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 14:59:46 -334.805428 5.1895 BFGS: 1 14:59:47 -339.866728 2.3249 BFGS: 2 14:59:47 -342.195988 2.3087 BFGS: 3 14:59:48 -343.642374 2.3127 BFGS: 4 14:59:48 -344.362231 2.3081 BFGS: 5 14:59:48 -344.790581 2.2900 BFGS: 6 14:59:48 -345.110897 2.2659 BFGS: 7 14:59:48 -345.392756 2.2408 BFGS: 8 14:59:48 -345.661845 2.2171 BFGS: 9 14:59:48 -345.927815 2.1951 BFGS: 10 14:59:48 -346.194340 2.1748 BFGS: 11 14:59:48 -346.462757 2.1559 BFGS: 12 14:59:48 -346.733459 2.1381 BFGS: 13 14:59:48 -347.006441 2.1213 BFGS: 14 14:59:48 -347.281539 2.1052 BFGS: 15 14:59:48 -347.558528 2.0898 BFGS: 16 14:59:48 -347.837170 2.0750 BFGS: 17 14:59:48 -348.117232 2.0606 BFGS: 18 14:59:48 -348.398493 2.0466 BFGS: 19 14:59:48 -348.680747 2.0329 BFGS: 20 14:59:48 -348.963806 2.0196 BFGS: 21 14:59:48 -349.247495 2.0066 BFGS: 22 14:59:48 -349.531655 1.9938 BFGS: 23 14:59:48 -349.816137 1.9813 BFGS: 24 14:59:48 -350.100808 1.9690 BFGS: 25 14:59:48 -350.385543 1.9569 BFGS: 26 14:59:48 -350.670228 1.9450 BFGS: 27 14:59:48 -350.954747 1.9329 BFGS: 28 14:59:48 -351.238913 1.9203 BFGS: 29 14:59:49 -351.522644 1.9079 BFGS: 30 14:59:49 -351.805857 1.8957 BFGS: 31 14:59:49 -352.088475 1.8836 BFGS: 32 14:59:49 -352.370428 1.8717 BFGS: 33 14:59:49 -352.651653 1.8599 BFGS: 34 14:59:49 -352.932149 1.8489 BFGS: 35 14:59:50 -353.211994 1.8382 BFGS: 36 14:59:50 -353.491152 1.8275 BFGS: 37 14:59:50 -353.769571 1.8167 BFGS: 38 14:59:50 -354.047060 1.8047 BFGS: 39 14:59:50 -354.323761 1.7923 BFGS: 40 14:59:50 -354.599514 1.7800 BFGS: 41 14:59:51 -354.874241 1.7677 BFGS: 42 14:59:51 -355.147891 1.7555 BFGS: 43 14:59:51 -355.420425 1.7435 BFGS: 44 14:59:51 -355.691810 1.7316 BFGS: 45 14:59:51 -355.962017 1.7198 BFGS: 46 14:59:52 -356.231023 1.7081 BFGS: 47 14:59:52 -356.498808 1.6965 BFGS: 48 14:59:52 -356.765354 1.6851 BFGS: 49 14:59:52 -357.030647 1.6738 BFGS: 50 14:59:52 -357.294673 1.6626 BFGS: 51 14:59:52 -357.557376 1.6507 BFGS: 52 14:59:52 -357.818754 1.6385 BFGS: 53 14:59:52 -358.078834 1.6263 BFGS: 54 14:59:52 -358.337585 1.6142 BFGS: 55 14:59:53 -358.594983 1.6022 BFGS: 56 14:59:53 -358.851010 1.5903 BFGS: 57 14:59:53 -359.105655 1.5786 BFGS: 58 14:59:53 -359.358910 1.5669 BFGS: 59 14:59:53 -359.610767 1.5554 BFGS: 60 14:59:53 -359.861224 1.5439 BFGS: 61 14:59:53 -360.110276 1.5326 BFGS: 62 14:59:53 -360.357922 1.5214 BFGS: 63 14:59:53 -360.604162 1.5103 BFGS: 64 14:59:54 -360.848996 1.4993 BFGS: 65 14:59:54 -361.092427 1.4884 BFGS: 66 14:59:54 -361.334457 1.4776 BFGS: 67 14:59:54 -361.575090 1.4669 BFGS: 68 14:59:54 -361.814329 1.4563 BFGS: 69 14:59:54 -362.052181 1.4458 BFGS: 70 14:59:54 -362.288651 1.4354 BFGS: 71 14:59:54 -362.523744 1.4251 BFGS: 72 14:59:54 -362.757469 1.4149 BFGS: 73 14:59:54 -362.989831 1.4048 BFGS: 74 14:59:55 -363.220839 1.3948 BFGS: 75 14:59:55 -363.450502 1.3848 BFGS: 76 14:59:55 -363.678826 1.3750 BFGS: 77 14:59:55 -363.905822 1.3653 BFGS: 78 14:59:55 -364.131498 1.3556 BFGS: 79 14:59:55 -364.355864 1.3460 BFGS: 80 14:59:56 -364.578929 1.3366 BFGS: 81 14:59:56 -364.800703 1.3272 BFGS: 82 14:59:56 -365.021119 1.3168 BFGS: 83 14:59:56 -365.239910 1.3058 BFGS: 84 14:59:57 -365.457022 1.2946 BFGS: 85 14:59:57 -365.672422 1.2834 BFGS: 86 14:59:57 -365.886106 1.2723 BFGS: 87 14:59:57 -366.098079 1.2612 BFGS: 88 14:59:57 -366.308355 1.2502 BFGS: 89 14:59:57 -366.516947 1.2393 BFGS: 90 14:59:57 -366.723869 1.2284 BFGS: 91 14:59:58 -366.929136 1.2176 BFGS: 92 14:59:58 -367.132763 1.2069 BFGS: 93 14:59:58 -367.334763 1.1963 BFGS: 94 14:59:58 -367.535151 1.1858 BFGS: 95 14:59:58 -367.733940 1.1753 BFGS: 96 14:59:58 -367.931145 1.1649 BFGS: 97 14:59:58 -368.126779 1.1546 BFGS: 98 14:59:58 -368.320855 1.1444 BFGS: 99 14:59:58 -368.513386 1.1342 BFGS: 100 14:59:58 -368.704385 1.1241 BFGS: 101 14:59:58 -368.893865 1.1141 BFGS: 102 14:59:59 -369.081837 1.1041 BFGS: 103 14:59:59 -369.268316 1.0943 BFGS: 104 14:59:59 -369.453312 1.0845 BFGS: 105 14:59:59 -369.636838 1.0747 BFGS: 106 14:59:59 -369.818905 1.0651 BFGS: 107 14:59:59 -369.999526 1.0555 BFGS: 108 14:59:59 -370.178711 1.0460 BFGS: 109 14:59:59 -370.356473 1.0365 BFGS: 110 14:59:59 -370.532823 1.0271 BFGS: 111 14:59:59 -370.707772 1.0178 BFGS: 112 15:00:00 -370.881331 1.0086 BFGS: 113 15:00:00 -371.053512 0.9994 BFGS: 114 15:00:00 -371.224325 0.9904 BFGS: 115 15:00:00 -371.393802 0.9815 BFGS: 116 15:00:00 -371.561960 0.9727 BFGS: 117 15:00:00 -371.728814 0.9640 BFGS: 118 15:00:00 -371.894375 0.9554 BFGS: 119 15:00:00 -372.058652 0.9468 BFGS: 120 15:00:00 -372.221655 0.9383 BFGS: 121 15:00:00 -372.383394 0.9298 BFGS: 122 15:00:00 -372.543880 0.9215 BFGS: 123 15:00:00 -372.703122 0.9131 BFGS: 124 15:00:00 -372.861131 0.9049 BFGS: 125 15:00:00 -373.017915 0.8967 BFGS: 126 15:00:01 -373.173486 0.8886 BFGS: 127 15:00:01 -373.327802 0.8797 BFGS: 128 15:00:01 -373.480808 0.8709 BFGS: 129 15:00:01 -373.632527 0.8622 BFGS: 130 15:00:01 -373.782976 0.8535 BFGS: 131 15:00:01 -373.932165 0.8450 BFGS: 132 15:00:01 -374.080103 0.8365 BFGS: 133 15:00:01 -374.226799 0.8280 BFGS: 134 15:00:01 -374.372262 0.8196 BFGS: 135 15:00:01 -374.516498 0.8113 BFGS: 136 15:00:01 -374.659518 0.8031 BFGS: 137 15:00:01 -374.801328 0.7949 BFGS: 138 15:00:01 -374.941937 0.7867 BFGS: 139 15:00:02 -375.081353 0.7787 BFGS: 140 15:00:02 -375.219584 0.7707 BFGS: 141 15:00:02 -375.356638 0.7627 BFGS: 142 15:00:02 -375.492522 0.7548 BFGS: 143 15:00:03 -375.627246 0.7470 BFGS: 144 15:00:03 -375.760817 0.7392 BFGS: 145 15:00:03 -375.893242 0.7315 BFGS: 146 15:00:03 -376.024530 0.7239 BFGS: 147 15:00:03 -376.154689 0.7163 BFGS: 148 15:00:03 -376.283727 0.7087 BFGS: 149 15:00:03 -376.411650 0.7013 BFGS: 150 15:00:03 -376.538468 0.6938 BFGS: 151 15:00:03 -376.664188 0.6865 BFGS: 152 15:00:03 -376.788818 0.6792 BFGS: 153 15:00:03 -376.912365 0.6719 BFGS: 154 15:00:03 -377.034837 0.6647 BFGS: 155 15:00:03 -377.156242 0.6576 BFGS: 156 15:00:03 -377.276587 0.6505 BFGS: 157 15:00:03 -377.395881 0.6434 BFGS: 158 15:00:03 -377.514129 0.6365 BFGS: 159 15:00:03 -377.631342 0.6295 BFGS: 160 15:00:03 -377.747524 0.6227 BFGS: 161 15:00:03 -377.862685 0.6158 BFGS: 162 15:00:03 -377.976831 0.6091 BFGS: 163 15:00:03 -378.089970 0.6024 BFGS: 164 15:00:03 -378.202110 0.5957 BFGS: 165 15:00:03 -378.313257 0.5891 BFGS: 166 15:00:03 -378.423418 0.5826 BFGS: 167 15:00:04 -378.532602 0.5761 BFGS: 168 15:00:04 -378.640816 0.5696 BFGS: 169 15:00:04 -378.748066 0.5632 BFGS: 170 15:00:04 -378.854359 0.5569 BFGS: 171 15:00:04 -378.959704 0.5506 BFGS: 172 15:00:04 -379.064106 0.5443 BFGS: 173 15:00:04 -379.167574 0.5381 BFGS: 174 15:00:04 -379.270113 0.5320 BFGS: 175 15:00:04 -379.371731 0.5259 BFGS: 176 15:00:04 -379.472435 0.5199 BFGS: 177 15:00:04 -379.572232 0.5139 BFGS: 178 15:00:04 -379.671129 0.5079 BFGS: 179 15:00:04 -379.769132 0.5020 BFGS: 180 15:00:04 -379.866249 0.4962 BFGS: 181 15:00:04 -379.962485 0.4904 BFGS: 182 15:00:04 -380.057849 0.4846 BFGS: 183 15:00:04 -380.152345 0.4789 BFGS: 184 15:00:04 -380.245982 0.4733 BFGS: 185 15:00:04 -380.338766 0.4677 BFGS: 186 15:00:04 -380.430703 0.4621 BFGS: 187 15:00:04 -380.521800 0.4566 BFGS: 188 15:00:04 -380.612064 0.4511 BFGS: 189 15:00:04 -380.701500 0.4457 BFGS: 190 15:00:04 -380.790116 0.4403 BFGS: 191 15:00:04 -380.877918 0.4350 BFGS: 192 15:00:04 -380.964911 0.4297 BFGS: 193 15:00:04 -381.051103 0.4244 BFGS: 194 15:00:04 -381.136500 0.4192 BFGS: 195 15:00:05 -381.221108 0.4141 BFGS: 196 15:00:05 -381.304933 0.4090 BFGS: 197 15:00:05 -381.387982 0.4039 BFGS: 198 15:00:05 -381.470261 0.3989 BFGS: 199 15:00:05 -381.551775 0.3939 BFGS: 200 15:00:05 -381.632531 0.3890 BFGS: 201 15:00:05 -381.712535 0.3841 BFGS: 202 15:00:05 -381.791793 0.3792 BFGS: 203 15:00:05 -381.870311 0.3744 BFGS: 204 15:00:05 -381.948094 0.3697 BFGS: 205 15:00:05 -382.025150 0.3649 BFGS: 206 15:00:05 -382.101483 0.3603 BFGS: 207 15:00:05 -382.177100 0.3556 BFGS: 208 15:00:05 -382.252006 0.3510 BFGS: 209 15:00:05 -382.326208 0.3465 BFGS: 210 15:00:05 -382.399710 0.3419 BFGS: 211 15:00:05 -382.472514 0.3372 BFGS: 212 15:00:05 -382.544547 0.3319 BFGS: 213 15:00:05 -382.615826 0.3265 BFGS: 214 15:00:05 -382.686342 0.3212 BFGS: 215 15:00:05 -382.756095 0.3173 BFGS: 216 15:00:05 -382.825089 0.3154 BFGS: 217 15:00:05 -382.893327 0.3134 BFGS: 218 15:00:05 -382.960812 0.3115 BFGS: 219 15:00:05 -383.027549 0.3096 BFGS: 220 15:00:05 -383.093543 0.3077 BFGS: 221 15:00:05 -383.158866 0.3059 BFGS: 222 15:00:05 -383.223537 0.3042 BFGS: 223 15:00:05 -383.287565 0.3025 BFGS: 224 15:00:05 -383.350954 0.3008 BFGS: 225 15:00:05 -383.413710 0.2991 BFGS: 226 15:00:06 -383.475838 0.2974 BFGS: 227 15:00:06 -383.537341 0.2957 BFGS: 228 15:00:06 -383.598227 0.2940 BFGS: 229 15:00:06 -383.658499 0.2923 BFGS: 230 15:00:06 -383.718163 0.2907 BFGS: 231 15:00:06 -383.777223 0.2890 BFGS: 232 15:00:06 -383.835685 0.2873 BFGS: 233 15:00:06 -383.893553 0.2857 BFGS: 234 15:00:06 -383.950833 0.2840 BFGS: 235 15:00:06 -384.007530 0.2824 BFGS: 236 15:00:06 -384.063640 0.2806 BFGS: 237 15:00:06 -384.119049 0.2786 BFGS: 238 15:00:06 -384.173744 0.2766 BFGS: 239 15:00:06 -384.227720 0.2745 BFGS: 240 15:00:06 -384.280978 0.2725 BFGS: 241 15:00:06 -384.333522 0.2704 BFGS: 242 15:00:06 -384.385352 0.2683 BFGS: 243 15:00:06 -384.436474 0.2662 BFGS: 244 15:00:06 -384.486889 0.2641 BFGS: 245 15:00:06 -384.536604 0.2622 BFGS: 246 15:00:06 -384.585754 0.2611 BFGS: 247 15:00:06 -384.634402 0.2599 BFGS: 248 15:00:06 -384.682557 0.2588 BFGS: 249 15:00:06 -384.730223 0.2576 BFGS: 250 15:00:06 -384.777403 0.2565 BFGS: 251 15:00:06 -384.824103 0.2553 BFGS: 252 15:00:06 -384.870326 0.2542 BFGS: 253 15:00:06 -384.916116 0.2530 BFGS: 254 15:00:06 -384.961517 0.2519 BFGS: 255 15:00:06 -385.006544 0.2507 BFGS: 256 15:00:06 -385.051221 0.2496 BFGS: 257 15:00:06 -385.095557 0.2485 BFGS: 258 15:00:06 -385.139631 0.2489 BFGS: 259 15:00:06 -385.183593 0.2495 BFGS: 260 15:00:06 -385.227454 0.2500 BFGS: 261 15:00:06 -385.271207 0.2500 BFGS: 262 15:00:06 -385.314542 0.2481 BFGS: 263 15:00:07 -385.357362 0.2464 BFGS: 264 15:00:07 -385.399656 0.2446 BFGS: 265 15:00:07 -385.441423 0.2428 BFGS: 266 15:00:07 -385.482663 0.2411 BFGS: 267 15:00:07 -385.523380 0.2393 BFGS: 268 15:00:07 -385.563574 0.2376 BFGS: 269 15:00:07 -385.603250 0.2358 BFGS: 270 15:00:07 -385.642455 0.2341 BFGS: 271 15:00:07 -385.681196 0.2323 BFGS: 272 15:00:07 -385.719479 0.2306 BFGS: 273 15:00:07 -385.757306 0.2289 BFGS: 274 15:00:07 -385.794680 0.2272 BFGS: 275 15:00:07 -385.831604 0.2255 BFGS: 276 15:00:07 -385.868079 0.2239 BFGS: 277 15:00:07 -385.904110 0.2222 BFGS: 278 15:00:07 -385.939697 0.2205 BFGS: 279 15:00:07 -385.974845 0.2189 BFGS: 280 15:00:07 -386.009555 0.2172 BFGS: 281 15:00:07 -386.043830 0.2156 BFGS: 282 15:00:07 -386.077672 0.2139 BFGS: 283 15:00:07 -386.111084 0.2123 BFGS: 284 15:00:07 -386.144068 0.2107 BFGS: 285 15:00:07 -386.176626 0.2090 BFGS: 286 15:00:07 -386.208761 0.2074 BFGS: 287 15:00:07 -386.240475 0.2058 BFGS: 288 15:00:07 -386.271769 0.2042 BFGS: 289 15:00:07 -386.302647 0.2026 BFGS: 290 15:00:07 -386.333109 0.2010 BFGS: 291 15:00:07 -386.363159 0.1994 BFGS: 292 15:00:07 -386.392797 0.1978 BFGS: 293 15:00:07 -386.422026 0.1962 BFGS: 294 15:00:07 -386.450848 0.1946 BFGS: 295 15:00:07 -386.479264 0.1930 BFGS: 296 15:00:07 -386.507276 0.1914 BFGS: 297 15:00:07 -386.534885 0.1898 BFGS: 298 15:00:07 -386.562095 0.1882 BFGS: 299 15:00:07 -386.588905 0.1866 BFGS: 300 15:00:07 -386.615317 0.1850 BFGS: 301 15:00:07 -386.641333 0.1834 BFGS: 302 15:00:07 -386.666955 0.1818 BFGS: 303 15:00:07 -386.692183 0.1802 BFGS: 304 15:00:07 -386.717019 0.1786 BFGS: 305 15:00:07 -386.741464 0.1770 BFGS: 306 15:00:07 -386.765520 0.1754 BFGS: 307 15:00:07 -386.789187 0.1738 BFGS: 308 15:00:07 -386.812467 0.1722 BFGS: 309 15:00:08 -386.835360 0.1706 BFGS: 310 15:00:08 -386.857868 0.1690 BFGS: 311 15:00:08 -386.879991 0.1674 BFGS: 312 15:00:08 -386.901730 0.1658 BFGS: 313 15:00:08 -386.923086 0.1641 BFGS: 314 15:00:08 -386.944061 0.1625 BFGS: 315 15:00:08 -386.964653 0.1608 BFGS: 316 15:00:08 -386.984865 0.1592 BFGS: 317 15:00:08 -387.004696 0.1575 BFGS: 318 15:00:08 -387.024147 0.1558 BFGS: 319 15:00:08 -387.043219 0.1542 BFGS: 320 15:00:08 -387.062013 0.1525 BFGS: 321 15:00:08 -387.080621 0.1509 BFGS: 322 15:00:08 -387.099044 0.1494 BFGS: 323 15:00:08 -387.117287 0.1479 BFGS: 324 15:00:08 -387.135355 0.1464 BFGS: 325 15:00:08 -387.153249 0.1450 BFGS: 326 15:00:08 -387.170972 0.1437 BFGS: 327 15:00:08 -387.188527 0.1424 BFGS: 328 15:00:08 -387.205915 0.1412 BFGS: 329 15:00:08 -387.223137 0.1400 BFGS: 330 15:00:08 -387.240196 0.1388 BFGS: 331 15:00:08 -387.257091 0.1377 BFGS: 332 15:00:08 -387.273825 0.1366 BFGS: 333 15:00:08 -387.290397 0.1356 BFGS: 334 15:00:08 -387.306808 0.1345 BFGS: 335 15:00:08 -387.323058 0.1335 BFGS: 336 15:00:08 -387.339147 0.1326 BFGS: 337 15:00:08 -387.355074 0.1316 BFGS: 338 15:00:08 -387.370840 0.1307 BFGS: 339 15:00:08 -387.386443 0.1298 BFGS: 340 15:00:08 -387.401882 0.1289 BFGS: 341 15:00:08 -387.417157 0.1281 BFGS: 342 15:00:08 -387.432267 0.1272 BFGS: 343 15:00:08 -387.447209 0.1264 BFGS: 344 15:00:08 -387.461983 0.1256 BFGS: 345 15:00:08 -387.476586 0.1248 BFGS: 346 15:00:08 -387.491016 0.1239 BFGS: 347 15:00:08 -387.505272 0.1231 BFGS: 348 15:00:08 -387.519351 0.1223 BFGS: 349 15:00:08 -387.533251 0.1215 BFGS: 350 15:00:08 -387.546969 0.1207 BFGS: 351 15:00:08 -387.560502 0.1199 BFGS: 352 15:00:08 -387.573848 0.1191 BFGS: 353 15:00:08 -387.587003 0.1183 BFGS: 354 15:00:08 -387.599964 0.1175 BFGS: 355 15:00:09 -387.612728 0.1167 BFGS: 356 15:00:09 -387.625292 0.1158 BFGS: 357 15:00:09 -387.637650 0.1149 BFGS: 358 15:00:09 -387.649801 0.1141 BFGS: 359 15:00:09 -387.661739 0.1132 BFGS: 360 15:00:09 -387.673462 0.1123 BFGS: 361 15:00:09 -387.684963 0.1113 BFGS: 362 15:00:09 -387.696240 0.1103 BFGS: 363 15:00:09 -387.707347 0.1100 BFGS: 364 15:00:09 -387.718445 0.1102 BFGS: 365 15:00:09 -387.729526 0.1103 BFGS: 366 15:00:09 -387.740587 0.1105 BFGS: 367 15:00:09 -387.751624 0.1106 BFGS: 368 15:00:09 -387.762631 0.1108 BFGS: 369 15:00:09 -387.773604 0.1109 BFGS: 370 15:00:09 -387.784538 0.1111 BFGS: 371 15:00:09 -387.795428 0.1112 BFGS: 372 15:00:09 -387.806267 0.1113 BFGS: 373 15:00:09 -387.817051 0.1113 BFGS: 374 15:00:09 -387.827774 0.1114 BFGS: 375 15:00:09 -387.838429 0.1114 BFGS: 376 15:00:09 -387.849010 0.1114 BFGS: 377 15:00:09 -387.859513 0.1114 BFGS: 378 15:00:09 -387.869929 0.1113 BFGS: 379 15:00:09 -387.880252 0.1112 BFGS: 380 15:00:09 -387.890477 0.1111 BFGS: 381 15:00:09 -387.900596 0.1109 BFGS: 382 15:00:09 -387.910603 0.1107 BFGS: 383 15:00:09 -387.920490 0.1104 BFGS: 384 15:00:09 -387.930251 0.1100 BFGS: 385 15:00:09 -387.939879 0.1096 BFGS: 386 15:00:09 -387.949367 0.1092 BFGS: 387 15:00:09 -387.958708 0.1087 BFGS: 388 15:00:09 -387.967894 0.1081 BFGS: 389 15:00:09 -387.976920 0.1074 BFGS: 390 15:00:09 -387.985779 0.1067 BFGS: 391 15:00:09 -387.994463 0.1059 BFGS: 392 15:00:09 -388.002966 0.1050 BFGS: 393 15:00:09 -388.011283 0.1040 BFGS: 394 15:00:09 -388.019408 0.1029 BFGS: 395 15:00:09 -388.027335 0.1017 BFGS: 396 15:00:09 -388.035059 0.1005 BFGS: 397 15:00:09 -388.042578 0.0990 BFGS: 398 15:00:10 -388.049889 0.0975 BFGS: 399 15:00:10 -388.056925 0.0947 BFGS: 400 15:00:10 -388.063215 0.0895 BFGS: 401 15:00:10 -388.069116 0.0838 BFGS: 402 15:00:10 -388.075339 0.0810 BFGS: 403 15:00:10 -388.081650 0.0792 BFGS: 404 15:00:10 -388.088213 0.0820 BFGS: 405 15:00:10 -388.095294 0.0845 BFGS: 406 15:00:10 -388.103340 0.0867 BFGS: 407 15:00:10 -388.113212 0.0882 BFGS: 408 15:00:10 -388.127016 0.0885 BFGS: 409 15:00:10 -388.151668 0.0845 BFGS: 410 15:00:10 -388.172268 0.0745 BFGS: 411 15:00:10 -388.183768 0.0668 BFGS: 412 15:00:10 -388.193184 0.0594 BFGS: 413 15:00:10 -388.201267 0.0521 BFGS: 414 15:00:10 -388.208203 0.0447 BFGS: 415 15:00:10 -388.214048 0.0373 BFGS: 416 15:00:10 -388.218820 0.0298 BFGS: 417 15:00:10 -388.222521 0.0223 BFGS: 418 15:00:10 -388.225148 0.0147 BFGS: 419 15:00:10 -388.226695 0.0071 BFGS: 420 15:00:10 -388.227156 0.0002 BFGS: 421 15:00:10 -388.227156 0.0001 BFGS: 422 15:00:10 -388.227156 0.0000 BFGS: 423 15:00:10 -388.227156 0.0000 BFGS: 424 15:00:10 -388.227156 0.0000 BFGS: 425 15:00:10 -388.227156 0.0000 BFGS: 426 15:00:10 -388.227156 0.0000 BFGS: 427 15:00:10 -388.227156 0.0000 BFGS: 428 15:00:10 -388.227156 0.0000 Minimization converged after 428 steps. Maximum force component: 5.799363234420389e-10 eV/Angstrom Maximum stress component: 9.468697899325888e-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 = [[1.23225931e-33 7.10702289e-01 7.10702289e-01] [2.84054103e-32 2.89297711e-01 7.10702289e-01] [1.48364348e-32 7.10702289e-01 2.89297711e-01] [3.60213539e-33 2.89297711e-01 2.89297711e-01] [7.10702289e-01 0.00000000e+00 7.10702289e-01] [7.10702289e-01 3.70000849e-33 2.89297711e-01] [2.89297711e-01 8.24632258e-17 7.10702289e-01] [2.89297711e-01 0.00000000e+00 2.89297711e-01] [7.10702289e-01 7.10702289e-01 0.00000000e+00] [2.89297711e-01 7.10702289e-01 1.50242769e-32] [7.10702289e-01 2.89297711e-01 0.00000000e+00] [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([[13.741738865300153, 4.090717243964979e-32, 1.3915225774351653e-33], [-5.178181136773884e-33, 13.741738865300153, 3.8736159706519174e-17], [-9.677651950678299e-34, 3.873615970651923e-17, 13.741738865300153]]) forces = [[-8.18670042e-31 -4.76561877e-11 -4.76561877e-11] [-9.03360047e-31 4.76561877e-11 -4.76561877e-11] [ 2.37132012e-30 -4.76561877e-11 4.76561877e-11] [ 6.77520035e-31 4.76561877e-11 4.76561877e-11] [-4.76561877e-11 -1.36820783e-28 -4.76561877e-11] [-4.76561877e-11 1.35239903e-28 4.76561877e-11] [ 4.76561877e-11 -1.34336543e-28 -4.76561877e-11] [ 4.76561877e-11 1.34336543e-28 4.76561877e-11] [-4.76561877e-11 -4.76561877e-11 -1.36594943e-28] [ 4.76561877e-11 -4.76561877e-11 -1.33884863e-28] [-4.76561877e-11 4.76561877e-11 1.34562383e-28] [ 4.76561877e-11 4.76561877e-11 1.35465743e-28] [ 2.13140691e-44 -4.76561877e-11 -4.76561877e-11] [-1.01628005e-30 4.76561877e-11 -4.76561877e-11] [ 2.03256011e-30 -4.76561877e-11 4.76561877e-11] [-9.03360047e-31 4.76561877e-11 4.76561877e-11] [-4.76561877e-11 -1.37046623e-28 -4.76561877e-11] [-4.76561877e-11 1.33433183e-28 4.76561877e-11] [ 4.76561877e-11 -1.34336543e-28 -4.76561877e-11] [ 4.76561877e-11 1.34731763e-28 4.76561877e-11] [-4.76561877e-11 -4.76561877e-11 -1.36594943e-28] [ 4.76561877e-11 -4.76561877e-11 -1.35296363e-28] [-4.76561877e-11 4.76561877e-11 1.34364773e-28] [ 4.76561877e-11 4.76561877e-11 1.35239903e-28] [-1.98739210e-29 -3.78364306e-10 3.78364306e-10] [ 1.08403206e-29 3.78364306e-10 3.78364306e-10] [-8.80776046e-30 -3.78364306e-10 -3.78364306e-10] [ 7.22688037e-30 3.78364306e-10 -3.78364306e-10] [ 3.78364306e-10 -1.09908032e-27 -3.78364306e-10] [ 3.78364306e-10 1.03223168e-27 3.78364306e-10] [-3.78364306e-10 -1.06294592e-27 -3.78364306e-10] [-3.78364306e-10 1.05458984e-27 3.78364306e-10] [-3.78364306e-10 3.78364306e-10 1.09727360e-27] [ 3.78364306e-10 3.78364306e-10 1.02590815e-27] [-3.78364306e-10 -3.78364306e-10 -1.08507824e-27] [ 3.78364306e-10 -3.78364306e-10 -1.07920640e-27] [-3.78364306e-10 -1.04775112e-27 -3.78364306e-10] [ 3.78364306e-10 -1.11172736e-27 -3.78364306e-10] [-3.78364306e-10 1.04487872e-27 3.78364306e-10] [ 3.78364306e-10 1.08191648e-27 3.78364306e-10] [ 9.03360047e-30 3.78364306e-10 3.78364306e-10] [ 2.08902011e-29 3.78364306e-10 -3.78364306e-10] [-7.67856040e-30 -3.78364306e-10 3.78364306e-10] [-5.78150430e-29 -3.78364306e-10 -3.78364306e-10] [ 3.78364306e-10 -3.78364306e-10 -1.03358672e-27] [ 3.78364306e-10 3.78364306e-10 1.03765184e-27] [-3.78364306e-10 -3.78364306e-10 -1.05029888e-27] [-3.78364306e-10 3.78364306e-10 1.07542358e-27] [-2.16806411e-29 5.79936323e-10 -5.79936323e-10] [-4.69747224e-29 -5.79936323e-10 -5.79936323e-10] [ 2.25840012e-29 5.79936323e-10 5.79936323e-10] [ 1.53571208e-29 -5.79936323e-10 5.79936323e-10] [-5.79936323e-10 1.68896604e-27 5.79936323e-10] [-5.79936323e-10 -1.66367196e-27 -5.79936323e-10] [ 5.79936323e-10 1.61489052e-27 5.79936323e-10] [ 5.79936323e-10 -1.59953340e-27 -5.79936323e-10] [ 5.79936323e-10 -5.79936323e-10 -1.63205436e-27] [-5.79936323e-10 -5.79936323e-10 -1.61037372e-27] [ 5.79936323e-10 5.79936323e-10 1.64650812e-27] [-5.79936323e-10 5.79936323e-10 1.58056284e-27] [ 5.79936323e-10 1.69574124e-27 5.79936323e-10] [-5.79936323e-10 1.59140316e-27 5.79936323e-10] [ 5.79936323e-10 -1.66005852e-27 -5.79936323e-10] [-5.79936323e-10 -1.60224348e-27 -5.79936323e-10] [ 4.15545621e-29 -5.79936323e-10 -5.79936323e-10] [-6.32352033e-30 -5.79936323e-10 5.79936323e-10] [ 2.52940813e-29 5.79936323e-10 -5.79936323e-10] [-1.08403206e-29 5.79936323e-10 5.79936323e-10] [-5.79936323e-10 5.79936323e-10 1.66638204e-27] [-5.79936323e-10 -5.79936323e-10 -1.66367196e-27] [ 5.79936323e-10 5.79936323e-10 1.62573084e-27] [ 5.79936323e-10 -5.79936323e-10 -1.59095148e-27]] stress = [-9.46869790e-12 -9.46869790e-12 -9.46869790e-12 9.84215345e-29 -4.35156843e-35 1.90102581e-52] energy per atom = -5.392043830257872 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0