element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI72_211_hi_i Parameter names: ['a', 'y1', 'y2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.7706', '0.63443966', '0.16308402', '0.62664231'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0. 0.63443966 0.63443966] [0.25 0.16308402 0.33691598] [0.25 0.62664231 0.87335769]] spacegroup = 211 cell = [[10.7706, 0, 0], [0, 10.7706, 0], [0, 0, 10.7706]] ========================================= Step Time Energy fmax BFGS: 0 16:19:37 -334.805428 5.189538 BFGS: 1 16:19:38 -339.866728 2.324911 BFGS: 2 16:19:38 -342.195988 2.308699 BFGS: 3 16:19:38 -343.642374 2.312742 BFGS: 4 16:19:38 -344.362231 2.308077 BFGS: 5 16:19:38 -344.790581 2.290045 BFGS: 6 16:19:38 -345.110897 2.265854 BFGS: 7 16:19:38 -345.392756 2.240821 BFGS: 8 16:19:38 -345.661845 2.217073 BFGS: 9 16:19:39 -345.927815 2.195095 BFGS: 10 16:19:39 -346.194340 2.174781 BFGS: 11 16:19:39 -346.462757 2.155872 BFGS: 12 16:19:39 -346.733459 2.138115 BFGS: 13 16:19:39 -347.006441 2.121295 BFGS: 14 16:19:39 -347.281539 2.105245 BFGS: 15 16:19:39 -347.558528 2.089836 BFGS: 16 16:19:39 -347.837170 2.074968 BFGS: 17 16:19:39 -348.117232 2.060565 BFGS: 18 16:19:39 -348.398493 2.046566 BFGS: 19 16:19:39 -348.680747 2.032925 BFGS: 20 16:19:39 -348.963806 2.019604 BFGS: 21 16:19:40 -349.247495 2.006572 BFGS: 22 16:19:40 -349.531655 1.993803 BFGS: 23 16:19:40 -349.816137 1.981278 BFGS: 24 16:19:40 -350.100808 1.968979 BFGS: 25 16:19:40 -350.385543 1.956891 BFGS: 26 16:19:40 -350.670228 1.945001 BFGS: 27 16:19:40 -350.954747 1.932893 BFGS: 28 16:19:41 -351.238913 1.920315 BFGS: 29 16:19:41 -351.522644 1.907912 BFGS: 30 16:19:41 -351.805857 1.895677 BFGS: 31 16:19:41 -352.088475 1.883603 BFGS: 32 16:19:41 -352.370428 1.871684 BFGS: 33 16:19:42 -352.651653 1.859912 BFGS: 34 16:19:42 -352.932149 1.848925 BFGS: 35 16:19:42 -353.211994 1.838150 BFGS: 36 16:19:42 -353.491152 1.827538 BFGS: 37 16:19:42 -353.769571 1.816724 BFGS: 38 16:19:43 -354.047060 1.804687 BFGS: 39 16:19:43 -354.323761 1.792346 BFGS: 40 16:19:43 -354.599514 1.779993 BFGS: 41 16:19:43 -354.874241 1.767712 BFGS: 42 16:19:43 -355.147891 1.755538 BFGS: 43 16:19:44 -355.420425 1.743484 BFGS: 44 16:19:44 -355.691810 1.731555 BFGS: 45 16:19:44 -355.962017 1.719753 BFGS: 46 16:19:44 -356.231023 1.708075 BFGS: 47 16:19:45 -356.498808 1.696521 BFGS: 48 16:19:45 -356.765354 1.685088 BFGS: 49 16:19:45 -357.030647 1.673774 BFGS: 50 16:19:45 -357.294673 1.662577 BFGS: 51 16:19:45 -357.557376 1.650681 BFGS: 52 16:19:45 -357.818754 1.638469 BFGS: 53 16:19:46 -358.078834 1.626299 BFGS: 54 16:19:46 -358.337585 1.614207 BFGS: 55 16:19:46 -358.594983 1.602214 BFGS: 56 16:19:46 -358.851010 1.590329 BFGS: 57 16:19:46 -359.105655 1.578557 BFGS: 58 16:19:47 -359.358910 1.566898 BFGS: 59 16:19:47 -359.610767 1.555352 BFGS: 60 16:19:47 -359.861224 1.543918 BFGS: 61 16:19:47 -360.110276 1.532593 BFGS: 62 16:19:47 -360.357922 1.521377 BFGS: 63 16:19:47 -360.604162 1.510268 BFGS: 64 16:19:48 -360.848996 1.499265 BFGS: 65 16:19:48 -361.092427 1.488366 BFGS: 66 16:19:48 -361.334457 1.477570 BFGS: 67 16:19:48 -361.575090 1.466875 BFGS: 68 16:19:48 -361.814329 1.456281 BFGS: 69 16:19:48 -362.052181 1.445785 BFGS: 70 16:19:49 -362.288651 1.435388 BFGS: 71 16:19:49 -362.523744 1.425087 BFGS: 72 16:19:49 -362.757469 1.414881 BFGS: 73 16:19:49 -362.989831 1.404770 BFGS: 74 16:19:49 -363.220839 1.394753 BFGS: 75 16:19:49 -363.450502 1.384828 BFGS: 76 16:19:50 -363.678826 1.374994 BFGS: 77 16:19:50 -363.905822 1.365251 BFGS: 78 16:19:50 -364.131498 1.355598 BFGS: 79 16:19:50 -364.355864 1.346033 BFGS: 80 16:19:50 -364.578929 1.336556 BFGS: 81 16:19:50 -364.800703 1.327166 BFGS: 82 16:19:51 -365.021119 1.316848 BFGS: 83 16:19:51 -365.239910 1.305783 BFGS: 84 16:19:51 -365.457022 1.294596 BFGS: 85 16:19:51 -365.672422 1.283409 BFGS: 86 16:19:51 -365.886106 1.272266 BFGS: 87 16:19:51 -366.098079 1.261188 BFGS: 88 16:19:51 -366.308355 1.250183 BFGS: 89 16:19:51 -366.516947 1.239254 BFGS: 90 16:19:52 -366.723869 1.228403 BFGS: 91 16:19:52 -366.929136 1.217629 BFGS: 92 16:19:52 -367.132763 1.206933 BFGS: 93 16:19:52 -367.334763 1.196314 BFGS: 94 16:19:52 -367.535151 1.185772 BFGS: 95 16:19:52 -367.733940 1.175306 BFGS: 96 16:19:52 -367.931145 1.164916 BFGS: 97 16:19:52 -368.126779 1.154601 BFGS: 98 16:19:53 -368.320855 1.144362 BFGS: 99 16:19:53 -368.513386 1.134196 BFGS: 100 16:19:53 -368.704385 1.124105 BFGS: 101 16:19:53 -368.893865 1.114086 BFGS: 102 16:19:53 -369.081837 1.104141 BFGS: 103 16:19:53 -369.268316 1.094268 BFGS: 104 16:19:53 -369.453312 1.084467 BFGS: 105 16:19:53 -369.636838 1.074737 BFGS: 106 16:19:53 -369.818905 1.065079 BFGS: 107 16:19:54 -369.999526 1.055491 BFGS: 108 16:19:54 -370.178711 1.045973 BFGS: 109 16:19:54 -370.356473 1.036525 BFGS: 110 16:19:54 -370.532823 1.027146 BFGS: 111 16:19:54 -370.707772 1.017835 BFGS: 112 16:19:54 -370.881331 1.008593 BFGS: 113 16:19:54 -371.053512 0.999419 BFGS: 114 16:19:54 -371.224325 0.990351 BFGS: 115 16:19:55 -371.393802 0.981486 BFGS: 116 16:19:55 -371.561960 0.972719 BFGS: 117 16:19:55 -371.728814 0.964018 BFGS: 118 16:19:55 -371.894375 0.955379 BFGS: 119 16:19:55 -372.058652 0.946804 BFGS: 120 16:19:55 -372.221655 0.938292 BFGS: 121 16:19:55 -372.383394 0.929845 BFGS: 122 16:19:55 -372.543880 0.921461 BFGS: 123 16:19:56 -372.703122 0.913140 BFGS: 124 16:19:56 -372.861131 0.904881 BFGS: 125 16:19:56 -373.017915 0.896686 BFGS: 126 16:19:56 -373.173486 0.888552 BFGS: 127 16:19:56 -373.327802 0.879680 BFGS: 128 16:19:56 -373.480808 0.870875 BFGS: 129 16:19:56 -373.632527 0.862161 BFGS: 130 16:19:56 -373.782976 0.853523 BFGS: 131 16:19:56 -373.932165 0.844954 BFGS: 132 16:19:57 -374.080103 0.836450 BFGS: 133 16:19:57 -374.226799 0.828011 BFGS: 134 16:19:57 -374.372262 0.819634 BFGS: 135 16:19:57 -374.516498 0.811320 BFGS: 136 16:19:57 -374.659518 0.803067 BFGS: 137 16:19:57 -374.801328 0.794876 BFGS: 138 16:19:57 -374.941937 0.786747 BFGS: 139 16:19:58 -375.081353 0.778678 BFGS: 140 16:19:58 -375.219584 0.770669 BFGS: 141 16:19:58 -375.356638 0.762721 BFGS: 142 16:19:58 -375.492522 0.754832 BFGS: 143 16:19:58 -375.627246 0.747002 BFGS: 144 16:19:58 -375.760817 0.739232 BFGS: 145 16:19:59 -375.893242 0.731520 BFGS: 146 16:19:59 -376.024530 0.723866 BFGS: 147 16:19:59 -376.154689 0.716271 BFGS: 148 16:19:59 -376.283727 0.708733 BFGS: 149 16:19:59 -376.411650 0.701253 BFGS: 150 16:19:59 -376.538468 0.693829 BFGS: 151 16:20:00 -376.664188 0.686463 BFGS: 152 16:20:00 -376.788818 0.679152 BFGS: 153 16:20:00 -376.912365 0.671898 BFGS: 154 16:20:00 -377.034837 0.664700 BFGS: 155 16:20:00 -377.156242 0.657557 BFGS: 156 16:20:00 -377.276587 0.650469 BFGS: 157 16:20:01 -377.395881 0.643436 BFGS: 158 16:20:01 -377.514129 0.636458 BFGS: 159 16:20:01 -377.631342 0.629534 BFGS: 160 16:20:01 -377.747524 0.622664 BFGS: 161 16:20:01 -377.862685 0.615848 BFGS: 162 16:20:01 -377.976831 0.609085 BFGS: 163 16:20:02 -378.089970 0.602376 BFGS: 164 16:20:02 -378.202110 0.595719 BFGS: 165 16:20:02 -378.313257 0.589115 BFGS: 166 16:20:02 -378.423418 0.582563 BFGS: 167 16:20:02 -378.532602 0.576063 BFGS: 168 16:20:02 -378.640816 0.569615 BFGS: 169 16:20:02 -378.748066 0.563219 BFGS: 170 16:20:03 -378.854359 0.556873 BFGS: 171 16:20:03 -378.959704 0.550579 BFGS: 172 16:20:03 -379.064106 0.544335 BFGS: 173 16:20:03 -379.167574 0.538142 BFGS: 174 16:20:03 -379.270113 0.531998 BFGS: 175 16:20:03 -379.371731 0.525905 BFGS: 176 16:20:03 -379.472435 0.519861 BFGS: 177 16:20:03 -379.572232 0.513866 BFGS: 178 16:20:04 -379.671129 0.507920 BFGS: 179 16:20:04 -379.769132 0.502023 BFGS: 180 16:20:04 -379.866249 0.496175 BFGS: 181 16:20:04 -379.962485 0.490374 BFGS: 182 16:20:04 -380.057849 0.484622 BFGS: 183 16:20:04 -380.152345 0.478917 BFGS: 184 16:20:04 -380.245982 0.473260 BFGS: 185 16:20:04 -380.338766 0.467650 BFGS: 186 16:20:04 -380.430703 0.462087 BFGS: 187 16:20:05 -380.521800 0.456570 BFGS: 188 16:20:05 -380.612064 0.451100 BFGS: 189 16:20:05 -380.701500 0.445676 BFGS: 190 16:20:05 -380.790116 0.440297 BFGS: 191 16:20:05 -380.877918 0.434964 BFGS: 192 16:20:05 -380.964911 0.429677 BFGS: 193 16:20:05 -381.051103 0.424434 BFGS: 194 16:20:06 -381.136500 0.419236 BFGS: 195 16:20:06 -381.221108 0.414082 BFGS: 196 16:20:06 -381.304933 0.408973 BFGS: 197 16:20:06 -381.387982 0.403908 BFGS: 198 16:20:06 -381.470261 0.398886 BFGS: 199 16:20:06 -381.551775 0.393908 BFGS: 200 16:20:06 -381.632531 0.388973 BFGS: 201 16:20:06 -381.712535 0.384080 BFGS: 202 16:20:06 -381.791793 0.379231 BFGS: 203 16:20:07 -381.870311 0.374423 BFGS: 204 16:20:07 -381.948094 0.369658 BFGS: 205 16:20:07 -382.025150 0.364934 BFGS: 206 16:20:07 -382.101483 0.360252 BFGS: 207 16:20:07 -382.177100 0.355611 BFGS: 208 16:20:07 -382.252006 0.351011 BFGS: 209 16:20:07 -382.326208 0.346452 BFGS: 210 16:20:07 -382.399710 0.341933 BFGS: 211 16:20:08 -382.472514 0.337208 BFGS: 212 16:20:08 -382.544547 0.331858 BFGS: 213 16:20:08 -382.615826 0.326496 BFGS: 214 16:20:08 -382.686342 0.321176 BFGS: 215 16:20:08 -382.756095 0.317303 BFGS: 216 16:20:08 -382.825089 0.315381 BFGS: 217 16:20:08 -382.893327 0.313449 BFGS: 218 16:20:08 -382.960812 0.311506 BFGS: 219 16:20:09 -383.027549 0.309553 BFGS: 220 16:20:09 -383.093543 0.307650 BFGS: 221 16:20:09 -383.158866 0.305933 BFGS: 222 16:20:09 -383.223537 0.304223 BFGS: 223 16:20:09 -383.287565 0.302515 BFGS: 224 16:20:09 -383.350954 0.300810 BFGS: 225 16:20:09 -383.413710 0.299108 BFGS: 226 16:20:09 -383.475838 0.297409 BFGS: 227 16:20:10 -383.537341 0.295715 BFGS: 228 16:20:10 -383.598227 0.294026 BFGS: 229 16:20:10 -383.658499 0.292342 BFGS: 230 16:20:10 -383.718163 0.290663 BFGS: 231 16:20:10 -383.777223 0.288989 BFGS: 232 16:20:10 -383.835685 0.287322 BFGS: 233 16:20:10 -383.893553 0.285660 BFGS: 234 16:20:10 -383.950833 0.284005 BFGS: 235 16:20:11 -384.007530 0.282357 BFGS: 236 16:20:11 -384.063640 0.280611 BFGS: 237 16:20:11 -384.119049 0.278591 BFGS: 238 16:20:11 -384.173744 0.276561 BFGS: 239 16:20:11 -384.227720 0.274525 BFGS: 240 16:20:11 -384.280978 0.272475 BFGS: 241 16:20:11 -384.333522 0.270408 BFGS: 242 16:20:12 -384.385352 0.268326 BFGS: 243 16:20:12 -384.436474 0.266227 BFGS: 244 16:20:12 -384.486889 0.264113 BFGS: 245 16:20:12 -384.536604 0.262177 BFGS: 246 16:20:12 -384.585754 0.261060 BFGS: 247 16:20:12 -384.634402 0.259933 BFGS: 248 16:20:12 -384.682557 0.258793 BFGS: 249 16:20:12 -384.730223 0.257643 BFGS: 250 16:20:13 -384.777403 0.256485 BFGS: 251 16:20:13 -384.824103 0.255321 BFGS: 252 16:20:13 -384.870326 0.254151 BFGS: 253 16:20:13 -384.916116 0.252976 BFGS: 254 16:20:13 -384.961517 0.251854 BFGS: 255 16:20:13 -385.006544 0.250738 BFGS: 256 16:20:13 -385.051221 0.249624 BFGS: 257 16:20:14 -385.095557 0.248529 BFGS: 258 16:20:14 -385.139631 0.248885 BFGS: 259 16:20:14 -385.183593 0.249453 BFGS: 260 16:20:14 -385.227454 0.250012 BFGS: 261 16:20:14 -385.271207 0.249977 BFGS: 262 16:20:14 -385.314542 0.248147 BFGS: 263 16:20:14 -385.357362 0.246359 BFGS: 264 16:20:14 -385.399656 0.244598 BFGS: 265 16:20:15 -385.441423 0.242845 BFGS: 266 16:20:15 -385.482663 0.241092 BFGS: 267 16:20:15 -385.523380 0.239337 BFGS: 268 16:20:15 -385.563574 0.237577 BFGS: 269 16:20:15 -385.603250 0.235812 BFGS: 270 16:20:15 -385.642455 0.234051 BFGS: 271 16:20:15 -385.681196 0.232328 BFGS: 272 16:20:15 -385.719479 0.230616 BFGS: 273 16:20:16 -385.757306 0.228914 BFGS: 274 16:20:16 -385.794680 0.227221 BFGS: 275 16:20:16 -385.831604 0.225536 BFGS: 276 16:20:16 -385.868079 0.223858 BFGS: 277 16:20:16 -385.904110 0.222187 BFGS: 278 16:20:16 -385.939697 0.220522 BFGS: 279 16:20:16 -385.974845 0.218864 BFGS: 280 16:20:16 -386.009555 0.217212 BFGS: 281 16:20:17 -386.043830 0.215565 BFGS: 282 16:20:17 -386.077672 0.213924 BFGS: 283 16:20:17 -386.111084 0.212289 BFGS: 284 16:20:17 -386.144068 0.210658 BFGS: 285 16:20:17 -386.176626 0.209033 BFGS: 286 16:20:17 -386.208761 0.207411 BFGS: 287 16:20:17 -386.240475 0.205794 BFGS: 288 16:20:18 -386.271769 0.204181 BFGS: 289 16:20:18 -386.302647 0.202571 BFGS: 290 16:20:18 -386.333109 0.200965 BFGS: 291 16:20:18 -386.363159 0.199361 BFGS: 292 16:20:18 -386.392797 0.197760 BFGS: 293 16:20:18 -386.422026 0.196162 BFGS: 294 16:20:18 -386.450848 0.194565 BFGS: 295 16:20:18 -386.479264 0.192971 BFGS: 296 16:20:19 -386.507276 0.191377 BFGS: 297 16:20:19 -386.534885 0.189785 BFGS: 298 16:20:19 -386.562095 0.188193 BFGS: 299 16:20:19 -386.588905 0.186601 BFGS: 300 16:20:19 -386.615317 0.185010 BFGS: 301 16:20:19 -386.641333 0.183418 BFGS: 302 16:20:19 -386.666955 0.181825 BFGS: 303 16:20:19 -386.692183 0.180230 BFGS: 304 16:20:19 -386.717019 0.178635 BFGS: 305 16:20:20 -386.741464 0.177036 BFGS: 306 16:20:20 -386.765520 0.175436 BFGS: 307 16:20:20 -386.789187 0.173832 BFGS: 308 16:20:20 -386.812467 0.172225 BFGS: 309 16:20:20 -386.835360 0.170614 BFGS: 310 16:20:20 -386.857868 0.168998 BFGS: 311 16:20:20 -386.879991 0.167378 BFGS: 312 16:20:21 -386.901730 0.165751 BFGS: 313 16:20:21 -386.923086 0.164119 BFGS: 314 16:20:21 -386.944061 0.162480 BFGS: 315 16:20:21 -386.964653 0.160833 BFGS: 316 16:20:21 -386.984865 0.159179 BFGS: 317 16:20:21 -387.004696 0.157516 BFGS: 318 16:20:21 -387.024147 0.155843 BFGS: 319 16:20:21 -387.043219 0.154160 BFGS: 320 16:20:22 -387.062013 0.152467 BFGS: 321 16:20:22 -387.080621 0.150888 BFGS: 322 16:20:22 -387.099044 0.149353 BFGS: 323 16:20:22 -387.117287 0.147867 BFGS: 324 16:20:22 -387.135355 0.146433 BFGS: 325 16:20:22 -387.153249 0.145050 BFGS: 326 16:20:22 -387.170972 0.143716 BFGS: 327 16:20:23 -387.188527 0.142429 BFGS: 328 16:20:23 -387.205915 0.141186 BFGS: 329 16:20:23 -387.223137 0.139986 BFGS: 330 16:20:23 -387.240196 0.138826 BFGS: 331 16:20:23 -387.257091 0.137703 BFGS: 332 16:20:23 -387.273825 0.136616 BFGS: 333 16:20:23 -387.290397 0.135563 BFGS: 334 16:20:23 -387.306808 0.134540 BFGS: 335 16:20:24 -387.323058 0.133546 BFGS: 336 16:20:24 -387.339147 0.132579 BFGS: 337 16:20:24 -387.355074 0.131637 BFGS: 338 16:20:24 -387.370840 0.130718 BFGS: 339 16:20:24 -387.386443 0.129819 BFGS: 340 16:20:24 -387.401882 0.128939 BFGS: 341 16:20:24 -387.417157 0.128076 BFGS: 342 16:20:25 -387.432267 0.127227 BFGS: 343 16:20:25 -387.447209 0.126391 BFGS: 344 16:20:25 -387.461983 0.125566 BFGS: 345 16:20:25 -387.476586 0.124750 BFGS: 346 16:20:25 -387.491016 0.123941 BFGS: 347 16:20:25 -387.505272 0.123138 BFGS: 348 16:20:25 -387.519351 0.122337 BFGS: 349 16:20:25 -387.533251 0.121537 BFGS: 350 16:20:25 -387.546969 0.120737 BFGS: 351 16:20:26 -387.560502 0.119934 BFGS: 352 16:20:26 -387.573848 0.119127 BFGS: 353 16:20:26 -387.587003 0.118313 BFGS: 354 16:20:26 -387.599964 0.117490 BFGS: 355 16:20:26 -387.612728 0.116657 BFGS: 356 16:20:26 -387.625292 0.115811 BFGS: 357 16:20:26 -387.637650 0.114950 BFGS: 358 16:20:27 -387.649801 0.114072 BFGS: 359 16:20:27 -387.661739 0.113175 BFGS: 360 16:20:27 -387.673462 0.112256 BFGS: 361 16:20:27 -387.684963 0.111314 BFGS: 362 16:20:27 -387.696240 0.110345 BFGS: 363 16:20:27 -387.707347 0.110050 BFGS: 364 16:20:27 -387.718445 0.110189 BFGS: 365 16:20:28 -387.729526 0.110342 BFGS: 366 16:20:28 -387.740587 0.110494 BFGS: 367 16:20:28 -387.751624 0.110645 BFGS: 368 16:20:28 -387.762631 0.110791 BFGS: 369 16:20:28 -387.773604 0.110928 BFGS: 370 16:20:28 -387.784538 0.111054 BFGS: 371 16:20:28 -387.795428 0.111166 BFGS: 372 16:20:29 -387.806267 0.111261 BFGS: 373 16:20:29 -387.817051 0.111336 BFGS: 374 16:20:29 -387.827774 0.111389 BFGS: 375 16:20:29 -387.838429 0.111416 BFGS: 376 16:20:29 -387.849010 0.111415 BFGS: 377 16:20:29 -387.859513 0.111383 BFGS: 378 16:20:30 -387.869929 0.111317 BFGS: 379 16:20:30 -387.880252 0.111213 BFGS: 380 16:20:30 -387.890477 0.111070 BFGS: 381 16:20:30 -387.900596 0.110883 BFGS: 382 16:20:30 -387.910603 0.110650 BFGS: 383 16:20:30 -387.920490 0.110368 BFGS: 384 16:20:30 -387.930251 0.110033 BFGS: 385 16:20:30 -387.939879 0.109642 BFGS: 386 16:20:30 -387.949367 0.109191 BFGS: 387 16:20:31 -387.958708 0.108676 BFGS: 388 16:20:31 -387.967894 0.108094 BFGS: 389 16:20:31 -387.976920 0.107441 BFGS: 390 16:20:31 -387.985779 0.106711 BFGS: 391 16:20:31 -387.994463 0.105901 BFGS: 392 16:20:31 -388.002966 0.105006 BFGS: 393 16:20:32 -388.011283 0.104019 BFGS: 394 16:20:32 -388.019408 0.102936 BFGS: 395 16:20:32 -388.027335 0.101750 BFGS: 396 16:20:32 -388.035059 0.100453 BFGS: 397 16:20:32 -388.042578 0.099038 BFGS: 398 16:20:32 -388.049889 0.097495 BFGS: 399 16:20:32 -388.056925 0.094677 BFGS: 400 16:20:33 -388.063215 0.089500 BFGS: 401 16:20:33 -388.069116 0.083814 BFGS: 402 16:20:33 -388.075339 0.081030 BFGS: 403 16:20:33 -388.081650 0.079207 BFGS: 404 16:20:33 -388.088213 0.081958 BFGS: 405 16:20:33 -388.095294 0.084500 BFGS: 406 16:20:33 -388.103340 0.086662 BFGS: 407 16:20:34 -388.113212 0.088230 BFGS: 408 16:20:34 -388.127016 0.088536 BFGS: 409 16:20:34 -388.151668 0.084459 BFGS: 410 16:20:34 -388.172268 0.074469 BFGS: 411 16:20:34 -388.183768 0.066780 BFGS: 412 16:20:34 -388.193184 0.059434 BFGS: 413 16:20:34 -388.201267 0.052092 BFGS: 414 16:20:34 -388.208203 0.044732 BFGS: 415 16:20:35 -388.214048 0.037311 BFGS: 416 16:20:35 -388.218820 0.029839 BFGS: 417 16:20:35 -388.222521 0.022306 BFGS: 418 16:20:35 -388.225148 0.014717 BFGS: 419 16:20:35 -388.226695 0.007068 BFGS: 420 16:20:35 -388.227156 0.000244 BFGS: 421 16:20:35 -388.227156 0.000080 BFGS: 422 16:20:35 -388.227156 0.000028 BFGS: 423 16:20:35 -388.227156 0.000033 BFGS: 424 16:20:36 -388.227156 0.000017 BFGS: 425 16:20:36 -388.227156 0.000003 BFGS: 426 16:20:36 -388.227156 0.000001 BFGS: 427 16:20:36 -388.227156 0.000000 BFGS: 428 16:20:36 -388.227156 0.000000 Minimization converged after 428 steps. Maximum force component: 5.800062295726194e-10 eV/Angstrom Maximum stress component: 9.467946334852902e-12 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', '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 = [[0.00000000e+00 7.10702289e-01 7.10702289e-01] [9.51126004e-33 2.89297711e-01 7.10702289e-01] [0.00000000e+00 7.10702289e-01 2.89297711e-01] [7.46136683e-33 2.89297711e-01 2.89297711e-01] [7.10702289e-01 1.86401943e-32 7.10702289e-01] [7.10702289e-01 4.75815486e-33 2.89297711e-01] [2.89297711e-01 8.24632258e-17 7.10702289e-01] [2.89297711e-01 2.10928515e-32 2.89297711e-01] [7.10702289e-01 7.10702289e-01 0.00000000e+00] [2.89297711e-01 7.10702289e-01 6.30683266e-33] [7.10702289e-01 2.89297711e-01 1.21301415e-32] [2.89297711e-01 2.89297711e-01 8.24632258e-17] [5.00000000e-01 2.10702289e-01 2.10702289e-01] [5.00000000e-01 7.89297711e-01 2.10702289e-01] [5.00000000e-01 2.10702289e-01 7.89297711e-01] [5.00000000e-01 7.89297711e-01 7.89297711e-01] [2.10702289e-01 5.00000000e-01 2.10702289e-01] [2.10702289e-01 5.00000000e-01 7.89297711e-01] [7.89297711e-01 5.00000000e-01 2.10702289e-01] [7.89297711e-01 5.00000000e-01 7.89297711e-01] [2.10702289e-01 2.10702289e-01 5.00000000e-01] [7.89297711e-01 2.10702289e-01 5.00000000e-01] [2.10702289e-01 7.89297711e-01 5.00000000e-01] [7.89297711e-01 7.89297711e-01 5.00000000e-01] [2.50000000e-01 1.78056313e-01 3.21943687e-01] [7.50000000e-01 8.21943687e-01 3.21943687e-01] [7.50000000e-01 1.78056313e-01 6.78056313e-01] [2.50000000e-01 8.21943687e-01 6.78056313e-01] [3.21943687e-01 2.50000000e-01 1.78056313e-01] [3.21943687e-01 7.50000000e-01 8.21943687e-01] [6.78056313e-01 7.50000000e-01 1.78056313e-01] [6.78056313e-01 2.50000000e-01 8.21943687e-01] [1.78056313e-01 3.21943687e-01 2.50000000e-01] [8.21943687e-01 3.21943687e-01 7.50000000e-01] [1.78056313e-01 6.78056313e-01 7.50000000e-01] [8.21943687e-01 6.78056313e-01 2.50000000e-01] [1.78056313e-01 2.50000000e-01 6.78056313e-01] [8.21943687e-01 7.50000000e-01 6.78056313e-01] [1.78056313e-01 7.50000000e-01 3.21943687e-01] [8.21943687e-01 2.50000000e-01 3.21943687e-01] [2.50000000e-01 3.21943687e-01 8.21943687e-01] [7.50000000e-01 3.21943687e-01 1.78056313e-01] [7.50000000e-01 6.78056313e-01 8.21943687e-01] [2.50000000e-01 6.78056313e-01 1.78056313e-01] [3.21943687e-01 1.78056313e-01 7.50000000e-01] [3.21943687e-01 8.21943687e-01 2.50000000e-01] [6.78056313e-01 1.78056313e-01 2.50000000e-01] [6.78056313e-01 8.21943687e-01 7.50000000e-01] [2.50000000e-01 6.63468021e-01 8.36531979e-01] [7.50000000e-01 3.36531979e-01 8.36531979e-01] [7.50000000e-01 6.63468021e-01 1.63468021e-01] [2.50000000e-01 3.36531979e-01 1.63468021e-01] [8.36531979e-01 2.50000000e-01 6.63468021e-01] [8.36531979e-01 7.50000000e-01 3.36531979e-01] [1.63468021e-01 7.50000000e-01 6.63468021e-01] [1.63468021e-01 2.50000000e-01 3.36531979e-01] [6.63468021e-01 8.36531979e-01 2.50000000e-01] [3.36531979e-01 8.36531979e-01 7.50000000e-01] [6.63468021e-01 1.63468021e-01 7.50000000e-01] [3.36531979e-01 1.63468021e-01 2.50000000e-01] [6.63468021e-01 2.50000000e-01 1.63468021e-01] [3.36531979e-01 7.50000000e-01 1.63468021e-01] [6.63468021e-01 7.50000000e-01 8.36531979e-01] [3.36531979e-01 2.50000000e-01 8.36531979e-01] [2.50000000e-01 8.36531979e-01 3.36531979e-01] [7.50000000e-01 8.36531979e-01 6.63468021e-01] [7.50000000e-01 1.63468021e-01 3.36531979e-01] [2.50000000e-01 1.63468021e-01 6.63468021e-01] [8.36531979e-01 6.63468021e-01 7.50000000e-01] [8.36531979e-01 3.36531979e-01 2.50000000e-01] [1.63468021e-01 6.63468021e-01 2.50000000e-01] [1.63468021e-01 3.36531979e-01 7.50000000e-01]] cellpar = Cell([[13.741738865300158, 3.2580421284303114e-33, -4.599442309908766e-34], [1.3718569625023e-32, 13.741738865300158, 2.552592037370239e-18], [4.13139747133454e-34, 2.5525920373702584e-18, 13.741738865300158]]) forces = [[ 3.61344019e-30 -4.76585407e-11 -4.76585407e-11] [-9.03360047e-31 4.76585407e-11 -4.76585407e-11] [-1.35504007e-30 -4.76585407e-11 4.76585407e-11] [-2.71008014e-30 4.76585407e-11 4.76585407e-11] [-4.76585407e-11 -9.30447608e-30 -4.76585407e-11] [-4.76585407e-11 8.85279605e-30 4.76585407e-11] [ 4.76585407e-11 -7.61067599e-30 -4.76585407e-11] [ 4.76585407e-11 4.78767584e-30 4.76585407e-11] [-4.76585407e-11 -4.76585407e-11 -1.16757962e-29] [ 4.76585407e-11 -4.76585407e-11 -9.30447608e-30] [-4.76585407e-11 4.76585407e-11 6.14271591e-30] [ 4.76585407e-11 4.76585407e-11 5.23935587e-30] [ 2.71008014e-30 -4.76585407e-11 -4.76585407e-11] [ 4.61453516e-44 4.76585407e-11 -4.76585407e-11] [ 9.03360047e-31 -4.76585407e-11 4.76585407e-11] [ 4.90110206e-44 4.76585407e-11 4.76585407e-11] [-4.76585407e-11 -9.75615610e-30 -4.76585407e-11] [-4.76585407e-11 8.40111603e-30 4.76585407e-11] [ 4.76585407e-11 -5.23935587e-30 -4.76585407e-11] [ 4.76585407e-11 5.23935587e-30 4.76585407e-11] [-4.76585407e-11 -4.76585407e-11 -1.06595161e-29] [ 4.76585407e-11 -4.76585407e-11 -9.75615610e-30] [-4.76585407e-11 4.76585407e-11 7.94943601e-30] [ 4.76585407e-11 4.76585407e-11 5.23935587e-30] [ 5.05881626e-29 -3.78348592e-10 3.78348592e-10] [-3.25209617e-29 3.78348592e-10 3.78348592e-10] [-8.83034446e-29 -3.78348592e-10 -3.78348592e-10] [ 3.61344019e-29 3.78348592e-10 -3.78348592e-10] [ 3.78348592e-10 4.17366315e-29 -3.78348592e-10] [ 3.78348592e-10 4.85993731e-29 3.78348592e-10] [-3.78348592e-10 -3.05321722e-29 -3.78348592e-10] [-3.78348592e-10 1.07091936e-28 3.78348592e-10] [-3.78348592e-10 3.78348592e-10 -4.53500717e-29] [ 3.78348592e-10 3.78348592e-10 8.78955352e-29] [-3.78348592e-10 -3.78348592e-10 -6.30531339e-29] [ 3.78348592e-10 -3.78348592e-10 -5.58262535e-29] [-3.78348592e-10 -6.93766542e-29 -3.78348592e-10] [ 3.78348592e-10 -2.94313306e-28 -3.78348592e-10] [-3.78348592e-10 3.41456124e-29 3.78348592e-10] [ 3.78348592e-10 1.85910100e-28 3.78348592e-10] [ 2.16806411e-29 3.78348592e-10 3.78348592e-10] [ 2.80041614e-29 3.78348592e-10 -3.78348592e-10] [-3.61344019e-30 -3.78348592e-10 3.78348592e-10] [ 2.89075215e-29 -3.78348592e-10 -3.78348592e-10] [ 3.78348592e-10 -3.78348592e-10 -9.55740956e-29] [ 3.78348592e-10 3.78348592e-10 3.41456124e-29] [-3.78348592e-10 -3.78348592e-10 -1.71456339e-28] [-3.78348592e-10 3.78348592e-10 1.20868177e-28] [-1.80672009e-29 5.80006230e-10 -5.80006230e-10] [ 7.99473641e-29 -5.80006230e-10 -5.80006230e-10] [ 1.62604808e-28 5.80006230e-10 5.80006230e-10] [-5.78150430e-29 -5.80006230e-10 5.80006230e-10] [-5.80006230e-10 7.49355986e-29 5.80006230e-10] [-5.80006230e-10 -2.10162958e-29 -5.80006230e-10] [ 5.80006230e-10 3.54700565e-29 5.80006230e-10] [ 5.80006230e-10 -7.88313388e-29 -5.80006230e-10] [ 5.80006230e-10 -5.80006230e-10 -1.94461425e-28] [-5.80006230e-10 -5.80006230e-10 -6.43775780e-29] [ 5.80006230e-10 5.80006230e-10 8.53806991e-29] [-5.80006230e-10 5.80006230e-10 1.11352300e-28] [ 5.80006230e-10 2.64923508e-28 5.80006230e-10] [-5.80006230e-10 8.60582191e-29 5.80006230e-10] [ 5.80006230e-10 -2.70343669e-28 -5.80006230e-10] [-5.80006230e-10 -7.61212586e-29 -5.80006230e-10] [-7.22688037e-30 -5.80006230e-10 -5.80006230e-10] [ 9.03360047e-30 -5.80006230e-10 5.80006230e-10] [ 1.02983045e-28 5.80006230e-10 -5.80006230e-10] [-2.89075215e-29 5.80006230e-10 5.80006230e-10] [-5.80006230e-10 5.80006230e-10 2.08915185e-28] [-5.80006230e-10 -5.80006230e-10 -1.54713583e-28] [ 5.80006230e-10 5.80006230e-10 8.60582191e-29] [ 5.80006230e-10 -5.80006230e-10 -1.22192621e-28]] stress = [-9.46794633e-12 -9.46794633e-12 -9.46794633e-12 -4.13062412e-31 2.17578422e-35 2.12546412e-53] energy per atom = -5.392043830257878 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0