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 09:50:01 -474.467654 1.362277 BFGS: 1 09:50:02 -475.449865 1.084787 BFGS: 2 09:50:02 -476.890298 0.677634 BFGS: 3 09:50:02 -477.460526 0.718031 BFGS: 4 09:50:02 -477.992632 0.660205 BFGS: 5 09:50:03 -478.591923 0.503328 BFGS: 6 09:50:03 -478.879969 0.372149 BFGS: 7 09:50:03 -479.003797 0.371922 BFGS: 8 09:50:03 -479.111123 0.374503 BFGS: 9 09:50:04 -479.199214 0.374760 BFGS: 10 09:50:04 -479.262349 0.370855 BFGS: 11 09:50:04 -479.301223 0.364428 BFGS: 12 09:50:05 -479.328774 0.357554 BFGS: 13 09:50:05 -479.353356 0.351049 BFGS: 14 09:50:05 -479.383271 0.343708 BFGS: 15 09:50:06 -479.418503 0.335920 BFGS: 16 09:50:06 -479.453733 0.328647 BFGS: 17 09:50:07 -479.489016 0.321499 BFGS: 18 09:50:07 -479.523502 0.314427 BFGS: 19 09:50:07 -479.556555 0.307508 BFGS: 20 09:50:08 -479.587924 0.300858 BFGS: 21 09:50:08 -479.617680 0.294606 BFGS: 22 09:50:08 -479.646084 0.288872 BFGS: 23 09:50:09 -479.673474 0.283761 BFGS: 24 09:50:09 -479.700194 0.279365 BFGS: 25 09:50:09 -479.726564 0.275753 BFGS: 26 09:50:10 -479.752871 0.272966 BFGS: 27 09:50:10 -479.779366 0.270790 BFGS: 28 09:50:11 -479.806513 0.269207 BFGS: 29 09:50:11 -479.834612 0.268183 BFGS: 30 09:50:11 -479.863799 0.267665 BFGS: 31 09:50:12 -479.894101 0.267596 BFGS: 32 09:50:12 -479.925488 0.280723 BFGS: 33 09:50:12 -479.957895 0.305556 BFGS: 34 09:50:13 -479.991245 0.331478 BFGS: 35 09:50:13 -480.025456 0.358360 BFGS: 36 09:50:13 -480.060444 0.386077 BFGS: 37 09:50:13 -480.096127 0.414506 BFGS: 38 09:50:14 -480.132421 0.443526 BFGS: 39 09:50:14 -480.169238 0.477733 BFGS: 40 09:50:15 -480.206487 0.520946 BFGS: 41 09:50:16 -480.244067 0.565025 BFGS: 42 09:50:16 -480.281867 0.609844 BFGS: 43 09:50:17 -480.319758 0.655292 BFGS: 44 09:50:17 -480.357595 0.701272 BFGS: 45 09:50:18 -480.395212 0.747694 BFGS: 46 09:50:19 -480.432421 0.794478 BFGS: 47 09:50:19 -480.469015 0.841553 BFGS: 48 09:50:19 -480.504773 0.888850 BFGS: 49 09:50:19 -480.539496 0.936305 BFGS: 50 09:50:20 -480.573244 0.983889 BFGS: 51 09:50:20 -480.605890 1.031325 BFGS: 52 09:50:20 -480.637519 1.078522 BFGS: 53 09:50:21 -480.668203 1.125423 BFGS: 54 09:50:22 -480.698042 1.171952 BFGS: 55 09:50:22 -480.727176 1.217990 BFGS: 56 09:50:23 -480.755782 1.263389 BFGS: 57 09:50:23 -480.784066 1.307983 BFGS: 58 09:50:23 -480.812245 1.351595 BFGS: 59 09:50:24 -480.840535 1.394050 BFGS: 60 09:50:24 -480.869136 1.435178 BFGS: 61 09:50:24 -480.898230 1.474815 BFGS: 62 09:50:24 -480.927976 1.512813 BFGS: 63 09:50:25 -480.958514 1.549038 BFGS: 64 09:50:25 -480.989956 1.583380 BFGS: 65 09:50:26 -481.022395 1.615754 BFGS: 66 09:50:26 -481.055898 1.646103 BFGS: 67 09:50:27 -481.090508 1.674399 BFGS: 68 09:50:27 -481.126247 1.700641 BFGS: 69 09:50:28 -481.163115 1.724855 BFGS: 70 09:50:28 -481.201096 1.747090 BFGS: 71 09:50:29 -481.240157 1.767411 BFGS: 72 09:50:29 -481.280253 1.785899 BFGS: 73 09:50:29 -481.321331 1.802645 BFGS: 74 09:50:30 -481.363328 1.817749 BFGS: 75 09:50:30 -481.406180 1.831317 BFGS: 76 09:50:31 -481.449817 1.843455 BFGS: 77 09:50:31 -481.494170 1.854273 BFGS: 78 09:50:31 -481.539168 1.863880 BFGS: 79 09:50:32 -481.584744 1.872383 BFGS: 80 09:50:32 -481.630831 1.879888 BFGS: 81 09:50:33 -481.677366 1.886498 BFGS: 82 09:50:34 -481.724292 1.892311 BFGS: 83 09:50:34 -481.771553 1.897421 BFGS: 84 09:50:35 -481.819102 1.901917 BFGS: 85 09:50:35 -481.866898 1.905882 BFGS: 86 09:50:36 -481.914904 1.909391 BFGS: 87 09:50:36 -481.963093 1.912510 BFGS: 88 09:50:36 -482.011442 1.915299 BFGS: 89 09:50:37 -482.059934 1.917807 BFGS: 90 09:50:37 -482.108559 1.920072 BFGS: 91 09:50:37 -482.157306 1.922127 BFGS: 92 09:50:38 -482.206167 1.923995 BFGS: 93 09:50:39 -482.255136 1.925687 BFGS: 94 09:50:39 -482.304216 1.927189 BFGS: 95 09:50:40 -482.353430 1.928461 BFGS: 96 09:50:40 -482.402805 1.929457 BFGS: 97 09:50:41 -482.452370 1.930130 BFGS: 98 09:50:41 -482.502157 1.930435 BFGS: 99 09:50:41 -482.552195 1.930327 BFGS: 100 09:50:42 -482.602514 1.929761 BFGS: 101 09:50:42 -482.653142 1.928696 BFGS: 102 09:50:42 -482.704106 1.927090 BFGS: 103 09:50:43 -482.755431 1.924904 BFGS: 104 09:50:44 -482.807139 1.922099 BFGS: 105 09:50:44 -482.859252 1.918643 BFGS: 106 09:50:45 -482.911787 1.914501 BFGS: 107 09:50:45 -482.964761 1.909646 BFGS: 108 09:50:46 -483.018185 1.904051 BFGS: 109 09:50:46 -483.072071 1.897692 BFGS: 110 09:50:47 -483.126426 1.890552 BFGS: 111 09:50:47 -483.181255 1.882615 BFGS: 112 09:50:48 -483.236562 1.873868 BFGS: 113 09:50:48 -483.292346 1.864303 BFGS: 114 09:50:49 -483.348608 1.853915 BFGS: 115 09:50:49 -483.405345 1.842702 BFGS: 116 09:50:50 -483.462553 1.830667 BFGS: 117 09:50:51 -483.520227 1.817813 BFGS: 118 09:50:51 -483.578362 1.804148 BFGS: 119 09:50:51 -483.636953 1.789682 BFGS: 120 09:50:51 -483.695994 1.774427 BFGS: 121 09:50:52 -483.755482 1.758396 BFGS: 122 09:50:52 -483.815413 1.741604 BFGS: 123 09:50:52 -483.875785 1.724068 BFGS: 124 09:50:52 -483.936599 1.705806 BFGS: 125 09:50:52 -483.997857 1.686835 BFGS: 126 09:50:52 -484.059563 1.667173 BFGS: 127 09:50:53 -484.121726 1.646837 BFGS: 128 09:50:53 -484.184355 1.625845 BFGS: 129 09:50:53 -484.247462 1.604212 BFGS: 130 09:50:53 -484.311064 1.581952 BFGS: 131 09:50:54 -484.375177 1.559078 BFGS: 132 09:50:54 -484.439816 1.535599 BFGS: 133 09:50:54 -484.504999 1.511524 BFGS: 134 09:50:54 -484.570738 1.486857 BFGS: 135 09:50:54 -484.637039 1.461598 BFGS: 136 09:50:55 -484.703901 1.435747 BFGS: 137 09:50:55 -484.771308 1.409297 BFGS: 138 09:50:56 -484.839228 1.382242 BFGS: 139 09:50:57 -484.907608 1.354573 BFGS: 140 09:50:57 -484.976370 1.326279 BFGS: 141 09:50:58 -485.045411 1.297354 BFGS: 142 09:50:58 -485.114600 1.267796 BFGS: 143 09:50:59 -485.183781 1.237611 BFGS: 144 09:50:59 -485.252781 1.206818 BFGS: 145 09:51:00 -485.321419 1.175452 BFGS: 146 09:51:00 -485.389513 1.143571 BFGS: 147 09:51:01 -485.456900 1.115134 BFGS: 148 09:51:01 -485.523444 1.091957 BFGS: 149 09:51:02 -485.589049 1.068035 BFGS: 150 09:51:02 -485.653668 1.043501 BFGS: 151 09:51:03 -485.717305 1.018507 BFGS: 152 09:51:03 -485.779393 0.993478 BFGS: 153 09:51:04 -485.839843 1.002122 BFGS: 154 09:51:04 -485.898983 1.011561 BFGS: 155 09:51:05 -485.957172 1.020694 BFGS: 156 09:51:06 -486.014797 1.029613 BFGS: 157 09:51:06 -486.072269 1.038409 BFGS: 158 09:51:07 -486.129975 1.047163 BFGS: 159 09:51:08 -486.191643 1.056208 BFGS: 160 09:51:08 -486.260920 1.064649 BFGS: 161 09:51:09 -486.341947 1.072994 BFGS: 162 09:51:09 -486.437513 1.080584 BFGS: 163 09:51:11 -486.551201 1.088175 BFGS: 164 09:51:11 -486.684136 1.095494 BFGS: 165 09:51:12 -486.837968 1.103052 BFGS: 166 09:51:12 -487.011761 1.110552 BFGS: 167 09:51:13 -487.203795 1.118060 BFGS: 168 09:51:13 -487.408684 1.125157 BFGS: 169 09:51:14 -487.619696 1.131717 BFGS: 170 09:51:14 -487.827678 1.137471 BFGS: 171 09:51:14 -488.023968 1.142571 BFGS: 172 09:51:15 -488.232079 1.147116 BFGS: 173 09:51:15 -488.453633 1.150541 BFGS: 174 09:51:16 -488.667359 1.149854 BFGS: 175 09:51:16 -488.839233 1.144391 BFGS: 176 09:51:17 -488.992730 1.138510 BFGS: 177 09:51:17 -489.119396 1.129627 BFGS: 178 09:51:18 -489.235257 1.121472 BFGS: 179 09:51:18 -489.335166 1.111275 BFGS: 180 09:51:19 -489.429057 1.101795 BFGS: 181 09:51:19 -489.513766 1.094367 BFGS: 182 09:51:20 -489.594922 1.093446 BFGS: 183 09:51:20 -489.671035 1.093233 BFGS: 184 09:51:21 -489.744992 1.089583 BFGS: 185 09:51:21 -489.816329 1.086253 BFGS: 186 09:51:22 -489.886433 1.080827 BFGS: 187 09:51:22 -489.955280 1.075289 BFGS: 188 09:51:23 -490.023517 1.068519 BFGS: 189 09:51:23 -490.091237 1.061427 BFGS: 190 09:51:23 -490.158737 1.053575 BFGS: 191 09:51:24 -490.226102 1.045348 BFGS: 192 09:51:24 -490.293462 1.036603 BFGS: 193 09:51:25 -490.360864 1.027498 BFGS: 194 09:51:25 -490.428354 1.018001 BFGS: 195 09:51:25 -490.495943 1.008175 BFGS: 196 09:51:26 -490.563633 0.998021 BFGS: 197 09:51:26 -490.631411 0.987566 BFGS: 198 09:51:27 -490.699255 0.977299 BFGS: 199 09:51:27 -490.767135 0.967141 BFGS: 200 09:51:27 -490.835016 0.956355 BFGS: 201 09:51:27 -490.902860 0.944933 BFGS: 202 09:51:28 -490.970626 0.932861 BFGS: 203 09:51:28 -491.038271 0.920117 BFGS: 204 09:51:29 -491.105751 0.906674 BFGS: 205 09:51:29 -491.173024 0.893457 BFGS: 206 09:51:29 -491.240048 0.880301 BFGS: 207 09:51:30 -491.306785 0.866786 BFGS: 208 09:51:30 -491.373198 0.852885 BFGS: 209 09:51:30 -491.439255 0.838572 BFGS: 210 09:51:30 -491.504932 0.823815 BFGS: 211 09:51:31 -491.570209 0.808581 BFGS: 212 09:51:31 -491.635079 0.792835 BFGS: 213 09:51:31 -491.699543 0.776543 BFGS: 214 09:51:31 -491.763619 0.759676 BFGS: 215 09:51:32 -491.827340 0.742211 BFGS: 216 09:51:32 -491.890754 0.724141 BFGS: 217 09:51:32 -491.953930 0.705488 BFGS: 218 09:51:33 -492.016956 0.686329 BFGS: 219 09:51:33 -492.079987 0.666982 BFGS: 220 09:51:33 -492.143165 0.647348 BFGS: 221 09:51:34 -492.206714 0.627343 BFGS: 222 09:51:34 -492.270852 0.606958 BFGS: 223 09:51:34 -492.335777 0.586185 BFGS: 224 09:51:34 -492.401676 0.576885 BFGS: 225 09:51:35 -492.468714 0.592003 BFGS: 226 09:51:35 -492.537035 0.606907 BFGS: 227 09:51:35 -492.606759 0.621546 BFGS: 228 09:51:36 -492.677977 0.635874 BFGS: 229 09:51:36 -492.750750 0.649852 BFGS: 230 09:51:36 -492.825109 0.663444 BFGS: 231 09:51:36 -492.901051 0.676623 BFGS: 232 09:51:37 -492.978545 0.689366 BFGS: 233 09:51:37 -493.057530 0.701662 BFGS: 234 09:51:37 -493.137918 0.713504 BFGS: 235 09:51:37 -493.219597 0.724893 BFGS: 236 09:51:38 -493.302433 0.735840 BFGS: 237 09:51:38 -493.386275 0.746361 BFGS: 238 09:51:38 -493.470949 0.756482 BFGS: 239 09:51:39 -493.556261 0.766239 BFGS: 240 09:51:39 -493.641956 0.775694 BFGS: 241 09:51:39 -493.728661 0.784605 BFGS: 242 09:51:39 -493.816867 0.792773 BFGS: 243 09:51:39 -493.906930 0.800041 BFGS: 244 09:51:40 -493.999078 0.806298 BFGS: 245 09:51:40 -494.093356 0.811501 BFGS: 246 09:51:40 -494.189602 0.815686 BFGS: 247 09:51:40 -494.287478 0.818961 BFGS: 248 09:51:40 -494.386543 0.821482 BFGS: 249 09:51:41 -494.486329 0.823419 BFGS: 250 09:51:41 -494.586404 0.824932 BFGS: 251 09:51:41 -494.686401 0.826158 BFGS: 252 09:51:41 -494.786025 0.827202 BFGS: 253 09:51:42 -494.885053 0.828143 BFGS: 254 09:51:42 -494.983317 0.829037 BFGS: 255 09:51:42 -495.080693 0.829922 BFGS: 256 09:51:42 -495.177094 0.830819 BFGS: 257 09:51:42 -495.272459 0.831742 BFGS: 258 09:51:43 -495.366744 0.832697 BFGS: 259 09:51:43 -495.459922 0.833683 BFGS: 260 09:51:43 -495.551975 0.834699 BFGS: 261 09:51:43 -495.642893 0.835739 BFGS: 262 09:51:43 -495.732671 0.836798 BFGS: 263 09:51:44 -495.821308 0.837868 BFGS: 264 09:51:44 -495.908806 0.838944 BFGS: 265 09:51:44 -495.995170 0.840019 BFGS: 266 09:51:44 -496.080404 0.841087 BFGS: 267 09:51:44 -496.164516 0.842143 BFGS: 268 09:51:45 -496.247514 0.843181 BFGS: 269 09:51:45 -496.329405 0.844199 BFGS: 270 09:51:45 -496.410199 0.857866 BFGS: 271 09:51:45 -496.489906 0.883542 BFGS: 272 09:51:46 -496.568536 0.909291 BFGS: 273 09:51:46 -496.646099 0.935101 BFGS: 274 09:51:46 -496.722609 0.960960 BFGS: 275 09:51:46 -496.798079 0.986856 BFGS: 276 09:51:46 -496.872522 1.012780 BFGS: 277 09:51:47 -496.945953 1.038722 BFGS: 278 09:51:47 -497.018390 1.064672 BFGS: 279 09:51:47 -497.089850 1.090623 BFGS: 280 09:51:47 -497.160353 1.116566 BFGS: 281 09:51:48 -497.229920 1.142494 BFGS: 282 09:51:48 -497.298574 1.168401 BFGS: 283 09:51:48 -497.366339 1.194279 BFGS: 284 09:51:48 -497.433241 1.220123 BFGS: 285 09:51:49 -497.499310 1.245928 BFGS: 286 09:51:49 -497.564576 1.271690 BFGS: 287 09:51:49 -497.629070 1.297402 BFGS: 288 09:51:50 -497.692829 1.323063 BFGS: 289 09:51:50 -497.755887 1.348669 BFGS: 290 09:51:50 -497.818283 1.374216 BFGS: 291 09:51:50 -497.880059 1.399704 BFGS: 292 09:51:51 -497.941258 1.425130 BFGS: 293 09:51:51 -498.001923 1.450494 BFGS: 294 09:51:51 -498.062102 1.475795 BFGS: 295 09:51:51 -498.121844 1.501033 BFGS: 296 09:51:52 -498.181201 1.526210 BFGS: 297 09:51:52 -498.240227 1.551327 BFGS: 298 09:51:52 -498.298976 1.576387 BFGS: 299 09:51:52 -498.357509 1.601394 BFGS: 300 09:51:53 -498.415887 1.626351 BFGS: 301 09:51:53 -498.474176 1.651265 BFGS: 302 09:51:53 -498.532445 1.676143 BFGS: 303 09:51:54 -498.590770 1.700994 BFGS: 304 09:51:54 -498.649233 1.725829 BFGS: 305 09:51:55 -498.707925 1.750663 BFGS: 306 09:51:55 -498.766950 1.775511 BFGS: 307 09:51:55 -498.826432 1.800397 BFGS: 308 09:51:56 -498.886520 1.825347 BFGS: 309 09:51:56 -498.947411 1.850392 BFGS: 310 09:51:57 -499.009377 1.875563 BFGS: 311 09:51:57 -499.072827 1.900876 BFGS: 312 09:51:58 -499.138381 1.926251 BFGS: 313 09:51:58 -499.206524 1.951295 BFGS: 314 09:51:58 -499.276937 1.976289 BFGS: 315 09:51:59 -499.348629 2.002182 BFGS: 316 09:51:59 -499.422334 2.028660 BFGS: 317 09:51:59 -499.496119 2.054619 BFGS: 318 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09:53:08 -570.029842 0.631373 BFGS: 719 09:53:08 -570.092019 0.619958 BFGS: 720 09:53:08 -570.148196 0.608622 BFGS: 721 09:53:08 -570.197207 0.597308 BFGS: 722 09:53:08 -570.238055 0.585948 BFGS: 723 09:53:08 -570.269969 0.574444 BFGS: 724 09:53:09 -570.292498 0.562640 BFGS: 725 09:53:09 -570.305804 0.550209 BFGS: 726 09:53:09 -570.310997 0.542568 BFGS: 727 09:53:09 -570.314688 0.536750 BFGS: 728 09:53:09 -570.318107 0.532352 BFGS: 729 09:53:09 -570.321236 0.529928 BFGS: 730 09:53:09 -570.323174 0.529786 BFGS: 731 09:53:10 -570.324304 0.530213 BFGS: 732 09:53:10 -570.325074 0.529873 BFGS: 733 09:53:10 -570.325661 0.528399 BFGS: 734 09:53:10 -570.326054 0.526177 BFGS: 735 09:53:10 -570.326271 0.524297 BFGS: 736 09:53:10 -570.326388 0.523054 BFGS: 737 09:53:10 -570.326454 0.522410 BFGS: 738 09:53:11 -570.326503 0.522230 BFGS: 739 09:53:11 -570.326545 0.522520 BFGS: 740 09:53:11 -570.326574 0.523130 BFGS: 741 09:53:11 -570.326590 0.523713 BFGS: 742 09:53:11 -570.326597 0.524129 BFGS: 743 09:53:11 -570.326601 0.524414 BFGS: 744 09:53:12 -570.326604 0.524597 BFGS: 745 09:53:12 -570.326605 0.524716 BFGS: 746 09:53:12 -570.326606 0.524758 BFGS: 747 09:53:12 -570.326607 0.524749 BFGS: 748 09:53:12 -570.326607 0.524721 BFGS: 749 09:53:12 -570.326607 0.524693 BFGS: 750 09:53:12 -570.326607 0.524674 BFGS: 751 09:53:13 -570.326607 0.524662 BFGS: 752 09:53:13 -570.326607 0.524658 BFGS: 753 09:53:13 -570.326607 0.524657 BFGS: 754 09:53:13 -570.326607 0.524658 BFGS: 755 09:53:13 -570.326607 0.524660 BFGS: 756 09:53:13 -570.326607 0.524660 BFGS: 757 09:53:14 -570.326607 0.524659 BFGS: 758 09:53:14 -570.326607 0.524659 BFGS: 759 09:53:14 -570.326607 0.524659 BFGS: 760 09:53:14 -570.326607 0.524660 BFGS: 761 09:53:14 -570.326607 0.524661 BFGS: 762 09:53:14 -570.326607 0.524664 BFGS: 763 09:53:14 -570.326607 0.524669 BFGS: 764 09:53:15 -570.326607 0.524676 BFGS: 765 09:53:15 -570.326608 0.524689 BFGS: 766 09:53:15 -570.326608 0.524708 BFGS: 767 09:53:15 -570.326608 0.524740 BFGS: 768 09:53:15 -570.326609 0.524788 BFGS: 769 09:53:15 -570.326613 0.524863 BFGS: 770 09:53:15 -570.326621 0.524976 BFGS: 771 09:53:16 -570.326643 0.525141 BFGS: 772 09:53:16 -570.326699 0.525372 BFGS: 773 09:53:16 -570.326842 0.525672 BFGS: 774 09:53:16 -570.327208 0.526003 BFGS: 775 09:53:16 -570.328131 0.526228 BFGS: 776 09:53:16 -570.330422 0.525968 BFGS: 777 09:53:17 -570.335988 0.524350 BFGS: 778 09:53:17 -570.349077 0.519565 BFGS: 779 09:53:17 -570.378204 0.508387 BFGS: 780 09:53:17 -570.436779 0.486410 BFGS: 781 09:53:17 -570.505357 0.464405 BFGS: 782 09:53:17 -570.581797 0.443228 BFGS: 783 09:53:18 -570.660497 0.422565 BFGS: 784 09:53:18 -570.731096 0.402322 BFGS: 785 09:53:18 -570.770620 0.387025 BFGS: 786 09:53:18 -570.776793 0.390430 BFGS: 787 09:53:18 -570.780242 0.397588 BFGS: 788 09:53:18 -570.780723 0.398606 BFGS: 789 09:53:19 -570.781035 0.399053 BFGS: 790 09:53:19 -570.781056 0.398591 BFGS: 791 09:53:19 -570.781076 0.397412 BFGS: 792 09:53:19 -570.781076 0.397335 BFGS: 793 09:53:19 -570.781077 0.397289 BFGS: 794 09:53:19 -570.781077 0.397285 BFGS: 795 09:53:20 -570.781077 0.397291 BFGS: 796 09:53:20 -570.781078 0.397292 BFGS: 797 09:53:20 -570.781080 0.397301 BFGS: 798 09:53:20 -570.781085 0.397305 BFGS: 799 09:53:20 -570.781097 0.397315 BFGS: 800 09:53:20 -570.781129 0.397315 BFGS: 801 09:53:21 -570.781214 0.397296 BFGS: 802 09:53:21 -570.781435 0.397193 BFGS: 803 09:53:21 -570.782017 0.396860 BFGS: 804 09:53:21 -570.783541 0.395854 BFGS: 805 09:53:21 -570.787533 0.393027 BFGS: 806 09:53:21 -570.797908 0.385333 BFGS: 807 09:53:22 -570.812488 0.375648 BFGS: 808 09:53:22 -570.828096 0.366681 BFGS: 809 09:53:22 -570.844651 0.358164 BFGS: 810 09:53:22 -570.861887 0.349950 BFGS: 811 09:53:22 -570.879589 0.341955 BFGS: 812 09:53:22 -570.897593 0.334125 BFGS: 813 09:53:23 -570.915768 0.326423 BFGS: 814 09:53:23 -570.934004 0.318823 BFGS: 815 09:53:23 -570.952209 0.311304 BFGS: 816 09:53:23 -570.970303 0.303848 BFGS: 817 09:53:23 -570.988217 0.296443 BFGS: 818 09:53:23 -571.005893 0.289079 BFGS: 819 09:53:24 -571.023280 0.281746 BFGS: 820 09:53:24 -571.040339 0.274438 BFGS: 821 09:53:24 -571.057033 0.267149 BFGS: 822 09:53:24 -571.073333 0.260884 BFGS: 823 09:53:24 -571.089217 0.259841 BFGS: 824 09:53:24 -571.104664 0.258813 BFGS: 825 09:53:25 -571.119658 0.257826 BFGS: 826 09:53:25 -571.134186 0.256898 BFGS: 827 09:53:25 -571.148239 0.256045 BFGS: 828 09:53:25 -571.161808 0.255277 BFGS: 829 09:53:25 -571.174888 0.254604 BFGS: 830 09:53:25 -571.187474 0.254030 BFGS: 831 09:53:26 -571.199565 0.253558 BFGS: 832 09:53:26 -571.211162 0.253187 BFGS: 833 09:53:26 -571.222264 0.252917 BFGS: 834 09:53:26 -571.232877 0.252744 BFGS: 835 09:53:26 -571.243005 0.252662 BFGS: 836 09:53:26 -571.252655 0.252664 BFGS: 837 09:53:26 -571.261838 0.252742 BFGS: 838 09:53:27 -571.270564 0.252887 BFGS: 839 09:53:27 -571.278847 0.253088 BFGS: 840 09:53:27 -571.286701 0.253333 BFGS: 841 09:53:27 -571.294145 0.253613 BFGS: 842 09:53:27 -571.301196 0.253914 BFGS: 843 09:53:27 -571.307875 0.254225 BFGS: 844 09:53:28 -571.314203 0.254537 BFGS: 845 09:53:28 -571.320203 0.254838 BFGS: 846 09:53:28 -571.325895 0.255121 BFGS: 847 09:53:28 -571.331303 0.255378 BFGS: 848 09:53:28 -571.336446 0.255603 BFGS: 849 09:53:28 -571.341347 0.255791 BFGS: 850 09:53:28 -571.346022 0.255938 BFGS: 851 09:53:28 -571.350489 0.256043 BFGS: 852 09:53:28 -571.354764 0.256103 BFGS: 853 09:53:29 -571.358861 0.257178 BFGS: 854 09:53:29 -571.362791 0.261703 BFGS: 855 09:53:29 -571.366565 0.266027 BFGS: 856 09:53:29 -571.370192 0.270155 BFGS: 857 09:53:29 -571.373680 0.274094 BFGS: 858 09:53:29 -571.377037 0.277854 BFGS: 859 09:53:29 -571.380267 0.281441 BFGS: 860 09:53:29 -571.383377 0.284863 BFGS: 861 09:53:30 -571.386370 0.288128 BFGS: 862 09:53:30 -571.389252 0.291243 BFGS: 863 09:53:30 -571.392025 0.294216 BFGS: 864 09:53:30 -571.394694 0.297054 BFGS: 865 09:53:30 -571.397261 0.299765 BFGS: 866 09:53:30 -571.399731 0.302355 BFGS: 867 09:53:30 -571.402106 0.304830 BFGS: 868 09:53:30 -571.404390 0.307198 BFGS: 869 09:53:31 -571.406586 0.309462 BFGS: 870 09:53:31 -571.408699 0.311630 BFGS: 871 09:53:31 -571.410732 0.313707 BFGS: 872 09:53:31 -571.412690 0.315696 BFGS: 873 09:53:31 -571.414578 0.317601 BFGS: 874 09:53:31 -571.416400 0.319428 BFGS: 875 09:53:31 -571.418164 0.321178 BFGS: 876 09:53:31 -571.419874 0.322853 BFGS: 877 09:53:32 -571.421540 0.324457 BFGS: 878 09:53:32 -571.423167 0.325991 BFGS: 879 09:53:32 -571.424765 0.327457 BFGS: 880 09:53:32 -571.426343 0.328856 BFGS: 881 09:53:32 -571.427911 0.330190 BFGS: 882 09:53:32 -571.429479 0.331464 BFGS: 883 09:53:32 -571.431059 0.332683 BFGS: 884 09:53:33 -571.432678 0.333830 BFGS: 885 09:53:33 -571.434394 0.334980 BFGS: 886 09:53:33 -571.436261 0.336128 BFGS: 887 09:53:33 -571.438333 0.337309 BFGS: 888 09:53:33 -571.440663 0.338540 BFGS: 889 09:53:33 -571.443306 0.339834 BFGS: 890 09:53:33 -571.446316 0.341191 BFGS: 891 09:53:33 -571.449740 0.342608 BFGS: 892 09:53:34 -571.453620 0.344075 BFGS: 893 09:53:34 -571.457988 0.345578 BFGS: 894 09:53:34 -571.462854 0.347105 BFGS: 895 09:53:34 -571.468205 0.348639 BFGS: 896 09:53:34 -571.474004 0.350166 BFGS: 897 09:53:34 -571.480181 0.351670 BFGS: 898 09:53:35 -571.486650 0.353137 BFGS: 899 09:53:35 -571.493307 0.354555 BFGS: 900 09:53:35 -571.500053 0.355908 BFGS: 901 09:53:35 -571.506798 0.357176 BFGS: 902 09:53:35 -571.513458 0.358296 BFGS: 903 09:53:35 -571.520200 0.359709 BFGS: 904 09:53:36 -571.526824 0.362337 BFGS: 905 09:53:36 -571.533209 0.359331 BFGS: 906 09:53:36 -571.539484 0.358009 BFGS: 907 09:53:36 -571.545686 0.356934 BFGS: 908 09:53:36 -571.551787 0.355894 BFGS: 909 09:53:36 -571.557768 0.354769 BFGS: 910 09:53:37 -571.563617 0.353549 BFGS: 911 09:53:37 -571.569326 0.352230 BFGS: 912 09:53:37 -571.574885 0.350817 BFGS: 913 09:53:37 -571.580289 0.349314 BFGS: 914 09:53:37 -571.585531 0.347723 BFGS: 915 09:53:37 -571.590604 0.346046 BFGS: 916 09:53:37 -571.595505 0.344282 BFGS: 917 09:53:37 -571.600228 0.342432 BFGS: 918 09:53:38 -571.604768 0.340496 BFGS: 919 09:53:38 -571.609122 0.338472 BFGS: 920 09:53:38 -571.613287 0.336359 BFGS: 921 09:53:38 -571.617258 0.334156 BFGS: 922 09:53:38 -571.621034 0.331860 BFGS: 923 09:53:38 -571.624611 0.329471 BFGS: 924 09:53:38 -571.627988 0.326985 BFGS: 925 09:53:39 -571.631163 0.324401 BFGS: 926 09:53:39 -571.634134 0.321715 BFGS: 927 09:53:39 -571.636899 0.318926 BFGS: 928 09:53:39 -571.639459 0.316030 BFGS: 929 09:53:39 -571.641811 0.313025 BFGS: 930 09:53:39 -571.643957 0.309908 BFGS: 931 09:53:39 -571.645896 0.306678 BFGS: 932 09:53:39 -571.647629 0.303333 BFGS: 933 09:53:40 -571.649157 0.299873 BFGS: 934 09:53:40 -571.650481 0.296299 BFGS: 935 09:53:40 -571.651603 0.292619 BFGS: 936 09:53:40 -571.652528 0.288847 BFGS: 937 09:53:40 -571.653259 0.285016 BFGS: 938 09:53:40 -571.653802 0.281196 BFGS: 939 09:53:40 -571.654162 0.277574 BFGS: 940 09:53:41 -571.654301 0.276204 BFGS: 941 09:53:41 -571.654349 0.275688 BFGS: 942 09:53:41 -571.654350 0.275970 BFGS: 943 09:53:41 -571.654358 0.277860 BFGS: 944 09:53:41 -571.654361 0.278310 BFGS: 945 09:53:41 -571.654382 0.279506 BFGS: 946 09:53:41 -571.654420 0.280510 BFGS: 947 09:53:41 -571.654530 0.281818 BFGS: 948 09:53:41 -571.654801 0.282924 BFGS: 949 09:53:41 -571.655519 0.283745 BFGS: 950 09:53:42 -571.657364 0.282098 BFGS: 951 09:53:42 -571.662029 0.274635 BFGS: 952 09:53:42 -571.669262 0.260107 BFGS: 953 09:53:42 -571.678420 0.242081 BFGS: 954 09:53:42 -571.689152 0.221097 BFGS: 955 09:53:42 -571.701047 0.197934 BFGS: 956 09:53:42 -571.713586 0.176287 BFGS: 957 09:53:42 -571.726176 0.157941 BFGS: 958 09:53:42 -571.738141 0.134535 BFGS: 959 09:53:43 -571.748735 0.106191 BFGS: 960 09:53:43 -571.757146 0.072693 BFGS: 961 09:53:43 -571.762417 0.032972 BFGS: 962 09:53:43 -571.763506 0.004804 BFGS: 963 09:53:43 -571.763532 0.002974 BFGS: 964 09:53:43 -571.763548 0.000103 BFGS: 965 09:53:43 -571.763548 0.000061 BFGS: 966 09:53:43 -571.763548 0.000013 BFGS: 967 09:53:43 -571.763548 0.000005 BFGS: 968 09:53:44 -571.763548 0.000002 BFGS: 969 09:53:44 -571.763548 0.000000 BFGS: 970 09:53:44 -571.763548 0.000000 BFGS: 971 09:53:44 -571.763548 0.000000 BFGS: 972 09:53:44 -571.763548 0.000000 BFGS: 973 09:53:44 -571.763548 0.000000 Minimization converged after 973 steps. Maximum force component: 4.629328285993771e-09 eV/Angstrom Maximum stress component: 2.6035814919461937e-11 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 = [[3.69186648e-31 0.00000000e+00 4.21453365e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 2.59964422e-01 9.65232806e-01] [0.00000000e+00 7.40035578e-01 9.65232806e-01] [2.40035578e-01 5.00000000e-01 4.65232806e-01] [7.59964422e-01 5.00000000e-01 4.65232806e-01] [5.00000000e-01 7.59964422e-01 5.34767194e-01] [5.00000000e-01 2.40035578e-01 5.34767194e-01] [2.59964422e-01 1.19008576e-31 3.47671938e-02] [7.40035578e-01 2.49697801e-31 3.47671938e-02] [1.73234472e-30 3.37691315e-01 8.83982805e-01] [3.59263848e-31 6.62308685e-01 8.83982805e-01] [1.62308685e-01 5.00000000e-01 3.83982805e-01] [8.37691315e-01 5.00000000e-01 3.83982805e-01] [5.00000000e-01 8.37691315e-01 6.16017195e-01] [5.00000000e-01 1.62308685e-01 6.16017195e-01] [3.37691315e-01 0.00000000e+00 1.16017195e-01] [6.62308685e-01 0.00000000e+00 1.16017195e-01] [0.00000000e+00 3.52100102e-01 5.06129109e-01] [0.00000000e+00 6.47899898e-01 5.06129109e-01] [1.47899898e-01 5.00000000e-01 6.12910887e-03] [8.52100102e-01 5.00000000e-01 6.12910887e-03] [5.00000000e-01 8.52100102e-01 9.93870891e-01] [5.00000000e-01 1.47899898e-01 9.93870891e-01] [3.52100102e-01 0.00000000e+00 4.93870891e-01] [6.47899898e-01 1.61001466e-30 4.93870891e-01] [0.00000000e+00 3.35694907e-01 5.89330938e-01] [0.00000000e+00 6.64305093e-01 5.89330938e-01] [1.64305093e-01 5.00000000e-01 8.93309377e-02] [8.35694907e-01 5.00000000e-01 8.93309377e-02] [5.00000000e-01 8.35694907e-01 9.10669062e-01] [5.00000000e-01 1.64305093e-01 9.10669062e-01] [3.35694907e-01 0.00000000e+00 4.10669062e-01] [6.64305093e-01 5.17778263e-31 4.10669062e-01] [1.16223877e-31 3.55360270e-01 6.82339125e-01] [8.94238022e-31 6.44639730e-01 6.82339125e-01] [1.44639730e-01 5.00000000e-01 1.82339125e-01] [8.55360270e-01 5.00000000e-01 1.82339125e-01] [5.00000000e-01 8.55360270e-01 8.17660875e-01] [5.00000000e-01 1.44639730e-01 8.17660875e-01] [3.55360270e-01 0.00000000e+00 3.17660875e-01] [6.44639730e-01 0.00000000e+00 3.17660875e-01] [1.58965164e-01 2.26736565e-01 4.40555266e-01] [8.41034836e-01 7.73263435e-01 4.40555266e-01] [2.73263435e-01 6.58965164e-01 9.40555266e-01] [7.26736565e-01 3.41034836e-01 9.40555266e-01] [3.41034836e-01 7.26736565e-01 5.94447336e-02] [6.58965164e-01 2.73263435e-01 5.94447336e-02] [2.26736565e-01 1.58965164e-01 5.59444734e-01] [7.73263435e-01 8.41034836e-01 5.59444734e-01] [3.41034836e-01 2.73263435e-01 5.94447336e-02] [6.58965164e-01 7.26736565e-01 5.94447336e-02] [2.26736565e-01 8.41034836e-01 5.59444734e-01] [7.73263435e-01 1.58965164e-01 5.59444734e-01] [1.58965164e-01 7.73263435e-01 4.40555266e-01] [8.41034836e-01 2.26736565e-01 4.40555266e-01] [2.73263435e-01 3.41034836e-01 9.40555266e-01] [7.26736565e-01 6.58965164e-01 9.40555266e-01] [1.74880204e-01 1.50660251e-01 6.37759974e-01] [8.25119796e-01 8.49339749e-01 6.37759974e-01] [3.49339749e-01 6.74880204e-01 1.37759974e-01] [6.50660251e-01 3.25119796e-01 1.37759974e-01] [3.25119796e-01 6.50660251e-01 8.62240026e-01] [6.74880204e-01 3.49339749e-01 8.62240026e-01] [1.50660251e-01 1.74880204e-01 3.62240026e-01] [8.49339749e-01 8.25119796e-01 3.62240026e-01] [3.25119796e-01 3.49339749e-01 8.62240026e-01] [6.74880204e-01 6.50660251e-01 8.62240026e-01] [1.50660251e-01 8.25119796e-01 3.62240026e-01] [8.49339749e-01 1.74880204e-01 3.62240026e-01] [1.74880204e-01 8.49339749e-01 6.37759974e-01] [8.25119796e-01 1.50660251e-01 6.37759974e-01] [3.49339749e-01 3.25119796e-01 1.37759974e-01] [6.50660251e-01 6.74880204e-01 1.37759974e-01] [3.39187617e-01 3.37931862e-01 6.82596126e-01] [6.60812383e-01 6.62068138e-01 6.82596126e-01] [1.62068138e-01 8.39187617e-01 1.82596126e-01] [8.37931862e-01 1.60812383e-01 1.82596126e-01] [1.60812383e-01 8.37931862e-01 8.17403874e-01] [8.39187617e-01 1.62068138e-01 8.17403874e-01] [3.37931862e-01 3.39187617e-01 3.17403874e-01] [6.62068138e-01 6.60812383e-01 3.17403874e-01] [1.60812383e-01 1.62068138e-01 8.17403874e-01] [8.39187617e-01 8.37931862e-01 8.17403874e-01] [3.37931862e-01 6.60812383e-01 3.17403874e-01] [6.62068138e-01 3.39187617e-01 3.17403874e-01] [3.39187617e-01 6.62068138e-01 6.82596126e-01] [6.60812383e-01 3.37931862e-01 6.82596126e-01] [1.62068138e-01 1.60812383e-01 1.82596126e-01] [8.37931862e-01 8.39187617e-01 1.82596126e-01] [1.49554606e-01 3.53996596e-01 7.53689079e-01] [8.50445394e-01 6.46003404e-01 7.53689079e-01] [1.46003404e-01 6.49554606e-01 2.53689079e-01] [8.53996596e-01 3.50445394e-01 2.53689079e-01] [3.50445394e-01 8.53996596e-01 7.46310921e-01] [6.49554606e-01 1.46003404e-01 7.46310921e-01] [3.53996596e-01 1.49554606e-01 2.46310921e-01] [6.46003404e-01 8.50445394e-01 2.46310921e-01] [3.50445394e-01 1.46003404e-01 7.46310921e-01] [6.49554606e-01 8.53996596e-01 7.46310921e-01] [3.53996596e-01 8.50445394e-01 2.46310921e-01] [6.46003404e-01 1.49554606e-01 2.46310921e-01] [1.49554606e-01 6.46003404e-01 7.53689079e-01] [8.50445394e-01 3.53996596e-01 7.53689079e-01] [1.46003404e-01 3.50445394e-01 2.53689079e-01] [8.53996596e-01 6.49554606e-01 2.53689079e-01]] cellpar = Cell([[8.046246727001698, 8.87500289152752e-36, 2.0348042687546566e-36], [-2.8994540394474397e-37, 8.046246727001863, -5.910195993238639e-17], [6.669687196883004e-36, -1.207558068140982e-16, 30.368820481461302]]) forces = [[ 1.14381892e-66 4.76052711e-30 5.98919380e-30] [-5.79057168e-67 -2.18190826e-30 -2.99459690e-30] [ 2.70297999e-46 -4.62932829e-09 4.71174928e-10] [-3.17368474e-30 4.62932829e-09 4.71174928e-10] [ 4.62932829e-09 -1.86956988e-27 4.71174928e-10] [-4.62932829e-09 -1.87512383e-27 4.71174928e-10] [-1.58684237e-30 -4.62932829e-09 -4.71174928e-10] [-1.58684237e-30 4.62932829e-09 -4.71174928e-10] [-4.62932829e-09 1.87363617e-27 -4.71174928e-10] [ 4.62932829e-09 1.87730574e-27 -4.71174928e-10] [-1.38848707e-30 -1.68848199e-11 -3.80001719e-09] [ 3.96710592e-31 1.68848199e-11 -3.80001719e-09] [ 1.68848199e-11 1.51092482e-26 -3.80001719e-09] [-1.68848199e-11 1.51084548e-26 -3.80001719e-09] [-1.58684237e-30 -1.68848199e-11 3.80001719e-09] [ 8.33962200e-46 1.68848199e-11 3.80001719e-09] [-1.68848199e-11 -1.51100416e-26 3.80001719e-09] [ 1.68848199e-11 -1.51100416e-26 3.80001719e-09] [ 1.58684237e-30 -1.28400946e-09 6.34732831e-11] [-3.23289221e-47 1.28400946e-09 6.34732831e-11] [ 1.28400946e-09 -2.51595950e-28 6.34732831e-11] [-1.28400946e-09 -2.53976214e-28 6.34732831e-11] [ 3.23289221e-47 -1.28400946e-09 -6.34732831e-11] [-6.02092900e-47 1.28400946e-09 -6.34732831e-11] [-1.28400946e-09 2.52389371e-28 -6.34732831e-11] [ 1.28400946e-09 2.51595950e-28 -6.34732831e-11] [ 1.58684237e-30 -6.59024434e-10 6.47004724e-10] [-3.17368474e-30 6.59024434e-10 6.47004724e-10] [ 6.59024434e-10 -2.57269055e-27 6.47004724e-10] [-6.59024434e-10 -2.57269055e-27 6.47004724e-10] [-1.18349172e-46 -6.59024434e-10 -6.47004724e-10] [-1.58684237e-30 6.59024434e-10 -6.47004724e-10] [-6.59024434e-10 2.57269055e-27 -6.47004724e-10] [ 6.59024434e-10 2.57229384e-27 -6.47004724e-10] [-4.84016848e-46 -1.05081084e-09 -2.37626754e-09] [-5.59748499e-46 1.05081084e-09 -2.37626754e-09] [ 1.05081084e-09 9.44877344e-27 -2.37626754e-09] [-1.05081084e-09 9.44718660e-27 -2.37626754e-09] [ 5.59748499e-46 -1.05081084e-09 2.37626754e-09] [ 1.58684237e-30 1.05081084e-09 2.37626754e-09] [-1.05081084e-09 -9.44798002e-27 2.37626754e-09] [ 1.05081084e-09 -9.44877344e-27 2.37626754e-09] [-2.20674929e-09 2.97496316e-10 -1.24994530e-09] [ 2.20674929e-09 -2.97496316e-10 -1.24994530e-09] [-2.97496316e-10 -2.20674929e-09 -1.24994530e-09] [ 2.97496316e-10 2.20674929e-09 -1.24994530e-09] [ 2.20674929e-09 2.97496316e-10 1.24994530e-09] [-2.20674929e-09 -2.97496316e-10 1.24994530e-09] [ 2.97496316e-10 -2.20674929e-09 1.24994530e-09] [-2.97496316e-10 2.20674929e-09 1.24994530e-09] [ 2.20674929e-09 -2.97496316e-10 1.24994530e-09] [-2.20674929e-09 2.97496316e-10 1.24994530e-09] [ 2.97496316e-10 2.20674929e-09 1.24994530e-09] [-2.97496316e-10 -2.20674929e-09 1.24994530e-09] [-2.20674929e-09 -2.97496316e-10 -1.24994530e-09] [ 2.20674929e-09 2.97496316e-10 -1.24994530e-09] [-2.97496316e-10 2.20674929e-09 -1.24994530e-09] [ 2.97496316e-10 -2.20674929e-09 -1.24994530e-09] [-2.62745045e-09 2.21478864e-09 -1.28629918e-09] [ 2.62745045e-09 -2.21478864e-09 -1.28629918e-09] [-2.21478864e-09 -2.62745045e-09 -1.28629918e-09] [ 2.21478864e-09 2.62745045e-09 -1.28629918e-09] [ 2.62745045e-09 2.21478864e-09 1.28629918e-09] [-2.62745045e-09 -2.21478864e-09 1.28629918e-09] [ 2.21478864e-09 -2.62745045e-09 1.28629918e-09] [-2.21478864e-09 2.62745045e-09 1.28629918e-09] [ 2.62745045e-09 -2.21478864e-09 1.28629918e-09] [-2.62745045e-09 2.21478864e-09 1.28629918e-09] [ 2.21478864e-09 2.62745045e-09 1.28629918e-09] [-2.21478864e-09 -2.62745045e-09 1.28629918e-09] [-2.62745045e-09 -2.21478864e-09 -1.28629918e-09] [ 2.62745045e-09 2.21478864e-09 -1.28629918e-09] [-2.21478864e-09 2.62745045e-09 -1.28629918e-09] [ 2.21478864e-09 -2.62745045e-09 -1.28629918e-09] [ 8.45170035e-10 -5.16354261e-10 -3.52256053e-10] [-8.45170035e-10 5.16354261e-10 -3.52256053e-10] [ 5.16354261e-10 8.45170035e-10 -3.52256053e-10] [-5.16354261e-10 -8.45170035e-10 -3.52256053e-10] [-8.45170035e-10 -5.16354261e-10 3.52256053e-10] [ 8.45170035e-10 5.16354261e-10 3.52256053e-10] [-5.16354261e-10 8.45170035e-10 3.52256053e-10] [ 5.16354261e-10 -8.45170035e-10 3.52256053e-10] [-8.45170035e-10 5.16354261e-10 3.52256053e-10] [ 8.45170035e-10 -5.16354261e-10 3.52256053e-10] [-5.16354261e-10 -8.45170035e-10 3.52256053e-10] [ 5.16354261e-10 8.45170035e-10 3.52256053e-10] [ 8.45170035e-10 5.16354261e-10 -3.52256053e-10] [-8.45170035e-10 -5.16354261e-10 -3.52256053e-10] [ 5.16354261e-10 -8.45170035e-10 -3.52256053e-10] [-5.16354261e-10 8.45170035e-10 -3.52256053e-10] [ 1.88856021e-09 1.63991119e-09 1.78409693e-09] [-1.88856021e-09 -1.63991119e-09 1.78409693e-09] [-1.63991119e-09 1.88856021e-09 1.78409693e-09] [ 1.63991119e-09 -1.88856021e-09 1.78409693e-09] [-1.88856021e-09 1.63991119e-09 -1.78409693e-09] [ 1.88856021e-09 -1.63991119e-09 -1.78409693e-09] [ 1.63991119e-09 1.88856021e-09 -1.78409693e-09] [-1.63991119e-09 -1.88856021e-09 -1.78409693e-09] [-1.88856021e-09 -1.63991119e-09 -1.78409693e-09] [ 1.88856021e-09 1.63991119e-09 -1.78409693e-09] [ 1.63991119e-09 -1.88856021e-09 -1.78409693e-09] [-1.63991119e-09 1.88856021e-09 -1.78409693e-09] [ 1.88856021e-09 -1.63991119e-09 1.78409693e-09] [-1.88856021e-09 1.63991119e-09 1.78409693e-09] [-1.63991119e-09 -1.88856021e-09 1.78409693e-09] [ 1.63991119e-09 1.88856021e-09 1.78409693e-09]] stress = [-1.01615606e-11 -1.01615606e-11 -2.60358149e-11 1.71665943e-26 -6.45667846e-33 3.97740949e-48] energy per atom = -5.3939957323052115 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0