element(s): ['Si'] AFLOW prototype label: A_tP106_137_a5g4h Parameter names: ['a', 'c/a', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1614', '2.3850257', '0.93992864', '0.19609985', '0.87847441', '0.10226691', '0.13030281', '0.77487209', '0.98453855', '0.85341975', '0.13332475', '0.92680675', '0.43292986', '0.065760748', '0.72131569', '0.45643579', '0.87171028', '0.86152967', '0.57092716', '0.9958931', '0.93303081', '0.43052092', '0.13256247', '0.98508065'] model name: ThreeBodyCluster_Gong_Gong_1993_Si__MO_407755720412_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.18992864 0.94609985] [0. 0.12847441 0.85226691] [0. 0.38030281 0.52487209] [0. 0.23453855 0.60341975] [0. 0.38332475 0.67680675] [0.18292986 0.31576075 0.47131569] [0.20643579 0.12171028 0.61152967] [0.32092716 0.2458931 0.68303081] [0.18052092 0.38256247 0.73508065]] spacegroup = 137 cell = [[10.1614, 0, 0], [0, 10.1614, 0], [0, 0, 24.2352]] ========================================= Step Time Energy fmax BFGS: 0 16:37:06 -474.467654 1.362277 BFGS: 1 16:37:06 -475.449865 1.084787 BFGS: 2 16:37:06 -476.890298 0.677634 BFGS: 3 16:37:07 -477.460526 0.718031 BFGS: 4 16:37:07 -477.992632 0.660205 BFGS: 5 16:37:07 -478.591923 0.503328 BFGS: 6 16:37:08 -478.879969 0.372149 BFGS: 7 16:37:08 -479.003797 0.371922 BFGS: 8 16:37:08 -479.111123 0.374503 BFGS: 9 16:37:08 -479.199214 0.374760 BFGS: 10 16:37:08 -479.262349 0.370855 BFGS: 11 16:37:08 -479.301223 0.364428 BFGS: 12 16:37:09 -479.328774 0.357554 BFGS: 13 16:37:09 -479.353356 0.351049 BFGS: 14 16:37:09 -479.383271 0.343708 BFGS: 15 16:37:09 -479.418503 0.335920 BFGS: 16 16:37:09 -479.453733 0.328647 BFGS: 17 16:37:10 -479.489016 0.321499 BFGS: 18 16:37:10 -479.523502 0.314427 BFGS: 19 16:37:10 -479.556555 0.307508 BFGS: 20 16:37:10 -479.587924 0.300858 BFGS: 21 16:37:11 -479.617680 0.294606 BFGS: 22 16:37:11 -479.646084 0.288872 BFGS: 23 16:37:11 -479.673474 0.283761 BFGS: 24 16:37:12 -479.700194 0.279365 BFGS: 25 16:37:12 -479.726564 0.275753 BFGS: 26 16:37:12 -479.752871 0.272966 BFGS: 27 16:37:13 -479.779366 0.270790 BFGS: 28 16:37:13 -479.806513 0.269207 BFGS: 29 16:37:14 -479.834612 0.268183 BFGS: 30 16:37:14 -479.863799 0.267665 BFGS: 31 16:37:14 -479.894101 0.267596 BFGS: 32 16:37:15 -479.925488 0.280723 BFGS: 33 16:37:15 -479.957895 0.305556 BFGS: 34 16:37:15 -479.991245 0.331478 BFGS: 35 16:37:15 -480.025456 0.358360 BFGS: 36 16:37:16 -480.060444 0.386077 BFGS: 37 16:37:16 -480.096127 0.414506 BFGS: 38 16:37:16 -480.132421 0.443526 BFGS: 39 16:37:16 -480.169238 0.477733 BFGS: 40 16:37:17 -480.206487 0.520946 BFGS: 41 16:37:17 -480.244067 0.565025 BFGS: 42 16:37:17 -480.281867 0.609844 BFGS: 43 16:37:17 -480.319758 0.655292 BFGS: 44 16:37:18 -480.357595 0.701272 BFGS: 45 16:37:18 -480.395212 0.747694 BFGS: 46 16:37:18 -480.432421 0.794478 BFGS: 47 16:37:18 -480.469015 0.841553 BFGS: 48 16:37:19 -480.504773 0.888850 BFGS: 49 16:37:19 -480.539496 0.936305 BFGS: 50 16:37:20 -480.573244 0.983889 BFGS: 51 16:37:20 -480.605890 1.031325 BFGS: 52 16:37:20 -480.637519 1.078522 BFGS: 53 16:37:20 -480.668203 1.125423 BFGS: 54 16:37:21 -480.698042 1.171952 BFGS: 55 16:37:21 -480.727176 1.217990 BFGS: 56 16:37:21 -480.755782 1.263389 BFGS: 57 16:37:21 -480.784066 1.307983 BFGS: 58 16:37:22 -480.812245 1.351595 BFGS: 59 16:37:22 -480.840535 1.394050 BFGS: 60 16:37:22 -480.869136 1.435178 BFGS: 61 16:37:23 -480.898230 1.474815 BFGS: 62 16:37:23 -480.927976 1.512813 BFGS: 63 16:37:23 -480.958514 1.549038 BFGS: 64 16:37:24 -480.989956 1.583380 BFGS: 65 16:37:24 -481.022395 1.615754 BFGS: 66 16:37:24 -481.055898 1.646103 BFGS: 67 16:37:24 -481.090508 1.674399 BFGS: 68 16:37:25 -481.126247 1.700641 BFGS: 69 16:37:25 -481.163115 1.724855 BFGS: 70 16:37:26 -481.201096 1.747090 BFGS: 71 16:37:26 -481.240157 1.767411 BFGS: 72 16:37:26 -481.280253 1.785899 BFGS: 73 16:37:27 -481.321331 1.802645 BFGS: 74 16:37:27 -481.363328 1.817749 BFGS: 75 16:37:28 -481.406180 1.831317 BFGS: 76 16:37:28 -481.449817 1.843455 BFGS: 77 16:37:28 -481.494170 1.854273 BFGS: 78 16:37:28 -481.539168 1.863880 BFGS: 79 16:37:29 -481.584744 1.872383 BFGS: 80 16:37:29 -481.630831 1.879888 BFGS: 81 16:37:29 -481.677366 1.886498 BFGS: 82 16:37:29 -481.724292 1.892311 BFGS: 83 16:37:30 -481.771553 1.897421 BFGS: 84 16:37:30 -481.819102 1.901917 BFGS: 85 16:37:30 -481.866898 1.905882 BFGS: 86 16:37:30 -481.914904 1.909391 BFGS: 87 16:37:30 -481.963093 1.912510 BFGS: 88 16:37:31 -482.011442 1.915299 BFGS: 89 16:37:31 -482.059934 1.917807 BFGS: 90 16:37:31 -482.108559 1.920072 BFGS: 91 16:37:31 -482.157306 1.922127 BFGS: 92 16:37:32 -482.206167 1.923995 BFGS: 93 16:37:32 -482.255136 1.925687 BFGS: 94 16:37:32 -482.304216 1.927189 BFGS: 95 16:37:32 -482.353430 1.928461 BFGS: 96 16:37:33 -482.402805 1.929457 BFGS: 97 16:37:33 -482.452370 1.930130 BFGS: 98 16:37:33 -482.502157 1.930435 BFGS: 99 16:37:33 -482.552195 1.930327 BFGS: 100 16:37:33 -482.602514 1.929761 BFGS: 101 16:37:33 -482.653142 1.928696 BFGS: 102 16:37:34 -482.704106 1.927090 BFGS: 103 16:37:34 -482.755431 1.924904 BFGS: 104 16:37:34 -482.807139 1.922099 BFGS: 105 16:37:34 -482.859252 1.918643 BFGS: 106 16:37:34 -482.911787 1.914501 BFGS: 107 16:37:34 -482.964761 1.909646 BFGS: 108 16:37:35 -483.018185 1.904051 BFGS: 109 16:37:35 -483.072071 1.897692 BFGS: 110 16:37:35 -483.126426 1.890552 BFGS: 111 16:37:35 -483.181255 1.882615 BFGS: 112 16:37:35 -483.236562 1.873868 BFGS: 113 16:37:36 -483.292346 1.864303 BFGS: 114 16:37:36 -483.348608 1.853915 BFGS: 115 16:37:36 -483.405345 1.842702 BFGS: 116 16:37:36 -483.462553 1.830667 BFGS: 117 16:37:36 -483.520227 1.817813 BFGS: 118 16:37:36 -483.578362 1.804148 BFGS: 119 16:37:37 -483.636953 1.789682 BFGS: 120 16:37:37 -483.695994 1.774427 BFGS: 121 16:37:37 -483.755482 1.758396 BFGS: 122 16:37:37 -483.815413 1.741604 BFGS: 123 16:37:37 -483.875785 1.724068 BFGS: 124 16:37:38 -483.936599 1.705806 BFGS: 125 16:37:38 -483.997857 1.686835 BFGS: 126 16:37:38 -484.059563 1.667173 BFGS: 127 16:37:38 -484.121726 1.646837 BFGS: 128 16:37:38 -484.184355 1.625845 BFGS: 129 16:37:38 -484.247462 1.604212 BFGS: 130 16:37:39 -484.311064 1.581952 BFGS: 131 16:37:39 -484.375177 1.559078 BFGS: 132 16:37:39 -484.439816 1.535599 BFGS: 133 16:37:39 -484.504999 1.511524 BFGS: 134 16:37:40 -484.570738 1.486857 BFGS: 135 16:37:40 -484.637039 1.461598 BFGS: 136 16:37:40 -484.703901 1.435747 BFGS: 137 16:37:40 -484.771308 1.409297 BFGS: 138 16:37:40 -484.839228 1.382242 BFGS: 139 16:37:40 -484.907608 1.354573 BFGS: 140 16:37:41 -484.976370 1.326279 BFGS: 141 16:37:41 -485.045411 1.297354 BFGS: 142 16:37:41 -485.114600 1.267796 BFGS: 143 16:37:42 -485.183781 1.237611 BFGS: 144 16:37:42 -485.252781 1.206818 BFGS: 145 16:37:42 -485.321419 1.175452 BFGS: 146 16:37:42 -485.389513 1.143571 BFGS: 147 16:37:43 -485.456900 1.115134 BFGS: 148 16:37:43 -485.523444 1.091957 BFGS: 149 16:37:43 -485.589049 1.068035 BFGS: 150 16:37:43 -485.653668 1.043501 BFGS: 151 16:37:43 -485.717305 1.018507 BFGS: 152 16:37:44 -485.779393 0.993478 BFGS: 153 16:37:44 -485.839843 1.002122 BFGS: 154 16:37:44 -485.898983 1.011561 BFGS: 155 16:37:44 -485.957172 1.020694 BFGS: 156 16:37:44 -486.014797 1.029613 BFGS: 157 16:37:44 -486.072269 1.038409 BFGS: 158 16:37:45 -486.129975 1.047163 BFGS: 159 16:37:45 -486.191643 1.056208 BFGS: 160 16:37:45 -486.260920 1.064649 BFGS: 161 16:37:45 -486.341947 1.072994 BFGS: 162 16:37:45 -486.437513 1.080584 BFGS: 163 16:37:46 -486.551201 1.088175 BFGS: 164 16:37:46 -486.684136 1.095494 BFGS: 165 16:37:46 -486.837968 1.103052 BFGS: 166 16:37:46 -487.011761 1.110552 BFGS: 167 16:37:46 -487.203795 1.118060 BFGS: 168 16:37:47 -487.408684 1.125157 BFGS: 169 16:37:47 -487.619696 1.131717 BFGS: 170 16:37:47 -487.827678 1.137471 BFGS: 171 16:37:47 -488.023968 1.142571 BFGS: 172 16:37:47 -488.232079 1.147116 BFGS: 173 16:37:48 -488.453633 1.150541 BFGS: 174 16:37:48 -488.667359 1.149854 BFGS: 175 16:37:48 -488.839233 1.144391 BFGS: 176 16:37:48 -488.992730 1.138510 BFGS: 177 16:37:48 -489.119396 1.129627 BFGS: 178 16:37:48 -489.235257 1.121472 BFGS: 179 16:37:48 -489.335166 1.111275 BFGS: 180 16:37:49 -489.429057 1.101795 BFGS: 181 16:37:49 -489.513766 1.094367 BFGS: 182 16:37:49 -489.594921 1.093447 BFGS: 183 16:37:49 -489.671035 1.093233 BFGS: 184 16:37:49 -489.744991 1.089583 BFGS: 185 16:37:49 -489.816328 1.086253 BFGS: 186 16:37:50 -489.886432 1.080827 BFGS: 187 16:37:50 -489.955280 1.075289 BFGS: 188 16:37:50 -490.023516 1.068520 BFGS: 189 16:37:50 -490.091236 1.061428 BFGS: 190 16:37:50 -490.158736 1.053576 BFGS: 191 16:37:50 -490.226102 1.045348 BFGS: 192 16:37:50 -490.293462 1.036604 BFGS: 193 16:37:51 -490.360864 1.027499 BFGS: 194 16:37:51 -490.428353 1.018001 BFGS: 195 16:37:51 -490.495942 1.008175 BFGS: 196 16:37:51 -490.563633 0.998021 BFGS: 197 16:37:51 -490.631411 0.987566 BFGS: 198 16:37:52 -490.699255 0.977300 BFGS: 199 16:37:52 -490.767135 0.967142 BFGS: 200 16:37:52 -490.835016 0.956356 BFGS: 201 16:37:52 -490.902860 0.944934 BFGS: 202 16:37:52 -490.970626 0.932862 BFGS: 203 16:37:53 -491.038270 0.920118 BFGS: 204 16:37:53 -491.105751 0.906675 BFGS: 205 16:37:53 -491.173024 0.893458 BFGS: 206 16:37:53 -491.240048 0.880302 BFGS: 207 16:37:54 -491.306785 0.866787 BFGS: 208 16:37:54 -491.373198 0.852886 BFGS: 209 16:37:54 -491.439255 0.838573 BFGS: 210 16:37:54 -491.504932 0.823816 BFGS: 211 16:37:55 -491.570209 0.808582 BFGS: 212 16:37:55 -491.635079 0.792836 BFGS: 213 16:37:55 -491.699543 0.776545 BFGS: 214 16:37:55 -491.763620 0.759678 BFGS: 215 16:37:55 -491.827340 0.742213 BFGS: 216 16:37:55 -491.890754 0.724143 BFGS: 217 16:37:56 -491.953930 0.705490 BFGS: 218 16:37:56 -492.016956 0.686331 BFGS: 219 16:37:56 -492.079987 0.666984 BFGS: 220 16:37:56 -492.143165 0.647350 BFGS: 221 16:37:56 -492.206714 0.627344 BFGS: 222 16:37:56 -492.270853 0.606958 BFGS: 223 16:37:57 -492.335780 0.586183 BFGS: 224 16:37:57 -492.401681 0.576887 BFGS: 225 16:37:57 -492.468723 0.592006 BFGS: 226 16:37:57 -492.537050 0.606910 BFGS: 227 16:37:57 -492.606781 0.621549 BFGS: 228 16:37:57 -492.678008 0.635879 BFGS: 229 16:37:58 -492.750791 0.649857 BFGS: 230 16:37:58 -492.825162 0.663450 BFGS: 231 16:37:58 -492.901118 0.676628 BFGS: 232 16:37:58 -492.978629 0.689371 BFGS: 233 16:37:58 -493.057631 0.701666 BFGS: 234 16:37:58 -493.138039 0.713507 BFGS: 235 16:37:58 -493.219739 0.724896 BFGS: 236 16:37:59 -493.302597 0.735841 BFGS: 237 16:37:59 -493.386461 0.746361 BFGS: 238 16:37:59 -493.471159 0.756480 BFGS: 239 16:37:59 -493.556496 0.766235 BFGS: 240 16:37:59 -493.642214 0.775688 BFGS: 241 16:38:00 -493.728938 0.784599 BFGS: 242 16:38:00 -493.817153 0.792770 BFGS: 243 16:38:00 -493.907210 0.800047 BFGS: 244 16:38:00 -493.999334 0.806320 BFGS: 245 16:38:00 -494.093572 0.811545 BFGS: 246 16:38:01 -494.189765 0.815756 BFGS: 247 16:38:01 -494.287584 0.819059 BFGS: 248 16:38:01 -494.386593 0.821607 BFGS: 249 16:38:01 -494.486331 0.823567 BFGS: 250 16:38:01 -494.586368 0.825100 BFGS: 251 16:38:02 -494.686338 0.826340 BFGS: 252 16:38:02 -494.785949 0.827393 BFGS: 253 16:38:02 -494.884974 0.828340 BFGS: 254 16:38:02 -494.983243 0.829235 BFGS: 255 16:38:02 -495.080634 0.830118 BFGS: 256 16:38:02 -495.177055 0.831011 BFGS: 257 16:38:02 -495.272446 0.831928 BFGS: 258 16:38:02 -495.366761 0.832876 BFGS: 259 16:38:02 -495.459972 0.833854 BFGS: 260 16:38:03 -495.552061 0.834860 BFGS: 261 16:38:03 -495.643017 0.835891 BFGS: 262 16:38:03 -495.732834 0.836939 BFGS: 263 16:38:03 -495.821512 0.838000 BFGS: 264 16:38:03 -495.909052 0.839066 BFGS: 265 16:38:03 -495.995459 0.840131 BFGS: 266 16:38:04 -496.080737 0.841189 BFGS: 267 16:38:04 -496.164893 0.842235 BFGS: 268 16:38:04 -496.247935 0.843265 BFGS: 269 16:38:04 -496.329871 0.844273 BFGS: 270 16:38:04 -496.410711 0.858125 BFGS: 271 16:38:04 -496.490464 0.883799 BFGS: 272 16:38:04 -496.569141 0.909546 BFGS: 273 16:38:05 -496.646753 0.935354 BFGS: 274 16:38:05 -496.723312 0.961211 BFGS: 275 16:38:05 -496.798831 0.987107 BFGS: 276 16:38:05 -496.873324 1.013031 BFGS: 277 16:38:05 -496.946808 1.038973 BFGS: 278 16:38:05 -497.019298 1.064924 BFGS: 279 16:38:05 -497.090813 1.090876 BFGS: 280 16:38:05 -497.161372 1.116820 BFGS: 281 16:38:06 -497.230997 1.142750 BFGS: 282 16:38:06 -497.299710 1.168658 BFGS: 283 16:38:06 -497.367536 1.194538 BFGS: 284 16:38:06 -497.434502 1.220385 BFGS: 285 16:38:06 -497.500637 1.246192 BFGS: 286 16:38:06 -497.565970 1.271956 BFGS: 287 16:38:06 -497.630535 1.297671 BFGS: 288 16:38:06 -497.694366 1.323335 BFGS: 289 16:38:07 -497.757499 1.348944 BFGS: 290 16:38:07 -497.819975 1.374494 BFGS: 291 16:38:07 -497.881832 1.399985 BFGS: 292 16:38:07 -497.943115 1.425415 BFGS: 293 16:38:07 -498.003868 1.450782 BFGS: 294 16:38:07 -498.064138 1.476086 BFGS: 295 16:38:07 -498.123976 1.501328 BFGS: 296 16:38:07 -498.183431 1.526509 BFGS: 297 16:38:08 -498.242559 1.551630 BFGS: 298 16:38:08 -498.301416 1.576694 BFGS: 299 16:38:08 -498.360059 1.601704 BFGS: 300 16:38:08 -498.418553 1.626665 BFGS: 301 16:38:08 -498.476962 1.651583 BFGS: 302 16:38:08 -498.535357 1.676465 BFGS: 303 16:38:08 -498.593812 1.701320 BFGS: 304 16:38:09 -498.652411 1.726159 BFGS: 305 16:38:09 -498.711244 1.750996 BFGS: 306 16:38:09 -498.770418 1.775850 BFGS: 307 16:38:09 -498.830055 1.800740 BFGS: 308 16:38:09 -498.890307 1.825695 BFGS: 309 16:38:09 -498.951371 1.850745 BFGS: 310 16:38:09 -499.013522 1.875924 BFGS: 311 16:38:09 -499.077174 1.901245 BFGS: 312 16:38:10 -499.142959 1.926630 BFGS: 313 16:38:10 -499.211360 1.951674 BFGS: 314 16:38:10 -499.282080 1.976694 BFGS: 315 16:38:10 -499.354024 2.002609 BFGS: 316 16:38:10 -499.427758 2.029034 BFGS: 317 16:38:10 -499.501570 2.054944 BFGS: 318 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16:39:16 -553.516773 0.072874 BFGS: 669 16:39:16 -553.518646 0.078304 BFGS: 670 16:39:17 -553.520563 0.083909 BFGS: 671 16:39:17 -553.522568 0.089474 BFGS: 672 16:39:17 -553.524685 0.094924 BFGS: 673 16:39:17 -553.526938 0.100234 BFGS: 674 16:39:17 -553.529349 0.105396 BFGS: 675 16:39:17 -553.531955 0.110392 BFGS: 676 16:39:17 -553.534808 0.115183 BFGS: 677 16:39:17 -553.537993 0.119710 BFGS: 678 16:39:17 -553.541645 0.123880 BFGS: 679 16:39:17 -553.545981 0.127577 BFGS: 680 16:39:17 -553.551370 0.130671 BFGS: 681 16:39:18 -553.558461 0.133688 BFGS: 682 16:39:18 -553.568461 0.148287 BFGS: 683 16:39:18 -553.583781 0.167930 BFGS: 684 16:39:18 -553.609551 0.197001 BFGS: 685 16:39:18 -553.657448 0.243493 BFGS: 686 16:39:18 -553.757981 0.324149 BFGS: 687 16:39:18 -554.017054 0.472266 BFGS: 688 16:39:18 -554.433888 0.538217 BFGS: 689 16:39:18 -554.854323 0.542795 BFGS: 690 16:39:18 -555.110955 0.582673 BFGS: 691 16:39:18 -555.287098 0.583454 BFGS: 692 16:39:19 -555.389570 0.571560 BFGS: 693 16:39:19 -555.493653 0.550453 BFGS: 694 16:39:19 -555.567159 0.534249 BFGS: 695 16:39:19 -555.618815 0.518789 BFGS: 696 16:39:19 -555.658842 0.507411 BFGS: 697 16:39:19 -555.686553 0.495725 BFGS: 698 16:39:19 -555.709236 0.487494 BFGS: 699 16:39:19 -555.726732 0.478155 BFGS: 700 16:39:20 -555.742579 0.471010 BFGS: 701 16:39:20 -555.756436 0.463328 BFGS: 702 16:39:20 -555.769597 0.456825 BFGS: 703 16:39:20 -555.781915 0.450283 BFGS: 704 16:39:20 -555.793859 0.444357 BFGS: 705 16:39:20 -555.805392 0.438542 BFGS: 706 16:39:20 -555.816693 0.433048 BFGS: 707 16:39:20 -555.827754 0.427659 BFGS: 708 16:39:20 -555.838643 0.422427 BFGS: 709 16:39:21 -555.849361 0.417251 BFGS: 710 16:39:21 -555.859931 0.412134 BFGS: 711 16:39:21 -555.870354 0.407026 BFGS: 712 16:39:21 -555.880640 0.401918 BFGS: 713 16:39:21 -555.890791 0.396788 BFGS: 714 16:39:21 -555.900812 0.391628 BFGS: 715 16:39:21 -555.910708 0.386428 BFGS: 716 16:39:21 -555.920484 0.381185 BFGS: 717 16:39:21 -555.930143 0.390777 BFGS: 718 16:39:22 -555.939693 0.401640 BFGS: 719 16:39:22 -555.949137 0.412082 BFGS: 720 16:39:22 -555.958479 0.422117 BFGS: 721 16:39:22 -555.967725 0.431757 BFGS: 722 16:39:22 -555.976878 0.441015 BFGS: 723 16:39:22 -555.985941 0.449903 BFGS: 724 16:39:22 -555.994919 0.458434 BFGS: 725 16:39:22 -556.003812 0.466618 BFGS: 726 16:39:22 -556.012623 0.474466 BFGS: 727 16:39:23 -556.021355 0.481989 BFGS: 728 16:39:23 -556.030009 0.489195 BFGS: 729 16:39:23 -556.038586 0.496093 BFGS: 730 16:39:23 -556.047086 0.502694 BFGS: 731 16:39:23 -556.055511 0.509003 BFGS: 732 16:39:23 -556.063860 0.515029 BFGS: 733 16:39:23 -556.072134 0.520780 BFGS: 734 16:39:23 -556.080333 0.526262 BFGS: 735 16:39:23 -556.088457 0.531481 BFGS: 736 16:39:23 -556.096504 0.536444 BFGS: 737 16:39:23 -556.104475 0.541156 BFGS: 738 16:39:23 -556.112368 0.545623 BFGS: 739 16:39:23 -556.120183 0.549850 BFGS: 740 16:39:23 -556.127919 0.553843 BFGS: 741 16:39:24 -556.135574 0.557605 BFGS: 742 16:39:24 -556.143147 0.561141 BFGS: 743 16:39:24 -556.150637 0.564456 BFGS: 744 16:39:24 -556.158043 0.567553 BFGS: 745 16:39:24 -556.165363 0.570436 BFGS: 746 16:39:24 -556.172595 0.573110 BFGS: 747 16:39:24 -556.179738 0.575577 BFGS: 748 16:39:24 -556.186789 0.577841 BFGS: 749 16:39:24 -556.193747 0.579905 BFGS: 750 16:39:24 -556.200610 0.581772 BFGS: 751 16:39:25 -556.207376 0.583444 BFGS: 752 16:39:25 -556.214043 0.584926 BFGS: 753 16:39:25 -556.220609 0.586218 BFGS: 754 16:39:25 -556.227071 0.587325 BFGS: 755 16:39:25 -556.233427 0.588248 BFGS: 756 16:39:25 -556.239675 0.588989 BFGS: 757 16:39:25 -556.245812 0.589551 BFGS: 758 16:39:25 -556.251837 0.589936 BFGS: 759 16:39:25 -556.257746 0.590145 BFGS: 760 16:39:26 -556.263537 0.590181 BFGS: 761 16:39:26 -556.269207 0.590046 BFGS: 762 16:39:26 -556.274754 0.589742 BFGS: 763 16:39:26 -556.280175 0.589269 BFGS: 764 16:39:26 -556.285467 0.588630 BFGS: 765 16:39:26 -556.290628 0.587826 BFGS: 766 16:39:26 -556.295654 0.586859 BFGS: 767 16:39:26 -556.300543 0.585730 BFGS: 768 16:39:26 -556.305292 0.584440 BFGS: 769 16:39:27 -556.309897 0.582991 BFGS: 770 16:39:27 -556.314357 0.581384 BFGS: 771 16:39:27 -556.318667 0.579621 BFGS: 772 16:39:27 -556.322825 0.577701 BFGS: 773 16:39:27 -556.326828 0.575627 BFGS: 774 16:39:27 -556.330672 0.573399 BFGS: 775 16:39:27 -556.334355 0.571018 BFGS: 776 16:39:28 -556.337873 0.568486 BFGS: 777 16:39:28 -556.341223 0.565803 BFGS: 778 16:39:28 -556.344402 0.562970 BFGS: 779 16:39:28 -556.347406 0.559987 BFGS: 780 16:39:28 -556.350233 0.556857 BFGS: 781 16:39:28 -556.352880 0.553580 BFGS: 782 16:39:28 -556.355343 0.550156 BFGS: 783 16:39:29 -556.357619 0.547607 BFGS: 784 16:39:29 -556.359704 0.545787 BFGS: 785 16:39:29 -556.361597 0.543826 BFGS: 786 16:39:29 -556.363294 0.541725 BFGS: 787 16:39:29 -556.364792 0.539486 BFGS: 788 16:39:29 -556.366089 0.537115 BFGS: 789 16:39:29 -556.367181 0.534615 BFGS: 790 16:39:29 -556.368068 0.531997 BFGS: 791 16:39:30 -556.368746 0.529280 BFGS: 792 16:39:30 -556.369215 0.526506 BFGS: 793 16:39:30 -556.369421 0.524907 BFGS: 794 16:39:30 -556.369496 0.523788 BFGS: 795 16:39:30 -556.369515 0.523629 BFGS: 796 16:39:30 -556.369595 0.523240 BFGS: 797 16:39:30 -556.369691 0.523116 BFGS: 798 16:39:30 -556.370036 0.523049 BFGS: 799 16:39:30 -556.370802 0.523012 BFGS: 800 16:39:31 -556.372828 0.522499 BFGS: 801 16:39:31 -556.377796 0.519622 BFGS: 802 16:39:31 -556.390072 0.508672 BFGS: 803 16:39:31 -556.418484 0.475108 BFGS: 804 16:39:31 -556.437600 0.451891 BFGS: 805 16:39:31 -556.455731 0.430753 BFGS: 806 16:39:31 -556.473781 0.409994 BFGS: 807 16:39:31 -556.491795 0.389089 BFGS: 808 16:39:32 -556.509623 0.367857 BFGS: 809 16:39:32 -556.527072 0.346240 BFGS: 810 16:39:32 -556.543950 0.324246 BFGS: 811 16:39:32 -556.560086 0.301907 BFGS: 812 16:39:32 -556.575343 0.279265 BFGS: 813 16:39:32 -556.589612 0.256357 BFGS: 814 16:39:32 -556.602809 0.233220 BFGS: 815 16:39:32 -556.614867 0.209880 BFGS: 816 16:39:33 -556.625738 0.186359 BFGS: 817 16:39:33 -556.635381 0.162673 BFGS: 818 16:39:33 -556.643763 0.138832 BFGS: 819 16:39:33 -556.650858 0.114842 BFGS: 820 16:39:33 -556.656638 0.090704 BFGS: 821 16:39:33 -556.661083 0.066413 BFGS: 822 16:39:33 -556.664167 0.041953 BFGS: 823 16:39:34 -556.665865 0.017280 BFGS: 824 16:39:34 -556.666211 0.000139 BFGS: 825 16:39:34 -556.666211 0.000085 BFGS: 826 16:39:34 -556.666211 0.000014 BFGS: 827 16:39:34 -556.666211 0.000008 BFGS: 828 16:39:34 -556.666211 0.000003 BFGS: 829 16:39:34 -556.666211 0.000001 BFGS: 830 16:39:34 -556.666211 0.000000 BFGS: 831 16:39:34 -556.666211 0.000000 BFGS: 832 16:39:35 -556.666211 0.000000 BFGS: 833 16:39:35 -556.666211 0.000000 BFGS: 834 16:39:35 -556.666211 0.000000 Minimization converged after 834 steps. Maximum force component: 9.050390031156804e-09 eV/Angstrom Maximum stress component: 1.2729711140825748e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[8.55332606e-32 7.68867345e-34 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [4.59169424e-31 1.44691048e-01 9.26115214e-01] [0.00000000e+00 8.55308952e-01 9.26115214e-01] [3.55308952e-01 5.00000000e-01 4.26115214e-01] [6.44691048e-01 5.00000000e-01 4.26115214e-01] [5.00000000e-01 6.44691048e-01 5.73884786e-01] [5.00000000e-01 3.55308952e-01 5.73884786e-01] [1.44691048e-01 3.33055515e-32 7.38847860e-02] [8.55308952e-01 1.79849978e-31 7.38847860e-02] [6.16242354e-31 1.30084010e-01 8.48921843e-01] [0.00000000e+00 8.69915990e-01 8.48921843e-01] [3.69915990e-01 5.00000000e-01 3.48921843e-01] [6.30084010e-01 5.00000000e-01 3.48921843e-01] [5.00000000e-01 6.30084010e-01 6.51078157e-01] [5.00000000e-01 3.69915990e-01 6.51078157e-01] [1.30084010e-01 0.00000000e+00 1.51078157e-01] [8.69915990e-01 0.00000000e+00 1.51078157e-01] [2.79921961e-31 3.58388481e-01 4.90453117e-01] [0.00000000e+00 6.41611519e-01 4.90453117e-01] [1.41611519e-01 5.00000000e-01 9.90453117e-01] [8.58388481e-01 5.00000000e-01 9.90453117e-01] [5.00000000e-01 8.58388481e-01 9.54688340e-03] [5.00000000e-01 1.41611519e-01 9.54688340e-03] [3.58388481e-01 8.88148040e-32 5.09546883e-01] [6.41611519e-01 0.00000000e+00 5.09546883e-01] [3.92063545e-31 3.50738857e-01 5.69888660e-01] [2.29745931e-31 6.49261143e-01 5.69888660e-01] [1.49261143e-01 5.00000000e-01 6.98886599e-02] [8.50738857e-01 5.00000000e-01 6.98886599e-02] [5.00000000e-01 8.50738857e-01 9.30111340e-01] [5.00000000e-01 1.49261143e-01 9.30111340e-01] [3.50738857e-01 0.00000000e+00 4.30111340e-01] [6.49261143e-01 2.02793802e-31 4.30111340e-01] [7.79168878e-31 3.50511857e-01 6.65876734e-01] [0.00000000e+00 6.49488143e-01 6.65876734e-01] [1.49488143e-01 5.00000000e-01 1.65876734e-01] [8.50511857e-01 5.00000000e-01 1.65876734e-01] [5.00000000e-01 8.50511857e-01 8.34123266e-01] [5.00000000e-01 1.49488143e-01 8.34123266e-01] [3.50511857e-01 1.52465414e-31 3.34123266e-01] [6.49488143e-01 0.00000000e+00 3.34123266e-01] [2.57660791e-01 2.60428211e-01 4.58898331e-01] [7.42339209e-01 7.39571789e-01 4.58898331e-01] [2.39571789e-01 7.57660791e-01 9.58898331e-01] [7.60428211e-01 2.42339209e-01 9.58898331e-01] [2.42339209e-01 7.60428211e-01 4.11016693e-02] [7.57660791e-01 2.39571789e-01 4.11016693e-02] [2.60428211e-01 2.57660791e-01 5.41101669e-01] [7.39571789e-01 7.42339209e-01 5.41101669e-01] [2.42339209e-01 2.39571789e-01 4.11016693e-02] [7.57660791e-01 7.60428211e-01 4.11016693e-02] [2.60428211e-01 7.42339209e-01 5.41101669e-01] [7.39571789e-01 2.57660791e-01 5.41101669e-01] [2.57660791e-01 7.39571789e-01 4.58898331e-01] [7.42339209e-01 2.60428211e-01 4.58898331e-01] [2.39571789e-01 2.42339209e-01 9.58898331e-01] [7.60428211e-01 7.57660791e-01 9.58898331e-01] [1.44779996e-01 1.46074393e-01 6.14646666e-01] [8.55220004e-01 8.53925607e-01 6.14646666e-01] [3.53925607e-01 6.44779996e-01 1.14646666e-01] [6.46074393e-01 3.55220004e-01 1.14646666e-01] [3.55220004e-01 6.46074393e-01 8.85353334e-01] [6.44779996e-01 3.53925607e-01 8.85353334e-01] [1.46074393e-01 1.44779996e-01 3.85353334e-01] [8.53925607e-01 8.55220004e-01 3.85353334e-01] [3.55220004e-01 3.53925607e-01 8.85353334e-01] [6.44779996e-01 6.46074393e-01 8.85353334e-01] [1.46074393e-01 8.55220004e-01 3.85353334e-01] [8.53925607e-01 1.44779996e-01 3.85353334e-01] [1.44779996e-01 8.53925607e-01 6.14646666e-01] [8.55220004e-01 1.46074393e-01 6.14646666e-01] [3.53925607e-01 3.55220004e-01 1.14646666e-01] [6.46074393e-01 6.44779996e-01 1.14646666e-01] [2.76103014e-01 2.49793261e-01 6.80783506e-01] [7.23896986e-01 7.50206739e-01 6.80783506e-01] [2.50206739e-01 7.76103014e-01 1.80783506e-01] [7.49793261e-01 2.23896986e-01 1.80783506e-01] [2.23896986e-01 7.49793261e-01 8.19216494e-01] [7.76103014e-01 2.50206739e-01 8.19216494e-01] [2.49793261e-01 2.76103014e-01 3.19216494e-01] [7.50206739e-01 7.23896986e-01 3.19216494e-01] [2.23896986e-01 2.50206739e-01 8.19216494e-01] [7.76103014e-01 7.49793261e-01 8.19216494e-01] [2.49793261e-01 7.23896986e-01 3.19216494e-01] [7.50206739e-01 2.76103014e-01 3.19216494e-01] [2.76103014e-01 7.50206739e-01 6.80783506e-01] [7.23896986e-01 2.49793261e-01 6.80783506e-01] [2.50206739e-01 2.23896986e-01 1.80783506e-01] [7.49793261e-01 7.76103014e-01 1.80783506e-01] [1.45197349e-01 3.62325189e-01 7.44816714e-01] [8.54802651e-01 6.37674811e-01 7.44816714e-01] [1.37674811e-01 6.45197349e-01 2.44816714e-01] [8.62325189e-01 3.54802651e-01 2.44816714e-01] [3.54802651e-01 8.62325189e-01 7.55183286e-01] [6.45197349e-01 1.37674811e-01 7.55183286e-01] [3.62325189e-01 1.45197349e-01 2.55183286e-01] [6.37674811e-01 8.54802651e-01 2.55183286e-01] [3.54802651e-01 1.37674811e-01 7.55183286e-01] [6.45197349e-01 8.62325189e-01 7.55183286e-01] [3.62325189e-01 8.54802651e-01 2.55183286e-01] [6.37674811e-01 1.45197349e-01 2.55183286e-01] [1.45197349e-01 6.37674811e-01 7.44816714e-01] [8.54802651e-01 3.62325189e-01 7.44816714e-01] [1.37674811e-01 3.54802651e-01 2.44816714e-01] [8.62325189e-01 6.45197349e-01 2.44816714e-01]] cellpar = Cell([[8.326957503379976, -8.977948808127382e-36, 1.6864333028720154e-36], [-1.4825010477955478e-35, 8.326957503379797, 8.276016900800501e-17], [5.5142859441357414e-36, 1.986598560504714e-16, 30.029670404937633]]) forces = [[ 2.54936005e-66 -8.21101404e-31 5.92230824e-30] [-1.32592125e-66 8.21101404e-31 7.40288531e-31] [ 1.15473074e-45 -5.07884815e-10 1.36423258e-09] [-2.46330421e-30 5.07884815e-10 1.36423258e-09] [ 5.07884815e-10 9.02419462e-27 1.36423258e-09] [-5.07884815e-10 9.02583683e-27 1.36423258e-09] [ 1.64220281e-30 -5.07884815e-10 -1.36423258e-09] [-3.28440562e-30 5.07884815e-10 -1.36423258e-09] [-5.07884815e-10 -9.02501573e-27 -1.36423258e-09] [ 5.07884815e-10 -9.02501573e-27 -1.36423258e-09] [-7.40643238e-45 3.97174069e-09 -1.82592366e-09] [-8.21101404e-31 -3.97174069e-09 -1.82592366e-09] [-3.97174069e-09 -1.20801322e-26 -1.82592366e-09] [ 3.97174069e-09 -1.20801322e-26 -1.82592366e-09] [ 3.28440562e-30 3.97174069e-09 1.82592366e-09] [-1.64220281e-30 -3.97174069e-09 1.82592366e-09] [ 3.97174069e-09 1.20793111e-26 1.82592366e-09] [-3.97174069e-09 1.20776689e-26 1.82592366e-09] [-5.50755308e-45 2.63098804e-09 -4.48427577e-09] [ 3.86067661e-45 -2.63098804e-09 -4.48427577e-09] [-2.63098804e-09 -2.96638708e-26 -4.48427577e-09] [ 2.63098804e-09 -2.96671552e-26 -4.48427577e-09] [-3.86067661e-45 2.63098804e-09 4.48427577e-09] [ 5.50755308e-45 -2.63098804e-09 4.48427577e-09] [ 2.63098804e-09 2.96642814e-26 4.48427577e-09] [-2.63098804e-09 2.96665394e-26 4.48427577e-09] [-3.28440562e-30 9.05039003e-09 -2.99917549e-10] [ 1.64220281e-30 -9.05039003e-09 -2.99917549e-10] [-9.05039003e-09 -1.98409028e-27 -2.99917549e-10] [ 9.05039003e-09 -1.98409028e-27 -2.99917549e-10] [-1.64220281e-30 9.05039003e-09 2.99917549e-10] [ 1.61680565e-44 -9.05039003e-09 2.99917549e-10] [ 9.05039003e-09 1.98409028e-27 2.99917549e-10] [-9.05039003e-09 1.98296126e-27 2.99917549e-10] [-1.43692746e-30 -5.44523031e-10 -5.36341045e-10] [ 5.13188378e-31 5.44523031e-10 -5.36341045e-10] [ 5.44523031e-10 -3.54649647e-27 -5.36341045e-10] [-5.44523031e-10 -3.54813867e-27 -5.36341045e-10] [ 1.06793607e-45 -5.44523031e-10 5.36341045e-10] [ 1.64220281e-30 5.44523031e-10 5.36341045e-10] [-5.44523031e-10 3.54711230e-27 5.36341045e-10] [ 5.44523031e-10 3.54942164e-27 5.36341045e-10] [ 4.91601665e-10 -3.90527390e-09 -2.17629604e-09] [-4.91601665e-10 3.90527390e-09 -2.17629604e-09] [ 3.90527390e-09 4.91601665e-10 -2.17629604e-09] [-3.90527390e-09 -4.91601665e-10 -2.17629604e-09] [-4.91601665e-10 -3.90527390e-09 2.17629604e-09] [ 4.91601665e-10 3.90527390e-09 2.17629604e-09] [-3.90527390e-09 4.91601665e-10 2.17629604e-09] [ 3.90527390e-09 -4.91601665e-10 2.17629604e-09] [-4.91601665e-10 3.90527390e-09 2.17629604e-09] [ 4.91601665e-10 -3.90527390e-09 2.17629604e-09] [-3.90527390e-09 -4.91601665e-10 2.17629604e-09] [ 3.90527390e-09 4.91601665e-10 2.17629604e-09] [ 4.91601665e-10 3.90527390e-09 -2.17629604e-09] [-4.91601665e-10 -3.90527390e-09 -2.17629604e-09] [ 3.90527390e-09 -4.91601665e-10 -2.17629604e-09] [-3.90527390e-09 4.91601665e-10 -2.17629604e-09] [ 2.12606981e-10 2.66744124e-09 5.61272328e-10] [-2.12606981e-10 -2.66744124e-09 5.61272328e-10] [-2.66744124e-09 2.12606981e-10 5.61272328e-10] [ 2.66744124e-09 -2.12606981e-10 5.61272328e-10] [-2.12606981e-10 2.66744124e-09 -5.61272328e-10] [ 2.12606981e-10 -2.66744124e-09 -5.61272328e-10] [ 2.66744124e-09 2.12606981e-10 -5.61272328e-10] [-2.66744124e-09 -2.12606981e-10 -5.61272328e-10] [-2.12606981e-10 -2.66744124e-09 -5.61272328e-10] [ 2.12606981e-10 2.66744124e-09 -5.61272328e-10] [ 2.66744124e-09 -2.12606981e-10 -5.61272328e-10] [-2.66744124e-09 2.12606981e-10 -5.61272328e-10] [ 2.12606981e-10 -2.66744124e-09 5.61272328e-10] [-2.12606981e-10 2.66744124e-09 5.61272328e-10] [-2.66744124e-09 -2.12606981e-10 5.61272328e-10] [ 2.66744124e-09 2.12606981e-10 5.61272328e-10] [ 4.28471695e-09 4.33456250e-09 -2.41520521e-09] [-4.28471695e-09 -4.33456250e-09 -2.41520521e-09] [-4.33456250e-09 4.28471695e-09 -2.41520521e-09] [ 4.33456250e-09 -4.28471695e-09 -2.41520521e-09] [-4.28471695e-09 4.33456250e-09 2.41520521e-09] [ 4.28471695e-09 -4.33456250e-09 2.41520521e-09] [ 4.33456250e-09 4.28471695e-09 2.41520521e-09] [-4.33456250e-09 -4.28471695e-09 2.41520521e-09] [-4.28471695e-09 -4.33456250e-09 2.41520521e-09] [ 4.28471695e-09 4.33456250e-09 2.41520521e-09] [ 4.33456250e-09 -4.28471695e-09 2.41520521e-09] [-4.33456250e-09 4.28471695e-09 2.41520521e-09] [ 4.28471695e-09 -4.33456250e-09 -2.41520521e-09] [-4.28471695e-09 4.33456250e-09 -2.41520521e-09] [-4.33456250e-09 -4.28471695e-09 -2.41520521e-09] [ 4.33456250e-09 4.28471695e-09 -2.41520521e-09] [-5.57471745e-10 4.90227028e-09 1.67591523e-09] [ 5.57471745e-10 -4.90227028e-09 1.67591523e-09] [-4.90227028e-09 -5.57471745e-10 1.67591523e-09] [ 4.90227028e-09 5.57471745e-10 1.67591523e-09] [ 5.57471745e-10 4.90227028e-09 -1.67591523e-09] [-5.57471745e-10 -4.90227028e-09 -1.67591523e-09] [ 4.90227028e-09 -5.57471745e-10 -1.67591523e-09] [-4.90227028e-09 5.57471745e-10 -1.67591523e-09] [ 5.57471745e-10 -4.90227028e-09 -1.67591523e-09] [-5.57471745e-10 4.90227028e-09 -1.67591523e-09] [ 4.90227028e-09 5.57471745e-10 -1.67591523e-09] [-4.90227028e-09 -5.57471745e-10 -1.67591523e-09] [-5.57471745e-10 -4.90227028e-09 1.67591523e-09] [ 5.57471745e-10 4.90227028e-09 1.67591523e-09] [-4.90227028e-09 5.57471745e-10 1.67591523e-09] [ 4.90227028e-09 -5.57471745e-10 1.67591523e-09]] stress = [ 6.64171560e-11 6.64171560e-11 -1.27297111e-10 -3.88793266e-26 -3.16204526e-46 -8.80422940e-62] energy per atom = -5.251568025623586 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0