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 09:17:34 -385.803830 10.221883 BFGS: 1 09:17:34 -394.082894 4.577530 BFGS: 2 09:17:34 -399.716113 3.380312 BFGS: 3 09:17:34 -402.339156 2.400468 BFGS: 4 09:17:34 -404.591588 2.577678 BFGS: 5 09:17:34 -405.210452 6.143481 BFGS: 6 09:17:34 -406.461578 4.180159 BFGS: 7 09:17:34 -407.489372 4.072246 BFGS: 8 09:17:34 -408.434865 4.066754 BFGS: 9 09:17:35 -409.396865 4.070697 BFGS: 10 09:17:35 -410.377148 4.060046 BFGS: 11 09:17:35 -411.375165 4.023694 BFGS: 12 09:17:35 -412.384875 3.991751 BFGS: 13 09:17:35 -413.396834 3.961789 BFGS: 14 09:17:35 -414.389673 3.819812 BFGS: 15 09:17:35 -415.324824 3.770602 BFGS: 16 09:17:35 -416.269764 3.599523 BFGS: 17 09:17:35 -415.484339 21.575062 BFGS: 18 09:17:35 -417.520939 7.338608 BFGS: 19 09:17:35 -418.212786 5.057236 BFGS: 20 09:17:35 -418.778938 4.753531 BFGS: 21 09:17:35 -419.319760 4.378600 BFGS: 22 09:17:35 -419.849961 4.114892 BFGS: 23 09:17:35 -420.370561 3.882398 BFGS: 24 09:17:35 -420.883661 3.669837 BFGS: 25 09:17:35 -421.389908 3.472520 BFGS: 26 09:17:35 -421.889303 3.287310 BFGS: 27 09:17:35 -422.381579 3.112855 BFGS: 28 09:17:35 -422.866282 2.947848 BFGS: 29 09:17:35 -423.342900 2.791608 BFGS: 30 09:17:35 -423.810882 2.643398 BFGS: 31 09:17:35 -424.269687 2.502740 BFGS: 32 09:17:35 -424.718792 2.502751 BFGS: 33 09:17:35 -425.157715 2.654563 BFGS: 34 09:17:35 -425.586015 2.783815 BFGS: 35 09:17:35 -426.003303 2.890721 BFGS: 36 09:17:35 -426.409241 2.975837 BFGS: 37 09:17:35 -426.803549 3.039993 BFGS: 38 09:17:36 -427.186000 3.084205 BFGS: 39 09:17:36 -427.556420 3.109621 BFGS: 40 09:17:36 -427.914691 3.117472 BFGS: 41 09:17:36 -428.260744 3.109031 BFGS: 42 09:17:36 -428.594559 3.085583 BFGS: 43 09:17:36 -428.916161 3.048398 BFGS: 44 09:17:36 -429.225618 2.998713 BFGS: 45 09:17:36 -429.523038 2.937718 BFGS: 46 09:17:36 -429.808565 2.866547 BFGS: 47 09:17:36 -430.082373 2.786267 BFGS: 48 09:17:36 -430.344670 2.697879 BFGS: 49 09:17:36 -430.595686 2.602315 BFGS: 50 09:17:36 -430.835675 2.500436 BFGS: 51 09:17:36 -431.064912 2.393037 BFGS: 52 09:17:36 -431.283687 2.280850 BFGS: 53 09:17:36 -431.492303 2.164543 BFGS: 54 09:17:36 -431.691078 2.044728 BFGS: 55 09:17:36 -431.880462 1.921978 BFGS: 56 09:17:36 -432.059189 1.763458 BFGS: 57 09:17:37 -432.228553 1.643331 BFGS: 58 09:17:37 -432.389934 1.522841 BFGS: 59 09:17:37 -432.544165 1.417653 BFGS: 60 09:17:37 -432.691848 1.311274 BFGS: 61 09:17:37 -432.833423 1.212210 BFGS: 62 09:17:37 -432.969257 1.112212 BFGS: 63 09:17:37 -433.099644 1.016368 BFGS: 64 09:17:37 -433.224848 0.919894 BFGS: 65 09:17:37 -433.345098 0.835955 BFGS: 66 09:17:37 -433.460606 0.821957 BFGS: 67 09:17:37 -433.571564 0.807991 BFGS: 68 09:17:37 -433.678156 0.794091 BFGS: 69 09:17:37 -433.780555 0.780273 BFGS: 70 09:17:37 -433.878927 0.766564 BFGS: 71 09:17:37 -433.973434 0.752973 BFGS: 72 09:17:37 -434.064231 0.739523 BFGS: 73 09:17:37 -434.151472 0.726220 BFGS: 74 09:17:37 -434.235307 0.713081 BFGS: 75 09:17:37 -434.315884 0.700107 BFGS: 76 09:17:37 -434.393348 0.687313 BFGS: 77 09:17:38 -434.467841 0.674698 BFGS: 78 09:17:38 -434.539507 0.662272 BFGS: 79 09:17:38 -434.608485 0.650033 BFGS: 80 09:17:38 -434.674913 0.637989 BFGS: 81 09:17:38 -434.738926 0.638083 BFGS: 82 09:17:38 -434.800662 0.725427 BFGS: 83 09:17:39 -434.860250 0.810543 BFGS: 84 09:17:39 -434.917823 0.897139 BFGS: 85 09:17:39 -434.973507 0.980645 BFGS: 86 09:17:39 -435.027433 1.066320 BFGS: 87 09:17:39 -435.079718 1.147702 BFGS: 88 09:17:39 -435.130491 1.232443 BFGS: 89 09:17:39 -435.179862 1.311103 BFGS: 90 09:17:39 -435.227956 1.395088 BFGS: 91 09:17:39 -435.274876 1.470251 BFGS: 92 09:17:39 -435.320740 1.553922 BFGS: 93 09:17:39 -435.365644 1.624526 BFGS: 94 09:17:39 -435.409703 1.708715 BFGS: 95 09:17:39 -435.452999 1.773270 BFGS: 96 09:17:39 -435.495645 1.859343 BFGS: 97 09:17:40 -435.537708 1.915794 BFGS: 98 09:17:40 -435.579303 2.005727 BFGS: 99 09:17:40 -435.620475 2.051519 BFGS: 100 09:17:40 -435.661344 2.147572 BFGS: 101 09:17:40 -435.701930 2.180440 BFGS: 102 09:17:40 -435.742360 2.283656 BFGS: 103 09:17:40 -435.782628 2.303980 BFGS: 104 09:17:40 -435.822868 2.411120 BFGS: 105 09:17:40 -435.863056 2.424761 BFGS: 106 09:17:40 -435.903324 2.527210 BFGS: 107 09:17:40 -435.943649 2.543244 BFGS: 108 09:17:40 -435.984143 2.632735 BFGS: 109 09:17:40 -436.024798 2.656315 BFGS: 110 09:17:40 -436.065698 2.730449 BFGS: 111 09:17:40 -436.106845 2.760951 BFGS: 112 09:17:41 -436.148301 2.821637 BFGS: 113 09:17:41 -436.190074 2.855932 BFGS: 114 09:17:41 -436.232207 2.906044 BFGS: 115 09:17:41 -436.274713 2.940986 BFGS: 116 09:17:41 -436.317620 2.982832 BFGS: 117 09:17:41 -436.360942 3.016005 BFGS: 118 09:17:41 -436.404698 3.051037 BFGS: 119 09:17:41 -436.448901 3.080757 BFGS: 120 09:17:41 -436.493564 3.109687 BFGS: 121 09:17:41 -436.538697 3.134805 BFGS: 122 09:17:41 -436.584308 3.157799 BFGS: 123 09:17:41 -436.630403 3.177482 BFGS: 124 09:17:41 -436.676987 3.194342 BFGS: 125 09:17:41 -436.724063 3.207897 BFGS: 126 09:17:41 -436.771633 3.218180 BFGS: 127 09:17:41 -436.819695 3.224931 BFGS: 128 09:17:41 -436.868246 3.228017 BFGS: 129 09:17:41 -436.917284 3.227222 BFGS: 130 09:17:42 -436.966801 3.222345 BFGS: 131 09:17:42 -437.016789 3.213152 BFGS: 132 09:17:42 -437.067237 3.199396 BFGS: 133 09:17:42 -437.118133 3.180807 BFGS: 134 09:17:42 -437.169460 3.157092 BFGS: 135 09:17:42 -437.221202 3.127939 BFGS: 136 09:17:42 -437.273338 3.093005 BFGS: 137 09:17:42 -437.325842 3.051926 BFGS: 138 09:17:42 -437.378688 3.004309 BFGS: 139 09:17:42 -437.431845 2.949734 BFGS: 140 09:17:42 -437.485277 2.887753 BFGS: 141 09:17:42 -437.538947 2.817891 BFGS: 142 09:17:42 -437.592810 2.739649 BFGS: 143 09:17:42 -437.646820 2.652501 BFGS: 144 09:17:42 -437.700923 2.555906 BFGS: 145 09:17:42 -437.755063 2.449306 BFGS: 146 09:17:42 -437.809178 2.332139 BFGS: 147 09:17:42 -437.863201 2.203850 BFGS: 148 09:17:42 -437.917062 2.063903 BFGS: 149 09:17:42 -437.970686 1.911805 BFGS: 150 09:17:42 -438.023994 1.747133 BFGS: 151 09:17:43 -438.076907 1.569568 BFGS: 152 09:17:43 -438.129343 1.378958 BFGS: 153 09:17:43 -438.181222 1.175411 BFGS: 154 09:17:43 -438.232466 0.959481 BFGS: 155 09:17:43 -438.283005 0.732650 BFGS: 156 09:17:43 -438.332781 0.736766 BFGS: 157 09:17:43 -438.381752 0.760739 BFGS: 158 09:17:43 -438.429907 0.788015 BFGS: 159 09:17:43 -438.477278 0.819279 BFGS: 160 09:17:43 -438.523967 0.855473 BFGS: 161 09:17:43 -438.570202 0.898165 BFGS: 162 09:17:43 -438.616440 1.156147 BFGS: 163 09:17:43 -438.663659 1.386679 BFGS: 164 09:17:43 -438.714306 1.545823 BFGS: 165 09:17:43 -438.766223 1.364257 BFGS: 166 09:17:43 -438.802429 1.256296 BFGS: 167 09:17:43 -438.833864 1.240090 BFGS: 168 09:17:43 -438.860902 1.210031 BFGS: 169 09:17:43 -438.885862 1.171164 BFGS: 170 09:17:43 -438.909149 1.125016 BFGS: 171 09:17:44 -438.930790 1.072224 BFGS: 172 09:17:44 -438.950718 1.013057 BFGS: 173 09:17:44 -438.968858 0.947398 BFGS: 174 09:17:44 -438.985157 0.874681 BFGS: 175 09:17:44 -438.999615 0.793611 BFGS: 176 09:17:44 -439.012325 0.701505 BFGS: 177 09:17:44 -439.023619 0.592141 BFGS: 178 09:17:44 -439.034641 0.445444 BFGS: 179 09:17:44 -439.044121 0.342481 BFGS: 180 09:17:44 -439.062803 0.627021 BFGS: 181 09:17:44 -439.073892 0.689481 BFGS: 182 09:17:44 -439.082014 0.654999 BFGS: 183 09:17:44 -439.088456 0.569758 BFGS: 184 09:17:44 -439.093544 0.450367 BFGS: 185 09:17:44 -439.097561 0.303720 BFGS: 186 09:17:44 -439.100844 0.141609 BFGS: 187 09:17:44 -439.103147 0.064946 BFGS: 188 09:17:44 -439.105350 0.034350 BFGS: 189 09:17:44 -439.106283 0.043488 BFGS: 190 09:17:44 -439.107002 0.063040 BFGS: 191 09:17:44 -439.107714 0.070521 BFGS: 192 09:17:44 -439.108317 0.042070 BFGS: 193 09:17:44 -439.108667 0.035140 BFGS: 194 09:17:44 -439.108897 0.086392 BFGS: 195 09:17:44 -439.109128 0.130922 BFGS: 196 09:17:45 -439.109360 0.150899 BFGS: 197 09:17:45 -439.109559 0.133967 BFGS: 198 09:17:45 -439.109753 0.088597 BFGS: 199 09:17:45 -439.110004 0.034607 BFGS: 200 09:17:45 -439.110323 0.068919 BFGS: 201 09:17:45 -439.110610 0.120142 BFGS: 202 09:17:45 -439.110780 0.109170 BFGS: 203 09:17:45 -439.110876 0.071384 BFGS: 204 09:17:45 -439.110982 0.027019 BFGS: 205 09:17:45 -439.111176 0.034448 BFGS: 206 09:17:45 -439.111558 0.101734 BFGS: 207 09:17:45 -439.112342 0.175247 BFGS: 208 09:17:45 -439.113537 0.218193 BFGS: 209 09:17:45 -439.114779 0.228121 BFGS: 210 09:17:46 -439.116072 0.224278 BFGS: 211 09:17:46 -439.117387 0.215024 BFGS: 212 09:17:46 -439.118702 0.204206 BFGS: 213 09:17:46 -439.120002 0.193674 BFGS: 214 09:17:46 -439.121281 0.184246 BFGS: 215 09:17:46 -439.122538 0.176223 BFGS: 216 09:17:46 -439.123775 0.169636 BFGS: 217 09:17:46 -439.124995 0.164399 BFGS: 218 09:17:46 -439.126200 0.160374 BFGS: 219 09:17:46 -439.127395 0.157414 BFGS: 220 09:17:46 -439.128581 0.155376 BFGS: 221 09:17:46 -439.129760 0.154132 BFGS: 222 09:17:46 -439.130934 0.153568 BFGS: 223 09:17:46 -439.132104 0.153587 BFGS: 224 09:17:46 -439.133271 0.154104 BFGS: 225 09:17:46 -439.134437 0.155047 BFGS: 226 09:17:46 -439.135602 0.156352 BFGS: 227 09:17:46 -439.136765 0.157968 BFGS: 228 09:17:46 -439.137928 0.159847 BFGS: 229 09:17:46 -439.139091 0.161949 BFGS: 230 09:17:46 -439.140254 0.164241 BFGS: 231 09:17:46 -439.141418 0.166692 BFGS: 232 09:17:46 -439.142582 0.169276 BFGS: 233 09:17:46 -439.143746 0.171971 BFGS: 234 09:17:46 -439.144912 0.174756 BFGS: 235 09:17:47 -439.146079 0.177615 BFGS: 236 09:17:47 -439.147246 0.180533 BFGS: 237 09:17:47 -439.148415 0.183496 BFGS: 238 09:17:47 -439.149586 0.186494 BFGS: 239 09:17:47 -439.150758 0.189516 BFGS: 240 09:17:47 -439.151932 0.192553 BFGS: 241 09:17:47 -439.153108 0.195599 BFGS: 242 09:17:47 -439.154286 0.198647 BFGS: 243 09:17:47 -439.155466 0.201690 BFGS: 244 09:17:47 -439.156648 0.204725 BFGS: 245 09:17:47 -439.157832 0.207747 BFGS: 246 09:17:47 -439.159019 0.210752 BFGS: 247 09:17:47 -439.160208 0.213738 BFGS: 248 09:17:47 -439.161400 0.216701 BFGS: 249 09:17:47 -439.162594 0.219640 BFGS: 250 09:17:47 -439.163791 0.222553 BFGS: 251 09:17:47 -439.164990 0.225437 BFGS: 252 09:17:47 -439.166193 0.228293 BFGS: 253 09:17:47 -439.167397 0.231117 BFGS: 254 09:17:47 -439.168605 0.233911 BFGS: 255 09:17:47 -439.169815 0.236672 BFGS: 256 09:17:47 -439.171028 0.239400 BFGS: 257 09:17:47 -439.172244 0.242095 BFGS: 258 09:17:47 -439.173463 0.244756 BFGS: 259 09:17:48 -439.174684 0.247383 BFGS: 260 09:17:48 -439.175908 0.249976 BFGS: 261 09:17:48 -439.177134 0.252534 BFGS: 262 09:17:48 -439.178364 0.255058 BFGS: 263 09:17:48 -439.179596 0.257547 BFGS: 264 09:17:48 -439.180830 0.260002 BFGS: 265 09:17:48 -439.182067 0.262421 BFGS: 266 09:17:48 -439.183307 0.264807 BFGS: 267 09:17:48 -439.184549 0.267157 BFGS: 268 09:17:48 -439.185793 0.269474 BFGS: 269 09:17:48 -439.187040 0.271756 BFGS: 270 09:17:48 -439.188289 0.274004 BFGS: 271 09:17:48 -439.189541 0.276218 BFGS: 272 09:17:48 -439.190794 0.278398 BFGS: 273 09:17:48 -439.192050 0.280544 BFGS: 274 09:17:48 -439.193308 0.282657 BFGS: 275 09:17:48 -439.194568 0.284736 BFGS: 276 09:17:48 -439.195830 0.286782 BFGS: 277 09:17:49 -439.197094 0.288795 BFGS: 278 09:17:49 -439.198360 0.290776 BFGS: 279 09:17:49 -439.199627 0.292723 BFGS: 280 09:17:49 -439.200896 0.294638 BFGS: 281 09:17:49 -439.202167 0.296521 BFGS: 282 09:17:49 -439.203440 0.298372 BFGS: 283 09:17:49 -439.204714 0.300190 BFGS: 284 09:17:49 -439.205990 0.301977 BFGS: 285 09:17:50 -439.207266 0.303732 BFGS: 286 09:17:50 -439.208545 0.305456 BFGS: 287 09:17:50 -439.209824 0.307148 BFGS: 288 09:17:50 -439.211105 0.308809 BFGS: 289 09:17:50 -439.212387 0.310439 BFGS: 290 09:17:50 -439.213670 0.312039 BFGS: 291 09:17:50 -439.214954 0.313608 BFGS: 292 09:17:50 -439.216238 0.315146 BFGS: 293 09:17:51 -439.217524 0.316654 BFGS: 294 09:17:51 -439.218810 0.318131 BFGS: 295 09:17:51 -439.220098 0.319579 BFGS: 296 09:17:51 -439.221385 0.320997 BFGS: 297 09:17:51 -439.222674 0.322385 BFGS: 298 09:17:51 -439.223962 0.323743 BFGS: 299 09:17:51 -439.225252 0.325072 BFGS: 300 09:17:51 -439.226541 0.326372 BFGS: 301 09:17:51 -439.227831 0.327642 BFGS: 302 09:17:52 -439.229121 0.328883 BFGS: 303 09:17:52 -439.230411 0.330096 BFGS: 304 09:17:52 -439.231702 0.331279 BFGS: 305 09:17:52 -439.232992 0.332434 BFGS: 306 09:17:52 -439.234282 0.333560 BFGS: 307 09:17:52 -439.235572 0.334658 BFGS: 308 09:17:53 -439.236862 0.335726 BFGS: 309 09:17:53 -439.238152 0.336769 BFGS: 310 09:17:53 -439.239441 0.337779 BFGS: 311 09:17:53 -439.240730 0.338768 BFGS: 312 09:17:53 -439.242019 0.339717 BFGS: 313 09:17:53 -439.243306 0.340660 BFGS: 314 09:17:53 -439.244594 0.341535 BFGS: 315 09:17:53 -439.245880 0.342457 BFGS: 316 09:17:53 -439.247166 0.343210 BFGS: 317 09:17:54 -439.248451 0.344207 BFGS: 318 09:17:54 -439.249736 0.344650 BFGS: 319 09:17:54 -439.251018 0.346098 BFGS: 320 09:17:54 -439.252301 0.345479 BFGS: 321 09:17:54 -439.253581 0.348890 BFGS: 322 09:17:54 -439.254864 0.344346 BFGS: 323 09:17:54 -439.256137 0.354285 BFGS: 324 09:17:54 -439.257420 0.343226 BFGS: 325 09:17:54 -439.258690 0.353786 BFGS: 326 09:17:54 -439.259966 0.349051 BFGS: 327 09:17:55 -439.261236 0.352830 BFGS: 328 09:17:55 -439.262507 0.352119 BFGS: 329 09:17:55 -439.263775 0.353667 BFGS: 330 09:17:55 -439.265043 0.353985 BFGS: 331 09:17:55 -439.266308 0.354907 BFGS: 332 09:17:55 -439.267571 0.355454 BFGS: 333 09:17:55 -439.268833 0.356161 BFGS: 334 09:17:55 -439.270093 0.356732 BFGS: 335 09:17:55 -439.271351 0.357333 BFGS: 336 09:17:55 -439.272606 0.357871 BFGS: 337 09:17:55 -439.273860 0.358400 BFGS: 338 09:17:55 -439.275112 0.358888 BFGS: 339 09:17:55 -439.276361 0.359354 BFGS: 340 09:17:55 -439.277608 0.359788 BFGS: 341 09:17:55 -439.278853 0.360196 BFGS: 342 09:17:55 -439.280096 0.360574 BFGS: 343 09:17:55 -439.281336 0.360924 BFGS: 344 09:17:55 -439.282573 0.361245 BFGS: 345 09:17:55 -439.283808 0.361539 BFGS: 346 09:17:55 -439.285040 0.361804 BFGS: 347 09:17:55 -439.286270 0.362041 BFGS: 348 09:17:56 -439.287497 0.362250 BFGS: 349 09:17:56 -439.288721 0.362431 BFGS: 350 09:17:56 -439.289942 0.362583 BFGS: 351 09:17:56 -439.291160 0.362708 BFGS: 352 09:17:56 -439.292375 0.362804 BFGS: 353 09:17:56 -439.293588 0.362872 BFGS: 354 09:17:56 -439.294797 0.362911 BFGS: 355 09:17:56 -439.296003 0.362923 BFGS: 356 09:17:56 -439.297205 0.362906 BFGS: 357 09:17:56 -439.298404 0.362861 BFGS: 358 09:17:56 -439.299600 0.362787 BFGS: 359 09:17:56 -439.300793 0.362686 BFGS: 360 09:17:56 -439.301982 0.362556 BFGS: 361 09:17:56 -439.303167 0.362397 BFGS: 362 09:17:56 -439.304349 0.362210 BFGS: 363 09:17:56 -439.305528 0.361995 BFGS: 364 09:17:56 -439.306702 0.361751 BFGS: 365 09:17:56 -439.307873 0.361479 BFGS: 366 09:17:56 -439.309039 0.361178 BFGS: 367 09:17:56 -439.310202 0.360848 BFGS: 368 09:17:56 -439.311361 0.360490 BFGS: 369 09:17:56 -439.312516 0.360103 BFGS: 370 09:17:56 -439.313667 0.359687 BFGS: 371 09:17:56 -439.314813 0.359243 BFGS: 372 09:17:56 -439.315956 0.358770 BFGS: 373 09:17:56 -439.317094 0.358267 BFGS: 374 09:17:56 -439.318227 0.357736 BFGS: 375 09:17:56 -439.319357 0.357176 BFGS: 376 09:17:56 -439.320481 0.356586 BFGS: 377 09:17:56 -439.321601 0.355968 BFGS: 378 09:17:56 -439.322717 0.355320 BFGS: 379 09:17:56 -439.323828 0.354643 BFGS: 380 09:17:56 -439.324934 0.353937 BFGS: 381 09:17:56 -439.326035 0.353201 BFGS: 382 09:17:56 -439.327132 0.352436 BFGS: 383 09:17:56 -439.328223 0.351641 BFGS: 384 09:17:56 -439.329310 0.350816 BFGS: 385 09:17:56 -439.330391 0.349962 BFGS: 386 09:17:56 -439.331468 0.349078 BFGS: 387 09:17:56 -439.332539 0.348165 BFGS: 388 09:17:56 -439.333605 0.347221 BFGS: 389 09:17:56 -439.334665 0.346248 BFGS: 390 09:17:56 -439.335721 0.345244 BFGS: 391 09:17:56 -439.336770 0.344210 BFGS: 392 09:17:56 -439.337815 0.343147 BFGS: 393 09:17:56 -439.338853 0.342052 BFGS: 394 09:17:56 -439.339886 0.340928 BFGS: 395 09:17:56 -439.340913 0.339773 BFGS: 396 09:17:56 -439.341935 0.338587 BFGS: 397 09:17:56 -439.342950 0.337371 BFGS: 398 09:17:56 -439.343960 0.336124 BFGS: 399 09:17:56 -439.344964 0.334846 BFGS: 400 09:17:56 -439.345961 0.333537 BFGS: 401 09:17:56 -439.346953 0.332198 BFGS: 402 09:17:56 -439.347938 0.330827 BFGS: 403 09:17:56 -439.348917 0.329425 BFGS: 404 09:17:56 -439.349890 0.327991 BFGS: 405 09:17:56 -439.350856 0.326527 BFGS: 406 09:17:56 -439.351816 0.325030 BFGS: 407 09:17:56 -439.352769 0.323503 BFGS: 408 09:17:56 -439.353716 0.321943 BFGS: 409 09:17:57 -439.354656 0.320353 BFGS: 410 09:17:57 -439.355589 0.318728 BFGS: 411 09:17:57 -439.356516 0.317076 BFGS: 412 09:17:57 -439.357435 0.315384 BFGS: 413 09:17:57 -439.358348 0.313671 BFGS: 414 09:17:57 -439.359253 0.311909 BFGS: 415 09:17:57 -439.360152 0.310139 BFGS: 416 09:17:57 -439.361043 0.308301 BFGS: 417 09:17:57 -439.361927 0.306484 BFGS: 418 09:17:57 -439.362803 0.304550 BFGS: 419 09:17:57 -439.363672 0.302714 BFGS: 420 09:17:57 -439.364534 0.300640 BFGS: 421 09:17:57 -439.365388 0.298856 BFGS: 422 09:17:57 -439.366235 0.296526 BFGS: 423 09:17:57 -439.367074 0.294981 BFGS: 424 09:17:57 -439.367905 0.292084 BFGS: 425 09:17:57 -439.368728 0.291294 BFGS: 426 09:17:57 -439.369544 0.286979 BFGS: 427 09:17:57 -439.370350 0.288326 BFGS: 428 09:17:57 -439.371152 0.280488 BFGS: 429 09:17:57 -439.371938 0.286688 BFGS: 430 09:17:57 -439.372727 0.273544 BFGS: 431 09:17:57 -439.373495 0.282556 BFGS: 432 09:17:57 -439.374265 0.271412 BFGS: 433 09:17:57 -439.375019 0.275375 BFGS: 434 09:17:57 -439.375770 0.269250 BFGS: 435 09:17:57 -439.376509 0.269442 BFGS: 436 09:17:57 -439.377241 0.265631 BFGS: 437 09:17:57 -439.377963 0.264253 BFGS: 438 09:17:57 -439.378677 0.261273 BFGS: 439 09:17:57 -439.379382 0.259243 BFGS: 440 09:17:57 -439.380078 0.256531 BFGS: 441 09:17:57 -439.380765 0.254193 BFGS: 442 09:17:57 -439.381442 0.251538 BFGS: 443 09:17:57 -439.382111 0.249022 BFGS: 444 09:17:57 -439.382770 0.246339 BFGS: 445 09:17:57 -439.383420 0.243697 BFGS: 446 09:17:57 -439.384060 0.240952 BFGS: 447 09:17:57 -439.384691 0.238204 BFGS: 448 09:17:57 -439.385312 0.235383 BFGS: 449 09:17:57 -439.385923 0.232537 BFGS: 450 09:17:57 -439.386524 0.229631 BFGS: 451 09:17:57 -439.387116 0.226691 BFGS: 452 09:17:57 -439.387698 0.223696 BFGS: 453 09:17:57 -439.388269 0.220660 BFGS: 454 09:17:57 -439.388831 0.217573 BFGS: 455 09:17:57 -439.389382 0.214442 BFGS: 456 09:17:57 -439.389923 0.211260 BFGS: 457 09:17:57 -439.390453 0.208032 BFGS: 458 09:17:57 -439.390973 0.204753 BFGS: 459 09:17:57 -439.391483 0.201425 BFGS: 460 09:17:57 -439.391982 0.198046 BFGS: 461 09:17:57 -439.392470 0.194616 BFGS: 462 09:17:58 -439.392947 0.191134 BFGS: 463 09:17:58 -439.393413 0.187599 BFGS: 464 09:17:58 -439.393868 0.184010 BFGS: 465 09:17:58 -439.394312 0.180367 BFGS: 466 09:17:58 -439.394745 0.176668 BFGS: 467 09:17:58 -439.395167 0.172913 BFGS: 468 09:17:58 -439.395577 0.169100 BFGS: 469 09:17:58 -439.395975 0.165228 BFGS: 470 09:17:58 -439.396363 0.161296 BFGS: 471 09:17:58 -439.396738 0.157303 BFGS: 472 09:17:58 -439.397102 0.153246 BFGS: 473 09:17:58 -439.397453 0.149124 BFGS: 474 09:17:58 -439.397793 0.144936 BFGS: 475 09:17:58 -439.398121 0.140680 BFGS: 476 09:17:58 -439.398437 0.136352 BFGS: 477 09:17:58 -439.398740 0.131952 BFGS: 478 09:17:58 -439.399031 0.127477 BFGS: 479 09:17:58 -439.399310 0.122923 BFGS: 480 09:17:58 -439.399576 0.118288 BFGS: 481 09:17:58 -439.399829 0.113568 BFGS: 482 09:17:58 -439.400069 0.108758 BFGS: 483 09:17:58 -439.400297 0.103856 BFGS: 484 09:17:58 -439.400512 0.098854 BFGS: 485 09:17:58 -439.400713 0.093749 BFGS: 486 09:17:58 -439.400902 0.088532 BFGS: 487 09:17:58 -439.401077 0.083196 BFGS: 488 09:17:58 -439.401238 0.077731 BFGS: 489 09:17:58 -439.401386 0.072127 BFGS: 490 09:17:58 -439.401520 0.066368 BFGS: 491 09:17:58 -439.401640 0.060439 BFGS: 492 09:17:58 -439.401747 0.054316 BFGS: 493 09:17:58 -439.401839 0.047970 BFGS: 494 09:17:58 -439.401916 0.041361 BFGS: 495 09:17:58 -439.401980 0.034430 BFGS: 496 09:17:58 -439.402028 0.027080 BFGS: 497 09:17:58 -439.402061 0.019139 BFGS: 498 09:17:58 -439.402079 0.010186 BFGS: 499 09:17:58 -439.402083 0.004092 BFGS: 500 09:17:58 -439.402085 0.002305 BFGS: 501 09:17:58 -439.402090 0.005507 BFGS: 502 09:17:58 -439.402092 0.003807 BFGS: 503 09:17:58 -439.402093 0.009232 BFGS: 504 09:17:58 -439.402094 0.002091 BFGS: 505 09:17:58 -439.402094 0.002038 BFGS: 506 09:17:58 -439.402095 0.001806 BFGS: 507 09:17:58 -439.402096 0.001413 BFGS: 508 09:17:58 -439.402096 0.001124 BFGS: 509 09:17:58 -439.402097 0.001496 BFGS: 510 09:17:58 -439.402097 0.001629 BFGS: 511 09:17:58 -439.402098 0.001343 BFGS: 512 09:17:58 -439.402098 0.000417 BFGS: 513 09:17:58 -439.402098 0.000120 BFGS: 514 09:17:58 -439.402098 0.000116 BFGS: 515 09:17:58 -439.402098 0.000040 BFGS: 516 09:17:58 -439.402098 0.000024 BFGS: 517 09:17:58 -439.402098 0.000020 BFGS: 518 09:17:58 -439.402098 0.000011 BFGS: 519 09:17:58 -439.402098 0.000003 BFGS: 520 09:17:58 -439.402098 0.000003 BFGS: 521 09:17:58 -439.402098 0.000004 BFGS: 522 09:17:58 -439.402098 0.000003 BFGS: 523 09:17:58 -439.402098 0.000001 BFGS: 524 09:17:58 -439.402098 0.000000 BFGS: 525 09:17:58 -439.402098 0.000000 BFGS: 526 09:17:58 -439.402098 0.000000 BFGS: 527 09:17:58 -439.402098 0.000000 BFGS: 528 09:17:58 -439.402098 0.000000 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