element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP72_180_4k_gik Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['17.3663', '0.74930757', '0.62019243', '0.56290899', '0.59519098', '0.065450774', '0.065991815', '0.53834361', '0.18145292', '0.081814942', '0.63779502', '0.93361528', '0.073738267', '0.43168731', '0.1780454', '0.24295717', '0.43977424', '0.1636624', '0.11714026'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.06545077 0.47025979 0.73265848] [0.18145292 0.64310931 0.74848161] [0.93361528 0.29582026 0.74040493] [0.1780454 0.74635809 0.90962384] [0.37980757 0. 0. ] [0.56290899 0.12581798 0. ] [0.1636624 0.72388816 0.78380693]] spacegroup = 180 cell = [[17.3663, 0, 0], [-8.68315, 15.039656969742, 0], [0, 0, 13.0127]] ========================================= Step Time Energy fmax BFGS: 0 22:59:06 -385.803830 10.2219 BFGS: 1 22:59:06 -394.082894 4.5775 BFGS: 2 22:59:06 -399.716113 3.3803 BFGS: 3 22:59:06 -402.339156 2.4005 BFGS: 4 22:59:06 -404.591588 2.5777 BFGS: 5 22:59:06 -405.210452 6.1435 BFGS: 6 22:59:06 -406.461578 4.1802 BFGS: 7 22:59:06 -407.489372 4.0722 BFGS: 8 22:59:06 -408.434865 4.0668 BFGS: 9 22:59:06 -409.396865 4.0707 BFGS: 10 22:59:06 -410.377148 4.0600 BFGS: 11 22:59:06 -411.375165 4.0237 BFGS: 12 22:59:06 -412.384875 3.9918 BFGS: 13 22:59:06 -413.396834 3.9618 BFGS: 14 22:59:06 -414.389673 3.8198 BFGS: 15 22:59:06 -415.324824 3.7706 BFGS: 16 22:59:06 -416.269764 3.5995 BFGS: 17 22:59:06 -415.484339 21.5751 BFGS: 18 22:59:06 -417.520939 7.3386 BFGS: 19 22:59:06 -418.212786 5.0572 BFGS: 20 22:59:06 -418.778938 4.7535 BFGS: 21 22:59:06 -419.319760 4.3786 BFGS: 22 22:59:06 -419.849961 4.1149 BFGS: 23 22:59:06 -420.370561 3.8824 BFGS: 24 22:59:06 -420.883661 3.6698 BFGS: 25 22:59:06 -421.389908 3.4725 BFGS: 26 22:59:06 -421.889303 3.2873 BFGS: 27 22:59:06 -422.381579 3.1129 BFGS: 28 22:59:06 -422.866282 2.9478 BFGS: 29 22:59:06 -423.342900 2.7916 BFGS: 30 22:59:06 -423.810882 2.6434 BFGS: 31 22:59:06 -424.269687 2.5027 BFGS: 32 22:59:06 -424.718792 2.5028 BFGS: 33 22:59:06 -425.157715 2.6546 BFGS: 34 22:59:06 -425.586015 2.7838 BFGS: 35 22:59:06 -426.003303 2.8907 BFGS: 36 22:59:07 -426.409241 2.9758 BFGS: 37 22:59:07 -426.803549 3.0400 BFGS: 38 22:59:07 -427.186000 3.0842 BFGS: 39 22:59:07 -427.556420 3.1096 BFGS: 40 22:59:07 -427.914691 3.1175 BFGS: 41 22:59:07 -428.260744 3.1090 BFGS: 42 22:59:07 -428.594559 3.0856 BFGS: 43 22:59:07 -428.916161 3.0484 BFGS: 44 22:59:07 -429.225618 2.9987 BFGS: 45 22:59:07 -429.523038 2.9377 BFGS: 46 22:59:07 -429.808565 2.8665 BFGS: 47 22:59:07 -430.082373 2.7863 BFGS: 48 22:59:07 -430.344670 2.6979 BFGS: 49 22:59:07 -430.595686 2.6023 BFGS: 50 22:59:07 -430.835675 2.5004 BFGS: 51 22:59:07 -431.064912 2.3930 BFGS: 52 22:59:07 -431.283687 2.2808 BFGS: 53 22:59:07 -431.492303 2.1645 BFGS: 54 22:59:07 -431.691078 2.0447 BFGS: 55 22:59:07 -431.880462 1.9220 BFGS: 56 22:59:07 -432.059189 1.7635 BFGS: 57 22:59:07 -432.228553 1.6433 BFGS: 58 22:59:07 -432.389934 1.5228 BFGS: 59 22:59:07 -432.544165 1.4177 BFGS: 60 22:59:07 -432.691848 1.3113 BFGS: 61 22:59:07 -432.833423 1.2122 BFGS: 62 22:59:07 -432.969257 1.1122 BFGS: 63 22:59:07 -433.099644 1.0164 BFGS: 64 22:59:07 -433.224848 0.9199 BFGS: 65 22:59:07 -433.345098 0.8360 BFGS: 66 22:59:07 -433.460606 0.8220 BFGS: 67 22:59:07 -433.571564 0.8080 BFGS: 68 22:59:07 -433.678156 0.7941 BFGS: 69 22:59:07 -433.780555 0.7803 BFGS: 70 22:59:07 -433.878927 0.7666 BFGS: 71 22:59:07 -433.973434 0.7530 BFGS: 72 22:59:07 -434.064231 0.7395 BFGS: 73 22:59:07 -434.151472 0.7262 BFGS: 74 22:59:07 -434.235307 0.7131 BFGS: 75 22:59:07 -434.315884 0.7001 BFGS: 76 22:59:07 -434.393348 0.6873 BFGS: 77 22:59:07 -434.467841 0.6747 BFGS: 78 22:59:07 -434.539507 0.6623 BFGS: 79 22:59:07 -434.608485 0.6500 BFGS: 80 22:59:07 -434.674913 0.6380 BFGS: 81 22:59:07 -434.738926 0.6381 BFGS: 82 22:59:07 -434.800662 0.7254 BFGS: 83 22:59:07 -434.860250 0.8105 BFGS: 84 22:59:07 -434.917823 0.8971 BFGS: 85 22:59:07 -434.973507 0.9806 BFGS: 86 22:59:07 -435.027433 1.0663 BFGS: 87 22:59:07 -435.079718 1.1477 BFGS: 88 22:59:07 -435.130491 1.2324 BFGS: 89 22:59:07 -435.179862 1.3111 BFGS: 90 22:59:07 -435.227956 1.3951 BFGS: 91 22:59:07 -435.274876 1.4703 BFGS: 92 22:59:07 -435.320740 1.5539 BFGS: 93 22:59:07 -435.365644 1.6245 BFGS: 94 22:59:07 -435.409703 1.7087 BFGS: 95 22:59:07 -435.452999 1.7733 BFGS: 96 22:59:07 -435.495645 1.8593 BFGS: 97 22:59:07 -435.537708 1.9158 BFGS: 98 22:59:07 -435.579303 2.0057 BFGS: 99 22:59:07 -435.620475 2.0515 BFGS: 100 22:59:07 -435.661344 2.1476 BFGS: 101 22:59:07 -435.701930 2.1804 BFGS: 102 22:59:07 -435.742360 2.2837 BFGS: 103 22:59:07 -435.782628 2.3040 BFGS: 104 22:59:07 -435.822868 2.4111 BFGS: 105 22:59:07 -435.863056 2.4248 BFGS: 106 22:59:07 -435.903324 2.5272 BFGS: 107 22:59:07 -435.943649 2.5432 BFGS: 108 22:59:08 -435.984143 2.6327 BFGS: 109 22:59:08 -436.024798 2.6563 BFGS: 110 22:59:08 -436.065698 2.7304 BFGS: 111 22:59:08 -436.106845 2.7610 BFGS: 112 22:59:08 -436.148301 2.8216 BFGS: 113 22:59:08 -436.190074 2.8559 BFGS: 114 22:59:08 -436.232207 2.9060 BFGS: 115 22:59:08 -436.274713 2.9410 BFGS: 116 22:59:08 -436.317620 2.9828 BFGS: 117 22:59:08 -436.360942 3.0160 BFGS: 118 22:59:08 -436.404698 3.0510 BFGS: 119 22:59:08 -436.448901 3.0808 BFGS: 120 22:59:08 -436.493564 3.1097 BFGS: 121 22:59:08 -436.538697 3.1348 BFGS: 122 22:59:08 -436.584308 3.1578 BFGS: 123 22:59:08 -436.630403 3.1775 BFGS: 124 22:59:08 -436.676987 3.1943 BFGS: 125 22:59:08 -436.724063 3.2079 BFGS: 126 22:59:08 -436.771633 3.2182 BFGS: 127 22:59:08 -436.819695 3.2249 BFGS: 128 22:59:08 -436.868246 3.2280 BFGS: 129 22:59:08 -436.917284 3.2272 BFGS: 130 22:59:08 -436.966801 3.2223 BFGS: 131 22:59:08 -437.016789 3.2132 BFGS: 132 22:59:08 -437.067237 3.1994 BFGS: 133 22:59:08 -437.118133 3.1808 BFGS: 134 22:59:08 -437.169460 3.1571 BFGS: 135 22:59:08 -437.221202 3.1279 BFGS: 136 22:59:08 -437.273338 3.0930 BFGS: 137 22:59:08 -437.325842 3.0519 BFGS: 138 22:59:08 -437.378688 3.0043 BFGS: 139 22:59:08 -437.431845 2.9497 BFGS: 140 22:59:08 -437.485277 2.8878 BFGS: 141 22:59:08 -437.538947 2.8179 BFGS: 142 22:59:08 -437.592810 2.7396 BFGS: 143 22:59:08 -437.646820 2.6525 BFGS: 144 22:59:08 -437.700923 2.5559 BFGS: 145 22:59:08 -437.755063 2.4493 BFGS: 146 22:59:08 -437.809178 2.3321 BFGS: 147 22:59:08 -437.863201 2.2038 BFGS: 148 22:59:08 -437.917062 2.0639 BFGS: 149 22:59:08 -437.970686 1.9118 BFGS: 150 22:59:08 -438.023994 1.7471 BFGS: 151 22:59:08 -438.076907 1.5696 BFGS: 152 22:59:08 -438.129343 1.3790 BFGS: 153 22:59:08 -438.181222 1.1754 BFGS: 154 22:59:08 -438.232466 0.9595 BFGS: 155 22:59:08 -438.283005 0.7327 BFGS: 156 22:59:08 -438.332781 0.7368 BFGS: 157 22:59:08 -438.381752 0.7607 BFGS: 158 22:59:08 -438.429907 0.7880 BFGS: 159 22:59:08 -438.477278 0.8193 BFGS: 160 22:59:08 -438.523967 0.8555 BFGS: 161 22:59:08 -438.570202 0.8982 BFGS: 162 22:59:08 -438.616440 1.1561 BFGS: 163 22:59:08 -438.663659 1.3867 BFGS: 164 22:59:08 -438.714306 1.5458 BFGS: 165 22:59:08 -438.766223 1.3643 BFGS: 166 22:59:08 -438.802429 1.2563 BFGS: 167 22:59:08 -438.833864 1.2401 BFGS: 168 22:59:08 -438.860902 1.2100 BFGS: 169 22:59:08 -438.885862 1.1712 BFGS: 170 22:59:08 -438.909149 1.1250 BFGS: 171 22:59:08 -438.930790 1.0722 BFGS: 172 22:59:08 -438.950718 1.0131 BFGS: 173 22:59:08 -438.968858 0.9474 BFGS: 174 22:59:08 -438.985157 0.8747 BFGS: 175 22:59:08 -438.999615 0.7936 BFGS: 176 22:59:08 -439.012325 0.7015 BFGS: 177 22:59:08 -439.023619 0.5921 BFGS: 178 22:59:08 -439.034641 0.4454 BFGS: 179 22:59:08 -439.044121 0.3425 BFGS: 180 22:59:08 -439.062803 0.6270 BFGS: 181 22:59:08 -439.073892 0.6895 BFGS: 182 22:59:08 -439.082014 0.6550 BFGS: 183 22:59:08 -439.088456 0.5698 BFGS: 184 22:59:09 -439.093544 0.4504 BFGS: 185 22:59:09 -439.097561 0.3037 BFGS: 186 22:59:09 -439.100844 0.1416 BFGS: 187 22:59:09 -439.103147 0.0649 BFGS: 188 22:59:09 -439.105350 0.0344 BFGS: 189 22:59:09 -439.106283 0.0435 BFGS: 190 22:59:09 -439.107002 0.0630 BFGS: 191 22:59:09 -439.107714 0.0705 BFGS: 192 22:59:09 -439.108317 0.0421 BFGS: 193 22:59:09 -439.108667 0.0351 BFGS: 194 22:59:09 -439.108897 0.0864 BFGS: 195 22:59:09 -439.109128 0.1309 BFGS: 196 22:59:09 -439.109360 0.1509 BFGS: 197 22:59:09 -439.109559 0.1340 BFGS: 198 22:59:09 -439.109753 0.0886 BFGS: 199 22:59:09 -439.110004 0.0346 BFGS: 200 22:59:09 -439.110323 0.0689 BFGS: 201 22:59:09 -439.110610 0.1201 BFGS: 202 22:59:09 -439.110780 0.1092 BFGS: 203 22:59:09 -439.110876 0.0714 BFGS: 204 22:59:09 -439.110982 0.0270 BFGS: 205 22:59:09 -439.111176 0.0344 BFGS: 206 22:59:09 -439.111558 0.1017 BFGS: 207 22:59:09 -439.112342 0.1752 BFGS: 208 22:59:09 -439.113537 0.2182 BFGS: 209 22:59:09 -439.114779 0.2281 BFGS: 210 22:59:09 -439.116072 0.2243 BFGS: 211 22:59:09 -439.117387 0.2150 BFGS: 212 22:59:09 -439.118702 0.2042 BFGS: 213 22:59:09 -439.120002 0.1937 BFGS: 214 22:59:09 -439.121281 0.1842 BFGS: 215 22:59:09 -439.122538 0.1762 BFGS: 216 22:59:09 -439.123775 0.1696 BFGS: 217 22:59:09 -439.124995 0.1644 BFGS: 218 22:59:09 -439.126200 0.1604 BFGS: 219 22:59:09 -439.127395 0.1574 BFGS: 220 22:59:09 -439.128581 0.1554 BFGS: 221 22:59:09 -439.129760 0.1541 BFGS: 222 22:59:09 -439.130934 0.1536 BFGS: 223 22:59:09 -439.132104 0.1536 BFGS: 224 22:59:09 -439.133271 0.1541 BFGS: 225 22:59:09 -439.134437 0.1550 BFGS: 226 22:59:09 -439.135602 0.1564 BFGS: 227 22:59:09 -439.136765 0.1580 BFGS: 228 22:59:09 -439.137928 0.1598 BFGS: 229 22:59:09 -439.139091 0.1619 BFGS: 230 22:59:09 -439.140254 0.1642 BFGS: 231 22:59:09 -439.141418 0.1667 BFGS: 232 22:59:09 -439.142582 0.1693 BFGS: 233 22:59:09 -439.143746 0.1720 BFGS: 234 22:59:09 -439.144912 0.1748 BFGS: 235 22:59:09 -439.146079 0.1776 BFGS: 236 22:59:09 -439.147246 0.1805 BFGS: 237 22:59:09 -439.148415 0.1835 BFGS: 238 22:59:09 -439.149586 0.1865 BFGS: 239 22:59:09 -439.150758 0.1895 BFGS: 240 22:59:09 -439.151932 0.1926 BFGS: 241 22:59:09 -439.153108 0.1956 BFGS: 242 22:59:09 -439.154286 0.1986 BFGS: 243 22:59:09 -439.155466 0.2017 BFGS: 244 22:59:09 -439.156648 0.2047 BFGS: 245 22:59:09 -439.157832 0.2077 BFGS: 246 22:59:09 -439.159019 0.2108 BFGS: 247 22:59:09 -439.160208 0.2137 BFGS: 248 22:59:09 -439.161400 0.2167 BFGS: 249 22:59:09 -439.162594 0.2196 BFGS: 250 22:59:09 -439.163791 0.2226 BFGS: 251 22:59:09 -439.164990 0.2254 BFGS: 252 22:59:09 -439.166193 0.2283 BFGS: 253 22:59:09 -439.167397 0.2311 BFGS: 254 22:59:09 -439.168605 0.2339 BFGS: 255 22:59:10 -439.169815 0.2367 BFGS: 256 22:59:10 -439.171028 0.2394 BFGS: 257 22:59:10 -439.172244 0.2421 BFGS: 258 22:59:10 -439.173463 0.2448 BFGS: 259 22:59:10 -439.174684 0.2474 BFGS: 260 22:59:10 -439.175908 0.2500 BFGS: 261 22:59:10 -439.177134 0.2525 BFGS: 262 22:59:10 -439.178364 0.2551 BFGS: 263 22:59:10 -439.179596 0.2575 BFGS: 264 22:59:10 -439.180830 0.2600 BFGS: 265 22:59:10 -439.182067 0.2624 BFGS: 266 22:59:10 -439.183307 0.2648 BFGS: 267 22:59:10 -439.184549 0.2672 BFGS: 268 22:59:10 -439.185793 0.2695 BFGS: 269 22:59:10 -439.187040 0.2718 BFGS: 270 22:59:10 -439.188289 0.2740 BFGS: 271 22:59:10 -439.189541 0.2762 BFGS: 272 22:59:10 -439.190794 0.2784 BFGS: 273 22:59:10 -439.192050 0.2805 BFGS: 274 22:59:10 -439.193308 0.2827 BFGS: 275 22:59:10 -439.194568 0.2847 BFGS: 276 22:59:10 -439.195830 0.2868 BFGS: 277 22:59:10 -439.197094 0.2888 BFGS: 278 22:59:10 -439.198360 0.2908 BFGS: 279 22:59:10 -439.199627 0.2927 BFGS: 280 22:59:10 -439.200896 0.2946 BFGS: 281 22:59:10 -439.202167 0.2965 BFGS: 282 22:59:10 -439.203440 0.2984 BFGS: 283 22:59:10 -439.204714 0.3002 BFGS: 284 22:59:10 -439.205990 0.3020 BFGS: 285 22:59:10 -439.207266 0.3037 BFGS: 286 22:59:10 -439.208545 0.3055 BFGS: 287 22:59:10 -439.209824 0.3071 BFGS: 288 22:59:10 -439.211105 0.3088 BFGS: 289 22:59:10 -439.212387 0.3104 BFGS: 290 22:59:10 -439.213670 0.3120 BFGS: 291 22:59:10 -439.214954 0.3136 BFGS: 292 22:59:10 -439.216238 0.3151 BFGS: 293 22:59:10 -439.217524 0.3167 BFGS: 294 22:59:10 -439.218810 0.3181 BFGS: 295 22:59:10 -439.220098 0.3196 BFGS: 296 22:59:10 -439.221385 0.3210 BFGS: 297 22:59:10 -439.222674 0.3224 BFGS: 298 22:59:10 -439.223962 0.3237 BFGS: 299 22:59:10 -439.225252 0.3251 BFGS: 300 22:59:10 -439.226541 0.3264 BFGS: 301 22:59:10 -439.227831 0.3276 BFGS: 302 22:59:10 -439.229121 0.3289 BFGS: 303 22:59:10 -439.230411 0.3301 BFGS: 304 22:59:10 -439.231702 0.3313 BFGS: 305 22:59:10 -439.232992 0.3324 BFGS: 306 22:59:10 -439.234282 0.3336 BFGS: 307 22:59:10 -439.235572 0.3347 BFGS: 308 22:59:10 -439.236862 0.3357 BFGS: 309 22:59:10 -439.238152 0.3368 BFGS: 310 22:59:10 -439.239441 0.3378 BFGS: 311 22:59:10 -439.240730 0.3388 BFGS: 312 22:59:10 -439.242019 0.3397 BFGS: 313 22:59:10 -439.243306 0.3407 BFGS: 314 22:59:10 -439.244594 0.3415 BFGS: 315 22:59:11 -439.245880 0.3425 BFGS: 316 22:59:11 -439.247166 0.3432 BFGS: 317 22:59:11 -439.248451 0.3442 BFGS: 318 22:59:11 -439.249736 0.3447 BFGS: 319 22:59:11 -439.251018 0.3461 BFGS: 320 22:59:11 -439.252301 0.3455 BFGS: 321 22:59:11 -439.253581 0.3489 BFGS: 322 22:59:11 -439.254864 0.3443 BFGS: 323 22:59:11 -439.256137 0.3543 BFGS: 324 22:59:11 -439.257420 0.3432 BFGS: 325 22:59:11 -439.258690 0.3538 BFGS: 326 22:59:11 -439.259966 0.3491 BFGS: 327 22:59:11 -439.261236 0.3528 BFGS: 328 22:59:11 -439.262507 0.3521 BFGS: 329 22:59:11 -439.263775 0.3537 BFGS: 330 22:59:11 -439.265043 0.3540 BFGS: 331 22:59:11 -439.266308 0.3549 BFGS: 332 22:59:11 -439.267571 0.3555 BFGS: 333 22:59:11 -439.268833 0.3562 BFGS: 334 22:59:11 -439.270093 0.3567 BFGS: 335 22:59:11 -439.271351 0.3573 BFGS: 336 22:59:11 -439.272606 0.3579 BFGS: 337 22:59:11 -439.273860 0.3584 BFGS: 338 22:59:11 -439.275112 0.3589 BFGS: 339 22:59:11 -439.276361 0.3594 BFGS: 340 22:59:11 -439.277608 0.3598 BFGS: 341 22:59:11 -439.278853 0.3602 BFGS: 342 22:59:11 -439.280096 0.3606 BFGS: 343 22:59:11 -439.281336 0.3609 BFGS: 344 22:59:11 -439.282573 0.3612 BFGS: 345 22:59:11 -439.283808 0.3615 BFGS: 346 22:59:11 -439.285040 0.3618 BFGS: 347 22:59:11 -439.286270 0.3620 BFGS: 348 22:59:11 -439.287497 0.3623 BFGS: 349 22:59:11 -439.288721 0.3624 BFGS: 350 22:59:11 -439.289942 0.3626 BFGS: 351 22:59:11 -439.291160 0.3627 BFGS: 352 22:59:11 -439.292375 0.3628 BFGS: 353 22:59:11 -439.293588 0.3629 BFGS: 354 22:59:11 -439.294797 0.3629 BFGS: 355 22:59:11 -439.296003 0.3629 BFGS: 356 22:59:11 -439.297205 0.3629 BFGS: 357 22:59:11 -439.298404 0.3629 BFGS: 358 22:59:11 -439.299600 0.3628 BFGS: 359 22:59:11 -439.300793 0.3627 BFGS: 360 22:59:11 -439.301982 0.3626 BFGS: 361 22:59:11 -439.303167 0.3624 BFGS: 362 22:59:11 -439.304349 0.3622 BFGS: 363 22:59:11 -439.305528 0.3620 BFGS: 364 22:59:11 -439.306702 0.3618 BFGS: 365 22:59:11 -439.307873 0.3615 BFGS: 366 22:59:11 -439.309039 0.3612 BFGS: 367 22:59:11 -439.310202 0.3608 BFGS: 368 22:59:11 -439.311361 0.3605 BFGS: 369 22:59:11 -439.312516 0.3601 BFGS: 370 22:59:12 -439.313667 0.3597 BFGS: 371 22:59:12 -439.314813 0.3592 BFGS: 372 22:59:12 -439.315956 0.3588 BFGS: 373 22:59:12 -439.317094 0.3583 BFGS: 374 22:59:12 -439.318227 0.3577 BFGS: 375 22:59:12 -439.319357 0.3572 BFGS: 376 22:59:12 -439.320481 0.3566 BFGS: 377 22:59:12 -439.321601 0.3560 BFGS: 378 22:59:12 -439.322717 0.3553 BFGS: 379 22:59:12 -439.323828 0.3546 BFGS: 380 22:59:12 -439.324934 0.3539 BFGS: 381 22:59:12 -439.326035 0.3532 BFGS: 382 22:59:12 -439.327132 0.3524 BFGS: 383 22:59:12 -439.328223 0.3516 BFGS: 384 22:59:12 -439.329310 0.3508 BFGS: 385 22:59:12 -439.330391 0.3500 BFGS: 386 22:59:12 -439.331468 0.3491 BFGS: 387 22:59:12 -439.332539 0.3482 BFGS: 388 22:59:12 -439.333605 0.3472 BFGS: 389 22:59:12 -439.334665 0.3462 BFGS: 390 22:59:12 -439.335721 0.3452 BFGS: 391 22:59:12 -439.336770 0.3442 BFGS: 392 22:59:12 -439.337815 0.3431 BFGS: 393 22:59:12 -439.338853 0.3421 BFGS: 394 22:59:12 -439.339886 0.3409 BFGS: 395 22:59:12 -439.340913 0.3398 BFGS: 396 22:59:12 -439.341935 0.3386 BFGS: 397 22:59:12 -439.342950 0.3374 BFGS: 398 22:59:12 -439.343960 0.3361 BFGS: 399 22:59:12 -439.344964 0.3348 BFGS: 400 22:59:12 -439.345961 0.3335 BFGS: 401 22:59:12 -439.346953 0.3322 BFGS: 402 22:59:12 -439.347938 0.3308 BFGS: 403 22:59:12 -439.348917 0.3294 BFGS: 404 22:59:12 -439.349890 0.3280 BFGS: 405 22:59:12 -439.350856 0.3265 BFGS: 406 22:59:12 -439.351816 0.3250 BFGS: 407 22:59:12 -439.352769 0.3235 BFGS: 408 22:59:12 -439.353716 0.3219 BFGS: 409 22:59:12 -439.354656 0.3204 BFGS: 410 22:59:12 -439.355589 0.3187 BFGS: 411 22:59:12 -439.356516 0.3171 BFGS: 412 22:59:12 -439.357435 0.3154 BFGS: 413 22:59:12 -439.358348 0.3137 BFGS: 414 22:59:12 -439.359253 0.3119 BFGS: 415 22:59:12 -439.360152 0.3101 BFGS: 416 22:59:12 -439.361043 0.3083 BFGS: 417 22:59:12 -439.361927 0.3065 BFGS: 418 22:59:12 -439.362803 0.3046 BFGS: 419 22:59:12 -439.363672 0.3027 BFGS: 420 22:59:12 -439.364534 0.3006 BFGS: 421 22:59:12 -439.365388 0.2989 BFGS: 422 22:59:13 -439.366235 0.2965 BFGS: 423 22:59:13 -439.367074 0.2950 BFGS: 424 22:59:13 -439.367905 0.2921 BFGS: 425 22:59:13 -439.368728 0.2913 BFGS: 426 22:59:13 -439.369544 0.2870 BFGS: 427 22:59:13 -439.370350 0.2883 BFGS: 428 22:59:13 -439.371152 0.2805 BFGS: 429 22:59:13 -439.371938 0.2867 BFGS: 430 22:59:13 -439.372727 0.2735 BFGS: 431 22:59:13 -439.373495 0.2826 BFGS: 432 22:59:13 -439.374265 0.2714 BFGS: 433 22:59:13 -439.375019 0.2754 BFGS: 434 22:59:13 -439.375770 0.2692 BFGS: 435 22:59:13 -439.376509 0.2694 BFGS: 436 22:59:13 -439.377241 0.2656 BFGS: 437 22:59:13 -439.377963 0.2643 BFGS: 438 22:59:13 -439.378677 0.2613 BFGS: 439 22:59:13 -439.379382 0.2592 BFGS: 440 22:59:13 -439.380078 0.2565 BFGS: 441 22:59:13 -439.380765 0.2542 BFGS: 442 22:59:13 -439.381442 0.2515 BFGS: 443 22:59:13 -439.382111 0.2490 BFGS: 444 22:59:13 -439.382770 0.2463 BFGS: 445 22:59:13 -439.383420 0.2437 BFGS: 446 22:59:13 -439.384060 0.2410 BFGS: 447 22:59:13 -439.384691 0.2382 BFGS: 448 22:59:13 -439.385312 0.2354 BFGS: 449 22:59:13 -439.385923 0.2325 BFGS: 450 22:59:13 -439.386524 0.2296 BFGS: 451 22:59:13 -439.387116 0.2267 BFGS: 452 22:59:13 -439.387698 0.2237 BFGS: 453 22:59:13 -439.388269 0.2207 BFGS: 454 22:59:13 -439.388831 0.2176 BFGS: 455 22:59:13 -439.389382 0.2144 BFGS: 456 22:59:13 -439.389923 0.2113 BFGS: 457 22:59:13 -439.390453 0.2080 BFGS: 458 22:59:13 -439.390973 0.2048 BFGS: 459 22:59:13 -439.391483 0.2014 BFGS: 460 22:59:13 -439.391982 0.1980 BFGS: 461 22:59:13 -439.392470 0.1946 BFGS: 462 22:59:13 -439.392947 0.1911 BFGS: 463 22:59:13 -439.393413 0.1876 BFGS: 464 22:59:13 -439.393868 0.1840 BFGS: 465 22:59:13 -439.394312 0.1804 BFGS: 466 22:59:13 -439.394745 0.1767 BFGS: 467 22:59:13 -439.395167 0.1729 BFGS: 468 22:59:13 -439.395577 0.1691 BFGS: 469 22:59:13 -439.395975 0.1652 BFGS: 470 22:59:13 -439.396363 0.1613 BFGS: 471 22:59:13 -439.396738 0.1573 BFGS: 472 22:59:13 -439.397102 0.1532 BFGS: 473 22:59:13 -439.397453 0.1491 BFGS: 474 22:59:13 -439.397793 0.1449 BFGS: 475 22:59:13 -439.398121 0.1407 BFGS: 476 22:59:13 -439.398437 0.1364 BFGS: 477 22:59:14 -439.398740 0.1320 BFGS: 478 22:59:14 -439.399031 0.1275 BFGS: 479 22:59:14 -439.399310 0.1229 BFGS: 480 22:59:14 -439.399576 0.1183 BFGS: 481 22:59:14 -439.399829 0.1136 BFGS: 482 22:59:14 -439.400069 0.1088 BFGS: 483 22:59:14 -439.400297 0.1039 BFGS: 484 22:59:14 -439.400512 0.0989 BFGS: 485 22:59:14 -439.400713 0.0937 BFGS: 486 22:59:14 -439.400902 0.0885 BFGS: 487 22:59:14 -439.401077 0.0832 BFGS: 488 22:59:14 -439.401238 0.0777 BFGS: 489 22:59:14 -439.401386 0.0721 BFGS: 490 22:59:14 -439.401520 0.0664 BFGS: 491 22:59:14 -439.401640 0.0604 BFGS: 492 22:59:14 -439.401747 0.0543 BFGS: 493 22:59:14 -439.401839 0.0480 BFGS: 494 22:59:14 -439.401916 0.0414 BFGS: 495 22:59:14 -439.401980 0.0344 BFGS: 496 22:59:14 -439.402028 0.0271 BFGS: 497 22:59:14 -439.402061 0.0191 BFGS: 498 22:59:14 -439.402079 0.0102 BFGS: 499 22:59:14 -439.402083 0.0041 BFGS: 500 22:59:14 -439.402085 0.0023 BFGS: 501 22:59:14 -439.402090 0.0055 BFGS: 502 22:59:14 -439.402092 0.0038 BFGS: 503 22:59:14 -439.402093 0.0092 BFGS: 504 22:59:14 -439.402094 0.0021 BFGS: 505 22:59:14 -439.402094 0.0020 BFGS: 506 22:59:14 -439.402095 0.0018 BFGS: 507 22:59:14 -439.402096 0.0014 BFGS: 508 22:59:14 -439.402096 0.0011 BFGS: 509 22:59:14 -439.402097 0.0015 BFGS: 510 22:59:14 -439.402097 0.0016 BFGS: 511 22:59:14 -439.402098 0.0013 BFGS: 512 22:59:14 -439.402098 0.0004 BFGS: 513 22:59:14 -439.402098 0.0001 BFGS: 514 22:59:14 -439.402098 0.0001 BFGS: 515 22:59:14 -439.402098 0.0000 BFGS: 516 22:59:14 -439.402098 0.0000 BFGS: 517 22:59:14 -439.402098 0.0000 BFGS: 518 22:59:14 -439.402098 0.0000 BFGS: 519 22:59:14 -439.402098 0.0000 BFGS: 520 22:59:14 -439.402098 0.0000 BFGS: 521 22:59:14 -439.402098 0.0000 BFGS: 522 22:59:14 -439.402098 0.0000 BFGS: 523 22:59:14 -439.402098 0.0000 BFGS: 524 22:59:14 -439.402098 0.0000 BFGS: 525 22:59:14 -439.402098 0.0000 BFGS: 526 22:59:14 -439.402098 0.0000 BFGS: 527 22:59:14 -439.402098 0.0000 BFGS: 528 22:59:14 -439.402098 0.0000 Minimization converged after 528 steps. Maximum force component: 5.976712007293675e-09 eV/Angstrom Maximum stress component: 2.03037666605321e-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', '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 = [[6.70643401e-02 4.69093909e-01 7.02510050e-01] [5.30906091e-01 5.97970431e-01 3.69176717e-01] [4.02029569e-01 9.32935660e-01 3.58433836e-02] [9.32935660e-01 5.30906091e-01 7.02510050e-01] [4.69093909e-01 4.02029569e-01 3.69176717e-01] [5.97970431e-01 6.70643401e-02 3.58433836e-02] [4.69093909e-01 6.70643401e-02 9.64156616e-01] [5.97970431e-01 5.30906091e-01 2.97489950e-01] [9.32935660e-01 4.02029569e-01 6.30823283e-01] [5.30906091e-01 9.32935660e-01 9.64156616e-01] [4.02029569e-01 4.69093909e-01 2.97489950e-01] [6.70643401e-02 5.97970431e-01 6.30823283e-01] [1.78060741e-01 6.44035882e-01 7.33140945e-01] [3.55964118e-01 5.34024859e-01 3.99807612e-01] [4.65975141e-01 8.21939259e-01 6.64742783e-02] [8.21939259e-01 3.55964118e-01 7.33140945e-01] [6.44035882e-01 4.65975141e-01 3.99807612e-01] [5.34024859e-01 1.78060741e-01 6.64742783e-02] [6.44035882e-01 1.78060741e-01 9.33525722e-01] [5.34024859e-01 3.55964118e-01 2.66859055e-01] [8.21939259e-01 4.65975141e-01 6.00192388e-01] [3.55964118e-01 8.21939259e-01 9.33525722e-01] [4.65975141e-01 6.44035882e-01 2.66859055e-01] [1.78060741e-01 5.34024859e-01 6.00192388e-01] [9.29463538e-01 3.00591834e-01 7.30049293e-01] [6.99408166e-01 6.28871704e-01 3.96715959e-01] [3.71128296e-01 7.05364624e-02 6.33826260e-02] [7.05364624e-02 6.99408166e-01 7.30049293e-01] [3.00591834e-01 3.71128296e-01 3.96715959e-01] [6.28871704e-01 9.29463538e-01 6.33826260e-02] [3.00591834e-01 9.29463538e-01 9.36617374e-01] [6.28871704e-01 6.99408166e-01 2.69950707e-01] [7.05364624e-02 3.71128296e-01 6.03284041e-01] [6.99408166e-01 7.05364624e-02 9.36617374e-01] [3.71128296e-01 3.00591834e-01 2.69950707e-01] [9.29463538e-01 6.28871704e-01 6.03284041e-01] [1.81661173e-01 7.42734367e-01 8.77579177e-01] [2.57265633e-01 4.38926805e-01 5.44245843e-01] [5.61073195e-01 8.18338827e-01 2.10912510e-01] [8.18338827e-01 2.57265633e-01 8.77579177e-01] [7.42734367e-01 5.61073195e-01 5.44245843e-01] [4.38926805e-01 1.81661173e-01 2.10912510e-01] [7.42734367e-01 1.81661173e-01 7.89087490e-01] [4.38926805e-01 2.57265633e-01 1.22420823e-01] [8.18338827e-01 5.61073195e-01 4.55754157e-01] [2.57265633e-01 8.18338827e-01 7.89087490e-01] [5.61073195e-01 7.42734367e-01 1.22420823e-01] [1.81661173e-01 4.38926805e-01 4.55754157e-01] [3.72212756e-01 5.90557631e-17 1.00000000e+00] [1.00000000e+00 3.72212756e-01 6.66666667e-01] [6.27787244e-01 6.27787244e-01 3.33333333e-01] [6.27787244e-01 5.90557631e-17 1.00000000e+00] [7.42756780e-16 6.27787244e-01 6.66666667e-01] [3.72212756e-01 3.72212756e-01 3.33333333e-01] [5.66025639e-01 1.32051278e-01 1.00000000e+00] [8.67948722e-01 4.33974361e-01 6.66666667e-01] [5.66025639e-01 4.33974361e-01 3.33333333e-01] [4.33974361e-01 8.67948722e-01 1.00000000e+00] [1.32051278e-01 5.66025639e-01 6.66666667e-01] [4.33974361e-01 5.66025639e-01 3.33333333e-01] [1.61081203e-01 7.18137263e-01 7.72758653e-01] [2.81862737e-01 4.42943940e-01 4.39425319e-01] [5.57056060e-01 8.38918797e-01 1.06091986e-01] [8.38918797e-01 2.81862737e-01 7.72758653e-01] [7.18137263e-01 5.57056060e-01 4.39425319e-01] [4.42943940e-01 1.61081203e-01 1.06091986e-01] [7.18137263e-01 1.61081203e-01 8.93908014e-01] [4.42943940e-01 2.81862737e-01 2.27241347e-01] [8.38918797e-01 5.57056060e-01 5.60574681e-01] [2.81862737e-01 8.38918797e-01 8.93908014e-01] [5.57056060e-01 7.18137263e-01 2.27241347e-01] [1.61081203e-01 4.42943940e-01 5.60574681e-01]] cellpar = Cell([[17.9367952636409, 9.988587495711117e-17, -5.4353359974032955e-36], [-8.96839763182045, 15.533720360793236, -2.2359599017870063e-36], [5.3285948719257524e-36, -1.5705635931495142e-35, 16.546954049065516]]) forces = [[-1.43091425e-09 -3.85883913e-10 2.62301546e-09] [ 1.04964240e-09 -1.04626613e-09 2.62301546e-09] [ 3.81271851e-10 1.43215004e-09 2.62301546e-09] [ 1.43091425e-09 3.85883913e-10 2.62301546e-09] [-1.04964240e-09 1.04626613e-09 2.62301546e-09] [-3.81271851e-10 -1.43215004e-09 2.62301546e-09] [ 3.81271851e-10 -1.43215004e-09 -2.62301546e-09] [-1.43091425e-09 3.85883913e-10 -2.62301546e-09] [ 1.04964240e-09 1.04626613e-09 -2.62301546e-09] [-3.81271851e-10 1.43215004e-09 -2.62301546e-09] [ 1.43091425e-09 -3.85883913e-10 -2.62301546e-09] [-1.04964240e-09 -1.04626613e-09 -2.62301546e-09] [ 8.70062021e-10 1.67118769e-09 6.07620429e-10] [-1.88232201e-09 -8.20980342e-11 6.07620429e-10] [ 1.01225999e-09 -1.58908966e-09 6.07620429e-10] [-8.70062021e-10 -1.67118769e-09 6.07620429e-10] [ 1.88232201e-09 8.20980342e-11 6.07620429e-10] [-1.01225999e-09 1.58908966e-09 6.07620429e-10] [ 1.01225999e-09 1.58908966e-09 -6.07620429e-10] [ 8.70062021e-10 -1.67118769e-09 -6.07620429e-10] [-1.88232201e-09 8.20980342e-11 -6.07620429e-10] [-1.01225999e-09 -1.58908966e-09 -6.07620429e-10] [-8.70062021e-10 1.67118769e-09 -6.07620429e-10] [ 1.88232201e-09 -8.20980342e-11 -6.07620429e-10] [ 2.59041100e-09 -6.31765146e-10 -9.28636211e-10] [-7.48080832e-10 2.55924430e-09 -9.28636211e-10] [-1.84233016e-09 -1.92747916e-09 -9.28636211e-10] [-2.59041100e-09 6.31765146e-10 -9.28636211e-10] [ 7.48080832e-10 -2.55924430e-09 -9.28636211e-10] [ 1.84233016e-09 1.92747916e-09 -9.28636211e-10] [-1.84233016e-09 1.92747916e-09 9.28636211e-10] [ 2.59041100e-09 6.31765146e-10 9.28636211e-10] [-7.48080832e-10 -2.55924430e-09 9.28636211e-10] [ 1.84233016e-09 -1.92747916e-09 9.28636211e-10] [-2.59041100e-09 -6.31765146e-10 9.28636211e-10] [ 7.48080832e-10 2.55924430e-09 9.28636211e-10] [-4.35746708e-09 -4.38552778e-09 2.85014866e-09] [ 5.97671201e-09 -1.58091330e-09 2.85014866e-09] [-1.61924493e-09 5.96644108e-09 2.85014866e-09] [ 4.35746708e-09 4.38552778e-09 2.85014866e-09] [-5.97671201e-09 1.58091330e-09 2.85014866e-09] [ 1.61924493e-09 -5.96644108e-09 2.85014866e-09] [-1.61924493e-09 -5.96644108e-09 -2.85014866e-09] [-4.35746708e-09 4.38552778e-09 -2.85014866e-09] [ 5.97671201e-09 1.58091330e-09 -2.85014866e-09] [ 1.61924493e-09 5.96644108e-09 -2.85014866e-09] [ 4.35746708e-09 -4.38552778e-09 -2.85014866e-09] [-5.97671201e-09 -1.58091330e-09 -2.85014866e-09] [-1.57075075e-09 -8.75531787e-27 -8.70216343e-30] [ 7.85375376e-10 -1.36031005e-09 1.95806199e-46] [ 7.85375376e-10 1.36031005e-09 -2.17554086e-29] [ 1.57075075e-09 8.76348717e-27 -4.75980128e-46] [-7.85375376e-10 1.36031005e-09 -8.70216343e-30] [-7.85375376e-10 -1.36031005e-09 6.71786326e-46] [-2.10888445e-25 1.30463767e-09 -1.74043269e-29] [-1.12984937e-09 -6.52318837e-10 5.50396342e-46] [ 1.12984937e-09 -6.52318837e-10 8.70216343e-30] [ 2.10888445e-25 -1.30463767e-09 4.16042611e-46] [ 1.12984937e-09 6.52318837e-10 -1.74043269e-29] [-1.12984937e-09 6.52318837e-10 -2.61064903e-29] [ 1.90304273e-09 -3.60737129e-09 8.16021068e-10] [ 2.17255381e-09 3.45176899e-09 8.16021068e-10] [-4.07559654e-09 1.55602292e-10 8.16021068e-10] [-1.90304273e-09 3.60737129e-09 8.16021068e-10] [-2.17255381e-09 -3.45176899e-09 8.16021068e-10] [ 4.07559654e-09 -1.55602292e-10 8.16021068e-10] [-4.07559654e-09 -1.55602292e-10 -8.16021068e-10] [ 1.90304273e-09 3.60737129e-09 -8.16021068e-10] [ 2.17255381e-09 -3.45176899e-09 -8.16021068e-10] [ 4.07559654e-09 1.55602292e-10 -8.16021068e-10] [-1.90304273e-09 -3.60737129e-09 -8.16021068e-10] [-2.17255381e-09 3.45176899e-09 -8.16021068e-10]] stress = [-2.03037667e-11 -2.03037667e-11 -1.15536295e-11 -5.17281155e-48 9.19755219e-48 7.34446501e-27] energy per atom = -6.102806913775004 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0