element(s): ['Si'] AFLOW prototype label: A_oC92_63_ce2f2g3h Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.8175', '0.76472127', '0.59618255', '0.14451121', '0.3989819', '0.75155355', '0.56020189', '0.57865634', '0.63103039', '0.61588756', '0.5449893', '0.92923425', '0.87216844', '0.11899988', '0.78738309', '0.44063684', '0.17613844', '0.62454305', '0.37329271', '0.3077052', '0.58172809', '0.44099105'] model name: Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.14451121 0.25 ] [0.3989819 0. 0. ] [0. 0.75155355 0.56020189] [0. 0.57865634 0.63103039] [0.11588756 0.0449893 0.25 ] [0.42923425 0.37216844 0.25 ] [0.61899988 0.28738309 0.44063684] [0.67613844 0.12454305 0.37329271] [0.8077052 0.08172809 0.44099105]] spacegroup = 63 cell = [[16.8175, 0, 0], [0, 12.8607, 0], [0, 0, 10.0263]] ========================================= Step Time Energy fmax BFGS: 0 09:43:38 -150.453688 14.329541 BFGS: 1 09:43:39 -159.092607 14.123458 BFGS: 2 09:43:39 -166.130511 13.670716 BFGS: 3 09:43:39 -173.082609 13.050331 BFGS: 4 09:43:39 -180.062908 12.236069 BFGS: 5 09:43:40 -186.970798 11.326658 BFGS: 6 09:43:40 -193.763793 10.406829 BFGS: 7 09:43:40 -200.417158 9.492668 BFGS: 8 09:43:40 -206.962721 8.648715 BFGS: 9 09:43:42 -212.806475 7.978222 BFGS: 10 09:43:43 -218.384665 7.788996 BFGS: 11 09:43:44 -223.808366 7.458276 BFGS: 12 09:43:45 -228.732843 6.831383 BFGS: 13 09:43:47 -233.156142 6.016464 BFGS: 14 09:43:48 -237.028322 5.277217 BFGS: 15 09:43:49 -240.483295 4.805737 BFGS: 16 09:43:50 -243.489783 4.240463 BFGS: 17 09:43:51 -246.223443 3.797821 BFGS: 18 09:43:52 -248.625858 3.229071 BFGS: 19 09:43:53 -250.817128 2.763044 BFGS: 20 09:43:53 -252.766713 2.346519 BFGS: 21 09:43:54 -254.465267 1.968650 BFGS: 22 09:43:55 -255.874930 1.497507 BFGS: 23 09:43:56 -257.025321 1.174244 BFGS: 24 09:43:57 -257.889282 0.822375 BFGS: 25 09:43:57 -258.411671 1.038240 BFGS: 26 09:43:58 -258.590853 1.289125 BFGS: 27 09:43:59 -258.773144 1.403661 BFGS: 28 09:44:01 -259.108601 1.426733 BFGS: 29 09:44:02 -259.385660 1.372564 BFGS: 30 09:44:02 -259.634421 1.316562 BFGS: 31 09:44:02 -259.860771 1.247389 BFGS: 32 09:44:03 -260.067156 1.168239 BFGS: 33 09:44:04 -260.255722 1.080521 BFGS: 34 09:44:04 -260.428656 0.988530 BFGS: 35 09:44:05 -260.588211 0.893119 BFGS: 36 09:44:05 -260.736411 0.778797 BFGS: 37 09:44:06 -260.856849 0.603304 BFGS: 38 09:44:06 -260.960389 0.479834 BFGS: 39 09:44:07 -261.050536 0.633593 BFGS: 40 09:44:08 -261.135309 0.748503 BFGS: 41 09:44:08 -261.217403 0.867371 BFGS: 42 09:44:09 -261.302414 0.945989 BFGS: 43 09:44:10 -261.392507 1.012904 BFGS: 44 09:44:11 -261.489789 1.047295 BFGS: 45 09:44:12 -261.594897 1.064204 BFGS: 46 09:44:13 -261.708490 1.052629 BFGS: 47 09:44:13 -261.830940 1.019679 BFGS: 48 09:44:14 -261.962543 0.954065 BFGS: 49 09:44:14 -262.103417 0.854537 BFGS: 50 09:44:15 -262.251222 0.683303 BFGS: 51 09:44:15 -262.338222 0.539371 BFGS: 52 09:44:16 -262.395334 0.419897 BFGS: 53 09:44:16 -262.460006 0.372559 BFGS: 54 09:44:17 -262.546574 0.349111 BFGS: 55 09:44:18 -262.671734 0.445600 BFGS: 56 09:44:19 -262.777371 0.548320 BFGS: 57 09:44:20 -262.859780 0.582662 BFGS: 58 09:44:21 -262.939936 0.600200 BFGS: 59 09:44:22 -263.029331 0.574794 BFGS: 60 09:44:22 -263.120492 0.493284 BFGS: 61 09:44:23 -263.213625 0.368987 BFGS: 62 09:44:24 -263.300189 0.243415 BFGS: 63 09:44:25 -263.366871 0.242994 BFGS: 64 09:44:25 -263.405356 0.309454 BFGS: 65 09:44:26 -263.439687 0.335357 BFGS: 66 09:44:27 -263.470506 0.326676 BFGS: 67 09:44:27 -263.535401 0.345681 BFGS: 68 09:44:28 -263.621393 0.330079 BFGS: 69 09:44:29 -263.699816 0.310636 BFGS: 70 09:44:30 -263.751666 0.322460 BFGS: 71 09:44:31 -263.791565 0.289783 BFGS: 72 09:44:32 -263.804016 0.186811 BFGS: 73 09:44:33 -263.826498 0.200437 BFGS: 74 09:44:33 -263.846742 0.248693 BFGS: 75 09:44:34 -263.879138 0.281467 BFGS: 76 09:44:34 -263.925823 0.337093 BFGS: 77 09:44:35 -263.981711 0.289457 BFGS: 78 09:44:35 -264.023853 0.254617 BFGS: 79 09:44:36 -264.056989 0.250297 BFGS: 80 09:44:36 -264.079651 0.251470 BFGS: 81 09:44:37 -264.092013 0.242248 BFGS: 82 09:44:37 -264.097116 0.234764 BFGS: 83 09:44:38 -264.104508 0.206689 BFGS: 84 09:44:39 -264.115634 0.162857 BFGS: 85 09:44:40 -264.127645 0.117819 BFGS: 86 09:44:40 -264.170525 0.255829 BFGS: 87 09:44:41 -264.388624 0.782829 BFGS: 88 09:44:41 -265.026260 1.729073 BFGS: 89 09:44:42 -265.143051 5.166154 BFGS: 90 09:44:42 -265.214680 3.057133 BFGS: 91 09:44:42 -265.763567 2.488293 BFGS: 92 09:44:42 -266.076776 1.437248 BFGS: 93 09:44:43 -266.468978 1.266873 BFGS: 94 09:44:43 -266.696786 1.283855 BFGS: 95 09:44:44 -266.897806 1.020693 BFGS: 96 09:44:44 -267.094552 0.524627 BFGS: 97 09:44:45 -267.164866 0.563705 BFGS: 98 09:44:45 -267.213255 0.572219 BFGS: 99 09:44:46 -267.304061 0.444723 BFGS: 100 09:44:46 -267.347644 0.214573 BFGS: 101 09:44:47 -267.379705 0.284631 BFGS: 102 09:44:47 -267.412540 0.392078 BFGS: 103 09:44:48 -267.437872 0.330096 BFGS: 104 09:44:48 -267.458450 0.211663 BFGS: 105 09:44:49 -267.470505 0.240596 BFGS: 106 09:44:49 -267.474222 0.243759 BFGS: 107 09:44:50 -267.481777 0.245345 BFGS: 108 09:44:50 -267.492116 0.240969 BFGS: 109 09:44:51 -267.511409 0.233388 BFGS: 110 09:44:52 -267.528681 0.234704 BFGS: 111 09:44:52 -267.544170 0.229971 BFGS: 112 09:44:53 -267.558190 0.209186 BFGS: 113 09:44:53 -267.570340 0.198853 BFGS: 114 09:44:54 -267.580623 0.187811 BFGS: 115 09:44:55 -267.589015 0.175522 BFGS: 116 09:44:56 -267.595674 0.161985 BFGS: 117 09:44:57 -267.600841 0.147458 BFGS: 118 09:44:57 -267.604912 0.132155 BFGS: 119 09:44:58 -267.608419 0.116464 BFGS: 120 09:44:59 -267.611963 0.111994 BFGS: 121 09:44:59 -267.616004 0.115461 BFGS: 122 09:44:59 -267.620758 0.125473 BFGS: 123 09:44:59 -267.626255 0.141798 BFGS: 124 09:44:59 -267.632439 0.154943 BFGS: 125 09:45:00 -267.639219 0.165542 BFGS: 126 09:45:00 -267.646500 0.174155 BFGS: 127 09:45:00 -267.654188 0.181257 BFGS: 128 09:45:00 -267.662194 0.187271 BFGS: 129 09:45:01 -267.670426 0.192596 BFGS: 130 09:45:01 -267.678758 0.197723 BFGS: 131 09:45:01 -267.687463 0.202916 BFGS: 132 09:45:01 -267.696838 0.208202 BFGS: 133 09:45:01 -267.707226 0.213843 BFGS: 134 09:45:01 -267.719046 0.219718 BFGS: 135 09:45:02 -267.732907 0.225873 BFGS: 136 09:45:02 -267.749806 0.232069 BFGS: 137 09:45:02 -267.771598 0.245771 BFGS: 138 09:45:02 -267.802151 0.270144 BFGS: 139 09:45:03 -267.850408 0.305970 BFGS: 140 09:45:04 -267.938264 0.396630 BFGS: 141 09:45:05 -268.090686 0.497187 BFGS: 142 09:45:05 -268.315207 0.565892 BFGS: 143 09:45:05 -268.548005 0.670421 BFGS: 144 09:45:05 -268.720146 0.695919 BFGS: 145 09:45:06 -268.828138 0.691979 BFGS: 146 09:45:06 -268.918391 0.681000 BFGS: 147 09:45:06 -268.993476 0.675287 BFGS: 148 09:45:07 -269.061611 0.652888 BFGS: 149 09:45:07 -269.121459 0.642432 BFGS: 150 09:45:07 -269.175745 0.618783 BFGS: 151 09:45:08 -269.224563 0.604338 BFGS: 152 09:45:08 -269.268635 0.579872 BFGS: 153 09:45:09 -269.308365 0.564234 BFGS: 154 09:45:09 -269.343852 0.537571 BFGS: 155 09:45:09 -269.375699 0.523757 BFGS: 156 09:45:10 -269.403633 0.502379 BFGS: 157 09:45:10 -269.428586 0.496668 BFGS: 158 09:45:10 -269.450419 0.502120 BFGS: 159 09:45:11 -269.470004 0.498688 BFGS: 160 09:45:12 -269.487881 0.502217 BFGS: 161 09:45:13 -269.504918 0.499280 BFGS: 162 09:45:13 -269.522033 0.502070 BFGS: 163 09:45:13 -269.540237 0.498415 BFGS: 164 09:45:14 -269.560488 0.503189 BFGS: 165 09:45:14 -269.583590 0.519735 BFGS: 166 09:45:14 -269.610131 0.536413 BFGS: 167 09:45:14 -269.638021 0.546572 BFGS: 168 09:45:15 -269.667010 0.552133 BFGS: 169 09:45:15 -269.695835 0.556002 BFGS: 170 09:45:15 -269.725538 0.554269 BFGS: 171 09:45:15 -269.755335 0.553441 BFGS: 172 09:45:16 -269.785647 0.547432 BFGS: 173 09:45:16 -269.816029 0.542904 BFGS: 174 09:45:16 -269.846622 0.534191 BFGS: 175 09:45:17 -269.877130 0.526800 BFGS: 176 09:45:17 -269.905728 0.510658 BFGS: 177 09:45:17 -269.934677 0.505914 BFGS: 178 09:45:18 -269.961915 0.495615 BFGS: 179 09:45:18 -269.990331 0.484476 BFGS: 180 09:45:18 -270.018300 0.472067 BFGS: 181 09:45:19 -270.046468 0.461423 BFGS: 182 09:45:19 -270.073915 0.447094 BFGS: 183 09:45:20 -270.101574 0.436404 BFGS: 184 09:45:20 -270.128299 0.421269 BFGS: 185 09:45:20 -270.155248 0.410324 BFGS: 186 09:45:21 -270.180852 0.395058 BFGS: 187 09:45:21 -270.206699 0.384044 BFGS: 188 09:45:22 -270.231289 0.370544 BFGS: 189 09:45:22 -270.256096 0.365690 BFGS: 190 09:45:22 -270.279578 0.358594 BFGS: 191 09:45:22 -270.303220 0.353453 BFGS: 192 09:45:23 -270.325541 0.346583 BFGS: 193 09:45:23 -270.347890 0.341048 BFGS: 194 09:45:23 -270.369015 0.334475 BFGS: 195 09:45:23 -270.389969 0.328572 BFGS: 196 09:45:24 -270.374183 1.281034 BFGS: 197 09:45:24 -270.426163 0.945649 BFGS: 198 09:45:24 -270.460243 0.651682 BFGS: 199 09:45:25 -270.484439 0.543641 BFGS: 200 09:45:25 -270.505987 0.457162 BFGS: 201 09:45:25 -270.525196 0.395032 BFGS: 202 09:45:25 -270.542677 0.342578 BFGS: 203 09:45:26 -270.558689 0.324678 BFGS: 204 09:45:26 -270.573447 0.315167 BFGS: 205 09:45:26 -270.587078 0.306439 BFGS: 206 09:45:27 -270.599747 0.298200 BFGS: 207 09:45:27 -270.611512 0.290882 BFGS: 208 09:45:27 -270.622546 0.286316 BFGS: 209 09:45:28 -270.633111 0.282170 BFGS: 210 09:45:28 -270.643240 0.278330 BFGS: 211 09:45:28 -270.652938 0.274516 BFGS: 212 09:45:28 -270.662290 0.271031 BFGS: 213 09:45:28 -270.671295 0.267488 BFGS: 214 09:45:29 -270.680042 0.264278 BFGS: 215 09:45:29 -270.688544 0.260915 BFGS: 216 09:45:29 -270.696920 0.257883 BFGS: 217 09:45:29 -270.705234 0.254507 BFGS: 218 09:45:29 -270.713719 0.251480 BFGS: 219 09:45:30 -270.722624 0.247586 BFGS: 220 09:45:30 -270.732692 0.244073 BFGS: 221 09:45:30 -270.745438 0.236649 BFGS: 222 09:45:30 -270.758481 0.237808 BFGS: 223 09:45:31 -270.776529 0.269011 BFGS: 224 09:45:31 -270.788511 0.318838 BFGS: 225 09:45:31 -270.800145 0.335194 BFGS: 226 09:45:31 -270.814216 0.343312 BFGS: 227 09:45:32 -270.833017 0.348921 BFGS: 228 09:45:32 -270.855863 0.326420 BFGS: 229 09:45:32 -270.876686 0.302103 BFGS: 230 09:45:32 -270.894649 0.260538 BFGS: 231 09:45:33 -270.911232 0.226645 BFGS: 232 09:45:33 -270.926698 0.184861 BFGS: 233 09:45:33 -270.941052 0.166423 BFGS: 234 09:45:33 -270.954440 0.172511 BFGS: 235 09:45:33 -270.966978 0.181327 BFGS: 236 09:45:33 -270.978850 0.185830 BFGS: 237 09:45:34 -270.990188 0.188720 BFGS: 238 09:45:34 -271.001139 0.194771 BFGS: 239 09:45:34 -271.010860 0.290947 BFGS: 240 09:45:34 -271.019864 0.291828 BFGS: 241 09:45:34 -271.028469 0.334073 BFGS: 242 09:45:35 -271.037487 0.289799 BFGS: 243 09:45:35 -271.045879 0.356494 BFGS: 244 09:45:35 -271.054787 0.317001 BFGS: 245 09:45:35 -271.063692 0.348589 BFGS: 246 09:45:36 -271.073063 0.337207 BFGS: 247 09:45:36 -271.082800 0.347361 BFGS: 248 09:45:36 -271.092975 0.343038 BFGS: 249 09:45:36 -271.103567 0.345515 BFGS: 250 09:45:37 -271.114560 0.342019 BFGS: 251 09:45:37 -271.125933 0.341389 BFGS: 252 09:45:37 -271.137654 0.337560 BFGS: 253 09:45:37 -271.149706 0.335568 BFGS: 254 09:45:38 -271.162052 0.331304 BFGS: 255 09:45:38 -271.174680 0.328822 BFGS: 256 09:45:38 -271.187553 0.324083 BFGS: 257 09:45:38 -271.200671 0.321739 BFGS: 258 09:45:38 -271.213984 0.316182 BFGS: 259 09:45:38 -271.227517 0.314856 BFGS: 260 09:45:38 -271.241181 0.315356 BFGS: 261 09:45:38 -271.255076 0.314150 BFGS: 262 09:45:39 -271.268972 0.315030 BFGS: 263 09:45:39 -271.283212 0.311324 BFGS: 264 09:45:39 -271.297114 0.313959 BFGS: 265 09:45:39 -271.311650 0.306666 BFGS: 266 09:45:39 -271.325481 0.309471 BFGS: 267 09:45:39 -271.339963 0.302841 BFGS: 268 09:45:40 -271.353936 0.301825 BFGS: 269 09:45:40 -271.367974 0.295944 BFGS: 270 09:45:40 -271.381427 0.292184 BFGS: 271 09:45:41 -271.394475 0.285782 BFGS: 272 09:45:41 -271.406962 0.280174 BFGS: 273 09:45:41 -271.419034 0.272678 BFGS: 274 09:45:41 -271.430548 0.265538 BFGS: 275 09:45:41 -271.441659 0.256677 BFGS: 276 09:45:42 -271.452204 0.248122 BFGS: 277 09:45:42 -271.462382 0.237630 BFGS: 278 09:45:42 -271.471979 0.227710 BFGS: 279 09:45:42 -271.481294 0.215110 BFGS: 280 09:45:43 -271.490002 0.203892 BFGS: 281 09:45:43 -271.498643 0.188075 BFGS: 282 09:45:43 -271.506622 0.175743 BFGS: 283 09:45:43 -271.514974 0.154085 BFGS: 284 09:45:44 -271.521695 0.139906 BFGS: 285 09:45:44 -271.528980 0.126640 BFGS: 286 09:45:44 -271.537619 0.109543 BFGS: 287 09:45:44 -271.544743 0.121694 BFGS: 288 09:45:45 -271.550625 0.131830 BFGS: 289 09:45:45 -271.555857 0.133180 BFGS: 290 09:45:45 -271.560718 0.129164 BFGS: 291 09:45:46 -271.565294 0.123393 BFGS: 292 09:45:46 -271.569705 0.125642 BFGS: 293 09:45:47 -271.574067 0.132497 BFGS: 294 09:45:47 -271.578534 0.139322 BFGS: 295 09:45:47 -271.583275 0.145985 BFGS: 296 09:45:48 -271.588510 0.152275 BFGS: 297 09:45:48 -271.594504 0.157994 BFGS: 298 09:45:48 -271.601635 0.162816 BFGS: 299 09:45:49 -271.608705 0.165414 BFGS: 300 09:45:49 -271.615061 0.165728 BFGS: 301 09:45:49 -271.621054 0.164388 BFGS: 302 09:45:49 -271.626846 0.161821 BFGS: 303 09:45:50 -271.632487 0.158351 BFGS: 304 09:45:50 -271.637996 0.154200 BFGS: 305 09:45:50 -271.643367 0.149552 BFGS: 306 09:45:50 -271.648589 0.144542 BFGS: 307 09:45:51 -271.653647 0.139291 BFGS: 308 09:45:51 -271.658533 0.133887 BFGS: 309 09:45:51 -271.663237 0.128412 BFGS: 310 09:45:51 -271.667760 0.122924 BFGS: 311 09:45:51 -271.672104 0.117476 BFGS: 312 09:45:52 -271.676281 0.119657 BFGS: 313 09:45:52 -271.680304 0.132293 BFGS: 314 09:45:52 -271.684190 0.144660 BFGS: 315 09:45:53 -271.687959 0.156656 BFGS: 316 09:45:53 -271.691633 0.168176 BFGS: 317 09:45:53 -271.695234 0.179176 BFGS: 318 09:45:53 -271.698782 0.189602 BFGS: 319 09:45:54 -271.702299 0.199443 BFGS: 320 09:45:54 -271.705801 0.208676 BFGS: 321 09:45:54 -271.709305 0.217310 BFGS: 322 09:45:54 -271.712825 0.225342 BFGS: 323 09:45:54 -271.716373 0.232789 BFGS: 324 09:45:55 -271.719959 0.239662 BFGS: 325 09:45:55 -271.723590 0.245981 BFGS: 326 09:45:55 -271.727271 0.251761 BFGS: 327 09:45:55 -271.731009 0.257026 BFGS: 328 09:45:55 -271.734805 0.261789 BFGS: 329 09:45:55 -271.738662 0.266075 BFGS: 330 09:45:56 -271.742582 0.269897 BFGS: 331 09:45:56 -271.746563 0.273275 BFGS: 332 09:45:56 -271.750607 0.276224 BFGS: 333 09:45:56 -271.754712 0.278759 BFGS: 334 09:45:56 -271.758877 0.280893 BFGS: 335 09:45:57 -271.763099 0.282641 BFGS: 336 09:45:57 -271.767379 0.284011 BFGS: 337 09:45:57 -271.771711 0.285017 BFGS: 338 09:45:57 -271.776095 0.285666 BFGS: 339 09:45:58 -271.780527 0.285969 BFGS: 340 09:45:58 -271.785004 0.285930 BFGS: 341 09:45:58 -271.789523 0.285559 BFGS: 342 09:45:58 -271.794080 0.284859 BFGS: 343 09:45:59 -271.798671 0.283838 BFGS: 344 09:45:59 -271.803293 0.282497 BFGS: 345 09:45:59 -271.807941 0.280843 BFGS: 346 09:45:59 -271.812611 0.278873 BFGS: 347 09:46:00 -271.817298 0.276596 BFGS: 348 09:46:00 -271.821997 0.274005 BFGS: 349 09:46:00 -271.826703 0.271109 BFGS: 350 09:46:01 -271.831412 0.267899 BFGS: 351 09:46:01 -271.836116 0.264381 BFGS: 352 09:46:02 -271.840810 0.260545 BFGS: 353 09:46:02 -271.845489 0.256398 BFGS: 354 09:46:02 -271.850144 0.251922 BFGS: 355 09:46:03 -271.854770 0.247129 BFGS: 356 09:46:03 -271.859358 0.241991 BFGS: 357 09:46:03 -271.863902 0.236526 BFGS: 358 09:46:03 -271.868392 0.230693 BFGS: 359 09:46:04 -271.872820 0.224520 BFGS: 360 09:46:04 -271.877176 0.217943 BFGS: 361 09:46:04 -271.881450 0.211010 BFGS: 362 09:46:05 -271.885632 0.203616 BFGS: 363 09:46:05 -271.889707 0.195854 BFGS: 364 09:46:05 -271.893667 0.187535 BFGS: 365 09:46:05 -271.897492 0.178849 BFGS: 366 09:46:05 -271.901173 0.169432 BFGS: 367 09:46:06 -271.904684 0.159695 BFGS: 368 09:46:06 -271.908018 0.148871 BFGS: 369 09:46:06 -271.911132 0.137924 BFGS: 370 09:46:06 -271.914029 0.125049 BFGS: 371 09:46:06 -271.916632 0.112770 BFGS: 372 09:46:06 -271.917382 0.200602 BFGS: 373 09:46:07 -271.918594 0.124635 BFGS: 374 09:46:07 -271.919397 0.105491 BFGS: 375 09:46:07 -271.920587 0.067353 BFGS: 376 09:46:07 -271.919699 0.249834 BFGS: 377 09:46:07 -271.921123 0.036200 BFGS: 378 09:46:07 -271.921393 0.036746 BFGS: 379 09:46:08 -271.921938 0.036940 BFGS: 380 09:46:08 -271.922408 0.037803 BFGS: 381 09:46:08 -271.922810 0.038849 BFGS: 382 09:46:08 -271.923157 0.040196 BFGS: 383 09:46:08 -271.923483 0.041708 BFGS: 384 09:46:09 -271.923851 0.043268 BFGS: 385 09:46:09 -271.924358 0.044765 BFGS: 386 09:46:09 -271.925134 0.045826 BFGS: 387 09:46:09 -271.926372 0.046061 BFGS: 388 09:46:09 -271.927856 0.044661 BFGS: 389 09:46:09 -271.929512 0.041505 BFGS: 390 09:46:10 -271.931146 0.036617 BFGS: 391 09:46:10 -271.932495 0.030929 BFGS: 392 09:46:10 -271.933590 0.025582 BFGS: 393 09:46:10 -271.934415 0.020068 BFGS: 394 09:46:10 -271.934903 0.013669 BFGS: 395 09:46:11 -271.935088 0.007802 BFGS: 396 09:46:11 -271.935105 0.005754 BFGS: 397 09:46:11 -271.935112 0.002857 BFGS: 398 09:46:11 -271.935114 0.001495 BFGS: 399 09:46:11 -271.935114 0.000604 BFGS: 400 09:46:11 -271.935114 0.000211 BFGS: 401 09:46:12 -271.935114 0.000346 BFGS: 402 09:46:12 -271.935114 0.000142 BFGS: 403 09:46:12 -271.935114 0.000072 BFGS: 404 09:46:12 -271.935114 0.000016 BFGS: 405 09:46:12 -271.935114 0.000015 BFGS: 406 09:46:13 -271.935114 0.000003 BFGS: 407 09:46:13 -271.935114 0.000003 BFGS: 408 09:46:13 -271.935114 0.000001 BFGS: 409 09:46:13 -271.935114 0.000000 BFGS: 410 09:46:13 -271.935114 0.000000 BFGS: 411 09:46:14 -271.935114 0.000000 BFGS: 412 09:46:14 -271.935114 0.000000 BFGS: 413 09:46:14 -271.935114 0.000000 BFGS: 414 09:46:15 -271.935114 0.000000 BFGS: 415 09:46:15 -271.935114 0.000000 BFGS: 416 09:46:15 -271.935114 0.000000 Minimization converged after 416 steps. Maximum force component: 5.574505492628169e-09 eV/Angstrom Maximum stress component: 1.552628137757775e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', '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', '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 = [[0.00000000e+00 1.32261218e-01 2.50000000e-01] [0.00000000e+00 8.67738782e-01 7.50000000e-01] [5.00000000e-01 6.32261218e-01 2.50000000e-01] [5.00000000e-01 3.67738782e-01 7.50000000e-01] [3.88732102e-01 1.38122874e-16 0.00000000e+00] [6.11267898e-01 1.38122874e-16 5.00000000e-01] [8.88732102e-01 5.00000000e-01 7.72843630e-34] [1.11267898e-01 5.00000000e-01 5.00000000e-01] [6.11267898e-01 1.38122874e-16 0.00000000e+00] [3.88732102e-01 1.38122874e-16 5.00000000e-01] [1.11267898e-01 5.00000000e-01 0.00000000e+00] [8.88732102e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 7.57688624e-01 5.92628834e-01] [3.82197804e-36 2.42311376e-01 9.26288341e-02] [3.02345594e-36 7.57688624e-01 9.07371166e-01] [7.61126937e-36 2.42311376e-01 4.07371166e-01] [5.00000000e-01 2.57688624e-01 5.92628834e-01] [5.00000000e-01 7.42311376e-01 9.26288341e-02] [5.00000000e-01 2.57688624e-01 9.07371166e-01] [5.00000000e-01 7.42311376e-01 4.07371166e-01] [0.00000000e+00 5.89224009e-01 5.47374855e-01] [7.20324247e-37 4.10775991e-01 4.73748546e-02] [4.83150010e-36 5.89224009e-01 9.52625145e-01] [9.46160998e-36 4.10775991e-01 4.52625145e-01] [5.00000000e-01 8.92240090e-02 5.47374855e-01] [5.00000000e-01 9.10775991e-01 4.73748546e-02] [5.00000000e-01 8.92240090e-02 9.52625145e-01] [5.00000000e-01 9.10775991e-01 4.52625145e-01] [1.20382381e-01 5.38503272e-02 2.50000000e-01] [8.79617619e-01 9.46149673e-01 7.50000000e-01] [8.79617619e-01 5.38503272e-02 2.50000000e-01] [1.20382381e-01 9.46149673e-01 7.50000000e-01] [6.20382381e-01 5.53850327e-01 2.50000000e-01] [3.79617619e-01 4.46149673e-01 7.50000000e-01] [3.79617619e-01 5.53850327e-01 2.50000000e-01] [6.20382381e-01 4.46149673e-01 7.50000000e-01] [3.79557552e-01 3.79096320e-01 2.50000000e-01] [6.20442448e-01 6.20903680e-01 7.50000000e-01] [6.20442448e-01 3.79096320e-01 2.50000000e-01] [3.79557552e-01 6.20903680e-01 7.50000000e-01] [8.79557552e-01 8.79096320e-01 2.50000000e-01] [1.20442448e-01 1.20903680e-01 7.50000000e-01] [1.20442448e-01 8.79096320e-01 2.50000000e-01] [8.79557552e-01 1.20903680e-01 7.50000000e-01] [6.44529555e-01 2.95622745e-01 4.24071353e-01] [3.55470445e-01 7.04377255e-01 9.24071353e-01] [3.55470445e-01 2.95622745e-01 7.59286472e-02] [6.44529555e-01 7.04377255e-01 5.75928647e-01] [1.44529555e-01 7.95622745e-01 4.24071353e-01] [8.55470445e-01 2.04377255e-01 9.24071353e-01] [8.55470445e-01 7.95622745e-01 7.59286472e-02] [1.44529555e-01 2.04377255e-01 5.75928647e-01] [3.55470445e-01 7.04377255e-01 5.75928647e-01] [6.44529555e-01 2.95622745e-01 7.59286472e-02] [6.44529555e-01 7.04377255e-01 9.24071353e-01] [3.55470445e-01 2.95622745e-01 4.24071353e-01] [8.55470445e-01 2.04377255e-01 5.75928647e-01] [1.44529555e-01 7.95622745e-01 7.59286472e-02] [1.44529555e-01 2.04377255e-01 9.24071353e-01] [8.55470445e-01 7.95622745e-01 4.24071353e-01] [6.84594765e-01 1.30013339e-01 4.26618262e-01] [3.15405235e-01 8.69986661e-01 9.26618262e-01] [3.15405235e-01 1.30013339e-01 7.33817380e-02] [6.84594765e-01 8.69986661e-01 5.73381738e-01] [1.84594765e-01 6.30013339e-01 4.26618262e-01] [8.15405235e-01 3.69986661e-01 9.26618262e-01] [8.15405235e-01 6.30013339e-01 7.33817380e-02] [1.84594765e-01 3.69986661e-01 5.73381738e-01] [3.15405235e-01 8.69986661e-01 5.73381738e-01] [6.84594765e-01 1.30013339e-01 7.33817380e-02] [6.84594765e-01 8.69986661e-01 9.26618262e-01] [3.15405235e-01 1.30013339e-01 4.26618262e-01] [8.15405235e-01 3.69986661e-01 5.73381738e-01] [1.84594765e-01 6.30013339e-01 7.33817380e-02] [1.84594765e-01 3.69986661e-01 9.26618262e-01] [8.15405235e-01 6.30013339e-01 4.26618262e-01] [8.14665531e-01 1.17081662e-01 4.11581229e-01] [1.85334469e-01 8.82918338e-01 9.11581229e-01] [1.85334469e-01 1.17081662e-01 8.84187712e-02] [8.14665531e-01 8.82918338e-01 5.88418771e-01] [3.14665531e-01 6.17081662e-01 4.11581229e-01] [6.85334469e-01 3.82918338e-01 9.11581229e-01] [6.85334469e-01 6.17081662e-01 8.84187712e-02] [3.14665531e-01 3.82918338e-01 5.88418771e-01] [1.85334469e-01 8.82918338e-01 5.88418771e-01] [8.14665531e-01 1.17081662e-01 8.84187712e-02] [8.14665531e-01 8.82918338e-01 9.11581229e-01] [1.85334469e-01 1.17081662e-01 4.11581229e-01] [6.85334469e-01 3.82918338e-01 5.88418771e-01] [3.14665531e-01 6.17081662e-01 8.84187712e-02] [3.14665531e-01 3.82918338e-01 9.11581229e-01] [6.85334469e-01 6.17081662e-01 4.11581229e-01]] cellpar = Cell([[16.984575130508258, 9.474838213213996e-36, 0.0], [-2.0060922550863985e-36, 12.750717264249676, 0.0], [0.0, 0.0, 10.905114511248888]]) forces = [[-6.41306478e-47 4.07614234e-10 -8.60261850e-30] [ 6.41306478e-47 -4.07614234e-10 6.45196388e-30] [-6.41306478e-47 4.07614234e-10 0.00000000e+00] [ 6.41306478e-47 -4.07614234e-10 2.15065463e-30] [ 4.64848365e-09 2.59315468e-45 0.00000000e+00] [-4.64848365e-09 -5.02927118e-30 -4.30130925e-30] [ 4.64848365e-09 2.59315468e-45 0.00000000e+00] [-4.64848365e-09 -2.51463559e-30 3.22598194e-30] [-4.64848365e-09 -2.59315468e-45 -2.15065463e-30] [ 4.64848365e-09 2.59315468e-45 0.00000000e+00] [-4.64848365e-09 -2.59315468e-45 -3.76364560e-30] [ 4.64848365e-09 2.59315468e-45 0.00000000e+00] [-5.05141189e-46 3.21067611e-09 3.53031346e-10] [ 5.05141189e-46 -3.21067611e-09 3.53031346e-10] [-5.05141189e-46 3.21067611e-09 -3.53031346e-10] [ 5.05141189e-46 -3.21067611e-09 -3.53031346e-10] [-5.05141189e-46 3.21067611e-09 3.53031346e-10] [ 5.05141189e-46 -3.21067611e-09 3.53031346e-10] [-5.05141189e-46 3.21067611e-09 -3.53031346e-10] [ 5.05141189e-46 -3.21067611e-09 -3.53031346e-10] [-8.77046527e-46 5.57450549e-09 4.42147279e-09] [ 8.77046527e-46 -5.57450549e-09 4.42147279e-09] [ 1.67480841e-30 5.57450549e-09 -4.42147279e-09] [-1.67480841e-30 -5.57450549e-09 -4.42147279e-09] [-8.77046527e-46 5.57450549e-09 4.42147279e-09] [ 8.77046527e-46 -5.57450549e-09 4.42147279e-09] [ 1.67480841e-30 5.57450549e-09 -4.42147279e-09] [-1.67480841e-30 -5.57450549e-09 -4.42147279e-09] [ 1.63872757e-09 2.79628837e-10 -8.06495485e-31] [-1.63872757e-09 -2.79628837e-10 0.00000000e+00] [-1.63872757e-09 2.79628837e-10 0.00000000e+00] [ 1.63872757e-09 -2.79628837e-10 0.00000000e+00] [ 1.63872757e-09 2.79628837e-10 -2.68831828e-31] [-1.63872757e-09 -2.79628837e-10 0.00000000e+00] [-1.63872757e-09 2.79628837e-10 5.37663657e-31] [ 1.63872757e-09 -2.79628837e-10 0.00000000e+00] [-1.47590231e-09 5.37358352e-13 -1.72052370e-29] [ 1.47590231e-09 -5.37358352e-13 0.00000000e+00] [ 1.47590231e-09 5.37358352e-13 -1.72052370e-29] [-1.47590231e-09 -5.37358352e-13 1.72052370e-29] [-1.47590231e-09 5.37358352e-13 -1.72052370e-29] [ 1.47590231e-09 -5.37358352e-13 8.60261850e-30] [ 1.47590231e-09 5.37358352e-13 -1.72052370e-29] [-1.47590231e-09 -5.37358352e-13 2.15065463e-29] [-1.58312773e-09 3.60862331e-09 -4.16285910e-10] [ 1.58312773e-09 -3.60862331e-09 -4.16285910e-10] [ 1.58312773e-09 3.60862331e-09 4.16285910e-10] [-1.58312773e-09 -3.60862331e-09 4.16285910e-10] [-1.58312773e-09 3.60862331e-09 -4.16285910e-10] [ 1.58312773e-09 -3.60862331e-09 -4.16285910e-10] [ 1.58312773e-09 3.60862331e-09 4.16285910e-10] [-1.58312773e-09 -3.60862331e-09 4.16285910e-10] [ 1.58312773e-09 -3.60862331e-09 4.16285910e-10] [-1.58312773e-09 3.60862331e-09 4.16285910e-10] [-1.58312773e-09 -3.60862331e-09 -4.16285910e-10] [ 1.58312773e-09 3.60862331e-09 -4.16285910e-10] [ 1.58312773e-09 -3.60862331e-09 4.16285910e-10] [-1.58312773e-09 3.60862331e-09 4.16285910e-10] [-1.58312773e-09 -3.60862331e-09 -4.16285910e-10] [ 1.58312773e-09 3.60862331e-09 -4.16285910e-10] [ 1.80076337e-09 -2.40278476e-09 -1.56946319e-10] [-1.80076337e-09 2.40278476e-09 -1.56946319e-10] [-1.80076337e-09 -2.40278476e-09 1.56946319e-10] [ 1.80076337e-09 2.40278476e-09 1.56946319e-10] [ 1.80076337e-09 -2.40278476e-09 -1.56946319e-10] [-1.80076337e-09 2.40278476e-09 -1.56946319e-10] [-1.80076337e-09 -2.40278476e-09 1.56946319e-10] [ 1.80076337e-09 2.40278476e-09 1.56946319e-10] [-1.80076337e-09 2.40278476e-09 1.56946319e-10] [ 1.80076337e-09 -2.40278476e-09 1.56946319e-10] [ 1.80076337e-09 2.40278476e-09 -1.56946319e-10] [-1.80076337e-09 -2.40278476e-09 -1.56946319e-10] [-1.80076337e-09 2.40278476e-09 1.56946319e-10] [ 1.80076337e-09 -2.40278476e-09 1.56946319e-10] [ 1.80076337e-09 2.40278476e-09 -1.56946319e-10] [-1.80076337e-09 -2.40278476e-09 -1.56946319e-10] [ 2.35583384e-09 -6.57062148e-10 -9.31682799e-10] [-2.35583384e-09 6.57062148e-10 -9.31682799e-10] [-2.35583384e-09 -6.57062148e-10 9.31682799e-10] [ 2.35583384e-09 6.57062148e-10 9.31682799e-10] [ 2.35583384e-09 -6.57062148e-10 -9.31682799e-10] [-2.35583384e-09 6.57062148e-10 -9.31682799e-10] [-2.35583384e-09 -6.57062148e-10 9.31682799e-10] [ 2.35583384e-09 6.57062148e-10 9.31682799e-10] [-2.35583384e-09 6.57062148e-10 9.31682799e-10] [ 2.35583384e-09 -6.57062148e-10 9.31682799e-10] [ 2.35583384e-09 6.57062148e-10 -9.31682799e-10] [-2.35583384e-09 -6.57062148e-10 -9.31682799e-10] [-2.35583384e-09 6.57062148e-10 9.31682799e-10] [ 2.35583384e-09 -6.57062148e-10 9.31682799e-10] [ 2.35583384e-09 6.57062148e-10 -9.31682799e-10] [-2.35583384e-09 -6.57062148e-10 -9.31682799e-10]] stress = [-6.62931889e-11 -1.55262814e-10 -2.83889647e-11 0.00000000e+00 0.00000000e+00 -1.45703882e-32] energy per atom = -2.9558164608467137 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0