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: ThreeBodyBondOrder_KDS_KhorDasSarma_1988_Si__MO_722489435928_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 19:44:39 -363.083253 5.501630 BFGS: 1 19:44:39 -369.486381 5.164488 BFGS: 2 19:44:39 -375.551675 7.210921 BFGS: 3 19:44:39 -437.580482 2.121887 BFGS: 4 19:44:40 -440.816473 2.656443 BFGS: 5 19:44:40 -443.288106 2.339642 BFGS: 6 19:44:40 -444.898189 1.097429 BFGS: 7 19:44:40 -445.862899 0.984193 BFGS: 8 19:44:40 -447.257389 1.674272 BFGS: 9 19:44:40 -450.143680 2.821311 BFGS: 10 19:44:40 -392.279564 5.729845 BFGS: 11 19:44:41 -323.568150 6.342554 BFGS: 12 19:44:41 -270.361083 7.183252 BFGS: 13 19:44:41 -273.616289 7.023481 BFGS: 14 19:44:42 -276.947655 6.755105 BFGS: 15 19:44:42 -342.600240 5.906695 BFGS: 16 19:44:43 -345.065952 5.800335 BFGS: 17 19:44:44 -347.359580 5.651441 BFGS: 18 19:44:44 -406.781923 1.939362 BFGS: 19 19:44:45 -455.781891 2.636595 BFGS: 20 19:44:45 -456.846633 2.266214 BFGS: 21 19:44:46 -458.436603 1.567108 BFGS: 22 19:44:46 -459.679646 1.036620 BFGS: 23 19:44:47 -460.355810 0.971434 BFGS: 24 19:44:47 -460.603886 0.978720 BFGS: 25 19:44:47 -460.799115 0.980489 BFGS: 26 19:44:47 -460.925651 0.978949 BFGS: 27 19:44:48 -461.020629 0.977092 BFGS: 28 19:44:48 -461.101677 0.975910 BFGS: 29 19:44:48 -461.175627 0.975466 BFGS: 30 19:44:48 -461.244934 0.975581 BFGS: 31 19:44:48 -461.310578 0.976048 BFGS: 32 19:44:49 -461.373099 0.976687 BFGS: 33 19:44:49 -461.432916 0.977357 BFGS: 34 19:44:49 -461.490395 0.977956 BFGS: 35 19:44:50 -461.545849 0.978414 BFGS: 36 19:44:50 -461.599539 0.978685 BFGS: 37 19:44:50 -461.651678 0.978741 BFGS: 38 19:44:51 -461.702439 0.978570 BFGS: 39 19:44:51 -461.751965 0.978166 BFGS: 40 19:44:52 -461.800374 0.977533 BFGS: 41 19:44:52 -461.847772 0.976678 BFGS: 42 19:44:52 -461.894249 0.975612 BFGS: 43 19:44:52 -461.939888 0.974348 BFGS: 44 19:44:53 -461.984764 0.972900 BFGS: 45 19:44:53 -462.028947 0.971284 BFGS: 46 19:44:53 -462.072500 0.969512 BFGS: 47 19:44:54 -462.115481 0.967601 BFGS: 48 19:44:54 -462.157941 0.965563 BFGS: 49 19:44:55 -462.199931 0.963411 BFGS: 50 19:44:55 -462.241492 0.961158 BFGS: 51 19:44:55 -462.282666 0.958816 BFGS: 52 19:44:56 -462.323488 0.956395 BFGS: 53 19:44:56 -462.363993 0.953906 BFGS: 54 19:44:56 -476.955072 1.148702 BFGS: 55 19:44:56 -477.002097 1.129114 BFGS: 56 19:44:57 -477.050488 1.111364 BFGS: 57 19:44:57 -477.099772 1.095182 BFGS: 58 19:44:57 -477.149760 1.080182 BFGS: 59 19:44:57 -477.200355 1.066043 BFGS: 60 19:44:57 -477.251484 1.052522 BFGS: 61 19:44:58 -477.303086 1.039436 BFGS: 62 19:44:58 -477.355102 1.026641 BFGS: 63 19:44:58 -477.407483 1.014025 BFGS: 64 19:44:59 -477.460189 1.001503 BFGS: 65 19:44:59 -477.513194 0.989017 BFGS: 66 19:45:00 -477.566446 0.976567 BFGS: 67 19:45:00 -477.626170 0.965217 BFGS: 68 19:45:01 -477.754816 0.962494 BFGS: 69 19:45:01 -477.909978 0.983027 BFGS: 70 19:45:02 -478.692242 2.033012 BFGS: 71 19:45:02 -479.587340 1.260307 BFGS: 72 19:45:02 -479.865861 0.791947 BFGS: 73 19:45:03 -479.966477 0.779450 BFGS: 74 19:45:03 -480.043301 0.768920 BFGS: 75 19:45:03 -480.110286 0.758091 BFGS: 76 19:45:04 -480.830894 0.675057 BFGS: 77 19:45:04 -480.886123 0.667080 BFGS: 78 19:45:04 -480.937259 0.659947 BFGS: 79 19:45:04 -480.985192 0.652357 BFGS: 80 19:45:05 -481.030485 0.644051 BFGS: 81 19:45:05 -481.073526 0.635049 BFGS: 82 19:45:05 -481.114589 0.625434 BFGS: 83 19:45:06 -481.153880 0.615290 BFGS: 84 19:45:06 -481.191555 0.609497 BFGS: 85 19:45:06 -481.227739 0.621173 BFGS: 86 19:45:07 -481.262535 0.631996 BFGS: 87 19:45:07 -481.296027 0.641944 BFGS: 88 19:45:08 -481.328289 0.650993 BFGS: 89 19:45:08 -481.359385 0.659114 BFGS: 90 19:45:09 -481.389370 0.666280 BFGS: 91 19:45:09 -481.418297 0.672457 BFGS: 92 19:45:09 -481.446213 0.677607 BFGS: 93 19:45:09 -481.473161 0.681687 BFGS: 94 19:45:10 -481.499183 0.684647 BFGS: 95 19:45:10 -481.524321 0.686427 BFGS: 96 19:45:10 -416.438311 4.548369 BFGS: 97 19:45:10 -416.464776 4.543560 BFGS: 98 19:45:11 -416.495445 4.539860 BFGS: 99 19:45:11 -416.530817 4.535919 BFGS: 100 19:45:12 -416.571419 4.531086 BFGS: 101 19:45:12 -416.617813 4.524990 BFGS: 102 19:45:12 -416.670609 4.517364 BFGS: 103 19:45:12 -416.730475 4.507975 BFGS: 104 19:45:13 -481.705265 0.627471 BFGS: 105 19:45:13 -481.723542 0.610274 BFGS: 106 19:45:13 -481.750418 0.577116 BFGS: 107 19:45:13 -416.922211 4.503461 BFGS: 108 19:45:14 -416.955999 4.512168 BFGS: 109 19:45:14 -416.997940 4.526981 BFGS: 110 19:45:14 -417.056747 4.552058 BFGS: 111 19:45:14 -417.120549 4.579373 BFGS: 112 19:45:15 -417.161147 4.582706 BFGS: 113 19:45:15 -417.189758 4.578547 BFGS: 114 19:45:15 -416.621049 4.571837 BFGS: 115 19:45:16 -416.644953 4.560384 BFGS: 116 19:45:16 -416.667266 4.548247 BFGS: 117 19:45:16 -416.688396 4.535468 BFGS: 118 19:45:16 -416.708531 4.522112 BFGS: 119 19:45:16 -416.727789 4.508221 BFGS: 120 19:45:17 -416.746267 4.493812 BFGS: 121 19:45:17 -416.764053 4.478876 BFGS: 122 19:45:17 -416.781241 4.463383 BFGS: 123 19:45:18 -416.797937 4.447272 BFGS: 124 19:45:18 -416.814268 4.430449 BFGS: 125 19:45:18 -416.830397 4.412764 BFGS: 126 19:45:18 -481.217870 0.534335 BFGS: 127 19:45:18 -481.243492 0.471469 BFGS: 128 19:45:19 -481.296642 0.418816 BFGS: 129 19:45:19 -481.318165 0.404586 BFGS: 130 19:45:19 -416.804100 4.414042 BFGS: 131 19:45:19 -416.830787 4.412770 BFGS: 132 19:45:20 -416.947977 4.379173 BFGS: 133 19:45:20 -481.176221 0.683057 BFGS: 134 19:45:20 -481.234132 0.575993 BFGS: 135 19:45:20 -481.312654 0.433122 BFGS: 136 19:45:21 -481.332099 0.406495 BFGS: 137 19:45:21 -416.809845 4.416481 BFGS: 138 19:45:21 -416.857678 4.417738 BFGS: 139 19:45:21 -416.998163 4.374352 BFGS: 140 19:45:22 -481.195726 0.649965 BFGS: 141 19:45:22 -481.248233 0.551670 BFGS: 142 19:45:22 -481.307962 0.443838 BFGS: 143 19:45:22 -416.900294 4.379261 BFGS: 144 19:45:23 -481.321400 0.419527 BFGS: 145 19:45:23 -416.949355 4.381792 BFGS: 146 19:45:23 -416.967931 4.379749 BFGS: 147 19:45:24 -463.768403 1.364179 BFGS: 148 19:45:24 -463.963849 1.303849 BFGS: 149 19:45:24 -464.146698 1.241293 BFGS: 150 19:45:25 -481.199275 0.539571 BFGS: 151 19:45:25 -481.257305 0.484917 BFGS: 152 19:45:25 -481.298366 0.439484 BFGS: 153 19:45:26 -416.945156 4.392457 BFGS: 154 19:45:26 -481.304795 0.437471 BFGS: 155 19:45:26 -481.309773 0.432758 BFGS: 156 19:45:27 -416.809737 4.429632 BFGS: 157 19:45:27 -417.027342 4.363246 BFGS: 158 19:45:28 -481.265584 0.488217 BFGS: 159 19:45:28 -481.278599 0.476709 BFGS: 160 19:45:28 -416.852928 4.416567 BFGS: 161 19:45:28 -481.296805 0.459121 BFGS: 162 19:45:28 -481.309523 0.443864 BFGS: 163 19:45:29 -416.543696 4.526173 BFGS: 164 19:45:29 -417.012910 4.371019 BFGS: 165 19:45:29 -481.203689 0.560714 BFGS: 166 19:45:30 -481.240154 0.526480 BFGS: 167 19:45:30 -416.635209 4.502168 BFGS: 168 19:45:30 -481.283205 0.481015 BFGS: 169 19:45:31 -481.309794 0.447497 BFGS: 170 19:45:31 -416.084486 4.695179 BFGS: 171 19:45:31 -416.977413 4.389108 BFGS: 172 19:45:32 -464.391475 1.147371 BFGS: 173 19:45:32 -464.479711 1.102983 BFGS: 174 19:45:32 -464.566819 1.057597 BFGS: 175 19:45:32 -464.652913 1.010503 BFGS: 176 19:45:33 -464.738067 0.961139 BFGS: 177 19:45:33 -480.976118 0.709153 BFGS: 178 19:45:34 -481.065870 0.632539 BFGS: 179 19:45:34 -416.429496 4.526016 BFGS: 180 19:45:34 -481.138422 0.572981 BFGS: 181 19:45:35 -481.183025 0.531668 BFGS: 182 19:45:35 -481.247216 0.463420 BFGS: 183 19:45:36 -416.794001 4.435361 BFGS: 184 19:45:36 -416.964218 4.380304 BFGS: 185 19:45:37 -464.608934 1.042498 BFGS: 186 19:45:37 -464.701838 0.991791 BFGS: 187 19:45:37 -464.792560 0.939160 BFGS: 188 19:45:38 -480.976700 0.704702 BFGS: 189 19:45:38 -481.078483 0.600677 BFGS: 190 19:45:38 -416.592717 4.473826 BFGS: 191 19:45:39 -481.128218 0.560022 BFGS: 192 19:45:39 -481.161918 0.531372 BFGS: 193 19:45:39 -481.207081 0.489412 BFGS: 194 19:45:40 -416.943061 4.380681 BFGS: 195 19:45:40 -481.240885 0.470608 BFGS: 196 19:45:41 -481.259629 0.461282 BFGS: 197 19:45:41 -481.275619 0.451940 BFGS: 198 19:45:41 -417.053302 4.352150 BFGS: 199 19:45:42 -417.070834 4.346373 BFGS: 200 19:45:42 -481.292183 0.447455 BFGS: 201 19:45:43 -481.293560 0.447849 BFGS: 202 19:45:43 -481.302801 0.448524 BFGS: 203 19:45:43 -481.311752 0.445968 BFGS: 204 19:45:44 -481.321014 0.437497 BFGS: 205 19:45:44 -416.924096 4.380012 BFGS: 206 19:45:44 -416.975794 4.367984 BFGS: 207 19:45:44 -481.321472 0.435925 BFGS: 208 19:45:44 -417.022560 4.358433 BFGS: 209 19:45:44 -417.032693 4.358677 BFGS: 210 19:45:45 -417.124656 4.360720 BFGS: 211 19:45:45 -417.201100 4.354382 BFGS: 212 19:45:46 -400.020595 5.069277 BFGS: 213 19:45:46 -463.767930 1.206482 BFGS: 214 19:45:47 -463.889704 1.204547 BFGS: 215 19:45:47 -464.092657 1.191570 BFGS: 216 19:45:48 -464.213790 1.173524 BFGS: 217 19:45:48 -464.303253 1.150024 BFGS: 218 19:45:49 -464.379616 1.121449 BFGS: 219 19:45:50 -481.293862 0.518992 BFGS: 220 19:45:50 -481.303060 0.503995 BFGS: 221 19:45:52 -481.316592 0.464714 BFGS: 222 19:45:52 -481.318742 0.460879 BFGS: 223 19:45:53 -481.329813 0.445242 BFGS: 224 19:45:54 -417.111903 4.353034 BFGS: 225 19:45:54 -481.332618 0.445535 BFGS: 226 19:45:55 -481.334641 0.444952 BFGS: 227 19:45:55 -399.463346 5.109825 BFGS: 228 19:45:55 -417.156447 4.333833 BFGS: 229 19:45:56 -481.308433 0.450607 BFGS: 230 19:45:56 -481.320190 0.460505 BFGS: 231 19:45:56 -464.288898 1.148923 BFGS: 232 19:45:57 -464.334181 1.130734 BFGS: 233 19:45:57 -481.173214 0.554489 BFGS: 234 19:45:58 -481.228598 0.523862 BFGS: 235 19:45:59 -481.296951 0.484888 BFGS: 236 19:45:59 -417.076287 4.335344 BFGS: 237 19:46:01 -481.321277 0.464119 BFGS: 238 19:46:01 -481.331402 0.458253 BFGS: 239 19:46:02 -399.769193 5.069147 BFGS: 240 19:46:03 -481.336642 0.461849 BFGS: 241 19:46:05 -464.262341 1.161210 BFGS: 242 19:46:06 -464.277030 1.149734 BFGS: 243 19:46:10 -464.301996 1.129404 BFGS: 244 19:46:13 -464.338856 1.100054 BFGS: 245 19:46:21 -464.390178 1.060540 BFGS: 246 19:46:35 -464.460653 1.008017 BFGS: 247 19:46:40 -481.249759 0.467478 BFGS: 248 19:46:43 -481.271788 0.459497 BFGS: 249 19:46:50 -481.290756 0.453499 BFGS: 250 19:46:53 -481.306698 0.449316 BFGS: 251 19:47:01 -481.319664 0.446849 BFGS: 252 19:47:02 -481.329763 0.446030 BFGS: 253 19:47:04 -417.133349 4.338133 BFGS: 254 19:47:06 -417.141059 4.329580 BFGS: 255 19:47:07 -417.146403 4.325478 BFGS: 256 19:47:09 -417.152999 4.322724 BFGS: 257 19:47:12 -463.933534 1.306166 BFGS: 258 19:47:14 -481.344628 0.447968 BFGS: 259 19:47:14 -464.102175 1.220700 BFGS: 260 19:47:16 -464.108297 1.204210 BFGS: 261 19:47:16 -464.113295 1.188095 BFGS: 262 19:47:17 -464.117397 1.172194 BFGS: 263 19:47:19 -464.120764 1.156406 BFGS: 264 19:47:21 -464.123516 1.140671 BFGS: 265 19:47:26 -464.125763 1.124961 BFGS: 266 19:47:27 -464.127614 1.109280 BFGS: 267 19:47:27 -464.129227 1.093677 BFGS: 268 19:47:29 -464.130628 1.082415 BFGS: 269 19:47:30 -399.940789 5.042402 BFGS: 270 19:47:31 -464.133261 1.090800 BFGS: 271 19:47:32 -464.134345 1.091462 BFGS: 272 19:47:35 -464.136958 1.086799 BFGS: 273 19:47:36 -464.138509 1.078462 BFGS: 274 19:47:37 -464.140448 1.064174 BFGS: 275 19:47:38 -464.141727 1.053417 BFGS: 276 19:47:40 -464.142708 1.049003 BFGS: 277 19:47:41 -464.144304 1.046447 BFGS: 278 19:47:42 -464.146540 1.045473 BFGS: 279 19:47:42 -464.149816 1.043400 BFGS: 280 19:47:44 -399.942600 5.025065 BFGS: 281 19:47:44 -399.948805 5.040938 BFGS: 282 19:47:49 -399.959238 5.056903 BFGS: 283 19:47:51 -464.157015 1.065923 BFGS: 284 19:47:51 -464.160384 1.056145 BFGS: 285 19:47:53 -464.164383 1.044977 BFGS: 286 19:47:53 -464.168145 1.035046 BFGS: 287 19:47:55 -481.330736 0.442133 BFGS: 288 19:47:57 -464.171807 1.039234 BFGS: 289 19:47:57 -481.339852 0.443192 BFGS: 290 19:47:58 -481.345582 0.450407 BFGS: 291 19:47:59 -481.346756 0.448298 BFGS: 292 19:48:00 -481.348574 0.440753 BFGS: 293 19:48:02 -464.176949 1.064168 BFGS: 294 19:48:03 -481.349361 0.439416 BFGS: 295 19:48:05 -464.178080 1.062980 BFGS: 296 19:48:06 -464.178556 1.062729 BFGS: 297 19:48:08 -481.345419 0.452726 BFGS: 298 19:48:09 -481.347970 0.445952 BFGS: 299 19:48:10 -464.176942 1.062018 BFGS: 300 19:48:11 -481.348823 0.442344 BFGS: 301 19:48:11 -481.349259 0.440797 BFGS: 302 19:48:13 -464.164569 1.054807 BFGS: 303 19:48:14 -464.176681 1.060760 BFGS: 304 19:48:15 -481.336801 0.461847 BFGS: 305 19:48:16 -481.344241 0.449786 BFGS: 306 19:48:18 -464.164415 1.054340 BFGS: 307 19:48:19 -481.348222 0.441700 BFGS: 308 19:48:20 -464.178440 1.059667 BFGS: 309 19:48:21 -481.348807 0.440362 BFGS: 310 19:48:24 -481.349235 0.439621 BFGS: 311 19:48:25 -464.153036 1.059899 BFGS: 312 19:48:26 -464.173816 1.061073 BFGS: 313 19:48:29 -481.339853 0.450512 BFGS: 314 19:48:35 -481.344788 0.444648 BFGS: 315 19:48:38 -464.163805 1.061756 BFGS: 316 19:48:40 -481.348670 0.440219 BFGS: 317 19:48:42 -464.177177 1.061008 BFGS: 318 19:48:45 -481.349373 0.439469 BFGS: 319 19:48:47 -464.179787 1.060647 BFGS: 320 19:48:48 -481.349508 0.439346 BFGS: 321 19:48:49 -481.349649 0.439291 BFGS: 322 19:48:51 -464.135583 1.099259 BFGS: 323 19:48:54 -464.169147 1.071237 BFGS: 324 19:48:54 -417.111388 4.371413 BFGS: 325 19:48:55 -481.344369 0.436926 BFGS: 326 19:48:56 -464.171023 1.077217 BFGS: 327 19:48:57 -481.347711 0.439702 BFGS: 328 19:48:58 -481.349626 0.440410 BFGS: 329 19:48:59 -464.139581 1.094661 BFGS: 330 19:49:00 -464.170199 1.072237 BFGS: 331 19:49:00 -481.334510 0.439506 BFGS: 332 19:49:01 -481.342353 0.440387 BFGS: 333 19:49:04 -464.155968 1.082305 BFGS: 334 19:49:05 -481.348232 0.440834 BFGS: 335 19:49:06 -481.351598 0.440972 BFGS: 336 19:49:06 -464.130846 1.097441 BFGS: 337 19:49:07 -464.165338 1.074736 BFGS: 338 19:49:07 -481.336254 0.441703 BFGS: 339 19:49:08 -481.343732 0.441116 BFGS: 340 19:49:09 -464.150316 1.084471 BFGS: 341 19:49:12 -481.349533 0.440501 BFGS: 342 19:49:13 -464.173016 1.069035 BFGS: 343 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0.682069 BFGS: 9924 21:36:39 -484.462036 0.656465 BFGS: 9925 21:36:39 -421.142286 4.448656 BFGS: 9926 21:36:40 -484.479963 0.628135 BFGS: 9927 21:36:40 -421.884748 4.212686 BFGS: 9928 21:36:40 -484.481838 0.625136 BFGS: 9929 21:36:40 -484.483454 0.622485 BFGS: 9930 21:36:40 -420.975630 4.504550 BFGS: 9931 21:36:41 -421.846748 4.224645 BFGS: 9932 21:36:41 -484.358026 0.798573 BFGS: 9933 21:36:42 -484.383268 0.766774 BFGS: 9934 21:36:42 -421.701150 4.271356 BFGS: 9935 21:36:42 -484.406631 0.736007 BFGS: 9936 21:36:42 -484.425013 0.710682 BFGS: 9937 21:36:42 -421.411603 4.363992 BFGS: 9938 21:36:43 -484.445767 0.680637 BFGS: 9939 21:36:43 -484.462249 0.655594 BFGS: 9940 21:36:43 -421.159388 4.446042 BFGS: 9941 21:36:43 -484.479871 0.627491 BFGS: 9942 21:36:43 -421.887302 4.212852 BFGS: 9943 21:36:43 -484.481719 0.624583 BFGS: 9944 21:36:43 -484.483311 0.622009 BFGS: 9945 21:36:44 -420.907549 4.524088 BFGS: 9946 21:36:44 -421.840784 4.226751 BFGS: 9947 21:36:44 -484.350802 0.804454 BFGS: 9948 21:36:44 -484.377827 0.771512 BFGS: 9949 21:36:44 -421.657179 4.283481 BFGS: 9950 21:36:45 -484.403455 0.738774 BFGS: 9951 21:36:45 -484.423495 0.711813 BFGS: 9952 21:36:46 -421.361724 4.376846 BFGS: 9953 21:36:46 -484.445569 0.680439 BFGS: 9954 21:36:46 -484.463028 0.654269 BFGS: 9955 21:36:46 -421.133894 4.450963 BFGS: 9956 21:36:47 -484.480932 0.625948 BFGS: 9957 21:36:49 -421.878638 4.214915 BFGS: 9958 21:36:50 -484.482804 0.622996 BFGS: 9959 21:36:51 -484.484418 0.620382 BFGS: 9960 21:36:51 -421.083172 4.466778 BFGS: 9961 21:36:54 -421.852935 4.222944 BFGS: 9962 21:36:55 -484.371233 0.780913 BFGS: 9963 21:36:55 -484.393409 0.752355 BFGS: 9964 21:36:56 -421.750307 4.255893 BFGS: 9965 21:36:58 -484.413417 0.725645 BFGS: 9966 21:36:59 -484.429328 0.703605 BFGS: 9967 21:37:00 -421.502908 4.333677 BFGS: 9968 21:37:01 -484.447366 0.677546 BFGS: 9969 21:37:01 -484.461840 0.655762 BFGS: 9970 21:37:01 -421.269320 4.408361 BFGS: 9971 21:37:02 -484.477745 0.630780 BFGS: 9972 21:37:02 -421.912021 4.205327 BFGS: 9973 21:37:02 -484.479438 0.628201 BFGS: 9974 21:37:02 -484.480895 0.625909 BFGS: 9975 21:37:02 -420.952709 4.505209 BFGS: 9976 21:37:02 -421.859906 4.220548 BFGS: 9977 21:37:03 -484.351305 0.800911 BFGS: 9978 21:37:03 -484.377778 0.769398 BFGS: 9979 21:37:03 -421.668109 4.278111 BFGS: 9980 21:37:03 -484.403224 0.737632 BFGS: 9981 21:37:03 -484.423106 0.711416 BFGS: 9982 21:37:03 -421.392884 4.363908 BFGS: 9983 21:37:03 -484.444671 0.681344 BFGS: 9984 21:37:03 -484.461751 0.656232 BFGS: 9985 21:37:04 -421.193218 4.428294 BFGS: 9986 21:37:04 -484.478965 0.629536 BFGS: 9987 21:37:04 -421.896887 4.208600 BFGS: 9988 21:37:04 -484.480784 0.626735 BFGS: 9989 21:37:04 -484.482350 0.624253 BFGS: 9990 21:37:04 -421.200328 4.426402 BFGS: 9991 21:37:04 -421.878175 4.214707 BFGS: 9992 21:37:05 -484.379407 0.770150 BFGS: 9993 21:37:05 -484.399338 0.744201 BFGS: 9994 21:37:05 -421.816054 4.235363 BFGS: 9995 21:37:05 -484.416658 0.720987 BFGS: 9996 21:37:05 -484.430493 0.701864 BFGS: 9997 21:37:05 -421.593954 4.304151 BFGS: 9998 21:37:05 -484.446454 0.678980 BFGS: 9999 21:37:05 -484.459337 0.659847 BFGS: 10000 21:37:06 -421.355404 4.379210 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.278475200890498 eV/Angstrom Maximum stress component: 0.03177709635723587 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 = [[2.12316473e-30 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.42025274e-30 1.96267803e-01 9.51725910e-01] [0.00000000e+00 8.03732197e-01 9.51725910e-01] [3.03732197e-01 5.00000000e-01 4.51725910e-01] [6.96267803e-01 5.00000000e-01 4.51725910e-01] [5.00000000e-01 6.96267803e-01 5.48274090e-01] [5.00000000e-01 3.03732197e-01 5.48274090e-01] [1.96267803e-01 0.00000000e+00 4.82740902e-02] [8.03732197e-01 8.38161748e-31 4.82740902e-02] [8.66360100e-31 1.60112956e-01 8.62919314e-01] [0.00000000e+00 8.39887044e-01 8.62919314e-01] [3.39887044e-01 5.00000000e-01 3.62919314e-01] [6.60112956e-01 5.00000000e-01 3.62919314e-01] [5.00000000e-01 6.60112956e-01 6.37080686e-01] [5.00000000e-01 3.39887044e-01 6.37080686e-01] [1.60112956e-01 2.50936182e-30 1.37080686e-01] [8.39887044e-01 0.00000000e+00 1.37080686e-01] [1.05552497e-30 3.59364339e-01 5.18412400e-01] [0.00000000e+00 6.40635661e-01 5.18412400e-01] [1.40635661e-01 5.00000000e-01 1.84124001e-02] [8.59364339e-01 5.00000000e-01 1.84124001e-02] [5.00000000e-01 8.59364339e-01 9.81587600e-01] [5.00000000e-01 1.40635661e-01 9.81587600e-01] [3.59364339e-01 1.19962271e-30 4.81587600e-01] [6.40635661e-01 0.00000000e+00 4.81587600e-01] [1.77523264e-31 2.46427797e-01 5.96631680e-01] [0.00000000e+00 7.53572203e-01 5.96631680e-01] [2.53572203e-01 5.00000000e-01 9.66316796e-02] [7.46427797e-01 5.00000000e-01 9.66316796e-02] [5.00000000e-01 7.46427797e-01 9.03368320e-01] [5.00000000e-01 2.53572203e-01 9.03368320e-01] [2.46427797e-01 1.83314469e-30 4.03368320e-01] [7.53572203e-01 0.00000000e+00 4.03368320e-01] [4.49322266e-31 3.60011712e-01 6.73509712e-01] [3.16823643e-31 6.39988288e-01 6.73509712e-01] [1.39988288e-01 5.00000000e-01 1.73509712e-01] [8.60011712e-01 5.00000000e-01 1.73509712e-01] [5.00000000e-01 8.60011712e-01 8.26490288e-01] [5.00000000e-01 1.39988288e-01 8.26490288e-01] [3.60011712e-01 0.00000000e+00 3.26490288e-01] [6.39988288e-01 0.00000000e+00 3.26490288e-01] [1.85524206e-01 3.12247222e-01 4.72398579e-01] [8.14475794e-01 6.87752778e-01 4.72398579e-01] [1.87752778e-01 6.85524206e-01 9.72398579e-01] [8.12247222e-01 3.14475794e-01 9.72398579e-01] [3.14475794e-01 8.12247222e-01 2.76014207e-02] [6.85524206e-01 1.87752778e-01 2.76014207e-02] [3.12247222e-01 1.85524206e-01 5.27601421e-01] [6.87752778e-01 8.14475794e-01 5.27601421e-01] [3.14475794e-01 1.87752778e-01 2.76014207e-02] [6.85524206e-01 8.12247222e-01 2.76014207e-02] [3.12247222e-01 8.14475794e-01 5.27601421e-01] [6.87752778e-01 1.85524206e-01 5.27601421e-01] [1.85524206e-01 6.87752778e-01 4.72398579e-01] [8.14475794e-01 3.12247222e-01 4.72398579e-01] [1.87752778e-01 3.14475794e-01 9.72398579e-01] [8.12247222e-01 6.85524206e-01 9.72398579e-01] [2.00456433e-01 1.46761009e-01 6.04340953e-01] [7.99543567e-01 8.53238991e-01 6.04340953e-01] [3.53238991e-01 7.00456433e-01 1.04340953e-01] [6.46761009e-01 2.99543567e-01 1.04340953e-01] [2.99543567e-01 6.46761009e-01 8.95659047e-01] [7.00456433e-01 3.53238991e-01 8.95659047e-01] [1.46761009e-01 2.00456433e-01 3.95659047e-01] [8.53238991e-01 7.99543567e-01 3.95659047e-01] [2.99543567e-01 3.53238991e-01 8.95659047e-01] [7.00456433e-01 6.46761009e-01 8.95659047e-01] [1.46761009e-01 7.99543567e-01 3.95659047e-01] [8.53238991e-01 2.00456433e-01 3.95659047e-01] [2.00456433e-01 8.53238991e-01 6.04340953e-01] [7.99543567e-01 1.46761009e-01 6.04340953e-01] [3.53238991e-01 2.99543567e-01 1.04340953e-01] [6.46761009e-01 7.00456433e-01 1.04340953e-01] [3.18349157e-01 2.47928922e-01 6.68646237e-01] [6.81650843e-01 7.52071078e-01 6.68646237e-01] [2.52071078e-01 8.18349157e-01 1.68646237e-01] [7.47928922e-01 1.81650843e-01 1.68646237e-01] [1.81650843e-01 7.47928922e-01 8.31353763e-01] [8.18349157e-01 2.52071078e-01 8.31353763e-01] [2.47928922e-01 3.18349157e-01 3.31353763e-01] [7.52071078e-01 6.81650843e-01 3.31353763e-01] [1.81650843e-01 2.52071078e-01 8.31353763e-01] [8.18349157e-01 7.47928922e-01 8.31353763e-01] [2.47928922e-01 6.81650843e-01 3.31353763e-01] [7.52071078e-01 3.18349157e-01 3.31353763e-01] [3.18349157e-01 7.52071078e-01 6.68646237e-01] [6.81650843e-01 2.47928922e-01 6.68646237e-01] [2.52071078e-01 1.81650843e-01 1.68646237e-01] [7.47928922e-01 8.18349157e-01 1.68646237e-01] [1.88242579e-01 3.86079003e-01 7.16502703e-01] [8.11757421e-01 6.13920997e-01 7.16502703e-01] [1.13920997e-01 6.88242579e-01 2.16502703e-01] [8.86079003e-01 3.11757421e-01 2.16502703e-01] [3.11757421e-01 8.86079003e-01 7.83497297e-01] [6.88242579e-01 1.13920997e-01 7.83497297e-01] [3.86079003e-01 1.88242579e-01 2.83497297e-01] [6.13920997e-01 8.11757421e-01 2.83497297e-01] [3.11757421e-01 1.13920997e-01 7.83497297e-01] [6.88242579e-01 8.86079003e-01 7.83497297e-01] [3.86079003e-01 8.11757421e-01 2.83497297e-01] [6.13920997e-01 1.88242579e-01 2.83497297e-01] [1.88242579e-01 6.13920997e-01 7.16502703e-01] [8.11757421e-01 3.86079003e-01 7.16502703e-01] [1.13920997e-01 3.11757421e-01 2.16502703e-01] [8.86079003e-01 6.88242579e-01 2.16502703e-01]] cellpar = Cell([[10.375036684954397, 3.991607636001449e-35, -2.8844134055777604e-36], [-1.0757785748803598e-35, 10.375036684954384, 1.687468816660819e-17], [2.8878336956575334e-34, 4.0784661442201565e-17, 25.386580941804077]]) forces = [[-8.18446083e-30 1.60867125e-47 1.00132406e-29] [-8.18446083e-30 -3.14882321e-65 2.27540097e-66] [-2.04611444e-30 7.19375970e-02 7.44520716e-02] [-6.13834470e-30 -7.19375970e-02 7.44520716e-02] [-7.19375970e-02 1.19610535e-19 7.44520716e-02] [ 7.19375970e-02 1.19610535e-19 7.44520716e-02] [ 7.16140231e-30 7.19375970e-02 -7.44520716e-02] [ 2.04611444e-30 -7.19375970e-02 -7.44520716e-02] [ 7.19375970e-02 -1.19610535e-19 -7.44520716e-02] [-7.19375970e-02 -1.19610535e-19 -7.44520716e-02] [-9.36262856e-37 -2.05609503e-01 -1.01047362e-01] [-1.36265228e-36 2.05609503e-01 -1.01047362e-01] [ 2.05609503e-01 -1.62337041e-19 -1.01047362e-01] [-2.05609503e-01 -1.62337041e-19 -1.01047362e-01] [ 1.36265228e-36 -2.05609503e-01 1.01047362e-01] [ 9.36262856e-37 2.05609503e-01 1.01047362e-01] [-2.05609503e-01 1.62337041e-19 1.01047362e-01] [ 2.05609503e-01 1.62337041e-19 1.01047362e-01] [ 2.86456124e-29 -1.34837643e-01 -5.46362543e-02] [-8.18446159e-30 1.34837643e-01 -5.46362543e-02] [ 1.34837643e-01 -8.77755511e-20 -5.46362543e-02] [-1.34837643e-01 -8.77755511e-20 -5.46362543e-02] [ 7.61323076e-37 -1.34837643e-01 5.46362543e-02] [-1.63689212e-29 1.34837643e-01 5.46362543e-02] [-1.34837643e-01 8.77755512e-20 5.46362543e-02] [ 1.34837643e-01 8.77755511e-20 5.46362543e-02] [-5.73123476e-36 1.48184976e-01 -4.90318274e-01] [-5.42393132e-36 -1.48184976e-01 -4.90318274e-01] [-1.48184976e-01 -7.87717923e-19 -4.90318274e-01] [ 1.48184976e-01 -7.87717923e-19 -4.90318274e-01] [ 5.42393132e-36 1.48184976e-01 4.90318274e-01] [ 5.73123476e-36 -1.48184976e-01 4.90318274e-01] [ 1.48184976e-01 7.87717923e-19 4.90318274e-01] [-1.48184976e-01 7.87717923e-19 4.90318274e-01] [-8.18447953e-30 -1.94411931e+00 -1.82080941e+00] [-2.27283373e-35 1.94411931e+00 -1.82080941e+00] [ 1.94411931e+00 -2.92521059e-18 -1.82080941e+00] [-1.94411931e+00 -2.92521059e-18 -1.82080941e+00] [ 2.27283373e-35 -1.94411931e+00 1.82080941e+00] [ 1.86966564e-35 1.94411931e+00 1.82080941e+00] [-1.94411931e+00 2.92521059e-18 1.82080941e+00] [ 1.94411931e+00 2.92521059e-18 1.82080941e+00] [ 1.76925899e-02 -2.98169687e-02 -1.67110950e-04] [-1.76925899e-02 2.98169687e-02 -1.67110950e-04] [ 2.98169687e-02 1.76925899e-02 -1.67110950e-04] [-2.98169687e-02 -1.76925899e-02 -1.67110950e-04] [-1.76925899e-02 -2.98169687e-02 1.67110950e-04] [ 1.76925899e-02 2.98169687e-02 1.67110950e-04] [-2.98169687e-02 1.76925899e-02 1.67110950e-04] [ 2.98169687e-02 -1.76925899e-02 1.67110950e-04] [-1.76925899e-02 2.98169687e-02 1.67110950e-04] [ 1.76925899e-02 -2.98169687e-02 1.67110950e-04] [-2.98169687e-02 -1.76925899e-02 1.67110950e-04] [ 2.98169687e-02 1.76925899e-02 1.67110950e-04] [ 1.76925899e-02 2.98169687e-02 -1.67110950e-04] [-1.76925899e-02 -2.98169687e-02 -1.67110950e-04] [ 2.98169687e-02 -1.76925899e-02 -1.67110950e-04] [-2.98169687e-02 1.76925899e-02 -1.67110950e-04] [ 5.67539165e-02 -8.05797175e-02 1.14641180e-02] [-5.67539165e-02 8.05797175e-02 1.14641180e-02] [ 8.05797175e-02 5.67539165e-02 1.14641180e-02] [-8.05797175e-02 -5.67539165e-02 1.14641180e-02] [-5.67539165e-02 -8.05797175e-02 -1.14641180e-02] [ 5.67539165e-02 8.05797175e-02 -1.14641180e-02] [-8.05797175e-02 5.67539165e-02 -1.14641180e-02] [ 8.05797175e-02 -5.67539165e-02 -1.14641180e-02] [-5.67539165e-02 8.05797175e-02 -1.14641180e-02] [ 5.67539165e-02 -8.05797175e-02 -1.14641180e-02] [-8.05797175e-02 -5.67539165e-02 -1.14641180e-02] [ 8.05797175e-02 5.67539165e-02 -1.14641180e-02] [ 5.67539165e-02 8.05797175e-02 1.14641180e-02] [-5.67539165e-02 -8.05797175e-02 1.14641180e-02] [ 8.05797175e-02 -5.67539165e-02 1.14641180e-02] [-8.05797175e-02 5.67539165e-02 1.14641180e-02] [-1.16749691e-01 9.98436967e-02 -9.62226977e-02] [ 1.16749691e-01 -9.98436967e-02 -9.62226977e-02] [-9.98436967e-02 -1.16749691e-01 -9.62226977e-02] [ 9.98436967e-02 1.16749691e-01 -9.62226977e-02] [ 1.16749691e-01 9.98436967e-02 9.62226977e-02] [-1.16749691e-01 -9.98436967e-02 9.62226977e-02] [ 9.98436967e-02 -1.16749691e-01 9.62226977e-02] [-9.98436967e-02 1.16749691e-01 9.62226977e-02] [ 1.16749691e-01 -9.98436967e-02 9.62226977e-02] [-1.16749691e-01 9.98436967e-02 9.62226977e-02] [ 9.98436967e-02 1.16749691e-01 9.62226977e-02] [-9.98436967e-02 -1.16749691e-01 9.62226977e-02] [-1.16749691e-01 -9.98436967e-02 -9.62226977e-02] [ 1.16749691e-01 9.98436967e-02 -9.62226977e-02] [-9.98436967e-02 1.16749691e-01 -9.62226977e-02] [ 9.98436967e-02 -1.16749691e-01 -9.62226977e-02] [ 2.35567770e+00 -3.27847520e+00 1.41189626e+00] [-2.35567770e+00 3.27847520e+00 1.41189626e+00] [ 3.27847520e+00 2.35567770e+00 1.41189626e+00] [-3.27847520e+00 -2.35567770e+00 1.41189626e+00] [-2.35567770e+00 -3.27847520e+00 -1.41189626e+00] [ 2.35567770e+00 3.27847520e+00 -1.41189626e+00] [-3.27847520e+00 2.35567770e+00 -1.41189626e+00] [ 3.27847520e+00 -2.35567770e+00 -1.41189626e+00] [-2.35567770e+00 3.27847520e+00 -1.41189626e+00] [ 2.35567770e+00 -3.27847520e+00 -1.41189626e+00] [-3.27847520e+00 -2.35567770e+00 -1.41189626e+00] [ 3.27847520e+00 2.35567770e+00 -1.41189626e+00] [ 2.35567770e+00 3.27847520e+00 1.41189626e+00] [-2.35567770e+00 -3.27847520e+00 1.41189626e+00] [ 3.27847520e+00 -2.35567770e+00 1.41189626e+00] [-3.27847520e+00 2.35567770e+00 1.41189626e+00]] stress = [-3.17770964e-02 -3.17770964e-02 -1.12941927e-02 7.42761289e-19 -4.07744823e-37 4.95087044e-53] energy per atom = -3.9750509851697715 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0