element(s): ['O', 'Si'] AFLOW prototype label: A2B_oF96_70_c2ef_h Parameter names: ['a', 'b/a', 'c/a', 'x2', 'x3', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['23.1196', '0.44497742', '0.24145746', '0.077396289', '0.46547469', '0.34283661', '0.5590892', '0.77528365', '0.089550361'] Parameter values for parameter set 1: ['20.9372', '0.72641518', '0.22804864', '0.329187', '0.78556907', '0.24887005', '0.30838116', '0.05888263', '0.36670251'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.04760371 0. 0. ] [0.65952531 0. 0. ] [0. 0.78216339 0. ] [0.1840892 0.40028365 0.21455036]] spacegroup = 70 cell = [[23.1196, 0, 0], [0, 10.2877, 0], [0, 0, 5.5824]] ========================================= Step Time Energy fmax BFGS: 0 14:23:10 -602.733572 3.291513 BFGS: 1 14:23:10 -606.830932 1.266835 BFGS: 2 14:23:11 -607.311482 0.681639 BFGS: 3 14:23:11 -607.616982 0.423509 BFGS: 4 14:23:12 -607.678554 0.417293 BFGS: 5 14:23:12 -607.724591 0.419746 BFGS: 6 14:23:13 -607.738436 0.426673 BFGS: 7 14:23:14 -607.748683 0.431632 BFGS: 8 14:23:15 -607.762085 0.431802 BFGS: 9 14:23:16 -607.780521 0.424407 BFGS: 10 14:23:16 -607.797839 0.413367 BFGS: 11 14:23:17 -607.814549 0.401391 BFGS: 12 14:23:17 -607.830731 0.389543 BFGS: 13 14:23:18 -607.846841 0.378266 BFGS: 14 14:23:18 -607.863138 0.367751 BFGS: 15 14:23:19 -607.879739 0.357949 BFGS: 16 14:23:21 -607.896664 0.348757 BFGS: 17 14:23:22 -607.913885 0.340075 BFGS: 18 14:23:23 -607.931351 0.331824 BFGS: 19 14:23:24 -607.949003 0.323942 BFGS: 20 14:23:24 -607.966780 0.316379 BFGS: 21 14:23:25 -607.984622 0.309098 BFGS: 22 14:23:25 -608.002471 0.302067 BFGS: 23 14:23:26 -608.020271 0.295259 BFGS: 24 14:23:27 -608.037973 0.288653 BFGS: 25 14:23:27 -608.055529 0.282229 BFGS: 26 14:23:28 -608.072895 0.275972 BFGS: 27 14:23:30 -608.090033 0.269867 BFGS: 28 14:23:30 -608.106908 0.263901 BFGS: 29 14:23:31 -608.123487 0.258064 BFGS: 30 14:23:32 -608.139746 0.252344 BFGS: 31 14:23:32 -608.155658 0.246734 BFGS: 32 14:23:33 -608.171205 0.241225 BFGS: 33 14:23:33 -608.186371 0.235811 BFGS: 34 14:23:34 -608.201140 0.230485 BFGS: 35 14:23:35 -608.215503 0.225243 BFGS: 36 14:23:36 -608.229452 0.220078 BFGS: 37 14:23:36 -608.242980 0.214988 BFGS: 38 14:23:37 -608.256086 0.209968 BFGS: 39 14:23:39 -608.268769 0.205015 BFGS: 40 14:23:40 -608.281031 0.200126 BFGS: 41 14:23:40 -608.292880 0.195296 BFGS: 42 14:23:41 -608.304330 0.190523 BFGS: 43 14:23:41 -608.315413 0.185790 BFGS: 44 14:23:42 -608.326105 0.181122 BFGS: 45 14:23:42 -608.336354 0.176556 BFGS: 46 14:23:43 -608.346157 0.181945 BFGS: 47 14:23:43 -608.355517 0.188931 BFGS: 48 14:23:43 -608.364441 0.195892 BFGS: 49 14:23:43 -608.372941 0.202817 BFGS: 50 14:23:44 -608.381026 0.209699 BFGS: 51 14:23:44 -608.388710 0.216529 BFGS: 52 14:23:44 -608.396008 0.223301 BFGS: 53 14:23:45 -608.402935 0.230008 BFGS: 54 14:23:45 -608.409509 0.236646 BFGS: 55 14:23:46 -608.415750 0.243207 BFGS: 56 14:23:46 -608.421678 0.249686 BFGS: 57 14:23:47 -608.427315 0.256077 BFGS: 58 14:23:47 -608.432686 0.262372 BFGS: 59 14:23:47 -608.437816 0.268566 BFGS: 60 14:23:48 -608.442733 0.274652 BFGS: 61 14:23:48 -608.447465 0.280623 BFGS: 62 14:23:48 -608.452041 0.286473 BFGS: 63 14:23:49 -608.456493 0.292193 BFGS: 64 14:23:49 -608.460854 0.297779 BFGS: 65 14:23:50 -608.465153 0.303222 BFGS: 66 14:23:50 -608.469425 0.308518 BFGS: 67 14:23:51 -608.473700 0.313660 BFGS: 68 14:23:51 -608.478007 0.318645 BFGS: 69 14:23:51 -608.482376 0.323469 BFGS: 70 14:23:52 -608.486833 0.328128 BFGS: 71 14:23:52 -608.491402 0.332622 BFGS: 72 14:23:53 -608.496103 0.336949 BFGS: 73 14:23:53 -608.500956 0.341109 BFGS: 74 14:23:53 -608.505976 0.345105 BFGS: 75 14:23:54 -608.511176 0.348937 BFGS: 76 14:23:54 -608.516566 0.352608 BFGS: 77 14:23:54 -608.522155 0.356122 BFGS: 78 14:23:55 -608.527949 0.359481 BFGS: 79 14:23:56 -608.533952 0.362691 BFGS: 80 14:23:56 -608.540166 0.365754 BFGS: 81 14:23:57 -608.546595 0.368676 BFGS: 82 14:23:57 -608.553236 0.371460 BFGS: 83 14:23:58 -608.560091 0.374111 BFGS: 84 14:23:59 -608.567157 0.376634 BFGS: 85 14:24:00 -608.574432 0.379031 BFGS: 86 14:24:01 -608.581914 0.381309 BFGS: 87 14:24:03 -608.589600 0.383470 BFGS: 88 14:24:04 -608.597485 0.385519 BFGS: 89 14:24:04 -608.605568 0.387460 BFGS: 90 14:24:04 -608.613843 0.389295 BFGS: 91 14:24:04 -608.622307 0.391029 BFGS: 92 14:24:05 -608.630956 0.392665 BFGS: 93 14:24:05 -608.639786 0.394206 BFGS: 94 14:24:06 -608.648794 0.395655 BFGS: 95 14:24:06 -608.657974 0.397015 BFGS: 96 14:24:07 -608.667324 0.398289 BFGS: 97 14:24:07 -608.676839 0.399479 BFGS: 98 14:24:08 -608.686515 0.400588 BFGS: 99 14:24:09 -608.696349 0.401618 BFGS: 100 14:24:09 -608.706337 0.402572 BFGS: 101 14:24:10 -608.716476 0.403451 BFGS: 102 14:24:11 -608.726761 0.404258 BFGS: 103 14:24:11 -608.737190 0.404995 BFGS: 104 14:24:12 -608.747759 0.405663 BFGS: 105 14:24:12 -608.758464 0.406264 BFGS: 106 14:24:13 -608.769303 0.406799 BFGS: 107 14:24:13 -608.780272 0.407272 BFGS: 108 14:24:14 -608.791369 0.407682 BFGS: 109 14:24:14 -608.802589 0.408031 BFGS: 110 14:24:15 -608.813931 0.408321 BFGS: 111 14:24:15 -608.825392 0.408554 BFGS: 112 14:24:16 -608.836968 0.408729 BFGS: 113 14:24:17 -608.848656 0.408849 BFGS: 114 14:24:17 -608.860455 0.408915 BFGS: 115 14:24:17 -608.872362 0.408928 BFGS: 116 14:24:18 -608.884373 0.408888 BFGS: 117 14:24:18 -608.896486 0.408798 BFGS: 118 14:24:19 -608.908700 0.408657 BFGS: 119 14:24:19 -608.921010 0.408467 BFGS: 120 14:24:20 -608.933416 0.408228 BFGS: 121 14:24:20 -608.945914 0.407942 BFGS: 122 14:24:21 -608.958502 0.407610 BFGS: 123 14:24:21 -608.971178 0.407231 BFGS: 124 14:24:21 -608.983940 0.406808 BFGS: 125 14:24:22 -608.996785 0.406340 BFGS: 126 14:24:22 -609.009710 0.405829 BFGS: 127 14:24:23 -609.022715 0.405274 BFGS: 128 14:24:23 -609.035796 0.404678 BFGS: 129 14:24:24 -609.048951 0.404040 BFGS: 130 14:24:24 -609.062179 0.403361 BFGS: 131 14:24:25 -609.075477 0.402642 BFGS: 132 14:24:25 -609.088843 0.401884 BFGS: 133 14:24:26 -609.102275 0.401086 BFGS: 134 14:24:26 -609.115770 0.400250 BFGS: 135 14:24:27 -609.129328 0.399375 BFGS: 136 14:24:27 -609.142945 0.398464 BFGS: 137 14:24:28 -609.156619 0.397515 BFGS: 138 14:24:29 -609.170349 0.396530 BFGS: 139 14:24:30 -609.184133 0.395509 BFGS: 140 14:24:31 -609.197968 0.394453 BFGS: 141 14:24:31 -609.211853 0.393362 BFGS: 142 14:24:32 -609.225785 0.392236 BFGS: 143 14:24:32 -609.239763 0.391077 BFGS: 144 14:24:32 -609.253784 0.389883 BFGS: 145 14:24:33 -609.267847 0.388657 BFGS: 146 14:24:33 -609.281950 0.387398 BFGS: 147 14:24:33 -609.296090 0.386107 BFGS: 148 14:24:34 -609.310266 0.384784 BFGS: 149 14:24:35 -609.324476 0.383430 BFGS: 150 14:24:35 -609.338717 0.382045 BFGS: 151 14:24:35 -609.352989 0.380629 BFGS: 152 14:24:36 -609.367288 0.379183 BFGS: 153 14:24:36 -609.381613 0.377706 BFGS: 154 14:24:36 -609.395963 0.376201 BFGS: 155 14:24:37 -609.410335 0.374666 BFGS: 156 14:24:37 -609.424727 0.373103 BFGS: 157 14:24:37 -609.439138 0.371511 BFGS: 158 14:24:38 -609.453565 0.369891 BFGS: 159 14:24:38 -609.468007 0.368243 BFGS: 160 14:24:38 -609.482462 0.366568 BFGS: 161 14:24:39 -609.496927 0.364866 BFGS: 162 14:24:39 -609.511402 0.363137 BFGS: 163 14:24:39 -609.525884 0.361382 BFGS: 164 14:24:39 -609.540372 0.359601 BFGS: 165 14:24:39 -609.554863 0.357794 BFGS: 166 14:24:40 -609.569356 0.355962 BFGS: 167 14:24:40 -609.583849 0.354104 BFGS: 168 14:24:40 -609.598340 0.352222 BFGS: 169 14:24:41 -609.612827 0.350315 BFGS: 170 14:24:41 -609.627309 0.348384 BFGS: 171 14:24:42 -609.641783 0.346429 BFGS: 172 14:24:43 -609.656249 0.344450 BFGS: 173 14:24:44 -609.670704 0.342448 BFGS: 174 14:24:45 -609.685146 0.340423 BFGS: 175 14:24:45 -609.699574 0.338375 BFGS: 176 14:24:45 -609.713985 0.336305 BFGS: 177 14:24:46 -609.728379 0.334212 BFGS: 178 14:24:46 -609.742754 0.332098 BFGS: 179 14:24:47 -609.757107 0.329961 BFGS: 180 14:24:47 -609.771438 0.327804 BFGS: 181 14:24:47 -609.785744 0.325625 BFGS: 182 14:24:48 -609.800023 0.323425 BFGS: 183 14:24:48 -609.814275 0.321204 BFGS: 184 14:24:49 -609.828496 0.318963 BFGS: 185 14:24:49 -609.842687 0.316701 BFGS: 186 14:24:50 -609.856845 0.314420 BFGS: 187 14:24:50 -609.870968 0.312119 BFGS: 188 14:24:50 -609.885055 0.309799 BFGS: 189 14:24:51 -609.899104 0.307459 BFGS: 190 14:24:52 -609.913114 0.305100 BFGS: 191 14:24:52 -609.927082 0.302722 BFGS: 192 14:24:53 -609.941008 0.300326 BFGS: 193 14:24:53 -609.954890 0.297912 BFGS: 194 14:24:53 -609.968727 0.295479 BFGS: 195 14:24:54 -609.982516 0.293028 BFGS: 196 14:24:54 -609.996256 0.290560 BFGS: 197 14:24:55 -610.009946 0.288074 BFGS: 198 14:24:55 -610.023585 0.285571 BFGS: 199 14:24:55 -610.037170 0.283051 BFGS: 200 14:24:56 -610.050700 0.280514 BFGS: 201 14:24:56 -610.064174 0.277960 BFGS: 202 14:24:56 -610.077590 0.275390 BFGS: 203 14:24:57 -610.090947 0.272804 BFGS: 204 14:24:57 -610.104243 0.270201 BFGS: 205 14:24:58 -610.117478 0.267582 BFGS: 206 14:24:58 -610.130649 0.264948 BFGS: 207 14:24:59 -610.143755 0.262298 BFGS: 208 14:24:59 -610.156795 0.259633 BFGS: 209 14:25:00 -610.169767 0.256953 BFGS: 210 14:25:00 -610.182670 0.254258 BFGS: 211 14:25:01 -610.195503 0.251548 BFGS: 212 14:25:01 -610.208264 0.248823 BFGS: 213 14:25:02 -610.220952 0.246084 BFGS: 214 14:25:02 -610.233565 0.243330 BFGS: 215 14:25:02 -610.246103 0.240562 BFGS: 216 14:25:03 -610.258564 0.237781 BFGS: 217 14:25:03 -610.270946 0.234985 BFGS: 218 14:25:03 -610.283249 0.232176 BFGS: 219 14:25:04 -610.295471 0.229353 BFGS: 220 14:25:05 -610.307611 0.226517 BFGS: 221 14:25:06 -610.319668 0.223668 BFGS: 222 14:25:08 -610.331640 0.220805 BFGS: 223 14:25:09 -610.343526 0.217930 BFGS: 224 14:25:10 -610.355325 0.215042 BFGS: 225 14:25:11 -610.367035 0.213238 BFGS: 226 14:25:11 -610.378657 0.212267 BFGS: 227 14:25:11 -610.390187 0.211289 BFGS: 228 14:25:12 -610.401626 0.210304 BFGS: 229 14:25:12 -610.412972 0.209313 BFGS: 230 14:25:13 -610.424224 0.208315 BFGS: 231 14:25:13 -610.435380 0.207310 BFGS: 232 14:25:14 -610.446440 0.206300 BFGS: 233 14:25:15 -610.457402 0.205282 BFGS: 234 14:25:16 -610.468266 0.204259 BFGS: 235 14:25:17 -610.479030 0.203228 BFGS: 236 14:25:17 -610.489693 0.202192 BFGS: 237 14:25:18 -610.500254 0.201149 BFGS: 238 14:25:18 -610.510712 0.200099 BFGS: 239 14:25:19 -610.521065 0.199043 BFGS: 240 14:25:19 -610.531314 0.197981 BFGS: 241 14:25:19 -610.541456 0.196912 BFGS: 242 14:25:19 -610.551492 0.195837 BFGS: 243 14:25:20 -610.561418 0.194755 BFGS: 244 14:25:20 -610.571236 0.193667 BFGS: 245 14:25:20 -610.580943 0.192573 BFGS: 246 14:25:21 -610.590539 0.191472 BFGS: 247 14:25:21 -610.600022 0.190364 BFGS: 248 14:25:21 -610.609392 0.189251 BFGS: 249 14:25:22 -610.618648 0.188130 BFGS: 250 14:25:22 -610.627788 0.187004 BFGS: 251 14:25:22 -610.636812 0.185871 BFGS: 252 14:25:23 -610.645719 0.184731 BFGS: 253 14:25:23 -610.654507 0.183585 BFGS: 254 14:25:23 -610.663177 0.182433 BFGS: 255 14:25:24 -610.671726 0.181273 BFGS: 256 14:25:24 -610.680154 0.180108 BFGS: 257 14:25:24 -610.688461 0.178936 BFGS: 258 14:25:25 -610.696644 0.177757 BFGS: 259 14:25:25 -610.704704 0.176571 BFGS: 260 14:25:26 -610.712639 0.175379 BFGS: 261 14:25:26 -610.720449 0.174180 BFGS: 262 14:25:26 -610.728132 0.172975 BFGS: 263 14:25:27 -610.735687 0.171763 BFGS: 264 14:25:28 -610.743115 0.170544 BFGS: 265 14:25:29 -610.750413 0.169318 BFGS: 266 14:25:29 -610.757582 0.168085 BFGS: 267 14:25:30 -610.764620 0.166845 BFGS: 268 14:25:30 -610.771526 0.165599 BFGS: 269 14:25:30 -610.778300 0.164345 BFGS: 270 14:25:31 -610.784940 0.163084 BFGS: 271 14:25:31 -610.791447 0.161817 BFGS: 272 14:25:31 -610.797818 0.160541 BFGS: 273 14:25:32 -610.804054 0.159259 BFGS: 274 14:25:32 -610.810154 0.157969 BFGS: 275 14:25:32 -610.816116 0.156672 BFGS: 276 14:25:33 -610.821940 0.155367 BFGS: 277 14:25:33 -610.827625 0.154055 BFGS: 278 14:25:33 -610.833171 0.152735 BFGS: 279 14:25:34 -610.838576 0.151407 BFGS: 280 14:25:35 -610.843840 0.150071 BFGS: 281 14:25:36 -610.848963 0.148727 BFGS: 282 14:25:37 -610.853943 0.147375 BFGS: 283 14:25:37 -610.858780 0.146014 BFGS: 284 14:25:38 -610.863473 0.144646 BFGS: 285 14:25:38 -610.868021 0.143268 BFGS: 286 14:25:38 -610.872425 0.141882 BFGS: 287 14:25:39 -610.876682 0.140487 BFGS: 288 14:25:40 -610.880794 0.139082 BFGS: 289 14:25:40 -610.884758 0.137669 BFGS: 290 14:25:41 -610.888575 0.136246 BFGS: 291 14:25:41 -610.892244 0.134813 BFGS: 292 14:25:42 -610.895764 0.133370 BFGS: 293 14:25:42 -610.899136 0.131917 BFGS: 294 14:25:42 -610.902358 0.130454 BFGS: 295 14:25:42 -610.905431 0.128979 BFGS: 296 14:25:43 -610.908355 0.127494 BFGS: 297 14:25:43 -610.911128 0.125998 BFGS: 298 14:25:43 -610.913752 0.124491 BFGS: 299 14:25:44 -610.916226 0.122972 BFGS: 300 14:25:44 -610.918551 0.121442 BFGS: 301 14:25:44 -610.920727 0.119902 BFGS: 302 14:25:44 -610.922756 0.118352 BFGS: 303 14:25:45 -610.924638 0.116798 BFGS: 304 14:25:45 -610.926377 0.115248 BFGS: 305 14:25:45 -610.927974 0.113682 BFGS: 306 14:25:46 -610.929432 0.112079 BFGS: 307 14:25:46 -610.930754 0.110431 BFGS: 308 14:25:46 -610.931943 0.108730 BFGS: 309 14:25:46 -610.933006 0.106965 BFGS: 310 14:25:47 -610.933951 0.105127 BFGS: 311 14:25:47 -610.934775 0.103240 BFGS: 312 14:25:48 -610.935507 0.101296 BFGS: 313 14:25:49 -610.936186 0.099277 BFGS: 314 14:25:50 -610.936863 0.097163 BFGS: 315 14:25:51 -610.937605 0.094929 BFGS: 316 14:25:52 -610.938487 0.092544 BFGS: 317 14:25:53 -610.939576 0.095015 BFGS: 318 14:25:54 -610.940932 0.098070 BFGS: 319 14:25:54 -610.942603 0.100905 BFGS: 320 14:25:55 -610.944626 0.103490 BFGS: 321 14:25:56 -610.947033 0.105793 BFGS: 322 14:25:57 -610.949850 0.107780 BFGS: 323 14:25:57 -610.953097 0.109409 BFGS: 324 14:25:58 -610.956795 0.110637 BFGS: 325 14:25:58 -610.960957 0.111409 BFGS: 326 14:25:58 -610.965596 0.111660 BFGS: 327 14:25:59 -610.970716 0.111308 BFGS: 328 14:25:59 -610.976312 0.110254 BFGS: 329 14:26:00 -610.981775 0.108562 BFGS: 330 14:26:01 -610.986652 0.106453 BFGS: 331 14:26:01 -610.991099 0.103983 BFGS: 332 14:26:02 -610.995216 0.101187 BFGS: 333 14:26:02 -610.999074 0.098081 BFGS: 334 14:26:03 -611.002718 0.094675 BFGS: 335 14:26:04 -611.006183 0.090964 BFGS: 336 14:26:05 -611.009494 0.086939 BFGS: 337 14:26:05 -611.012670 0.082577 BFGS: 338 14:26:06 -611.015722 0.077848 BFGS: 339 14:26:07 -611.018604 0.072812 BFGS: 340 14:26:08 -611.021269 0.067558 BFGS: 341 14:26:08 -611.023737 0.064218 BFGS: 342 14:26:09 -611.026023 0.062299 BFGS: 343 14:26:09 -611.028142 0.059992 BFGS: 344 14:26:10 -611.030110 0.057246 BFGS: 345 14:26:10 -611.031945 0.053984 BFGS: 346 14:26:11 -611.033666 0.050082 BFGS: 347 14:26:13 -611.035305 0.045324 BFGS: 348 14:26:14 -611.036911 0.039289 BFGS: 349 14:26:15 -611.038564 0.031059 BFGS: 350 14:26:16 -611.039854 0.023559 BFGS: 351 14:26:17 -611.040805 0.018534 BFGS: 352 14:26:18 -611.041613 0.014963 BFGS: 353 14:26:19 -611.042341 0.012200 BFGS: 354 14:26:19 -611.042999 0.011248 BFGS: 355 14:26:20 -611.043580 0.010531 BFGS: 356 14:26:21 -611.044078 0.009384 BFGS: 357 14:26:22 -611.044484 0.007889 BFGS: 358 14:26:23 -611.044791 0.006093 BFGS: 359 14:26:23 -611.044993 0.003994 BFGS: 360 14:26:24 -611.045084 0.002044 BFGS: 361 14:26:24 -611.045093 0.001756 BFGS: 362 14:26:25 -611.045100 0.001107 BFGS: 363 14:26:25 -611.045105 0.000618 BFGS: 364 14:26:25 -611.045106 0.000503 BFGS: 365 14:26:26 -611.045107 0.000375 BFGS: 366 14:26:26 -611.045107 0.000232 BFGS: 367 14:26:27 -611.045107 0.000171 BFGS: 368 14:26:27 -611.045107 0.000127 BFGS: 369 14:26:28 -611.045107 0.000076 BFGS: 370 14:26:28 -611.045107 0.000041 BFGS: 371 14:26:29 -611.045107 0.000024 BFGS: 372 14:26:29 -611.045107 0.000014 BFGS: 373 14:26:29 -611.045107 0.000005 BFGS: 374 14:26:29 -611.045107 0.000001 BFGS: 375 14:26:30 -611.045107 0.000000 BFGS: 376 14:26:30 -611.045107 0.000000 BFGS: 377 14:26:30 -611.045107 0.000000 Minimization converged after 377 steps. Maximum force component: 6.9690811018634076e-09 eV/Angstrom Maximum stress component: 2.871668421296316e-10 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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [4.78441054e-02 4.98633772e-32 7.55270034e-33] [9.52155895e-01 1.48133681e-32 7.95516641e-17] [2.02155895e-01 2.50000000e-01 2.50000000e-01] [2.97844105e-01 2.50000000e-01 2.50000000e-01] [4.78441054e-02 5.00000000e-01 5.00000000e-01] [9.52155895e-01 5.00000000e-01 5.00000000e-01] [2.02155895e-01 7.50000000e-01 7.50000000e-01] [2.97844105e-01 7.50000000e-01 7.50000000e-01] [5.47844105e-01 4.25455522e-32 5.00000000e-01] [4.52155895e-01 5.91083722e-32 5.00000000e-01] [7.02155895e-01 2.50000000e-01 7.50000000e-01] [7.97844105e-01 2.50000000e-01 7.50000000e-01] [5.47844105e-01 5.00000000e-01 4.02899376e-32] [4.52155895e-01 5.00000000e-01 7.95516641e-17] [7.02155895e-01 7.50000000e-01 2.50000000e-01] [7.97844105e-01 7.50000000e-01 2.50000000e-01] [6.57499303e-01 0.00000000e+00 7.95516641e-17] [3.42500697e-01 1.17891793e-32 0.00000000e+00] [5.92500697e-01 2.50000000e-01 2.50000000e-01] [9.07499303e-01 2.50000000e-01 2.50000000e-01] [6.57499303e-01 5.00000000e-01 5.00000000e-01] [3.42500697e-01 5.00000000e-01 5.00000000e-01] [5.92500697e-01 7.50000000e-01 7.50000000e-01] [9.07499303e-01 7.50000000e-01 7.50000000e-01] [1.57499303e-01 2.71962174e-32 5.00000000e-01] [8.42500697e-01 1.75659885e-32 5.00000000e-01] [9.25006966e-02 2.50000000e-01 7.50000000e-01] [4.07499303e-01 2.50000000e-01 7.50000000e-01] [1.57499303e-01 5.00000000e-01 7.95516641e-17] [8.42500697e-01 5.00000000e-01 1.11538512e-32] [9.25006966e-02 7.50000000e-01 2.50000000e-01] [4.07499303e-01 7.50000000e-01 2.50000000e-01] [1.00000000e+00 7.69407581e-01 4.18557205e-33] [1.00000000e+00 2.30592419e-01 7.95516641e-17] [2.50000000e-01 4.80592419e-01 2.50000000e-01] [2.50000000e-01 1.94075812e-02 2.50000000e-01] [1.00000000e+00 2.69407581e-01 5.00000000e-01] [1.00000000e+00 7.30592419e-01 5.00000000e-01] [2.50000000e-01 9.80592419e-01 7.50000000e-01] [2.50000000e-01 5.19407581e-01 7.50000000e-01] [5.00000000e-01 7.69407581e-01 5.00000000e-01] [5.00000000e-01 2.30592419e-01 5.00000000e-01] [7.50000000e-01 4.80592419e-01 7.50000000e-01] [7.50000000e-01 1.94075812e-02 7.50000000e-01] [5.00000000e-01 2.69407581e-01 0.00000000e+00] [5.00000000e-01 7.30592419e-01 7.95516641e-17] [7.50000000e-01 9.80592419e-01 2.50000000e-01] [7.50000000e-01 5.19407581e-01 2.50000000e-01] [1.80548040e-01 4.19989908e-01 2.12777429e-01] [8.19451960e-01 5.80010092e-01 2.12777429e-01] [8.19451960e-01 4.19989908e-01 7.87222571e-01] [1.80548040e-01 5.80010092e-01 7.87222571e-01] [6.94519601e-02 8.30010092e-01 3.72225710e-02] [4.30548040e-01 6.69989908e-01 3.72225710e-02] [4.30548040e-01 8.30010092e-01 4.62777429e-01] [6.94519601e-02 6.69989908e-01 4.62777429e-01] [1.80548040e-01 9.19989908e-01 7.12777429e-01] [8.19451960e-01 8.00100924e-02 7.12777429e-01] [8.19451960e-01 9.19989908e-01 2.87222571e-01] [1.80548040e-01 8.00100924e-02 2.87222571e-01] [6.94519601e-02 3.30010092e-01 5.37222571e-01] [4.30548040e-01 1.69989908e-01 5.37222571e-01] [4.30548040e-01 3.30010092e-01 9.62777429e-01] [6.94519601e-02 1.69989908e-01 9.62777429e-01] [6.80548040e-01 4.19989908e-01 7.12777429e-01] [3.19451960e-01 5.80010092e-01 7.12777429e-01] [3.19451960e-01 4.19989908e-01 2.87222571e-01] [6.80548040e-01 5.80010092e-01 2.87222571e-01] [5.69451960e-01 8.30010092e-01 5.37222571e-01] [9.30548040e-01 6.69989908e-01 5.37222571e-01] [9.30548040e-01 8.30010092e-01 9.62777429e-01] [5.69451960e-01 6.69989908e-01 9.62777429e-01] [6.80548040e-01 9.19989908e-01 2.12777429e-01] [3.19451960e-01 8.00100924e-02 2.12777429e-01] [3.19451960e-01 9.19989908e-01 7.87222571e-01] [6.80548040e-01 8.00100924e-02 7.87222571e-01] [5.69451960e-01 3.30010092e-01 3.72225710e-02] [9.30548040e-01 1.69989908e-01 3.72225710e-02] [9.30548040e-01 3.30010092e-01 4.62777429e-01] [5.69451960e-01 1.69989908e-01 4.62777429e-01]] cellpar = Cell([22.05484872835374, 9.220349086767804, 6.465623935977617]) forces = [[-2.17477599e-30 -4.54598308e-31 -3.82535846e-30] [-1.08738800e-30 0.00000000e+00 -1.91267923e-30] [-1.08738800e-30 -1.30697014e-30 -7.96949680e-31] [ 4.34955198e-30 1.36379492e-30 8.92583641e-30] [ 1.08738800e-30 -8.18276954e-30 7.65071693e-30] [ 1.35923499e-29 3.40948731e-31 6.37559744e-31] [ 6.52432797e-30 1.81839323e-30 5.10047795e-30] [-6.52432797e-30 -4.54598308e-31 -2.55023898e-30] [-2.71846999e-30 -1.47744450e-30 -1.08385156e-29] [ 1.08738800e-29 -8.18276954e-30 6.37559744e-31] [ 0.00000000e+00 -9.54656447e-30 9.56339616e-30] [ 5.43693998e-31 9.09196616e-31 -7.96949680e-30] [ 4.34955198e-30 -9.09196616e-31 -1.27511949e-29] [ 4.34955198e-30 9.09196616e-31 7.65071693e-30] [ 4.34955198e-30 9.09196616e-31 5.10047795e-30] [ 4.34955198e-30 -9.09196616e-31 -5.10047795e-30] [-6.96908110e-09 5.45517970e-30 1.59389936e-31] [ 6.96908110e-09 5.45517970e-30 7.96949680e-32] [ 6.96908110e-09 -4.09138477e-30 -4.78169808e-31] [-6.96908110e-09 -4.09138477e-30 1.19542452e-31] [-6.96908110e-09 -3.63678646e-30 0.00000000e+00] [ 6.96908110e-09 1.09103594e-29 0.00000000e+00] [ 6.96908110e-09 1.81839323e-30 -1.59389936e-31] [-6.96908110e-09 1.81839323e-30 -7.96949680e-32] [-6.96908110e-09 1.81839323e-30 0.00000000e+00] [ 6.96908110e-09 5.45517970e-30 0.00000000e+00] [ 6.96908110e-09 -3.86408562e-30 -7.96949680e-32] [-6.96908110e-09 -1.93204281e-30 -2.29123033e-31] [-6.96908110e-09 3.63678646e-30 0.00000000e+00] [ 6.96908110e-09 -3.63678646e-30 3.18779872e-31] [ 6.96908110e-09 3.63678646e-30 -3.98474840e-32] [-6.96908110e-09 1.81839323e-30 6.37559744e-31] [ 1.34871241e-09 -5.45517970e-30 -5.10047795e-30] [-1.34871241e-09 -1.81839323e-30 5.10047795e-30] [-1.34871241e-09 -3.63678646e-30 -2.55023898e-30] [ 1.34871241e-09 -2.72758985e-30 -8.28827667e-30] [ 1.34871241e-09 0.00000000e+00 2.55023898e-30] [-1.34871241e-09 1.81839323e-30 8.28827667e-30] [-1.34871241e-09 3.18218816e-30 5.41925782e-30] [ 1.34871241e-09 0.00000000e+00 -4.46291821e-30] [ 1.34871241e-09 -4.54598308e-30 1.27511949e-30] [-1.34871241e-09 -3.18218816e-30 6.37559744e-30] [-1.34871241e-09 -9.09196616e-31 2.55023898e-30] [ 1.34871241e-09 -2.72758985e-30 -2.55023898e-30] [ 1.34871241e-09 -9.09196616e-31 -2.55023898e-30] [-1.34871241e-09 2.72758985e-30 2.55023898e-30] [-1.34871241e-09 9.09196616e-31 -1.27511949e-30] [ 1.34871241e-09 3.01171379e-30 -6.37559744e-31] [-4.34955198e-30 1.96166574e-09 6.37559744e-31] [-4.34955198e-30 -1.96166574e-09 -3.18779872e-31] [ 4.34955198e-30 -1.96166574e-09 -1.27511949e-30] [ 4.34955198e-30 1.96166574e-09 -1.27511949e-30] [-6.52432797e-30 1.96166574e-09 -3.18779872e-31] [-6.52432797e-30 -1.96166574e-09 6.37559744e-31] [ 4.34955198e-30 -1.96166574e-09 -1.27511949e-30] [ 4.34955198e-30 1.96166574e-09 -1.27511949e-30] [ 0.00000000e+00 1.96166574e-09 1.43450942e-30] [ 3.39808749e-32 -1.96166574e-09 1.39466194e-30] [-4.34955198e-30 -1.96166574e-09 0.00000000e+00] [ 0.00000000e+00 1.96166574e-09 -9.56339616e-31] [-1.35923499e-31 1.96166574e-09 1.11572955e-30] [ 0.00000000e+00 -1.96166574e-09 7.96949680e-31] [-4.34955198e-30 -1.96166574e-09 -3.18779872e-31] [ 0.00000000e+00 1.96166574e-09 -1.27511949e-30] [-6.59585633e-10 4.98757705e-09 -3.15612727e-10] [ 6.59585633e-10 -4.98757705e-09 -3.15612727e-10] [ 6.59585633e-10 4.98757705e-09 3.15612727e-10] [-6.59585633e-10 -4.98757705e-09 3.15612727e-10] [ 6.59585633e-10 -4.98757705e-09 3.15612727e-10] [-6.59585633e-10 4.98757705e-09 3.15612727e-10] [-6.59585633e-10 -4.98757705e-09 -3.15612727e-10] [ 6.59585633e-10 4.98757705e-09 -3.15612727e-10] [-6.59585633e-10 4.98757705e-09 -3.15612727e-10] [ 6.59585633e-10 -4.98757705e-09 -3.15612727e-10] [ 6.59585633e-10 4.98757705e-09 3.15612727e-10] [-6.59585633e-10 -4.98757705e-09 3.15612727e-10] [ 6.59585633e-10 -4.98757705e-09 3.15612727e-10] [-6.59585633e-10 4.98757705e-09 3.15612727e-10] [-6.59585633e-10 -4.98757705e-09 -3.15612727e-10] [ 6.59585633e-10 4.98757705e-09 -3.15612727e-10] [-6.59585633e-10 4.98757705e-09 -3.15612727e-10] [ 6.59585633e-10 -4.98757705e-09 -3.15612727e-10] [ 6.59585633e-10 4.98757705e-09 3.15612727e-10] [-6.59585633e-10 -4.98757705e-09 3.15612727e-10] [ 6.59585633e-10 -4.98757705e-09 3.15612727e-10] [-6.59585633e-10 4.98757705e-09 3.15612727e-10] [-6.59585633e-10 -4.98757705e-09 -3.15612727e-10] [ 6.59585633e-10 4.98757705e-09 -3.15612727e-10] [-6.59585633e-10 4.98757705e-09 -3.15612727e-10] [ 6.59585633e-10 -4.98757705e-09 -3.15612727e-10] [ 6.59585633e-10 4.98757705e-09 3.15612727e-10] [-6.59585633e-10 -4.98757705e-09 3.15612727e-10] [ 6.59585633e-10 -4.98757705e-09 3.15612727e-10] [-6.59585633e-10 4.98757705e-09 3.15612727e-10] [-6.59585633e-10 -4.98757705e-09 -3.15612727e-10] [ 6.59585633e-10 4.98757705e-09 -3.15612727e-10]] stress = [ 2.87166842e-10 -1.40670586e-10 1.76090520e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.365053198312502 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.795813 0. 0. ] [0.33943093 0. 0. ] [0. 0.87612995 0. ] [0.43338116 0.18388263 0.49170251]] spacegroup = 70 cell = [[20.9372, 0, 0], [0, 15.2091, 0], [0, 0, 4.7747]] ========================================= Step Time Energy fmax BFGS: 0 14:27:09 -604.578032 4.905836 BFGS: 1 14:27:09 -610.117526 4.095471 BFGS: 2 14:27:09 -613.091769 3.118294 BFGS: 3 14:27:09 -615.331184 2.136521 BFGS: 4 14:27:09 -617.033491 1.847891 BFGS: 5 14:27:09 -618.260356 1.847611 BFGS: 6 14:27:09 -618.935317 1.798420 BFGS: 7 14:27:10 -619.356510 1.722833 BFGS: 8 14:27:10 -619.663881 1.636444 BFGS: 9 14:27:11 -619.916170 1.547829 BFGS: 10 14:27:11 -620.134697 1.461653 BFGS: 11 14:27:12 -620.326912 1.379519 BFGS: 12 14:27:12 -620.492327 1.301564 BFGS: 13 14:27:12 -620.632996 1.229177 BFGS: 14 14:27:13 -620.753673 1.163585 BFGS: 15 14:27:13 -620.860327 1.105203 BFGS: 16 14:27:14 -620.958511 1.053676 BFGS: 17 14:27:15 -621.052391 1.023140 BFGS: 18 14:27:16 -621.144622 1.002094 BFGS: 19 14:27:16 -621.236703 0.982002 BFGS: 20 14:27:17 -621.329395 0.962862 BFGS: 21 14:27:17 -621.423032 0.944604 BFGS: 22 14:27:18 -621.517715 0.927133 BFGS: 23 14:27:18 -621.613419 0.910357 BFGS: 24 14:27:19 -621.710058 0.894192 BFGS: 25 14:27:19 -621.807514 0.878564 BFGS: 26 14:27:19 -621.905653 0.863411 BFGS: 27 14:27:20 -622.004337 0.848680 BFGS: 28 14:27:20 -622.103430 0.834326 BFGS: 29 14:27:20 -622.202794 0.820312 BFGS: 30 14:27:21 -622.302297 0.806604 BFGS: 31 14:27:21 -622.401812 0.793176 BFGS: 32 14:27:21 -622.501215 0.780003 BFGS: 33 14:27:21 -622.600387 0.767066 BFGS: 34 14:27:22 -622.699214 0.754347 BFGS: 35 14:27:22 -622.797589 0.741836 BFGS: 36 14:27:22 -622.895411 0.729531 BFGS: 37 14:27:23 -622.992587 0.717418 BFGS: 38 14:27:23 -623.089012 0.705431 BFGS: 39 14:27:23 -623.184594 0.693570 BFGS: 40 14:27:23 -623.279239 0.681825 BFGS: 41 14:27:23 -623.372861 0.670186 BFGS: 42 14:27:23 -623.465383 0.658644 BFGS: 43 14:27:23 -623.556734 0.647191 BFGS: 44 14:27:23 -623.646848 0.635819 BFGS: 45 14:27:23 -623.735667 0.624524 BFGS: 46 14:27:24 -623.823133 0.613300 BFGS: 47 14:27:24 -623.909197 0.602142 BFGS: 48 14:27:24 -623.993812 0.591046 BFGS: 49 14:27:24 -624.076932 0.580009 BFGS: 50 14:27:24 -624.158519 0.569027 BFGS: 51 14:27:24 -624.238534 0.558096 BFGS: 52 14:27:24 -624.316944 0.547215 BFGS: 53 14:27:24 -624.393716 0.536380 BFGS: 54 14:27:24 -624.468820 0.525590 BFGS: 55 14:27:24 -624.542230 0.514842 BFGS: 56 14:27:24 -624.613921 0.504134 BFGS: 57 14:27:24 -624.683869 0.493465 BFGS: 58 14:27:25 -624.752053 0.482833 BFGS: 59 14:27:25 -624.818455 0.472236 BFGS: 60 14:27:25 -624.883055 0.461672 BFGS: 61 14:27:25 -624.945838 0.451141 BFGS: 62 14:27:25 -625.006788 0.440641 BFGS: 63 14:27:25 -625.065892 0.430171 BFGS: 64 14:27:25 -625.123138 0.419730 BFGS: 65 14:27:25 -625.178514 0.409316 BFGS: 66 14:27:25 -625.232010 0.398929 BFGS: 67 14:27:26 -625.283617 0.388567 BFGS: 68 14:27:26 -625.333328 0.378230 BFGS: 69 14:27:26 -625.381136 0.367917 BFGS: 70 14:27:26 -625.427036 0.357628 BFGS: 71 14:27:26 -625.471026 0.347362 BFGS: 72 14:27:26 -625.513105 0.337121 BFGS: 73 14:27:27 -625.553277 0.326907 BFGS: 74 14:27:27 -625.591555 0.316728 BFGS: 75 14:27:27 -625.627981 0.306622 BFGS: 76 14:27:27 -625.662617 0.296455 BFGS: 77 14:27:28 -625.695306 0.286244 BFGS: 78 14:27:28 -625.725952 0.276024 BFGS: 79 14:27:28 -625.754509 0.265807 BFGS: 80 14:27:28 -625.780949 0.255594 BFGS: 81 14:27:29 -625.805252 0.245380 BFGS: 82 14:27:29 -625.827400 0.235157 BFGS: 83 14:27:29 -625.847282 0.224968 BFGS: 84 14:27:29 -625.864797 0.214877 BFGS: 85 14:27:30 -625.879996 0.204886 BFGS: 86 14:27:31 -625.892937 0.195000 BFGS: 87 14:27:31 -625.903692 0.185226 BFGS: 88 14:27:32 -625.912355 0.175574 BFGS: 89 14:27:32 -625.919046 0.166063 BFGS: 90 14:27:33 -625.923938 0.176802 BFGS: 91 14:27:33 -625.927311 0.187090 BFGS: 92 14:27:34 -625.929694 0.196616 BFGS: 93 14:27:34 -625.932131 0.204615 BFGS: 94 14:27:35 -625.935864 0.210904 BFGS: 95 14:27:35 -625.941231 0.215386 BFGS: 96 14:27:35 -625.948163 0.218352 BFGS: 97 14:27:36 -625.956465 0.220085 BFGS: 98 14:27:36 -625.965938 0.220804 BFGS: 99 14:27:36 -625.976408 0.220679 BFGS: 100 14:27:37 -625.987727 0.219833 BFGS: 101 14:27:37 -625.999770 0.218364 BFGS: 102 14:27:38 -626.012429 0.216350 BFGS: 103 14:27:38 -626.025605 0.213855 BFGS: 104 14:27:39 -626.039210 0.210933 BFGS: 105 14:27:39 -626.053160 0.207632 BFGS: 106 14:27:39 -626.067376 0.203992 BFGS: 107 14:27:40 -626.081786 0.200052 BFGS: 108 14:27:40 -626.096321 0.195847 BFGS: 109 14:27:41 -626.110727 0.191464 BFGS: 110 14:27:41 -626.124740 0.187006 BFGS: 111 14:27:42 -626.138376 0.182489 BFGS: 112 14:27:43 -626.151647 0.177924 BFGS: 113 14:27:43 -626.164563 0.173325 BFGS: 114 14:27:44 -626.177131 0.168698 BFGS: 115 14:27:44 -626.189356 0.164053 BFGS: 116 14:27:45 -626.201242 0.159396 BFGS: 117 14:27:46 -626.212792 0.154733 BFGS: 118 14:27:46 -626.224007 0.150068 BFGS: 119 14:27:46 -626.234891 0.145405 BFGS: 120 14:27:47 -626.245443 0.140748 BFGS: 121 14:27:48 -626.255665 0.136100 BFGS: 122 14:27:48 -626.265556 0.131463 BFGS: 123 14:27:49 -626.275118 0.126839 BFGS: 124 14:27:49 -626.284350 0.122230 BFGS: 125 14:27:50 -626.293252 0.117638 BFGS: 126 14:27:50 -626.301825 0.113064 BFGS: 127 14:27:51 -626.310069 0.108510 BFGS: 128 14:27:51 -626.317983 0.103975 BFGS: 129 14:27:52 -626.325568 0.099462 BFGS: 130 14:27:52 -626.332823 0.094970 BFGS: 131 14:27:53 -626.339749 0.090501 BFGS: 132 14:27:53 -626.346345 0.086055 BFGS: 133 14:27:54 -626.352612 0.081633 BFGS: 134 14:27:54 -626.358550 0.077234 BFGS: 135 14:27:55 -626.364158 0.072861 BFGS: 136 14:27:55 -626.369438 0.068513 BFGS: 137 14:27:56 -626.374389 0.064191 BFGS: 138 14:27:56 -626.379011 0.059895 BFGS: 139 14:27:57 -626.383306 0.055627 BFGS: 140 14:27:57 -626.387272 0.051386 BFGS: 141 14:27:58 -626.390912 0.047173 BFGS: 142 14:27:59 -626.394225 0.042991 BFGS: 143 14:27:59 -626.397211 0.038839 BFGS: 144 14:28:00 -626.399873 0.037092 BFGS: 145 14:28:00 -626.402210 0.038044 BFGS: 146 14:28:01 -626.404223 0.038997 BFGS: 147 14:28:01 -626.405915 0.039953 BFGS: 148 14:28:02 -626.407286 0.040910 BFGS: 149 14:28:02 -626.408340 0.041870 BFGS: 150 14:28:03 -626.409081 0.042830 BFGS: 151 14:28:03 -626.409518 0.043792 BFGS: 152 14:28:04 -626.409678 0.044565 BFGS: 153 14:28:04 -626.409743 0.044728 BFGS: 154 14:28:04 -626.410223 0.045351 BFGS: 155 14:28:05 -626.410995 0.045541 BFGS: 156 14:28:05 -626.412422 0.044755 BFGS: 157 14:28:06 -626.414165 0.042672 BFGS: 158 14:28:06 -626.415779 0.043283 BFGS: 159 14:28:07 -626.417319 0.047567 BFGS: 160 14:28:07 -626.418980 0.050213 BFGS: 161 14:28:08 -626.420866 0.051837 BFGS: 162 14:28:08 -626.422978 0.052700 BFGS: 163 14:28:09 -626.425034 0.052936 BFGS: 164 14:28:09 -626.427075 0.052768 BFGS: 165 14:28:10 -626.429118 0.052316 BFGS: 166 14:28:10 -626.431167 0.052628 BFGS: 167 14:28:11 -626.433221 0.053339 BFGS: 168 14:28:11 -626.435276 0.053668 BFGS: 169 14:28:12 -626.437326 0.053665 BFGS: 170 14:28:12 -626.439364 0.053369 BFGS: 171 14:28:13 -626.441383 0.052811 BFGS: 172 14:28:13 -626.443375 0.052018 BFGS: 173 14:28:14 -626.445334 0.051012 BFGS: 174 14:28:14 -626.447252 0.049811 BFGS: 175 14:28:15 -626.449122 0.048431 BFGS: 176 14:28:15 -626.450937 0.046888 BFGS: 177 14:28:16 -626.452691 0.045194 BFGS: 178 14:28:16 -626.454378 0.043360 BFGS: 179 14:28:16 -626.455991 0.041396 BFGS: 180 14:28:17 -626.457526 0.039311 BFGS: 181 14:28:17 -626.458978 0.037111 BFGS: 182 14:28:18 -626.460342 0.034805 BFGS: 183 14:28:19 -626.461613 0.032396 BFGS: 184 14:28:19 -626.462787 0.029889 BFGS: 185 14:28:19 -626.463860 0.027287 BFGS: 186 14:28:20 -626.464829 0.024593 BFGS: 187 14:28:20 -626.465690 0.021806 BFGS: 188 14:28:21 -626.466439 0.018925 BFGS: 189 14:28:21 -626.467073 0.015948 BFGS: 190 14:28:22 -626.467588 0.012866 BFGS: 191 14:28:22 -626.467980 0.009666 BFGS: 192 14:28:22 -626.468246 0.006317 BFGS: 193 14:28:23 -626.468378 0.002746 BFGS: 194 14:28:23 -626.468393 0.001050 BFGS: 195 14:28:24 -626.468394 0.000932 BFGS: 196 14:28:24 -626.468398 0.000322 BFGS: 197 14:28:25 -626.468398 0.000214 BFGS: 198 14:28:25 -626.468398 0.000149 BFGS: 199 14:28:26 -626.468398 0.000116 BFGS: 200 14:28:26 -626.468398 0.000061 BFGS: 201 14:28:27 -626.468398 0.000040 BFGS: 202 14:28:27 -626.468398 0.000014 BFGS: 203 14:28:28 -626.468398 0.000004 BFGS: 204 14:28:28 -626.468398 0.000004 BFGS: 205 14:28:28 -626.468398 0.000003 BFGS: 206 14:28:29 -626.468398 0.000001 BFGS: 207 14:28:29 -626.468398 0.000001 BFGS: 208 14:28:30 -626.468398 0.000000 BFGS: 209 14:28:30 -626.468398 0.000000 BFGS: 210 14:28:31 -626.468398 0.000000 BFGS: 211 14:28:31 -626.468398 0.000000 Minimization converged after 211 steps. Maximum force component: 5.127872463618882e-09 eV/Angstrom Maximum stress component: 1.7988906714110256e-10 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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [8.04891116e-01 0.00000000e+00 0.00000000e+00] [1.95108884e-01 1.03535763e-32 0.00000000e+00] [4.45108884e-01 2.50000000e-01 2.50000000e-01] [5.48911163e-02 2.50000000e-01 2.50000000e-01] [8.04891116e-01 5.00000000e-01 5.00000000e-01] [1.95108884e-01 5.00000000e-01 5.00000000e-01] [4.45108884e-01 7.50000000e-01 7.50000000e-01] [5.48911163e-02 7.50000000e-01 7.50000000e-01] [3.04891116e-01 2.11389924e-32 5.00000000e-01] [6.95108884e-01 2.65025641e-33 5.00000000e-01] [9.45108884e-01 2.50000000e-01 7.50000000e-01] [5.54891116e-01 2.50000000e-01 7.50000000e-01] [3.04891116e-01 5.00000000e-01 0.00000000e+00] [6.95108884e-01 5.00000000e-01 0.00000000e+00] [9.45108884e-01 7.50000000e-01 2.50000000e-01] [5.54891116e-01 7.50000000e-01 2.50000000e-01] [3.43654022e-01 0.00000000e+00 0.00000000e+00] [6.56345978e-01 0.00000000e+00 0.00000000e+00] [9.06345978e-01 2.50000000e-01 2.50000000e-01] [5.93654022e-01 2.50000000e-01 2.50000000e-01] [3.43654022e-01 5.00000000e-01 5.00000000e-01] [6.56345978e-01 5.00000000e-01 5.00000000e-01] [9.06345978e-01 7.50000000e-01 7.50000000e-01] [5.93654022e-01 7.50000000e-01 7.50000000e-01] [8.43654022e-01 3.34583729e-32 5.00000000e-01] [1.56345978e-01 0.00000000e+00 5.00000000e-01] [4.06345978e-01 2.50000000e-01 7.50000000e-01] [9.36540224e-02 2.50000000e-01 7.50000000e-01] [8.43654022e-01 5.00000000e-01 7.10678572e-33] [1.56345978e-01 5.00000000e-01 0.00000000e+00] [4.06345978e-01 7.50000000e-01 2.50000000e-01] [9.36540224e-02 7.50000000e-01 2.50000000e-01] [1.00000000e+00 8.44279364e-01 0.00000000e+00] [1.00000000e+00 1.55720636e-01 0.00000000e+00] [2.50000000e-01 4.05720636e-01 2.50000000e-01] [2.50000000e-01 9.42793637e-02 2.50000000e-01] [1.00000000e+00 3.44279364e-01 5.00000000e-01] [1.00000000e+00 6.55720636e-01 5.00000000e-01] [2.50000000e-01 9.05720636e-01 7.50000000e-01] [2.50000000e-01 5.94279364e-01 7.50000000e-01] [5.00000000e-01 8.44279364e-01 5.00000000e-01] [5.00000000e-01 1.55720636e-01 5.00000000e-01] [7.50000000e-01 4.05720636e-01 7.50000000e-01] [7.50000000e-01 9.42793637e-02 7.50000000e-01] [5.00000000e-01 3.44279364e-01 0.00000000e+00] [5.00000000e-01 6.55720636e-01 0.00000000e+00] [7.50000000e-01 9.05720636e-01 2.50000000e-01] [7.50000000e-01 5.94279364e-01 2.50000000e-01] [4.26874045e-01 1.90375516e-01 4.96686829e-01] [5.73125955e-01 8.09624484e-01 4.96686829e-01] [5.73125955e-01 1.90375516e-01 5.03313171e-01] [4.26874045e-01 8.09624484e-01 5.03313171e-01] [8.23125955e-01 5.96244842e-02 7.53313171e-01] [6.76874045e-01 4.40375516e-01 7.53313171e-01] [6.76874045e-01 5.96244842e-02 7.46686829e-01] [8.23125955e-01 4.40375516e-01 7.46686829e-01] [4.26874045e-01 6.90375516e-01 9.96686829e-01] [5.73125955e-01 3.09624484e-01 9.96686829e-01] [5.73125955e-01 6.90375516e-01 3.31317068e-03] [4.26874045e-01 3.09624484e-01 3.31317068e-03] [8.23125955e-01 5.59624484e-01 2.53313171e-01] [6.76874045e-01 9.40375516e-01 2.53313171e-01] [6.76874045e-01 5.59624484e-01 2.46686829e-01] [8.23125955e-01 9.40375516e-01 2.46686829e-01] [9.26874045e-01 1.90375516e-01 9.96686829e-01] [7.31259546e-02 8.09624484e-01 9.96686829e-01] [7.31259546e-02 1.90375516e-01 3.31317068e-03] [9.26874045e-01 8.09624484e-01 3.31317068e-03] [3.23125955e-01 5.96244842e-02 2.53313171e-01] [1.76874045e-01 4.40375516e-01 2.53313171e-01] [1.76874045e-01 5.96244842e-02 2.46686829e-01] [3.23125955e-01 4.40375516e-01 2.46686829e-01] [9.26874045e-01 6.90375516e-01 4.96686829e-01] [7.31259546e-02 3.09624484e-01 4.96686829e-01] [7.31259546e-02 6.90375516e-01 5.03313171e-01] [9.26874045e-01 3.09624484e-01 5.03313171e-01] [3.23125955e-01 5.59624484e-01 7.53313171e-01] [1.76874045e-01 9.40375516e-01 7.53313171e-01] [1.76874045e-01 5.59624484e-01 7.46686829e-01] [3.23125955e-01 9.40375516e-01 7.46686829e-01]] cellpar = Cell([21.21477721053951, 16.236876440560373, 5.04066707623423]) forces = [[-5.49133868e-30 -1.36091769e-29 -3.23081297e-30] [ 5.22984636e-30 6.00404862e-30 9.31965280e-31] [-1.04596927e-30 0.00000000e+00 -4.97048149e-30] [ 6.27581563e-30 -5.60377871e-30 1.98819260e-30] [ 3.92238477e-30 1.30087720e-30 8.23235997e-31] [-4.70686172e-30 9.20620788e-30 4.97048149e-31] [ 3.66089245e-30 -2.80188935e-30 3.23081297e-30] [ 1.25516313e-29 3.20215926e-30 9.94096298e-31] [ 3.13790782e-30 5.60377871e-30 4.97048149e-31] [ 2.09193854e-30 -3.20215926e-30 -1.98819260e-30] [ 2.09193854e-30 1.60107963e-30 1.98819260e-30] [ 4.18387709e-30 3.20215926e-30 1.98819260e-30] [-3.13790782e-30 0.00000000e+00 -9.94096298e-31] [ 5.22984636e-30 -1.26647900e-30 6.21310186e-31] [ 3.66089245e-30 -4.40296898e-30 2.48524075e-31] [-1.77814776e-29 -3.20215926e-30 -5.46752964e-30] [ 3.79219834e-09 -3.20215926e-30 1.98819260e-30] [-3.79219834e-09 -1.60107963e-30 -1.98819260e-30] [-3.79219834e-09 -8.00539815e-31 5.96457779e-30] [ 3.79219834e-09 -1.05070851e-30 3.72786112e-30] [ 3.79219834e-09 8.00539815e-31 -2.98228889e-30] [-3.79219834e-09 -3.60242917e-30 2.48524075e-30] [-3.79219834e-09 4.00269908e-30 1.98819260e-30] [ 3.79219834e-09 1.60107963e-30 9.94096298e-31] [ 3.79219834e-09 -1.60107963e-30 -5.96457779e-30] [-3.79219834e-09 0.00000000e+00 -3.97638519e-30] [-3.79219834e-09 1.60107963e-30 1.98819260e-30] [ 3.79219834e-09 9.00607292e-31 -8.69834261e-31] [ 3.79219834e-09 -1.60107963e-30 -9.94096298e-31] [-3.79219834e-09 2.40161945e-30 -9.94096298e-31] [-3.79219834e-09 5.60377871e-30 1.24262037e-30] [ 3.79219834e-09 3.20215926e-30 -4.97048149e-31] [-1.03743880e-09 0.00000000e+00 -1.98819260e-30] [ 1.03743880e-09 -1.60107963e-30 0.00000000e+00] [ 1.03743880e-09 -4.00269908e-31 2.36097871e-30] [-1.03743880e-09 2.00134954e-30 -2.48524075e-30] [-1.03743880e-09 3.20215926e-30 0.00000000e+00] [ 1.03743880e-09 0.00000000e+00 0.00000000e+00] [ 1.03743880e-09 1.60107963e-30 -2.98228889e-30] [-1.03743880e-09 -1.60107963e-30 4.97048149e-31] [-1.03743880e-09 3.20215926e-30 1.98819260e-30] [ 1.03743880e-09 -1.60107963e-30 1.98819260e-30] [ 1.03743880e-09 -5.00337385e-31 5.46752964e-30] [-1.03743880e-09 -8.00539815e-31 4.97048149e-30] [-1.03743880e-09 0.00000000e+00 -2.98228889e-30] [ 1.03743880e-09 -8.00539815e-31 -2.98228889e-30] [ 1.03743880e-09 -3.00202431e-30 -4.97048149e-31] [-1.03743880e-09 1.01631031e-30 -1.67753750e-30] [ 2.09193854e-30 3.92272354e-09 -4.97048149e-31] [ 2.09193854e-30 -3.92272354e-09 9.94096298e-31] [-1.67355084e-29 -3.92272354e-09 9.94096298e-31] [ 0.00000000e+00 3.92272354e-09 -4.97048149e-31] [ 0.00000000e+00 3.92272354e-09 -9.94096298e-31] [ 0.00000000e+00 -3.92272354e-09 4.81515394e-31] [-8.36775418e-30 -3.92272354e-09 4.97048149e-31] [ 0.00000000e+00 3.92272354e-09 -9.94096298e-31] [ 4.18387709e-30 3.92272354e-09 -4.97048149e-31] [ 0.00000000e+00 -3.92272354e-09 4.97048149e-31] [-4.18387709e-30 -3.92272354e-09 6.21310186e-31] [-4.18387709e-30 3.92272354e-09 -4.97048149e-31] [ 1.04596927e-30 3.92272354e-09 -6.21310186e-31] [ 1.04596927e-30 -3.92272354e-09 4.97048149e-31] [-4.18387709e-30 -3.92272354e-09 4.97048149e-31] [-4.18387709e-30 3.92272354e-09 -4.97048149e-31] [-5.12787246e-09 2.28917252e-09 -2.16741769e-09] [ 5.12787246e-09 -2.28917252e-09 -2.16741769e-09] [ 5.12787246e-09 2.28917252e-09 2.16741769e-09] [-5.12787246e-09 -2.28917252e-09 2.16741769e-09] [ 5.12787246e-09 -2.28917252e-09 2.16741769e-09] [-5.12787246e-09 2.28917252e-09 2.16741769e-09] [-5.12787246e-09 -2.28917252e-09 -2.16741769e-09] [ 5.12787246e-09 2.28917252e-09 -2.16741769e-09] [-5.12787246e-09 2.28917252e-09 -2.16741769e-09] [ 5.12787246e-09 -2.28917252e-09 -2.16741769e-09] [ 5.12787246e-09 2.28917252e-09 2.16741769e-09] [-5.12787246e-09 -2.28917252e-09 2.16741769e-09] [ 5.12787246e-09 -2.28917252e-09 2.16741769e-09] [-5.12787246e-09 2.28917252e-09 2.16741769e-09] [-5.12787246e-09 -2.28917252e-09 -2.16741769e-09] [ 5.12787246e-09 2.28917252e-09 -2.16741769e-09] [-5.12787246e-09 2.28917252e-09 -2.16741769e-09] [ 5.12787246e-09 -2.28917252e-09 -2.16741769e-09] [ 5.12787246e-09 2.28917252e-09 2.16741769e-09] [-5.12787246e-09 -2.28917252e-09 2.16741769e-09] [ 5.12787246e-09 -2.28917252e-09 2.16741769e-09] [-5.12787246e-09 2.28917252e-09 2.16741769e-09] [-5.12787246e-09 -2.28917252e-09 -2.16741769e-09] [ 5.12787246e-09 2.28917252e-09 -2.16741769e-09] [-5.12787246e-09 2.28917252e-09 -2.16741769e-09] [ 5.12787246e-09 -2.28917252e-09 -2.16741769e-09] [ 5.12787246e-09 2.28917252e-09 2.16741769e-09] [-5.12787246e-09 -2.28917252e-09 2.16741769e-09] [ 5.12787246e-09 -2.28917252e-09 2.16741769e-09] [-5.12787246e-09 2.28917252e-09 2.16741769e-09] [-5.12787246e-09 -2.28917252e-09 -2.16741769e-09] [ 5.12787246e-09 2.28917252e-09 -2.16741769e-09]] stress = [-1.79889067e-10 5.42535707e-11 -1.60916890e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.5257124790539045 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1