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 15:37:31 -385.803830 10.221883 BFGS: 1 15:37:32 -394.082894 4.577530 BFGS: 2 15:37:33 -399.716113 3.380312 BFGS: 3 15:37:33 -402.339156 2.400468 BFGS: 4 15:37:34 -404.591588 2.577678 BFGS: 5 15:37:35 -405.210452 6.143481 BFGS: 6 15:37:35 -406.461578 4.180159 BFGS: 7 15:37:35 -407.489372 4.072246 BFGS: 8 15:37:35 -408.434865 4.066754 BFGS: 9 15:37:36 -409.396865 4.070697 BFGS: 10 15:37:36 -410.377148 4.060046 BFGS: 11 15:37:36 -411.375165 4.023694 BFGS: 12 15:37:37 -412.384875 3.991751 BFGS: 13 15:37:37 -413.396834 3.961789 BFGS: 14 15:37:37 -414.389673 3.819812 BFGS: 15 15:37:37 -415.324824 3.770602 BFGS: 16 15:37:37 -416.269764 3.599523 BFGS: 17 15:37:38 -415.484339 21.575062 BFGS: 18 15:37:38 -417.520939 7.338608 BFGS: 19 15:37:38 -418.212786 5.057236 BFGS: 20 15:37:39 -418.778938 4.753531 BFGS: 21 15:37:39 -419.319760 4.378600 BFGS: 22 15:37:39 -419.849961 4.114892 BFGS: 23 15:37:40 -420.370561 3.882398 BFGS: 24 15:37:40 -420.883661 3.669837 BFGS: 25 15:37:41 -421.389908 3.472520 BFGS: 26 15:37:41 -421.889303 3.287310 BFGS: 27 15:37:41 -422.381579 3.112855 BFGS: 28 15:37:42 -422.866282 2.947848 BFGS: 29 15:37:43 -423.342900 2.791608 BFGS: 30 15:37:43 -423.810882 2.643398 BFGS: 31 15:37:43 -424.269687 2.502740 BFGS: 32 15:37:43 -424.718792 2.502751 BFGS: 33 15:37:43 -425.157715 2.654563 BFGS: 34 15:37:43 -425.586015 2.783815 BFGS: 35 15:37:44 -426.003303 2.890721 BFGS: 36 15:37:44 -426.409241 2.975837 BFGS: 37 15:37:44 -426.803549 3.039993 BFGS: 38 15:37:44 -427.186000 3.084205 BFGS: 39 15:37:44 -427.556420 3.109621 BFGS: 40 15:37:44 -427.914691 3.117472 BFGS: 41 15:37:44 -428.260744 3.109031 BFGS: 42 15:37:44 -428.594559 3.085583 BFGS: 43 15:37:45 -428.916161 3.048398 BFGS: 44 15:37:45 -429.225618 2.998713 BFGS: 45 15:37:45 -429.523038 2.937718 BFGS: 46 15:37:45 -429.808565 2.866547 BFGS: 47 15:37:45 -430.082373 2.786267 BFGS: 48 15:37:45 -430.344670 2.697879 BFGS: 49 15:37:45 -430.595686 2.602315 BFGS: 50 15:37:45 -430.835675 2.500436 BFGS: 51 15:37:45 -431.064912 2.393037 BFGS: 52 15:37:46 -431.283687 2.280850 BFGS: 53 15:37:46 -431.492303 2.164543 BFGS: 54 15:37:46 -431.691078 2.044728 BFGS: 55 15:37:46 -431.880462 1.921978 BFGS: 56 15:37:46 -432.059189 1.763458 BFGS: 57 15:37:46 -432.228553 1.643331 BFGS: 58 15:37:46 -432.389934 1.522841 BFGS: 59 15:37:46 -432.544165 1.417653 BFGS: 60 15:37:46 -432.691848 1.311274 BFGS: 61 15:37:47 -432.833423 1.212210 BFGS: 62 15:37:47 -432.969257 1.112212 BFGS: 63 15:37:47 -433.099644 1.016368 BFGS: 64 15:37:47 -433.224848 0.919894 BFGS: 65 15:37:47 -433.345098 0.835955 BFGS: 66 15:37:47 -433.460606 0.821957 BFGS: 67 15:37:47 -433.571564 0.807991 BFGS: 68 15:37:48 -433.678156 0.794091 BFGS: 69 15:37:48 -433.780555 0.780273 BFGS: 70 15:37:48 -433.878927 0.766564 BFGS: 71 15:37:48 -433.973434 0.752973 BFGS: 72 15:37:48 -434.064231 0.739523 BFGS: 73 15:37:48 -434.151472 0.726220 BFGS: 74 15:37:49 -434.235307 0.713081 BFGS: 75 15:37:49 -434.315884 0.700107 BFGS: 76 15:37:49 -434.393348 0.687313 BFGS: 77 15:37:49 -434.467841 0.674698 BFGS: 78 15:37:49 -434.539507 0.662272 BFGS: 79 15:37:50 -434.608485 0.650033 BFGS: 80 15:37:50 -434.674913 0.637989 BFGS: 81 15:37:50 -434.738926 0.638083 BFGS: 82 15:37:51 -434.800662 0.725427 BFGS: 83 15:37:52 -434.860250 0.810543 BFGS: 84 15:37:53 -434.917823 0.897139 BFGS: 85 15:37:53 -434.973507 0.980645 BFGS: 86 15:37:54 -435.027433 1.066320 BFGS: 87 15:37:54 -435.079718 1.147702 BFGS: 88 15:37:54 -435.130491 1.232443 BFGS: 89 15:37:55 -435.179862 1.311103 BFGS: 90 15:37:55 -435.227956 1.395088 BFGS: 91 15:37:56 -435.274876 1.470251 BFGS: 92 15:37:56 -435.320740 1.553922 BFGS: 93 15:37:57 -435.365644 1.624526 BFGS: 94 15:37:57 -435.409703 1.708715 BFGS: 95 15:37:57 -435.452999 1.773270 BFGS: 96 15:37:58 -435.495645 1.859343 BFGS: 97 15:37:58 -435.537708 1.915794 BFGS: 98 15:37:58 -435.579303 2.005727 BFGS: 99 15:37:59 -435.620475 2.051519 BFGS: 100 15:37:59 -435.661344 2.147572 BFGS: 101 15:37:59 -435.701930 2.180440 BFGS: 102 15:37:59 -435.742360 2.283656 BFGS: 103 15:37:59 -435.782628 2.303980 BFGS: 104 15:37:59 -435.822868 2.411120 BFGS: 105 15:37:59 -435.863056 2.424761 BFGS: 106 15:38:00 -435.903324 2.527210 BFGS: 107 15:38:00 -435.943649 2.543244 BFGS: 108 15:38:00 -435.984143 2.632735 BFGS: 109 15:38:00 -436.024798 2.656315 BFGS: 110 15:38:00 -436.065698 2.730449 BFGS: 111 15:38:00 -436.106845 2.760951 BFGS: 112 15:38:00 -436.148301 2.821637 BFGS: 113 15:38:00 -436.190074 2.855932 BFGS: 114 15:38:01 -436.232207 2.906044 BFGS: 115 15:38:01 -436.274713 2.940986 BFGS: 116 15:38:01 -436.317620 2.982832 BFGS: 117 15:38:02 -436.360942 3.016005 BFGS: 118 15:38:02 -436.404698 3.051037 BFGS: 119 15:38:02 -436.448901 3.080757 BFGS: 120 15:38:02 -436.493564 3.109687 BFGS: 121 15:38:02 -436.538697 3.134805 BFGS: 122 15:38:02 -436.584308 3.157799 BFGS: 123 15:38:02 -436.630403 3.177482 BFGS: 124 15:38:02 -436.676987 3.194342 BFGS: 125 15:38:03 -436.724063 3.207897 BFGS: 126 15:38:03 -436.771633 3.218180 BFGS: 127 15:38:03 -436.819695 3.224931 BFGS: 128 15:38:03 -436.868246 3.228017 BFGS: 129 15:38:04 -436.917284 3.227222 BFGS: 130 15:38:04 -436.966801 3.222345 BFGS: 131 15:38:04 -437.016789 3.213152 BFGS: 132 15:38:04 -437.067237 3.199396 BFGS: 133 15:38:05 -437.118133 3.180807 BFGS: 134 15:38:05 -437.169460 3.157092 BFGS: 135 15:38:06 -437.221202 3.127939 BFGS: 136 15:38:06 -437.273338 3.093005 BFGS: 137 15:38:06 -437.325842 3.051926 BFGS: 138 15:38:07 -437.378688 3.004309 BFGS: 139 15:38:07 -437.431845 2.949734 BFGS: 140 15:38:07 -437.485277 2.887753 BFGS: 141 15:38:08 -437.538947 2.817891 BFGS: 142 15:38:09 -437.592810 2.739649 BFGS: 143 15:38:09 -437.646820 2.652501 BFGS: 144 15:38:09 -437.700923 2.555906 BFGS: 145 15:38:09 -437.755063 2.449306 BFGS: 146 15:38:09 -437.809178 2.332139 BFGS: 147 15:38:09 -437.863201 2.203850 BFGS: 148 15:38:09 -437.917062 2.063903 BFGS: 149 15:38:09 -437.970686 1.911805 BFGS: 150 15:38:10 -438.023994 1.747133 BFGS: 151 15:38:10 -438.076907 1.569568 BFGS: 152 15:38:10 -438.129343 1.378958 BFGS: 153 15:38:10 -438.181222 1.175411 BFGS: 154 15:38:11 -438.232466 0.959481 BFGS: 155 15:38:11 -438.283005 0.732650 BFGS: 156 15:38:12 -438.332781 0.736766 BFGS: 157 15:38:12 -438.381752 0.760739 BFGS: 158 15:38:13 -438.429907 0.788015 BFGS: 159 15:38:13 -438.477278 0.819279 BFGS: 160 15:38:14 -438.523967 0.855473 BFGS: 161 15:38:14 -438.570202 0.898165 BFGS: 162 15:38:14 -438.616440 1.156147 BFGS: 163 15:38:14 -438.663659 1.386679 BFGS: 164 15:38:15 -438.714306 1.545823 BFGS: 165 15:38:15 -438.766223 1.364257 BFGS: 166 15:38:15 -438.802429 1.256296 BFGS: 167 15:38:15 -438.833864 1.240090 BFGS: 168 15:38:15 -438.860902 1.210031 BFGS: 169 15:38:15 -438.885862 1.171164 BFGS: 170 15:38:16 -438.909149 1.125016 BFGS: 171 15:38:16 -438.930790 1.072224 BFGS: 172 15:38:16 -438.950718 1.013057 BFGS: 173 15:38:16 -438.968858 0.947398 BFGS: 174 15:38:16 -438.985157 0.874681 BFGS: 175 15:38:16 -438.999615 0.793611 BFGS: 176 15:38:16 -439.012325 0.701505 BFGS: 177 15:38:16 -439.023619 0.592141 BFGS: 178 15:38:16 -439.034641 0.445444 BFGS: 179 15:38:17 -439.044121 0.342481 BFGS: 180 15:38:17 -439.062803 0.627021 BFGS: 181 15:38:17 -439.073892 0.689481 BFGS: 182 15:38:17 -439.082014 0.654999 BFGS: 183 15:38:17 -439.088456 0.569758 BFGS: 184 15:38:17 -439.093544 0.450367 BFGS: 185 15:38:17 -439.097561 0.303720 BFGS: 186 15:38:17 -439.100844 0.141609 BFGS: 187 15:38:17 -439.103147 0.064946 BFGS: 188 15:38:17 -439.105350 0.034350 BFGS: 189 15:38:17 -439.106283 0.043488 BFGS: 190 15:38:17 -439.107002 0.063040 BFGS: 191 15:38:18 -439.107714 0.070521 BFGS: 192 15:38:18 -439.108317 0.042070 BFGS: 193 15:38:18 -439.108667 0.035140 BFGS: 194 15:38:18 -439.108897 0.086392 BFGS: 195 15:38:18 -439.109128 0.130922 BFGS: 196 15:38:18 -439.109360 0.150899 BFGS: 197 15:38:18 -439.109559 0.133967 BFGS: 198 15:38:18 -439.109753 0.088597 BFGS: 199 15:38:18 -439.110004 0.034607 BFGS: 200 15:38:18 -439.110323 0.068919 BFGS: 201 15:38:18 -439.110610 0.120142 BFGS: 202 15:38:18 -439.110780 0.109170 BFGS: 203 15:38:19 -439.110876 0.071384 BFGS: 204 15:38:19 -439.110982 0.027019 BFGS: 205 15:38:19 -439.111176 0.034448 BFGS: 206 15:38:19 -439.111558 0.101734 BFGS: 207 15:38:19 -439.112342 0.175247 BFGS: 208 15:38:19 -439.113537 0.218193 BFGS: 209 15:38:19 -439.114779 0.228121 BFGS: 210 15:38:19 -439.116072 0.224278 BFGS: 211 15:38:19 -439.117387 0.215024 BFGS: 212 15:38:19 -439.118702 0.204206 BFGS: 213 15:38:19 -439.120002 0.193674 BFGS: 214 15:38:19 -439.121281 0.184246 BFGS: 215 15:38:20 -439.122538 0.176223 BFGS: 216 15:38:20 -439.123775 0.169636 BFGS: 217 15:38:20 -439.124995 0.164399 BFGS: 218 15:38:20 -439.126200 0.160374 BFGS: 219 15:38:20 -439.127395 0.157414 BFGS: 220 15:38:20 -439.128581 0.155376 BFGS: 221 15:38:20 -439.129760 0.154132 BFGS: 222 15:38:21 -439.130934 0.153568 BFGS: 223 15:38:21 -439.132104 0.153587 BFGS: 224 15:38:21 -439.133271 0.154104 BFGS: 225 15:38:21 -439.134437 0.155047 BFGS: 226 15:38:21 -439.135602 0.156352 BFGS: 227 15:38:21 -439.136765 0.157968 BFGS: 228 15:38:21 -439.137928 0.159847 BFGS: 229 15:38:21 -439.139091 0.161949 BFGS: 230 15:38:22 -439.140254 0.164241 BFGS: 231 15:38:22 -439.141418 0.166692 BFGS: 232 15:38:22 -439.142582 0.169276 BFGS: 233 15:38:22 -439.143746 0.171971 BFGS: 234 15:38:22 -439.144912 0.174756 BFGS: 235 15:38:22 -439.146079 0.177615 BFGS: 236 15:38:22 -439.147246 0.180533 BFGS: 237 15:38:22 -439.148415 0.183496 BFGS: 238 15:38:23 -439.149586 0.186494 BFGS: 239 15:38:23 -439.150758 0.189516 BFGS: 240 15:38:23 -439.151932 0.192553 BFGS: 241 15:38:23 -439.153108 0.195599 BFGS: 242 15:38:23 -439.154286 0.198647 BFGS: 243 15:38:23 -439.155466 0.201690 BFGS: 244 15:38:23 -439.156648 0.204725 BFGS: 245 15:38:23 -439.157832 0.207747 BFGS: 246 15:38:23 -439.159019 0.210752 BFGS: 247 15:38:23 -439.160208 0.213738 BFGS: 248 15:38:24 -439.161400 0.216701 BFGS: 249 15:38:24 -439.162594 0.219640 BFGS: 250 15:38:24 -439.163791 0.222553 BFGS: 251 15:38:24 -439.164990 0.225437 BFGS: 252 15:38:24 -439.166193 0.228293 BFGS: 253 15:38:24 -439.167397 0.231117 BFGS: 254 15:38:24 -439.168605 0.233911 BFGS: 255 15:38:24 -439.169815 0.236672 BFGS: 256 15:38:24 -439.171028 0.239400 BFGS: 257 15:38:25 -439.172244 0.242095 BFGS: 258 15:38:25 -439.173463 0.244756 BFGS: 259 15:38:25 -439.174684 0.247383 BFGS: 260 15:38:25 -439.175908 0.249976 BFGS: 261 15:38:25 -439.177134 0.252534 BFGS: 262 15:38:25 -439.178364 0.255058 BFGS: 263 15:38:25 -439.179596 0.257547 BFGS: 264 15:38:25 -439.180830 0.260002 BFGS: 265 15:38:26 -439.182067 0.262421 BFGS: 266 15:38:26 -439.183307 0.264807 BFGS: 267 15:38:27 -439.184549 0.267157 BFGS: 268 15:38:27 -439.185793 0.269474 BFGS: 269 15:38:27 -439.187040 0.271756 BFGS: 270 15:38:28 -439.188289 0.274004 BFGS: 271 15:38:28 -439.189541 0.276218 BFGS: 272 15:38:28 -439.190794 0.278398 BFGS: 273 15:38:28 -439.192050 0.280544 BFGS: 274 15:38:28 -439.193308 0.282657 BFGS: 275 15:38:28 -439.194568 0.284736 BFGS: 276 15:38:28 -439.195830 0.286782 BFGS: 277 15:38:28 -439.197094 0.288795 BFGS: 278 15:38:29 -439.198360 0.290776 BFGS: 279 15:38:29 -439.199627 0.292723 BFGS: 280 15:38:29 -439.200896 0.294638 BFGS: 281 15:38:29 -439.202167 0.296521 BFGS: 282 15:38:29 -439.203440 0.298372 BFGS: 283 15:38:29 -439.204714 0.300190 BFGS: 284 15:38:29 -439.205990 0.301977 BFGS: 285 15:38:29 -439.207266 0.303732 BFGS: 286 15:38:29 -439.208545 0.305456 BFGS: 287 15:38:29 -439.209824 0.307148 BFGS: 288 15:38:30 -439.211105 0.308809 BFGS: 289 15:38:30 -439.212387 0.310439 BFGS: 290 15:38:30 -439.213670 0.312039 BFGS: 291 15:38:30 -439.214954 0.313608 BFGS: 292 15:38:30 -439.216238 0.315146 BFGS: 293 15:38:30 -439.217524 0.316654 BFGS: 294 15:38:31 -439.218810 0.318131 BFGS: 295 15:38:31 -439.220098 0.319579 BFGS: 296 15:38:31 -439.221385 0.320997 BFGS: 297 15:38:31 -439.222674 0.322385 BFGS: 298 15:38:31 -439.223962 0.323743 BFGS: 299 15:38:31 -439.225252 0.325072 BFGS: 300 15:38:31 -439.226541 0.326372 BFGS: 301 15:38:31 -439.227831 0.327642 BFGS: 302 15:38:31 -439.229121 0.328883 BFGS: 303 15:38:32 -439.230411 0.330096 BFGS: 304 15:38:32 -439.231702 0.331279 BFGS: 305 15:38:32 -439.232992 0.332434 BFGS: 306 15:38:32 -439.234282 0.333560 BFGS: 307 15:38:32 -439.235572 0.334658 BFGS: 308 15:38:33 -439.236862 0.335726 BFGS: 309 15:38:33 -439.238152 0.336768 BFGS: 310 15:38:33 -439.239441 0.337779 BFGS: 311 15:38:33 -439.240730 0.338767 BFGS: 312 15:38:34 -439.242019 0.339718 BFGS: 313 15:38:34 -439.243306 0.340658 BFGS: 314 15:38:34 -439.244594 0.341538 BFGS: 315 15:38:34 -439.245880 0.342451 BFGS: 316 15:38:35 -439.247166 0.343222 BFGS: 317 15:38:35 -439.248451 0.344184 BFGS: 318 15:38:35 -439.249736 0.344695 BFGS: 319 15:38:36 -439.251019 0.346010 BFGS: 320 15:38:36 -439.252301 0.345652 BFGS: 321 15:38:36 -439.253581 0.348549 BFGS: 322 15:38:37 -439.254864 0.344932 BFGS: 323 15:38:37 -439.256138 0.353596 BFGS: 324 15:38:38 -439.257421 0.342783 BFGS: 325 15:38:38 -439.258690 0.354485 BFGS: 326 15:38:38 -439.259967 0.348661 BFGS: 327 15:38:39 -439.261236 0.353068 BFGS: 328 15:38:39 -439.262508 0.352046 BFGS: 329 15:38:39 -439.263776 0.353754 BFGS: 330 15:38:39 -439.265043 0.353995 BFGS: 331 15:38:40 -439.266308 0.354959 BFGS: 332 15:38:40 -439.267572 0.355486 BFGS: 333 15:38:41 -439.268833 0.356205 BFGS: 334 15:38:41 -439.270093 0.356771 BFGS: 335 15:38:42 -439.271351 0.357377 BFGS: 336 15:38:42 -439.272607 0.357914 BFGS: 337 15:38:42 -439.273861 0.358445 BFGS: 338 15:38:42 -439.275112 0.358933 BFGS: 339 15:38:43 -439.276362 0.359401 BFGS: 340 15:38:43 -439.277609 0.359835 BFGS: 341 15:38:43 -439.278854 0.360244 BFGS: 342 15:38:43 -439.280096 0.360622 BFGS: 343 15:38:43 -439.281336 0.360974 BFGS: 344 15:38:43 -439.282573 0.361296 BFGS: 345 15:38:43 -439.283808 0.361590 BFGS: 346 15:38:43 -439.285041 0.361856 BFGS: 347 15:38:44 -439.286270 0.362094 BFGS: 348 15:38:44 -439.287497 0.362303 BFGS: 349 15:38:44 -439.288721 0.362485 BFGS: 350 15:38:44 -439.289942 0.362638 BFGS: 351 15:38:44 -439.291160 0.362763 BFGS: 352 15:38:44 -439.292376 0.362859 BFGS: 353 15:38:44 -439.293588 0.362928 BFGS: 354 15:38:44 -439.294797 0.362968 BFGS: 355 15:38:44 -439.296003 0.362980 BFGS: 356 15:38:45 -439.297205 0.362964 BFGS: 357 15:38:45 -439.298405 0.362919 BFGS: 358 15:38:45 -439.299601 0.362846 BFGS: 359 15:38:45 -439.300793 0.362745 BFGS: 360 15:38:45 -439.301982 0.362615 BFGS: 361 15:38:45 -439.303168 0.362457 BFGS: 362 15:38:45 -439.304350 0.362271 BFGS: 363 15:38:45 -439.305528 0.362056 BFGS: 364 15:38:45 -439.306702 0.361812 BFGS: 365 15:38:46 -439.307873 0.361541 BFGS: 366 15:38:46 -439.309040 0.361240 BFGS: 367 15:38:46 -439.310203 0.360911 BFGS: 368 15:38:46 -439.311361 0.360553 BFGS: 369 15:38:46 -439.312516 0.360166 BFGS: 370 15:38:46 -439.313667 0.359751 BFGS: 371 15:38:46 -439.314814 0.359307 BFGS: 372 15:38:46 -439.315956 0.358834 BFGS: 373 15:38:46 -439.317094 0.358332 BFGS: 374 15:38:46 -439.318227 0.357801 BFGS: 375 15:38:47 -439.319357 0.357241 BFGS: 376 15:38:47 -439.320481 0.356652 BFGS: 377 15:38:47 -439.321602 0.356033 BFGS: 378 15:38:47 -439.322717 0.355386 BFGS: 379 15:38:47 -439.323828 0.354709 BFGS: 380 15:38:47 -439.324934 0.354003 BFGS: 381 15:38:47 -439.326036 0.353268 BFGS: 382 15:38:47 -439.327132 0.352503 BFGS: 383 15:38:47 -439.328224 0.351708 BFGS: 384 15:38:47 -439.329310 0.350884 BFGS: 385 15:38:47 -439.330392 0.350030 BFGS: 386 15:38:47 -439.331468 0.349146 BFGS: 387 15:38:47 -439.332539 0.348233 BFGS: 388 15:38:47 -439.333605 0.347289 BFGS: 389 15:38:47 -439.334666 0.346316 BFGS: 390 15:38:47 -439.335721 0.345312 BFGS: 391 15:38:47 -439.336771 0.344279 BFGS: 392 15:38:48 -439.337815 0.343215 BFGS: 393 15:38:48 -439.338853 0.342121 BFGS: 394 15:38:48 -439.339886 0.340996 BFGS: 395 15:38:48 -439.340914 0.339841 BFGS: 396 15:38:48 -439.341935 0.338656 BFGS: 397 15:38:48 -439.342951 0.337440 BFGS: 398 15:38:48 -439.343960 0.336193 BFGS: 399 15:38:48 -439.344964 0.334915 BFGS: 400 15:38:48 -439.345962 0.333606 BFGS: 401 15:38:48 -439.346953 0.332267 BFGS: 402 15:38:48 -439.347939 0.330896 BFGS: 403 15:38:48 -439.348918 0.329494 BFGS: 404 15:38:48 -439.349890 0.328060 BFGS: 405 15:38:48 -439.350857 0.326596 BFGS: 406 15:38:48 -439.351816 0.325099 BFGS: 407 15:38:49 -439.352770 0.323572 BFGS: 408 15:38:49 -439.353716 0.322012 BFGS: 409 15:38:49 -439.354656 0.320421 BFGS: 410 15:38:49 -439.355590 0.318796 BFGS: 411 15:38:49 -439.356516 0.317143 BFGS: 412 15:38:49 -439.357435 0.315453 BFGS: 413 15:38:49 -439.358348 0.313737 BFGS: 414 15:38:49 -439.359254 0.311979 BFGS: 415 15:38:49 -439.360152 0.310204 BFGS: 416 15:38:49 -439.361043 0.308372 BFGS: 417 15:38:49 -439.361927 0.306545 BFGS: 418 15:38:49 -439.362804 0.304626 BFGS: 419 15:38:49 -439.363673 0.302765 BFGS: 420 15:38:50 -439.364535 0.300731 BFGS: 421 15:38:50 -439.365389 0.298883 BFGS: 422 15:38:50 -439.366236 0.296654 BFGS: 423 15:38:50 -439.367074 0.294946 BFGS: 424 15:38:50 -439.367906 0.292314 BFGS: 425 15:38:50 -439.368728 0.291088 BFGS: 426 15:38:50 -439.369544 0.287484 BFGS: 427 15:38:50 -439.370350 0.287680 BFGS: 428 15:38:50 -439.371152 0.281590 BFGS: 429 15:38:50 -439.371939 0.285490 BFGS: 430 15:38:50 -439.372727 0.274204 BFGS: 431 15:38:50 -439.373495 0.283221 BFGS: 432 15:38:50 -439.374267 0.270054 BFGS: 433 15:38:50 -439.375019 0.276307 BFGS: 434 15:38:50 -439.375771 0.268436 BFGS: 435 15:38:50 -439.376509 0.269766 BFGS: 436 15:38:51 -439.377242 0.265257 BFGS: 437 15:38:51 -439.377964 0.264314 BFGS: 438 15:38:51 -439.378678 0.261075 BFGS: 439 15:38:51 -439.379383 0.259213 BFGS: 440 15:38:51 -439.380079 0.256404 BFGS: 441 15:38:51 -439.380765 0.254135 BFGS: 442 15:38:51 -439.381443 0.251442 BFGS: 443 15:38:51 -439.382111 0.248957 BFGS: 444 15:38:51 -439.382771 0.246261 BFGS: 445 15:38:51 -439.383420 0.243634 BFGS: 446 15:38:51 -439.384061 0.240886 BFGS: 447 15:38:51 -439.384691 0.238147 BFGS: 448 15:38:51 -439.385312 0.235325 BFGS: 449 15:38:52 -439.385924 0.232486 BFGS: 450 15:38:52 -439.386525 0.229581 BFGS: 451 15:38:52 -439.387117 0.226645 BFGS: 452 15:38:52 -439.387698 0.223653 BFGS: 453 15:38:52 -439.388270 0.220621 BFGS: 454 15:38:52 -439.388831 0.217537 BFGS: 455 15:38:53 -439.389383 0.214409 BFGS: 456 15:38:53 -439.389923 0.211230 BFGS: 457 15:38:53 -439.390454 0.208004 BFGS: 458 15:38:53 -439.390974 0.204728 BFGS: 459 15:38:53 -439.391483 0.201403 BFGS: 460 15:38:53 -439.391982 0.198026 BFGS: 461 15:38:53 -439.392470 0.194598 BFGS: 462 15:38:53 -439.392947 0.191118 BFGS: 463 15:38:53 -439.393413 0.187586 BFGS: 464 15:38:53 -439.393869 0.184000 BFGS: 465 15:38:53 -439.394313 0.180359 BFGS: 466 15:38:54 -439.394745 0.176662 BFGS: 467 15:38:54 -439.395167 0.172909 BFGS: 468 15:38:54 -439.395577 0.169098 BFGS: 469 15:38:54 -439.395976 0.165228 BFGS: 470 15:38:54 -439.396363 0.161297 BFGS: 471 15:38:54 -439.396738 0.157306 BFGS: 472 15:38:54 -439.397102 0.153250 BFGS: 473 15:38:54 -439.397454 0.149130 BFGS: 474 15:38:54 -439.397794 0.144944 BFGS: 475 15:38:54 -439.398121 0.140689 BFGS: 476 15:38:54 -439.398437 0.136363 BFGS: 477 15:38:54 -439.398740 0.131964 BFGS: 478 15:38:54 -439.399031 0.127489 BFGS: 479 15:38:54 -439.399310 0.122937 BFGS: 480 15:38:55 -439.399576 0.118302 BFGS: 481 15:38:55 -439.399829 0.113583 BFGS: 482 15:38:55 -439.400070 0.108774 BFGS: 483 15:38:55 -439.400297 0.103872 BFGS: 484 15:38:55 -439.400512 0.098871 BFGS: 485 15:38:55 -439.400713 0.093766 BFGS: 486 15:38:55 -439.400902 0.088549 BFGS: 487 15:38:55 -439.401077 0.083213 BFGS: 488 15:38:55 -439.401238 0.077748 BFGS: 489 15:38:55 -439.401386 0.072143 BFGS: 490 15:38:55 -439.401520 0.066384 BFGS: 491 15:38:55 -439.401640 0.060454 BFGS: 492 15:38:55 -439.401747 0.054330 BFGS: 493 15:38:55 -439.401839 0.047983 BFGS: 494 15:38:55 -439.401917 0.041373 BFGS: 495 15:38:55 -439.401980 0.034440 BFGS: 496 15:38:56 -439.402028 0.027087 BFGS: 497 15:38:56 -439.402061 0.019143 BFGS: 498 15:38:56 -439.402079 0.010186 BFGS: 499 15:38:56 -439.402083 0.004089 BFGS: 500 15:38:56 -439.402085 0.002299 BFGS: 501 15:38:56 -439.402090 0.005495 BFGS: 502 15:38:56 -439.402092 0.003851 BFGS: 503 15:38:56 -439.402093 0.009132 BFGS: 504 15:38:56 -439.402094 0.002086 BFGS: 505 15:38:56 -439.402094 0.002038 BFGS: 506 15:38:56 -439.402095 0.001816 BFGS: 507 15:38:56 -439.402096 0.001424 BFGS: 508 15:38:56 -439.402096 0.001126 BFGS: 509 15:38:56 -439.402097 0.001455 BFGS: 510 15:38:56 -439.402097 0.001586 BFGS: 511 15:38:56 -439.402098 0.001301 BFGS: 512 15:38:57 -439.402098 0.000413 BFGS: 513 15:38:57 -439.402098 0.000122 BFGS: 514 15:38:57 -439.402098 0.000106 BFGS: 515 15:38:57 -439.402098 0.000037 BFGS: 516 15:38:57 -439.402098 0.000024 BFGS: 517 15:38:57 -439.402098 0.000019 BFGS: 518 15:38:57 -439.402098 0.000011 BFGS: 519 15:38:57 -439.402098 0.000003 BFGS: 520 15:38:57 -439.402098 0.000003 BFGS: 521 15:38:57 -439.402098 0.000003 BFGS: 522 15:38:57 -439.402098 0.000003 BFGS: 523 15:38:57 -439.402098 0.000001 BFGS: 524 15:38:57 -439.402098 0.000000 BFGS: 525 15:38:57 -439.402098 0.000000 BFGS: 526 15:38:57 -439.402098 0.000000 BFGS: 527 15:38:57 -439.402098 0.000000 BFGS: 528 15:38:57 -439.402098 0.000000 Minimization converged after 528 steps. Maximum force component: 5.814388813671463e-09 eV/Angstrom Maximum stress component: 2.057543227967142e-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] [1.00000000e+00 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([[17.93679526358831, 1.0398411409628903e-16, 2.1345988168501917e-37], [-8.968397631794154, 15.533720360747697, -3.350944227024901e-36], [1.749137404614863e-36, 1.0064953970911778e-35, 16.546954049148177]]) forces = [[-1.42954539e-09 -4.16213777e-10 2.67618913e-09] [ 1.07522440e-09 -1.02991573e-09 2.67618913e-09] [ 3.54320990e-10 1.44612951e-09 2.67618913e-09] [ 1.42954539e-09 4.16213777e-10 2.67618913e-09] [-1.07522440e-09 1.02991573e-09 2.67618913e-09] [-3.54320990e-10 -1.44612951e-09 2.67618913e-09] [ 3.54320990e-10 -1.44612951e-09 -2.67618913e-09] [-1.42954539e-09 4.16213777e-10 -2.67618913e-09] [ 1.07522440e-09 1.02991573e-09 -2.67618913e-09] [-3.54320990e-10 1.44612951e-09 -2.67618913e-09] [ 1.42954539e-09 -4.16213777e-10 -2.67618913e-09] [-1.07522440e-09 -1.02991573e-09 -2.67618913e-09] [ 9.33975712e-10 1.67855191e-09 6.25118488e-10] [-1.92065646e-09 -3.04292641e-11 6.25118488e-10] [ 9.86680743e-10 -1.64812265e-09 6.25118488e-10] [-9.33975712e-10 -1.67855191e-09 6.25118488e-10] [ 1.92065646e-09 3.04292641e-11 6.25118488e-10] [-9.86680743e-10 1.64812265e-09 6.25118488e-10] [ 9.86680743e-10 1.64812265e-09 -6.25118488e-10] [ 9.33975712e-10 -1.67855191e-09 -6.25118488e-10] [-1.92065646e-09 3.04292641e-11 -6.25118488e-10] [-9.86680743e-10 -1.64812265e-09 -6.25118488e-10] [-9.33975712e-10 1.67855191e-09 -6.25118488e-10] [ 1.92065646e-09 -3.04292641e-11 -6.25118488e-10] [ 2.64412515e-09 -6.32537508e-10 -9.43622680e-10] [-7.74269023e-10 2.60614830e-09 -9.43622680e-10] [-1.86985612e-09 -1.97361079e-09 -9.43622680e-10] [-2.64412515e-09 6.32537508e-10 -9.43622680e-10] [ 7.74269023e-10 -2.60614830e-09 -9.43622680e-10] [ 1.86985612e-09 1.97361079e-09 -9.43622680e-10] [-1.86985612e-09 1.97361079e-09 9.43622680e-10] [ 2.64412515e-09 6.32537508e-10 9.43622680e-10] [-7.74269023e-10 -2.60614830e-09 9.43622680e-10] [ 1.86985612e-09 -1.97361079e-09 9.43622680e-10] [-2.64412515e-09 -6.32537508e-10 9.43622680e-10] [ 7.74269023e-10 2.60614830e-09 9.43622680e-10] [-4.29670111e-09 -4.18667300e-09 2.56587896e-09] [ 5.77411573e-09 -1.62771582e-09 2.56587896e-09] [-1.47741461e-09 5.81438881e-09 2.56587896e-09] [ 4.29670111e-09 4.18667300e-09 2.56587896e-09] [-5.77411573e-09 1.62771582e-09 2.56587896e-09] [ 1.47741461e-09 -5.81438881e-09 2.56587896e-09] [-1.47741461e-09 -5.81438881e-09 -2.56587896e-09] [-4.29670111e-09 4.18667300e-09 -2.56587896e-09] [ 5.77411573e-09 1.62771582e-09 -2.56587896e-09] [ 1.47741461e-09 5.81438881e-09 -2.56587896e-09] [ 4.29670111e-09 -4.18667300e-09 -2.56587896e-09] [-5.77411573e-09 -1.62771582e-09 -2.56587896e-09] [-1.60900755e-09 -9.32782152e-27 1.95798677e-29] [ 8.04503776e-10 -1.39344142e-09 3.00594085e-46] [ 8.04503776e-10 1.39344142e-09 -2.81445818e-46] [ 1.60900755e-09 9.34824476e-27 6.79856518e-30] [-8.04503776e-10 1.39344142e-09 6.96173075e-29] [-8.04503776e-10 -1.39344142e-09 -8.70216343e-30] [ 2.03770539e-25 1.33196834e-09 3.48086537e-29] [-1.15351842e-09 -6.65984168e-10 1.74043269e-28] [ 1.15351842e-09 -6.65984168e-10 1.39234615e-28] [ 2.80571066e-26 -1.33196834e-09 -6.09151440e-29] [ 1.15351842e-09 6.65984168e-10 6.96173075e-29] [-1.15351842e-09 6.65984168e-10 3.48086537e-29] [ 1.92772678e-09 -3.64427099e-09 8.23446292e-10] [ 2.19216787e-09 3.49159585e-09 8.23446292e-10] [-4.11989464e-09 1.52675134e-10 8.23446292e-10] [-1.92772678e-09 3.64427099e-09 8.23446292e-10] [-2.19216787e-09 -3.49159585e-09 8.23446292e-10] [ 4.11989464e-09 -1.52675134e-10 8.23446292e-10] [-4.11989464e-09 -1.52675134e-10 -8.23446292e-10] [ 1.92772678e-09 3.64427099e-09 -8.23446292e-10] [ 2.19216787e-09 -3.49159585e-09 -8.23446292e-10] [ 4.11989464e-09 1.52675134e-10 -8.23446292e-10] [-1.92772678e-09 -3.64427099e-09 -8.23446292e-10] [-2.19216787e-09 3.49159585e-09 -8.23446292e-10]] stress = [-2.05754323e-11 -2.05754323e-11 -1.10930780e-11 -6.54735078e-32 2.18952885e-47 2.79093302e-27] energy per atom = -6.102806913775031 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0