS: 202 13:54:35 -582.486521 0.587667 BFGS: 203 13:54:36 -582.500100 0.600096 BFGS: 204 13:54:36 -582.513447 0.614525 BFGS: 205 13:54:36 -582.526820 0.621880 BFGS: 206 13:54:36 -582.540023 0.637724 BFGS: 207 13:54:36 -582.553219 0.641343 BFGS: 208 13:54:36 -582.566267 0.658352 BFGS: 209 13:54:37 -582.579299 0.657945 BFGS: 210 13:54:37 -582.592189 0.677231 BFGS: 211 13:54:37 -582.605069 0.671072 BFGS: 212 13:54:37 -582.617794 0.695411 BFGS: 213 13:54:38 -582.630534 0.679622 BFGS: 214 13:54:38 -582.643085 0.714582 BFGS: 215 13:54:38 -582.655700 0.682021 BFGS: 216 13:54:38 -582.668062 0.736054 BFGS: 217 13:54:38 -582.680563 0.680114 BFGS: 218 13:54:38 -582.692732 0.753455 BFGS: 219 13:54:39 -582.705089 0.687491 BFGS: 220 13:54:39 -582.717114 0.755628 BFGS: 221 13:54:39 -582.729284 0.706023 BFGS: 222 13:54:39 -582.741206 0.752596 BFGS: 223 13:54:39 -582.753200 0.721666 BFGS: 224 13:54:40 -582.765019 0.751749 BFGS: 225 13:54:40 -582.776862 0.731258 BFGS: 226 13:54:40 -582.788571 0.752112 BFGS: 227 13:54:41 -582.800281 0.736013 BFGS: 228 13:54:41 -582.811879 0.752215 BFGS: 229 13:54:41 -582.823465 0.736857 BFGS: 230 13:54:41 -582.834952 0.751444 BFGS: 231 13:54:41 -582.846422 0.734037 BFGS: 232 13:54:41 -582.857802 0.749887 BFGS: 233 13:54:42 -582.869161 0.727179 BFGS: 234 13:54:42 -582.880436 0.748308 BFGS: 235 13:54:42 -582.891686 0.715357 BFGS: 236 13:54:42 -582.902862 0.747803 BFGS: 237 13:54:42 -582.913997 0.698762 BFGS: 238 13:54:42 -582.925076 0.745705 BFGS: 239 13:54:43 -582.936084 0.685735 BFGS: 240 13:54:43 -582.947065 0.730061 BFGS: 241 13:54:43 -582.957950 0.683449 BFGS: 242 13:54:43 -582.968838 0.703384 BFGS: 243 13:54:43 -582.979625 0.679826 BFGS: 244 13:54:43 -582.990441 0.674444 BFGS: 245 13:54:43 -583.001134 0.672820 BFGS: 246 13:54:43 -583.011906 0.638660 BFGS: 247 13:54:43 -583.022477 0.670974 BFGS: 248 13:54:43 -583.033245 0.585872 BFGS: 249 13:54:44 -583.043630 0.677815 BFGS: 250 13:54:44 -583.054361 0.540202 BFGS: 251 13:54:44 -583.064624 0.644715 BFGS: 252 13:54:44 -583.075173 0.541011 BFGS: 253 13:54:44 -583.085442 0.595378 BFGS: 254 13:54:44 -583.095849 0.533536 BFGS: 255 13:54:44 -583.106109 0.555634 BFGS: 256 13:54:44 -583.116427 0.510826 BFGS: 257 13:54:44 -583.126644 0.517709 BFGS: 258 13:54:44 -583.136880 0.476722 BFGS: 259 13:54:45 -583.147012 0.476231 BFGS: 260 13:54:45 -583.157136 0.431013 BFGS: 261 13:54:45 -583.167124 0.428060 BFGS: 262 13:54:45 -583.177096 0.366984 BFGS: 263 13:54:45 -583.186902 0.500824 BFGS: 264 13:54:45 -583.196928 0.786714 BFGS: 265 13:54:45 -583.206555 1.128686 BFGS: 266 13:54:45 -583.214404 0.575309 BFGS: 267 13:54:46 -583.221978 0.433568 BFGS: 268 13:54:46 -583.226440 0.483365 BFGS: 269 13:54:46 -583.229528 0.456658 BFGS: 270 13:54:46 -583.231840 0.362058 BFGS: 271 13:54:46 -583.233709 0.439127 BFGS: 272 13:54:46 -583.235507 0.306042 BFGS: 273 13:54:46 -583.237221 0.321255 BFGS: 274 13:54:46 -583.238759 0.237118 BFGS: 275 13:54:47 -583.240282 0.269678 BFGS: 276 13:54:47 -583.242258 0.363573 BFGS: 277 13:54:47 -583.244744 0.355654 BFGS: 278 13:54:47 -583.247777 0.267581 BFGS: 279 13:54:47 -583.251812 0.147174 BFGS: 280 13:54:47 -583.257227 0.121721 BFGS: 281 13:54:47 -583.263117 0.119489 BFGS: 282 13:54:48 -583.269316 0.133209 BFGS: 283 13:54:48 -583.275561 0.226611 BFGS: 284 13:54:48 -583.281759 0.290758 BFGS: 285 13:54:48 -583.287856 0.346194 BFGS: 286 13:54:48 -583.293909 0.379022 BFGS: 287 13:54:48 -583.299899 0.409568 BFGS: 288 13:54:48 -583.305909 0.417573 BFGS: 289 13:54:49 -583.311890 0.435122 BFGS: 290 13:54:49 -583.317936 0.450479 BFGS: 291 13:54:49 -583.323965 0.474873 BFGS: 292 13:54:49 -583.329918 0.545155 BFGS: 293 13:54:49 -583.336065 0.560243 BFGS: 294 13:54:49 -583.342059 0.617662 BFGS: 295 13:54:50 -583.348219 0.638180 BFGS: 296 13:54:50 -583.354361 0.679227 BFGS: 297 13:54:50 -583.360628 0.700225 BFGS: 298 13:54:50 -583.366933 0.731183 BFGS: 299 13:54:50 -583.373345 0.749202 BFGS: 300 13:54:50 -583.379811 0.773239 BFGS: 301 13:54:50 -583.386373 0.787301 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2340 13:57:18 -587.071542 0.041668 BFGS: 2341 13:57:18 -587.071561 0.039815 BFGS: 2342 13:57:18 -587.071583 0.043821 BFGS: 2343 13:57:18 -587.071596 0.032107 BFGS: 2344 13:57:18 -587.071602 0.031326 BFGS: 2345 13:57:18 -587.071605 0.029261 BFGS: 2346 13:57:18 -587.071611 0.025631 BFGS: 2347 13:57:18 -587.071619 0.026572 BFGS: 2348 13:57:18 -587.071629 0.024253 BFGS: 2349 13:57:18 -587.071638 0.027469 BFGS: 2350 13:57:18 -587.071648 0.027975 BFGS: 2351 13:57:18 -587.071659 0.030330 BFGS: 2352 13:57:18 -587.071672 0.032569 BFGS: 2353 13:57:18 -587.071688 0.029476 BFGS: 2354 13:57:18 -587.071708 0.028326 BFGS: 2355 13:57:19 -587.071730 0.020457 BFGS: 2356 13:57:19 -587.071749 0.020218 BFGS: 2357 13:57:19 -587.071769 0.018588 BFGS: 2358 13:57:19 -587.071786 0.015119 BFGS: 2359 13:57:19 -587.071802 0.012044 BFGS: 2360 13:57:19 -587.071815 0.010899 BFGS: 2361 13:57:19 -587.071824 0.007726 BFGS: 2362 13:57:19 -587.071830 0.008660 BFGS: 2363 13:57:19 -587.071833 0.006741 BFGS: 2364 13:57:19 -587.071837 0.007312 BFGS: 2365 13:57:19 -587.071839 0.002843 BFGS: 2366 13:57:19 -587.071839 0.004589 BFGS: 2367 13:57:19 -587.071840 0.003138 BFGS: 2368 13:57:19 -587.071841 0.003419 BFGS: 2369 13:57:19 -587.071841 0.002050 BFGS: 2370 13:57:19 -587.071841 0.001701 BFGS: 2371 13:57:19 -587.071841 0.001473 BFGS: 2372 13:57:19 -587.071841 0.000816 BFGS: 2373 13:57:19 -587.071841 0.000915 BFGS: 2374 13:57:19 -587.071841 0.000475 BFGS: 2375 13:57:19 -587.071841 0.000570 BFGS: 2376 13:57:19 -587.071841 0.000429 BFGS: 2377 13:57:19 -587.071841 0.000258 BFGS: 2378 13:57:19 -587.071841 0.000263 BFGS: 2379 13:57:20 -587.071841 0.000174 BFGS: 2380 13:57:20 -587.071841 0.000134 BFGS: 2381 13:57:20 -587.071841 0.000131 BFGS: 2382 13:57:20 -587.071841 0.000155 BFGS: 2383 13:57:20 -587.071841 0.000090 BFGS: 2384 13:57:20 -587.071841 0.000073 BFGS: 2385 13:57:20 -587.071841 0.000046 BFGS: 2386 13:57:20 -587.071841 0.000047 BFGS: 2387 13:57:20 -587.071841 0.000035 BFGS: 2388 13:57:20 -587.071841 0.000036 BFGS: 2389 13:57:20 -587.071841 0.000016 BFGS: 2390 13:57:20 -587.071841 0.000016 BFGS: 2391 13:57:20 -587.071841 0.000005 BFGS: 2392 13:57:20 -587.071841 0.000004 BFGS: 2393 13:57:20 -587.071841 0.000002 BFGS: 2394 13:57:20 -587.071841 0.000001 BFGS: 2395 13:57:20 -587.071841 0.000002 BFGS: 2396 13:57:20 -587.071841 0.000000 BFGS: 2397 13:57:20 -587.071841 0.000001 BFGS: 2398 13:57:20 -587.071841 0.000000 BFGS: 2399 13:57:20 -587.071841 0.000000 BFGS: 2400 13:57:20 -587.071841 0.000000 BFGS: 2401 13:57:20 -587.071841 0.000000 BFGS: 2402 13:57:20 -587.071841 0.000000 BFGS: 2403 13:57:20 -587.071841 0.000000 BFGS: 2404 13:57:21 -587.071841 0.000000 BFGS: 2405 13:57:21 -587.071841 0.000000 BFGS: 2406 13:57:21 -587.071841 0.000000 Minimization converged after 2406 steps. Maximum force component: 3.606671957617768e-09 eV/Angstrom Maximum stress component: 1.0624400131406288e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.46451928 0. 0.56905186] [0.53548072 0. 0.43094814] [0.96451928 0.5 0.56905186] [0.03548072 0.5 0.43094814] [0.16586468 0. 0.19539214] [0.83413532 0. 0.80460786] [0.66586468 0.5 0.19539214] [0.33413532 0.5 0.80460786] [0.03548072 0. 0.56905186] [0.96451928 0. 0.43094814] [0.53548072 0.5 0.56905186] [0.46451928 0.5 0.43094814] [0.33413532 0. 0.19539214] [0.66586468 0. 0.80460786] [0.83413532 0.5 0.19539214] [0.16586468 0.5 0.80460786] [0.10109784 0.06947801 0.34871741] [0.89890216 0.06947801 0.65128259] [0.60109784 0.56947801 0.34871741] [0.39890216 0.56947801 0.65128259] [0.89890216 0.93052199 0.65128259] [0.10109784 0.93052199 0.34871741] [0.39890216 0.43052199 0.65128259] [0.60109784 0.43052199 0.34871741] [0.18052199 0.85109784 0.15128259] [0.81947801 0.85109784 0.84871741] [0.68052199 0.35109784 0.15128259] [0.31947801 0.35109784 0.84871741] [0.81947801 0.14890216 0.84871741] [0.18052199 0.14890216 0.15128259] [0.31947801 0.64890216 0.84871741] [0.68052199 0.64890216 0.15128259] [0.25 0.21451928 0.93094814] [0.75 0.21451928 0.06905186] [0.75 0.71451928 0.93094814] [0.25 0.71451928 0.06905186] [0.75 0.78548072 0.06905186] [0.25 0.78548072 0.93094814] [0.25 0.28548072 0.06905186] [0.75 0.28548072 0.93094814] [0.39890216 0.06947801 0.34871741] [0.60109784 0.06947801 0.65128259] [0.89890216 0.56947801 0.34871741] [0.10109784 0.56947801 0.65128259] [0.60109784 0.93052199 0.65128259] [0.39890216 0.93052199 0.34871741] [0.10109784 0.43052199 0.65128259] [0.89890216 0.43052199 0.34871741] [0.31947801 0.14890216 0.15128259] [0.68052199 0.14890216 0.84871741] [0.81947801 0.64890216 0.15128259] [0.18052199 0.64890216 0.84871741] [0.68052199 0.85109784 0.84871741] [0.31947801 0.85109784 0.15128259] [0.18052199 0.35109784 0.84871741] [0.81947801 0.35109784 0.15128259] [0.25 0.91586468 0.30460786] [0.75 0.91586468 0.69539214] [0.75 0.41586468 0.30460786] [0.25 0.41586468 0.69539214] [0.75 0.08413532 0.69539214] [0.25 0.08413532 0.30460786] [0.25 0.58413532 0.69539214] [0.75 0.58413532 0.30460786] [0.44015262 0. 0.4104445 ] [0.55984738 0. 0.5895555 ] [0.94015262 0.5 0.4104445 ] [0.05984738 0.5 0.5895555 ] [0.05984738 0. 0.4104445 ] [0.94015262 0. 0.5895555 ] [0.55984738 0.5 0.4104445 ] [0.44015262 0.5 0.5895555 ] [0.16706787 0.08293213 0.25 ] [0.83293213 0.08293213 0.75 ] [0.66706787 0.58293213 0.25 ] [0.33293213 0.58293213 0.75 ] [0.83293213 0.91706787 0.75 ] [0.16706787 0.91706787 0.25 ] [0.33293213 0.41706787 0.75 ] [0.66706787 0.41706787 0.25 ] [0.25 0.19015262 0.0895555 ] [0.75 0.19015262 0.9104445 ] [0.75 0.69015262 0.0895555 ] [0.25 0.69015262 0.9104445 ] [0.75 0.80984738 0.9104445 ] [0.25 0.80984738 0.0895555 ] [0.25 0.30984738 0.9104445 ] [0.75 0.30984738 0.0895555 ] [0.33293213 0.91706787 0.25 ] [0.66706787 0.91706787 0.75 ] [0.83293213 0.41706787 0.25 ] [0.16706787 0.41706787 0.75 ] [0.66706787 0.08293213 0.75 ] [0.33293213 0.08293213 0.25 ] [0.16706787 0.58293213 0.75 ] [0.83293213 0.58293213 0.25 ]] cellpar = Cell([[18.542636087890592, -5.6403945948207195e-18, -0.029194092439644766], [-3.554715642622332e-17, 18.542659072267163, 7.155146377419075e-16], [0.01710724023606652, 2.915317763193631e-16, 10.86566864492183]]) forces = [[ 1.82714526e-09 -9.03840432e-26 -3.35081030e-09] [-1.82714526e-09 9.03840432e-26 3.35081030e-09] [ 1.82714526e-09 -9.03839289e-26 -3.35081030e-09] [-1.82714526e-09 9.03839860e-26 3.35081030e-09] [-9.47788150e-11 2.71206898e-29 8.55045201e-14] [ 9.47788150e-11 -2.71206898e-29 -8.55045201e-14] [-9.47788150e-11 2.71206898e-29 8.55045201e-14] [ 9.47788150e-11 -2.71206898e-29 -8.55045201e-14] [ 3.08242518e-09 9.59629201e-26 3.60667196e-09] [-3.08242518e-09 -9.59630344e-26 -3.60667196e-09] [ 3.08242518e-09 9.59630344e-26 3.60667196e-09] [-3.08242518e-09 -9.59630344e-26 -3.60667196e-09] [ 1.42981585e-10 -4.79506622e-27 -1.77318084e-10] [-1.42981585e-10 4.79506622e-27 1.77318084e-10] [ 1.42981585e-10 -4.79506622e-27 -1.77318084e-10] [-1.42981585e-10 4.79506622e-27 1.77318084e-10] [ 2.88026775e-10 -3.31470482e-10 -1.02683029e-11] [-2.88026775e-10 -3.31470482e-10 1.02683029e-11] [ 2.88026775e-10 -3.31470482e-10 -1.02683029e-11] [-2.88026775e-10 -3.31470482e-10 1.02683029e-11] [-2.88026775e-10 3.31470482e-10 1.02683029e-11] [ 2.88026775e-10 3.31470482e-10 -1.02683029e-11] [-2.88026775e-10 3.31470482e-10 1.02683029e-11] [ 2.88026775e-10 3.31470482e-10 -1.02683029e-11] [ 1.30736719e-10 -3.93057312e-10 4.34272507e-11] [-1.30736719e-10 -3.93057312e-10 -4.34272507e-11] [ 1.30736719e-10 -3.93057312e-10 4.34272507e-11] [-1.30736719e-10 -3.93057312e-10 -4.34272507e-11] [-1.30736719e-10 3.93057312e-10 -4.34272507e-11] [ 1.30736719e-10 3.93057312e-10 4.34272507e-11] [-1.30736719e-10 3.93057312e-10 -4.34272507e-11] [ 1.30736719e-10 3.93057312e-10 4.34272507e-11] [ 3.10503629e-10 -3.08548742e-10 -7.33598376e-10] [-3.10503629e-10 -3.08548742e-10 7.33598376e-10] [ 3.10503629e-10 -3.08548742e-10 -7.33598376e-10] [-3.10503629e-10 -3.08548742e-10 7.33598376e-10] [-3.10503629e-10 3.08548742e-10 7.33598376e-10] [ 3.10503629e-10 3.08548742e-10 -7.33598376e-10] [-3.10503629e-10 3.08548742e-10 7.33598376e-10] [ 3.10503629e-10 3.08548742e-10 -7.33598376e-10] [ 1.48452216e-10 -6.20879123e-10 -7.69176493e-11] [-1.48452216e-10 -6.20879123e-10 7.69176493e-11] [ 1.48452216e-10 -6.20879123e-10 -7.69176493e-11] [-1.48452216e-10 -6.20879123e-10 7.69176493e-11] [-1.48452216e-10 6.20879123e-10 7.69176493e-11] [ 1.48452216e-10 6.20879123e-10 -7.69176493e-11] [-1.48452216e-10 6.20879123e-10 7.69176493e-11] [ 1.48452216e-10 6.20879123e-10 -7.69176493e-11] [ 2.00605721e-10 1.54539240e-10 2.81174204e-10] [-2.00605721e-10 1.54539240e-10 -2.81174204e-10] [ 2.00605721e-10 1.54539240e-10 2.81174204e-10] [-2.00605721e-10 1.54539240e-10 -2.81174204e-10] [-2.00605721e-10 -1.54539240e-10 -2.81174204e-10] [ 2.00605721e-10 -1.54539240e-10 2.81174204e-10] [-2.00605721e-10 -1.54539240e-10 -2.81174204e-10] [ 2.00605721e-10 -1.54539240e-10 2.81174204e-10] [-1.00928343e-10 -1.36014183e-09 6.85656532e-11] [ 1.00928343e-10 -1.36014183e-09 -6.85656532e-11] [-1.00928343e-10 -1.36014183e-09 6.85656532e-11] [ 1.00928343e-10 -1.36014183e-09 -6.85656532e-11] [ 1.00928343e-10 1.36014183e-09 -6.85656532e-11] [-1.00928343e-10 1.36014183e-09 6.85656532e-11] [ 1.00928343e-10 1.36014183e-09 -6.85656532e-11] [-1.00928343e-10 1.36014183e-09 6.85656532e-11] [-2.16728942e-09 -5.29758707e-27 -2.18601637e-10] [ 2.16728942e-09 5.29758707e-27 2.18601637e-10] [-2.16728942e-09 -5.29758707e-27 -2.18601637e-10] [ 2.16728942e-09 5.29393017e-27 2.18601637e-10] [-1.08277790e-09 3.96299777e-27 1.36995360e-10] [ 1.08277790e-09 -3.96665466e-27 -1.36995360e-10] [-1.08277790e-09 3.95934087e-27 1.36995360e-10] [ 1.08277790e-09 -3.95934087e-27 -1.36995360e-10] [ 8.45896694e-10 1.32805294e-09 -1.29948206e-10] [-8.45896694e-10 1.32805294e-09 1.29948206e-10] [ 8.45896694e-10 1.32805294e-09 -1.29948206e-10] [-8.45896694e-10 1.32805294e-09 1.29948206e-10] [-8.45896694e-10 -1.32805294e-09 1.29948206e-10] [ 8.45896694e-10 -1.32805294e-09 -1.29948206e-10] [-8.45896694e-10 -1.32805294e-09 1.29948206e-10] [ 8.45896694e-10 -1.32805294e-09 -1.29948206e-10] [-3.11214265e-10 -6.55665411e-10 3.41112000e-10] [ 3.11214265e-10 -6.55665411e-10 -3.41112000e-10] [-3.11214265e-10 -6.55665411e-10 3.41112000e-10] [ 3.11214265e-10 -6.55665411e-10 -3.41112000e-10] [ 3.11214265e-10 6.55665411e-10 -3.41112000e-10] [-3.11214265e-10 6.55665411e-10 3.41112000e-10] [ 3.11214265e-10 6.55665411e-10 -3.41112000e-10] [-3.11214265e-10 6.55665411e-10 3.41112000e-10] [-7.35579351e-10 -4.00554985e-10 -1.13127145e-10] [ 7.35579351e-10 -4.00554985e-10 1.13127145e-10] [-7.35579351e-10 -4.00554985e-10 -1.13127145e-10] [ 7.35579351e-10 -4.00554985e-10 1.13127145e-10] [ 7.35579351e-10 4.00554985e-10 1.13127145e-10] [-7.35579351e-10 4.00554985e-10 -1.13127145e-10] [ 7.35579351e-10 4.00554985e-10 1.13127145e-10] [-7.35579351e-10 4.00554985e-10 -1.13127145e-10]] stress = [ 7.77192729e-13 -1.06244001e-11 -4.94572644e-12 -4.94679673e-26 -7.80279333e-12 8.95879498e-28] energy per atom = -6.1153316801908675 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mC96_12_4i6j_2i3j, while relaxed is A2B_tP48_134_2mn_im. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.