element(s): ['Ge'] AFLOW prototype label: A_tP12_96_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0055', '1.1783199', '0.088509566', '0.1717905', '0.37026802', '0.25483325'] model name: ThreeBodyBondOrder_KDS_KhorDasSarma_1988_Ge__MO_216597146527_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge', 'Ge'] representative atom coordinates = [[0.08850957 0.08850957 0. ] [0.1717905 0.37026802 0.25483325]] spacegroup = 96 cell = [[6.0055, 0, 0], [0, 6.0055, 0], [0, 0, 7.0764]] ========================================= Step Time Energy fmax BFGS: 0 16:39:35 15.368393 7.776461 BFGS: 1 16:39:35 12.783656 7.547607 BFGS: 2 16:39:35 10.237214 7.324876 BFGS: 3 16:39:35 7.708613 7.096558 BFGS: 4 16:39:35 10.418888 7.278681 BFGS: 5 16:39:35 7.047290 7.111643 BFGS: 6 16:39:35 3.706925 6.900845 BFGS: 7 16:39:35 0.433006 6.591553 BFGS: 8 16:39:35 -2.751618 6.171796 BFGS: 9 16:39:35 -5.799183 5.760248 BFGS: 10 16:39:35 -8.633204 5.253956 BFGS: 11 16:39:35 -11.169863 4.722916 BFGS: 12 16:39:35 -13.354264 4.196161 BFGS: 13 16:39:35 -15.154930 3.615942 BFGS: 14 16:39:35 -16.521610 2.931437 BFGS: 15 16:39:35 -17.419404 2.240088 BFGS: 16 16:39:35 -17.920439 1.700392 BFGS: 17 16:39:35 -18.180585 1.356377 BFGS: 18 16:39:35 -18.336654 1.153792 BFGS: 19 16:39:35 -18.458086 1.029543 BFGS: 20 16:39:35 -18.568253 0.946117 BFGS: 21 16:39:35 -18.673400 0.884910 BFGS: 22 16:39:35 -18.774770 0.836514 BFGS: 23 16:39:35 -18.872240 0.795900 BFGS: 24 16:39:35 -18.965414 0.760288 BFGS: 25 16:39:35 -21.824487 1.729034 BFGS: 26 16:39:35 -22.095106 1.741505 BFGS: 27 16:39:35 -22.529282 1.634592 BFGS: 28 16:39:35 -22.803593 1.487454 BFGS: 29 16:39:35 -23.003056 1.357945 BFGS: 30 16:39:35 -23.158248 1.252483 BFGS: 31 16:39:35 -33.302969 3.956166 BFGS: 32 16:39:35 -33.699265 3.836662 BFGS: 33 16:39:35 -34.212235 3.658356 BFGS: 34 16:39:35 -34.679584 3.469520 BFGS: 35 16:39:35 -35.103341 3.272831 BFGS: 36 16:39:35 -35.485523 3.070742 BFGS: 37 16:39:35 -35.828314 2.865597 BFGS: 38 16:39:35 -36.134140 2.659657 BFGS: 39 16:39:35 -36.405694 2.455087 BFGS: 40 16:39:35 -36.645919 2.253919 BFGS: 41 16:39:35 -44.434804 3.965266 BFGS: 42 16:39:35 -45.047079 3.727826 BFGS: 43 16:39:35 -20.089543 10.599342 BFGS: 44 16:39:35 -20.754400 10.527555 BFGS: 45 16:39:35 -21.386683 10.418307 BFGS: 46 16:39:35 -21.986909 10.276628 BFGS: 47 16:39:35 -22.556621 10.107228 BFGS: 48 16:39:35 -23.097739 9.913729 BFGS: 49 16:39:35 -23.612042 9.698448 BFGS: 50 16:39:35 -24.100870 9.462606 BFGS: 51 16:39:35 -24.564900 9.206731 BFGS: 52 16:39:35 -26.710322 7.740301 BFGS: 53 16:39:35 -27.015575 7.441229 BFGS: 54 16:39:35 -27.269054 7.154818 BFGS: 55 16:39:35 -27.483308 6.880158 BFGS: 56 16:39:35 -27.673138 6.612466 BFGS: 57 16:39:35 -27.852093 6.345288 BFGS: 58 16:39:35 -26.600109 7.175135 BFGS: 59 16:39:35 -26.802187 6.852392 BFGS: 60 16:39:35 -27.027684 6.495237 BFGS: 61 16:39:35 -27.263971 6.117513 BFGS: 62 16:39:35 -27.503105 5.726050 BFGS: 63 16:39:35 -27.739104 5.325660 BFGS: 64 16:39:35 -27.967531 4.920089 BFGS: 65 16:39:35 -28.185207 4.512332 BFGS: 66 16:39:36 -28.389912 4.104825 BFGS: 67 16:39:36 -28.580129 3.699589 BFGS: 68 16:39:36 -28.754852 3.298338 BFGS: 69 16:39:36 -28.913460 2.902564 BFGS: 70 16:39:36 -29.055622 2.513596 BFGS: 71 16:39:36 -29.181252 2.132665 BFGS: 72 16:39:36 -29.290469 1.760956 BFGS: 73 16:39:36 -29.383593 1.399686 BFGS: 74 16:39:36 -29.461151 1.050200 BFGS: 75 16:39:36 -29.523925 0.767936 BFGS: 76 16:39:36 -29.573042 0.626556 BFGS: 77 16:39:36 -29.610182 0.533199 BFGS: 78 16:39:36 -29.637978 0.557807 BFGS: 79 16:39:36 -29.660656 0.674312 BFGS: 80 16:39:36 -20.676227 4.161439 BFGS: 81 16:39:36 -20.919188 3.671561 BFGS: 82 16:39:36 -21.203317 3.036480 BFGS: 83 16:39:36 -21.436584 2.438214 BFGS: 84 16:39:36 -21.625021 1.874039 BFGS: 85 16:39:36 -21.774622 1.342511 BFGS: 86 16:39:36 -21.891954 1.122170 BFGS: 87 16:39:36 -21.984973 1.207838 BFGS: 88 16:39:36 -22.063929 1.286007 BFGS: 89 16:39:36 -22.141473 1.356190 BFGS: 90 16:39:36 -10.941912 1.525258 BFGS: 91 16:39:36 -11.035280 1.384445 BFGS: 92 16:39:36 -11.106460 1.253887 BFGS: 93 16:39:36 -11.159649 1.233740 BFGS: 94 16:39:36 -11.203334 1.239654 BFGS: 95 16:39:36 -11.249830 1.255435 BFGS: 96 16:39:36 -11.290257 1.264715 BFGS: 97 16:39:36 -11.326346 1.268082 BFGS: 98 16:39:36 -11.360407 1.267958 BFGS: 99 16:39:36 -11.393105 1.265515 BFGS: 100 16:39:36 -11.424756 1.261352 BFGS: 101 16:39:36 -11.455553 1.255810 BFGS: 102 16:39:36 -11.485624 1.249114 BFGS: 103 16:39:36 -11.515043 1.241441 BFGS: 104 16:39:36 -11.543848 1.232946 BFGS: 105 16:39:36 -11.572043 1.223768 BFGS: 106 16:39:36 -11.599613 1.214046 BFGS: 107 16:39:36 -11.626531 1.203919 BFGS: 108 16:39:36 -11.652761 1.193521 BFGS: 109 16:39:36 -11.678266 1.182985 BFGS: 110 16:39:36 -22.042921 1.556303 BFGS: 111 16:39:36 -22.106792 1.564788 BFGS: 112 16:39:36 -22.207628 1.551402 BFGS: 113 16:39:36 -22.292312 1.507087 BFGS: 114 16:39:36 -22.338766 1.478642 BFGS: 115 16:39:36 -22.378444 1.456985 BFGS: 116 16:39:36 -22.415586 1.438691 BFGS: 117 16:39:36 -11.192811 1.452554 BFGS: 118 16:39:36 -11.281944 1.392851 BFGS: 119 16:39:36 -11.479307 1.260689 BFGS: 120 16:39:36 -11.624831 1.149167 BFGS: 121 16:39:36 -11.692320 1.091083 BFGS: 122 16:39:36 -11.749384 1.042202 BFGS: 123 16:39:36 -11.801602 0.997719 BFGS: 124 16:39:36 -11.850277 0.956377 BFGS: 125 16:39:36 -21.610960 1.698538 BFGS: 126 16:39:36 -21.726394 1.681288 BFGS: 127 16:39:36 -21.895838 1.662906 BFGS: 128 16:39:36 -22.067799 1.583443 BFGS: 129 16:39:36 -22.222889 1.445838 BFGS: 130 16:39:36 -22.305689 1.381941 BFGS: 131 16:39:36 -22.375459 1.339967 BFGS: 132 16:39:36 -22.440584 1.306823 BFGS: 133 16:39:36 -22.502938 1.278052 BFGS: 134 16:39:36 -22.563124 1.251389 BFGS: 135 16:39:36 -10.667230 1.760743 BFGS: 136 16:39:36 -10.764043 1.694922 BFGS: 137 16:39:36 -10.875490 1.622549 BFGS: 138 16:39:36 -11.011343 1.542823 BFGS: 139 16:39:36 -11.208120 1.445944 BFGS: 140 16:39:36 -11.414501 1.309282 BFGS: 141 16:39:36 -11.532047 1.213707 BFGS: 142 16:39:36 -11.630362 1.130944 BFGS: 143 16:39:36 -11.718302 1.054590 BFGS: 144 16:39:36 -11.798320 0.982379 BFGS: 145 16:39:36 -11.871461 0.913336 BFGS: 146 16:39:36 -21.461837 1.768999 BFGS: 147 16:39:36 -21.597935 1.722993 BFGS: 148 16:39:36 -21.927456 1.654211 BFGS: 149 16:39:36 -22.184301 1.564863 BFGS: 150 16:39:36 -22.379909 1.428079 BFGS: 151 16:39:36 -22.534172 1.258153 BFGS: 152 16:39:36 -22.619998 1.138260 BFGS: 153 16:39:36 -22.685904 1.036163 BFGS: 154 16:39:36 -10.082260 2.102931 BFGS: 155 16:39:36 -10.290020 1.956187 BFGS: 156 16:39:36 -10.528991 1.816850 BFGS: 157 16:39:36 -10.826268 1.669212 BFGS: 158 16:39:36 -11.103476 1.545277 BFGS: 159 16:39:36 -11.358273 1.385334 BFGS: 160 16:39:36 -11.500629 1.275935 BFGS: 161 16:39:36 -11.619001 1.179054 BFGS: 162 16:39:36 -11.723659 1.088861 BFGS: 163 16:39:36 -11.817823 1.003331 BFGS: 164 16:39:36 -21.540761 1.711433 BFGS: 165 16:39:36 -21.683164 1.678561 BFGS: 166 16:39:36 -21.998737 1.627146 BFGS: 167 16:39:36 -22.249334 1.536613 BFGS: 168 16:39:36 -22.460128 1.397990 BFGS: 169 16:39:36 -22.604096 1.273681 BFGS: 170 16:39:36 -10.583146 1.799942 BFGS: 171 16:39:36 -10.829461 1.666548 BFGS: 172 16:39:36 -11.218345 1.457439 BFGS: 173 16:39:36 -11.512709 1.285929 BFGS: 174 16:39:36 -11.733439 1.124299 BFGS: 175 16:39:36 -21.766808 1.646058 BFGS: 176 16:39:36 -11.793390 1.081643 BFGS: 177 16:39:36 -21.904006 1.633925 BFGS: 178 16:39:36 -21.940804 1.639533 BFGS: 179 16:39:36 -22.026945 1.628723 BFGS: 180 16:39:36 -22.145022 1.549801 BFGS: 181 16:39:36 -22.274563 1.420151 BFGS: 182 16:39:36 -22.432670 1.259545 BFGS: 183 16:39:36 -22.530147 1.170183 BFGS: 184 16:39:36 -22.619069 1.223004 BFGS: 185 16:39:36 -10.319659 1.909061 BFGS: 186 16:39:36 -10.429817 1.845339 BFGS: 187 16:39:36 -10.563377 1.777749 BFGS: 188 16:39:36 -10.737100 1.708439 BFGS: 189 16:39:36 -10.973173 1.638969 BFGS: 190 16:39:36 -11.219461 1.527291 BFGS: 191 16:39:36 -11.351717 1.446444 BFGS: 192 16:39:36 -11.466424 1.368038 BFGS: 193 16:39:36 -11.572818 1.288550 BFGS: 194 16:39:36 -21.885300 1.535928 BFGS: 195 16:39:36 -22.039771 1.552776 BFGS: 196 16:39:36 -22.289889 1.516818 BFGS: 197 16:39:36 -22.485619 1.411148 BFGS: 198 16:39:36 -10.975171 1.574466 BFGS: 199 16:39:36 -11.193642 1.479841 BFGS: 200 16:39:36 -11.478533 1.340219 BFGS: 201 16:39:36 -22.055414 1.550496 BFGS: 202 16:39:36 -22.260566 1.513409 BFGS: 203 16:39:36 -11.304127 1.421765 BFGS: 204 16:39:36 -11.458247 1.344305 BFGS: 205 16:39:36 -22.109341 1.555473 BFGS: 206 16:39:36 -22.283202 1.509706 BFGS: 207 16:39:36 -11.329878 1.406830 BFGS: 208 16:39:36 -11.460130 1.339689 BFGS: 209 16:39:36 -22.163317 1.548463 BFGS: 210 16:39:36 -11.559844 1.280704 BFGS: 211 16:39:36 -22.242005 1.526772 BFGS: 212 16:39:36 -22.273198 1.516595 BFGS: 213 16:39:36 -11.354757 1.390166 BFGS: 214 16:39:36 -11.476490 1.326403 BFGS: 215 16:39:36 -22.157180 1.555666 BFGS: 216 16:39:36 -22.285642 1.512719 BFGS: 217 16:39:36 -11.357631 1.389345 BFGS: 218 16:39:36 -11.472078 1.328228 BFGS: 219 16:39:36 -22.177711 1.551339 BFGS: 220 16:39:36 -11.564707 1.273110 BFGS: 221 16:39:36 -22.243523 1.529521 BFGS: 222 16:39:36 -22.271382 1.519462 BFGS: 223 16:39:36 -11.368941 1.383722 BFGS: 224 16:39:36 -11.483529 1.320749 BFGS: 225 16:39:36 -22.161114 1.559201 BFGS: 226 16:39:36 -22.281310 1.515876 BFGS: 227 16:39:36 -11.366979 1.385849 BFGS: 228 16:39:36 -11.478039 1.323992 BFGS: 229 16:39:36 -22.175665 1.555332 BFGS: 230 16:39:36 -11.570033 1.267850 BFGS: 231 16:39:36 -22.238755 1.532920 BFGS: 232 16:39:36 -22.266144 1.522616 BFGS: 233 16:39:36 -11.376703 1.381825 BFGS: 234 16:39:36 -11.489070 1.317447 BFGS: 235 16:39:36 -22.157176 1.563212 BFGS: 236 16:39:36 -22.275631 1.518985 BFGS: 237 16:39:36 -11.373430 1.384588 BFGS: 238 16:39:36 -11.483241 1.321125 BFGS: 239 16:39:36 -22.170274 1.559258 BFGS: 240 16:39:36 -11.575501 1.263315 BFGS: 241 16:39:36 -22.232765 1.536263 BFGS: 242 16:39:36 -22.260238 1.525697 BFGS: 243 16:39:36 -11.383245 1.380420 BFGS: 244 16:39:36 -11.494419 1.314555 BFGS: 245 16:39:36 -22.151645 1.566983 BFGS: 246 16:39:36 -22.269817 1.521932 BFGS: 247 16:39:36 -11.379359 1.383394 BFGS: 248 16:39:36 -11.488329 1.318487 BFGS: 249 16:39:36 -22.164413 1.562837 BFGS: 250 16:39:36 -22.278271 1.518595 BFGS: 251 16:39:36 -11.375081 1.386820 BFGS: 252 16:39:36 -11.482528 1.322467 BFGS: 253 16:39:36 -22.174803 1.559378 BFGS: 254 16:39:36 -11.574237 1.263551 BFGS: 255 16:39:36 -22.235204 1.536241 BFGS: 256 16:39:36 -22.262184 1.525562 BFGS: 257 16:39:36 -11.385097 1.382496 BFGS: 258 16:39:36 -11.494192 1.315694 BFGS: 259 16:39:36 -22.155134 1.567386 BFGS: 260 16:39:36 -22.270947 1.522012 BFGS: 261 16:39:36 -11.380914 1.385594 BFGS: 262 16:39:36 -11.488349 1.319610 BFGS: 263 16:39:36 -22.166378 1.563482 BFGS: 264 16:39:36 -22.278802 1.518831 BFGS: 265 16:39:36 -11.376509 1.388989 BFGS: 266 16:39:36 -11.482788 1.323502 BFGS: 267 16:39:36 -22.175778 1.560166 BFGS: 268 16:39:36 -11.574434 1.263313 BFGS: 269 16:39:36 -22.235435 1.536785 BFGS: 270 16:39:36 -22.262292 1.525968 BFGS: 271 16:39:36 -11.387230 1.383918 BFGS: 272 16:39:36 -11.495024 1.316209 BFGS: 273 16:39:36 -22.155956 1.568235 BFGS: 274 16:39:36 -22.270678 1.522518 BFGS: 275 16:39:36 -11.382892 1.387041 BFGS: 276 16:39:36 -11.489301 1.320106 BFGS: 277 16:39:36 -22.166479 1.564434 BFGS: 278 16:39:36 -22.278248 1.519405 BFGS: 279 16:39:36 -11.378406 1.390391 BFGS: 280 16:39:36 -11.483855 1.323946 BFGS: 281 16:39:36 -22.175404 1.561170 BFGS: 282 16:39:36 -11.575393 1.262719 BFGS: 283 16:39:36 -22.234720 1.537569 BFGS: 284 16:39:36 -22.261536 1.526640 BFGS: 285 16:39:36 -11.389643 1.384690 BFGS: 286 16:39:36 -11.496451 1.316237 BFGS: 287 16:39:36 -22.155642 1.569241 BFGS: 288 16:39:36 -22.269742 1.523233 BFGS: 289 16:39:36 -11.385149 1.387862 BFGS: 290 16:39:36 -11.490756 1.320155 BFGS: 291 16:39:36 -22.165756 1.565490 BFGS: 292 16:39:36 -22.277172 1.520148 BFGS: 293 16:39:36 -11.380560 1.391210 BFGS: 294 16:39:36 -11.485344 1.323987 BFGS: 295 16:39:36 -22.174417 1.562244 BFGS: 296 16:39:36 -11.576719 1.261938 BFGS: 297 16:39:36 -22.233571 1.538453 BFGS: 298 16:39:36 -22.260375 1.527432 BFGS: 299 16:39:36 -11.392153 1.385024 BFGS: 300 16:39:36 -11.498155 1.315972 BFGS: 301 16:39:36 -22.154789 1.570288 BFGS: 302 16:39:37 -22.268498 1.524038 BFGS: 303 16:39:37 -11.387491 1.388273 BFGS: 304 16:39:37 -11.492435 1.319939 BFGS: 305 16:39:37 -22.164652 1.566559 BFGS: 306 16:39:37 -22.275867 1.520956 BFGS: 307 16:39:37 -11.382782 1.391653 BFGS: 308 16:39:37 -11.487009 1.323793 BFGS: 309 16:39:37 -22.173157 1.563314 BFGS: 310 16:39:37 -11.578193 1.261085 BFGS: 311 16:39:37 -22.232245 1.539357 BFGS: 312 16:39:37 -22.259049 1.528262 BFGS: 313 16:39:37 -11.394618 1.385097 BFGS: 314 16:39:37 -11.499943 1.315555 BFGS: 315 16:39:37 -22.153691 1.571315 BFGS: 316 16:39:37 -22.267147 1.524862 BFGS: 317 16:39:37 -11.389785 1.388440 BFGS: 318 16:39:37 -11.494168 1.319588 BFGS: 319 16:39:37 -22.163396 1.567592 BFGS: 320 16:39:37 -22.274499 1.521770 BFGS: 321 16:39:37 -11.384947 1.391873 BFGS: 322 16:39:37 -11.488701 1.323485 BFGS: 323 16:39:37 -22.171811 1.564337 BFGS: 324 16:39:37 -11.579687 1.260239 BFGS: 325 16:39:37 -22.230887 1.540235 BFGS: 326 16:39:37 -22.257698 1.529079 BFGS: 327 16:39:37 -11.396949 1.385034 BFGS: 328 16:39:37 -11.501700 1.315084 BFGS: 329 16:39:37 -22.152512 1.572289 BFGS: 330 16:39:37 -22.265805 1.525662 BFGS: 331 16:39:37 -11.391949 1.388477 BFGS: 332 16:39:37 -11.495854 1.319192 BFGS: 333 16:39:37 -22.162119 1.568562 BFGS: 334 16:39:37 -22.273167 1.522551 BFGS: 335 16:39:37 -11.386983 1.391975 BFGS: 336 16:39:37 -11.490333 1.323140 BFGS: 337 16:39:37 -22.170485 1.565290 BFGS: 338 16:39:37 -11.581124 1.259447 BFGS: 339 16:39:37 -22.229583 1.541061 BFGS: 340 16:39:37 -22.256405 1.529851 BFGS: 341 16:39:37 -11.399097 1.384917 BFGS: 342 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16:40:11 -22.623265 1.349912 BFGS: 8481 16:40:11 -11.198873 1.591746 BFGS: 8482 16:40:11 -11.236747 1.566498 BFGS: 8483 16:40:11 -22.397828 1.465151 BFGS: 8484 16:40:11 -22.522882 1.403406 BFGS: 8485 16:40:11 -11.094190 1.660113 BFGS: 8486 16:40:11 -11.253285 1.555339 BFGS: 8487 16:40:11 -22.381153 1.473042 BFGS: 8488 16:40:11 -22.508327 1.410840 BFGS: 8489 16:40:11 -11.110204 1.649763 BFGS: 8490 16:40:11 -22.623319 1.349871 BFGS: 8491 16:40:11 -11.198756 1.591834 BFGS: 8492 16:40:11 -11.236662 1.566567 BFGS: 8493 16:40:11 -22.397690 1.465212 BFGS: 8494 16:40:11 -22.522854 1.403413 BFGS: 8495 16:40:11 -11.093978 1.660253 BFGS: 8496 16:40:11 -11.253214 1.555400 BFGS: 8497 16:40:11 -22.380999 1.473110 BFGS: 8498 16:40:11 -22.508287 1.410852 BFGS: 8499 16:40:11 -11.110005 1.649896 BFGS: 8500 16:40:11 -22.623371 1.349831 BFGS: 8501 16:40:11 -11.198639 1.591921 BFGS: 8502 16:40:11 -11.236578 1.566637 BFGS: 8503 16:40:11 -22.397550 1.465274 BFGS: 8504 16:40:11 -22.522826 1.403420 BFGS: 8505 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16:40:11 -22.623480 1.349736 BFGS: 8531 16:40:11 -11.198375 1.592127 BFGS: 8532 16:40:11 -11.236393 1.566798 BFGS: 8533 16:40:11 -22.397058 1.465492 BFGS: 8534 16:40:11 -22.522679 1.403470 BFGS: 8535 16:40:11 -11.093196 1.660770 BFGS: 8536 16:40:11 -11.252993 1.555603 BFGS: 8537 16:40:11 -22.380311 1.473414 BFGS: 8538 16:40:11 -22.508070 1.410932 BFGS: 8539 16:40:11 -11.109663 1.650134 BFGS: 8540 16:40:11 -22.623393 1.349772 BFGS: 8541 16:40:11 -11.198481 1.592066 BFGS: 8542 16:40:11 -11.236494 1.566742 BFGS: 8543 16:40:11 -22.396740 1.465637 BFGS: 8544 16:40:11 -22.522492 1.403558 BFGS: 8545 16:40:11 -11.093169 1.660790 BFGS: 8546 16:40:11 -11.253087 1.555552 BFGS: 8547 16:40:11 -22.379996 1.473557 BFGS: 8548 16:40:11 -22.507887 1.411017 BFGS: 8549 16:40:11 -11.109892 1.649990 BFGS: 8550 16:40:11 -22.623226 1.349852 BFGS: 8551 16:40:11 -11.198682 1.591942 BFGS: 8552 16:40:11 -11.236687 1.566624 BFGS: 8553 16:40:11 -22.396335 1.465823 BFGS: 8554 16:40:11 -22.522226 1.403685 BFGS: 8555 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16:40:11 -22.531821 1.398734 BFGS: 8581 16:40:11 -11.081897 1.668088 BFGS: 8582 16:40:11 -11.243184 1.562350 BFGS: 8583 16:40:11 -22.389146 1.469219 BFGS: 8584 16:40:11 -22.516241 1.406737 BFGS: 8585 16:40:11 -11.100163 1.656335 BFGS: 8586 16:40:11 -22.630714 1.345688 BFGS: 8587 16:40:11 -11.189835 1.597905 BFGS: 8588 16:40:11 -11.228063 1.572528 BFGS: 8589 16:40:11 -22.404085 1.462117 BFGS: 8590 16:40:11 -22.529361 1.399998 BFGS: 8591 16:40:11 -11.084610 1.666357 BFGS: 8592 16:40:11 -11.245688 1.560685 BFGS: 8593 16:40:11 -22.386485 1.470475 BFGS: 8594 16:40:11 -22.513981 1.407887 BFGS: 8595 16:40:11 -11.102871 1.654597 BFGS: 8596 16:40:11 -22.628675 1.346810 BFGS: 8597 16:40:11 -11.192272 1.596307 BFGS: 8598 16:40:11 -11.230429 1.570959 BFGS: 8599 16:40:11 -22.401537 1.463329 BFGS: 8600 16:40:11 -22.527220 1.401096 BFGS: 8601 16:40:11 -11.087210 1.664691 BFGS: 8602 16:40:11 -11.247961 1.559168 BFGS: 8603 16:40:11 -22.384366 1.471473 BFGS: 8604 16:40:11 -22.512067 1.408859 BFGS: 8605 16:40:11 -11.105166 1.653119 BFGS: 8606 16:40:11 -22.626946 1.347757 BFGS: 8607 16:40:11 -11.194336 1.594949 BFGS: 8608 16:40:11 -11.232431 1.569627 BFGS: 8609 16:40:11 -22.399357 1.464364 BFGS: 8610 16:40:11 -22.525395 1.402029 BFGS: 8611 16:40:11 -11.089424 1.663267 BFGS: 8612 16:40:11 -11.249895 1.557873 BFGS: 8613 16:40:11 -22.382562 1.472322 BFGS: 8614 16:40:11 -22.510435 1.409684 BFGS: 8615 16:40:11 -11.107120 1.651857 BFGS: 8616 16:40:11 -22.625472 1.348561 BFGS: 8617 16:40:11 -11.196093 1.593789 BFGS: 8618 16:40:11 -11.234136 1.568490 BFGS: 8619 16:40:11 -22.397478 1.465255 BFGS: 8620 16:40:11 -22.523830 1.402827 BFGS: 8621 16:40:11 -11.091321 1.662044 BFGS: 8622 16:40:11 -22.637490 1.341886 BFGS: 8623 16:40:11 -11.181784 1.603274 BFGS: 8624 16:40:11 -11.220207 1.577849 BFGS: 8625 16:40:11 -22.411159 1.458725 BFGS: 8626 16:40:11 -22.535843 1.396631 BFGS: 8627 16:40:11 -11.076994 1.671261 BFGS: 8628 16:40:11 -11.238873 1.565353 BFGS: 8629 16:40:11 -22.393021 1.467371 BFGS: 8630 16:40:11 -22.519835 1.404877 BFGS: 8631 16:40:11 -11.096109 1.658985 BFGS: 8632 16:40:11 -22.633896 1.343887 BFGS: 8633 16:40:11 -11.186099 1.600455 BFGS: 8634 16:40:11 -11.224400 1.575078 BFGS: 8635 16:40:11 -22.406797 1.460810 BFGS: 8636 16:40:11 -22.532128 1.398550 BFGS: 8637 16:40:11 -11.081507 1.668381 BFGS: 8638 16:40:11 -11.242829 1.562718 BFGS: 8639 16:40:11 -22.389335 1.469116 BFGS: 8640 16:40:11 -22.516510 1.406577 BFGS: 8641 16:40:11 -11.100095 1.656427 BFGS: 8642 16:40:11 -22.630898 1.345546 BFGS: 8643 16:40:11 -11.189689 1.598098 BFGS: 8644 16:40:11 -11.227886 1.572762 BFGS: 8645 16:40:11 -22.403378 1.462441 BFGS: 8646 16:40:11 -22.529133 1.400092 BFGS: 8647 16:40:11 -11.085142 1.666052 BFGS: 8648 16:40:11 -11.246011 1.560588 BFGS: 8649 16:40:11 -22.386367 1.470519 BFGS: 8650 16:40:11 -22.513829 1.407943 BFGS: 8651 16:40:11 -11.103305 1.654360 BFGS: 8652 16:40:11 -22.628479 1.346879 BFGS: 8653 16:40:11 -11.192578 1.596193 BFGS: 8654 16:40:11 -11.230691 1.570891 BFGS: 8655 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16:40:11 -11.183027 1.602613 BFGS: 8706 16:40:11 -11.221354 1.577271 BFGS: 8707 16:40:11 -22.409718 1.459410 BFGS: 8708 16:40:11 -22.534767 1.397171 BFGS: 8709 16:40:11 -11.078760 1.670194 BFGS: 8710 16:40:11 -11.240169 1.564675 BFGS: 8711 16:40:11 -22.392148 1.467783 BFGS: 8712 16:40:11 -22.518960 1.405312 BFGS: 8713 16:40:11 -11.097611 1.658091 BFGS: 8714 16:40:11 -22.632998 1.344347 BFGS: 8715 16:40:11 -11.187304 1.599801 BFGS: 8716 16:40:11 -11.225508 1.574506 BFGS: 8717 16:40:11 -22.405904 1.461235 BFGS: 8718 16:40:11 -22.531323 1.398949 BFGS: 8719 16:40:11 -11.082944 1.667513 BFGS: 8720 16:40:12 -11.243835 1.562217 BFGS: 8721 16:40:12 -22.388733 1.469402 BFGS: 8722 16:40:12 -22.515876 1.406889 BFGS: 8723 16:40:12 -11.101306 1.655709 BFGS: 8724 16:40:12 -22.630215 1.345885 BFGS: 8725 16:40:12 -11.190632 1.597603 BFGS: 8726 16:40:12 -11.228741 1.572345 BFGS: 8727 16:40:12 -22.402930 1.462655 BFGS: 8728 16:40:12 -22.528635 1.400332 BFGS: 8729 16:40:12 -11.086201 1.665416 BFGS: 8730 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16:40:16 -11.144519 1.629556 BFGS: 9806 16:40:16 -11.183288 1.604588 BFGS: 9807 16:40:16 -22.447025 1.441404 BFGS: 9808 16:40:16 -22.567910 1.379724 BFGS: 9809 16:40:16 -11.042245 1.694175 BFGS: 9810 16:40:16 -22.676169 1.319537 BFGS: 9811 16:40:16 -11.135829 1.635141 BFGS: 9812 16:40:16 -11.174826 1.610098 BFGS: 9813 16:40:16 -22.454644 1.437662 BFGS: 9814 16:40:16 -22.574753 1.376077 BFGS: 9815 16:40:16 -11.033795 1.699464 BFGS: 9816 16:40:16 -22.682298 1.315980 BFGS: 9817 16:40:16 -11.128198 1.640048 BFGS: 9818 16:40:16 -11.167392 1.614943 BFGS: 9819 16:40:16 -22.461300 1.434378 BFGS: 9820 16:40:16 -22.580731 1.372878 BFGS: 9821 16:40:16 -11.026377 1.704108 BFGS: 9822 16:40:16 -11.191495 1.599312 BFGS: 9823 16:40:16 -22.439603 1.445032 BFGS: 9824 16:40:16 -22.561255 1.383259 BFGS: 9825 16:40:16 -11.050461 1.689069 BFGS: 9826 16:40:16 -22.670207 1.322986 BFGS: 9827 16:40:16 -11.143225 1.630440 BFGS: 9828 16:40:16 -11.182021 1.605473 BFGS: 9829 16:40:16 -22.448183 1.440837 BFGS: 9830 16:40:16 -22.568958 1.379168 BFGS: 9831 16:40:16 -11.040991 1.694991 BFGS: 9832 16:40:16 -22.677108 1.318993 BFGS: 9833 16:40:16 -11.134676 1.635930 BFGS: 9834 16:40:16 -11.173696 1.610890 BFGS: 9835 16:40:16 -22.455675 1.437155 BFGS: 9836 16:40:16 -22.575685 1.375580 BFGS: 9837 16:40:16 -11.032678 1.700190 BFGS: 9838 16:40:16 -22.683132 1.315493 BFGS: 9839 16:40:16 -11.127169 1.640755 BFGS: 9840 16:40:16 -11.166382 1.615653 BFGS: 9841 16:40:16 -22.462218 1.433924 BFGS: 9842 16:40:16 -22.581563 1.372433 BFGS: 9843 16:40:16 -11.025381 1.704756 BFGS: 9844 16:40:16 -11.190583 1.599967 BFGS: 9845 16:40:16 -22.440449 1.444620 BFGS: 9846 16:40:16 -22.562023 1.382855 BFGS: 9847 16:40:16 -11.049561 1.689664 BFGS: 9848 16:40:16 -22.670894 1.322590 BFGS: 9849 16:40:16 -11.142392 1.631026 BFGS: 9850 16:40:16 -11.181201 1.606064 BFGS: 9851 16:40:16 -22.448940 1.440467 BFGS: 9852 16:40:16 -22.569646 1.378805 BFGS: 9853 16:40:16 -11.040185 1.695525 BFGS: 9854 16:40:16 -22.677722 1.318637 BFGS: 9855 16:40:16 -11.133927 1.636459 BFGS: 9856 16:40:16 -11.172958 1.611424 BFGS: 9857 16:40:16 -22.456355 1.436821 BFGS: 9858 16:40:16 -22.576303 1.375252 BFGS: 9859 16:40:16 -11.031955 1.700669 BFGS: 9860 16:40:16 -22.683683 1.315172 BFGS: 9861 16:40:16 -11.126495 1.641232 BFGS: 9862 16:40:16 -11.165717 1.616136 BFGS: 9863 16:40:16 -22.462832 1.433623 BFGS: 9864 16:40:16 -22.582119 1.372137 BFGS: 9865 16:40:16 -11.024732 1.705186 BFGS: 9866 16:40:16 -11.189975 1.600421 BFGS: 9867 16:40:16 -22.441019 1.444343 BFGS: 9868 16:40:16 -22.562542 1.382583 BFGS: 9869 16:40:16 -11.048968 1.690066 BFGS: 9870 16:40:16 -22.671357 1.322324 BFGS: 9871 16:40:16 -11.141833 1.631432 BFGS: 9872 16:40:16 -11.180649 1.606477 BFGS: 9873 16:40:16 -22.449458 1.440215 BFGS: 9874 16:40:16 -22.570116 1.378557 BFGS: 9875 16:40:16 -11.039648 1.695888 BFGS: 9876 16:40:16 -22.678140 1.318394 BFGS: 9877 16:40:16 -11.133420 1.636828 BFGS: 9878 16:40:16 -11.172456 1.611801 BFGS: 9879 16:40:16 -22.456826 1.436592 BFGS: 9880 16:40:16 -22.576730 1.375027 BFGS: 9881 16:40:16 -11.031469 1.700998 BFGS: 9882 16:40:16 -22.684062 1.314950 BFGS: 9883 16:40:16 -11.126035 1.641569 BFGS: 9884 16:40:16 -11.165261 1.616481 BFGS: 9885 16:40:16 -22.463260 1.433414 BFGS: 9886 16:40:16 -22.582508 1.371931 BFGS: 9887 16:40:16 -11.024290 1.705484 BFGS: 9888 16:40:16 -11.189551 1.600750 BFGS: 9889 16:40:16 -22.441423 1.444149 BFGS: 9890 16:40:16 -22.562910 1.382391 BFGS: 9891 16:40:16 -11.048558 1.690350 BFGS: 9892 16:40:16 -22.671684 1.322135 BFGS: 9893 16:40:16 -11.141442 1.631727 BFGS: 9894 16:40:16 -11.180260 1.606781 BFGS: 9895 16:40:16 -22.449828 1.440036 BFGS: 9896 16:40:16 -22.570454 1.378380 BFGS: 9897 16:40:16 -11.039273 1.696146 BFGS: 9898 16:40:16 -22.678440 1.318220 BFGS: 9899 16:40:16 -11.133061 1.637100 BFGS: 9900 16:40:16 -11.172098 1.612081 BFGS: 9901 16:40:16 -22.457166 1.436427 BFGS: 9902 16:40:16 -22.577040 1.374863 BFGS: 9903 16:40:16 -11.031125 1.701234 BFGS: 9904 16:40:16 -22.684337 1.314789 BFGS: 9905 16:40:16 -11.125704 1.641820 BFGS: 9906 16:40:16 -11.164931 1.616741 BFGS: 9907 16:40:16 -22.463574 1.433261 BFGS: 9908 16:40:16 -22.582794 1.371779 BFGS: 9909 16:40:16 -11.023975 1.705701 BFGS: 9910 16:40:16 -11.189240 1.601003 BFGS: 9911 16:40:16 -22.441723 1.444005 BFGS: 9912 16:40:16 -22.563184 1.382248 BFGS: 9913 16:40:16 -11.048261 1.690561 BFGS: 9914 16:40:16 -22.671927 1.321993 BFGS: 9915 16:40:16 -11.141153 1.631954 BFGS: 9916 16:40:16 -11.179971 1.607016 BFGS: 9917 16:40:16 -22.450106 1.439903 BFGS: 9918 16:40:16 -22.570708 1.378247 BFGS: 9919 16:40:16 -11.038997 1.696341 BFGS: 9920 16:40:16 -22.678665 1.318087 BFGS: 9921 16:40:16 -11.132792 1.637311 BFGS: 9922 16:40:16 -11.171829 1.612301 BFGS: 9923 16:40:16 -22.457424 1.436302 BFGS: 9924 16:40:16 -22.577277 1.374739 BFGS: 9925 16:40:16 -11.030869 1.701415 BFGS: 9926 16:40:16 -22.684546 1.314665 BFGS: 9927 16:40:16 -11.125453 1.642017 BFGS: 9928 16:40:16 -11.164679 1.616946 BFGS: 9929 16:40:16 -22.463814 1.433145 BFGS: 9930 16:40:16 -22.583015 1.371662 BFGS: 9931 16:40:16 -11.023736 1.705869 BFGS: 9932 16:40:16 -11.188999 1.601206 BFGS: 9933 16:40:16 -22.441954 1.443895 BFGS: 9934 16:40:16 -22.563399 1.382137 BFGS: 9935 16:40:16 -11.048031 1.690727 BFGS: 9936 16:40:16 -22.672118 1.321882 BFGS: 9937 16:40:16 -11.140927 1.632137 BFGS: 9938 16:40:16 -11.179744 1.607208 BFGS: 9939 16:40:16 -22.450323 1.439798 BFGS: 9940 16:40:16 -22.570909 1.378142 BFGS: 9941 16:40:17 -11.038781 1.696497 BFGS: 9942 16:40:17 -22.678843 1.317981 BFGS: 9943 16:40:17 -11.132579 1.637484 BFGS: 9944 16:40:17 -11.171615 1.612482 BFGS: 9945 16:40:17 -22.457628 1.436204 BFGS: 9946 16:40:17 -22.577466 1.374639 BFGS: 9947 16:40:17 -11.030665 1.701560 BFGS: 9948 16:40:17 -22.684714 1.314563 BFGS: 9949 16:40:17 -11.125252 1.642180 BFGS: 9950 16:40:17 -11.164477 1.617118 BFGS: 9951 16:40:17 -22.464005 1.433053 BFGS: 9952 16:40:17 -22.583193 1.371568 BFGS: 9953 16:40:17 -11.023543 1.706006 BFGS: 9954 16:40:17 -11.188803 1.601378 BFGS: 9955 16:40:17 -22.442140 1.443806 BFGS: 9956 16:40:17 -22.563573 1.382046 BFGS: 9957 16:40:17 -11.047844 1.690865 BFGS: 9958 16:40:17 -22.672274 1.321788 BFGS: 9959 16:40:17 -11.140741 1.632292 BFGS: 9960 16:40:17 -11.179557 1.607371 BFGS: 9961 16:40:17 -22.450498 1.439714 BFGS: 9962 16:40:17 -22.571074 1.378055 BFGS: 9963 16:40:17 -11.038602 1.696628 BFGS: 9964 16:40:17 -22.678991 1.317892 BFGS: 9965 16:40:17 -11.132402 1.637631 BFGS: 9966 16:40:17 -11.171437 1.612638 BFGS: 9967 16:40:17 -22.457793 1.436125 BFGS: 9968 16:40:17 -22.577623 1.374555 BFGS: 9969 16:40:17 -11.030493 1.701684 BFGS: 9970 16:40:17 -22.684854 1.314477 BFGS: 9971 16:40:17 -11.125083 1.642321 BFGS: 9972 16:40:17 -11.164307 1.617266 BFGS: 9973 16:40:17 -22.464161 1.432977 BFGS: 9974 16:40:17 -22.583341 1.371488 BFGS: 9975 16:40:17 -11.023379 1.706124 BFGS: 9976 16:40:17 -11.188637 1.601529 BFGS: 9977 16:40:17 -22.442292 1.443733 BFGS: 9978 16:40:17 -22.563720 1.381969 BFGS: 9979 16:40:17 -11.047682 1.690986 BFGS: 9980 16:40:17 -22.672407 1.321708 BFGS: 9981 16:40:17 -11.140581 1.632429 BFGS: 9982 16:40:17 -11.179397 1.607516 BFGS: 9983 16:40:17 -22.450644 1.439644 BFGS: 9984 16:40:17 -22.571215 1.377980 BFGS: 9985 16:40:17 -11.038446 1.696743 BFGS: 9986 16:40:17 -22.679119 1.317813 BFGS: 9987 16:40:17 -11.132248 1.637763 BFGS: 9988 16:40:17 -11.171282 1.612777 BFGS: 9989 16:40:17 -22.457931 1.436057 BFGS: 9990 16:40:17 -22.577756 1.374483 BFGS: 9991 16:40:17 -11.030342 1.701795 BFGS: 9992 16:40:17 -22.684976 1.314401 BFGS: 9993 16:40:17 -11.124934 1.642447 BFGS: 9994 16:40:17 -11.164158 1.617400 BFGS: 9995 16:40:17 -22.464292 1.432913 BFGS: 9996 16:40:17 -22.583469 1.371418 BFGS: 9997 16:40:17 -11.023231 1.706230 BFGS: 9998 16:40:17 -11.188490 1.601665 BFGS: 9999 16:40:17 -22.442420 1.443671 BFGS: 10000 16:40:17 -22.563846 1.381901 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.014324710612257 eV/Angstrom Maximum stress component: 0.03670027422123491 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge'] basis = [[0.07152621 0.07152621 0. ] [0.92847379 0.92847379 0.5 ] [0.42847379 0.57152621 0.75 ] [0.57152621 0.42847379 0.25 ] [0.14956365 0.29959106 0.25999238] [0.85043635 0.70040894 0.75999238] [0.20040894 0.64956365 0.00999238] [0.79959106 0.35043635 0.50999238] [0.35043635 0.79959106 0.49000762] [0.64956365 0.20040894 0.99000762] [0.29959106 0.14956365 0.74000762] [0.70040894 0.85043635 0.24000762]] cellpar = Cell([[7.990763567690434, 5.843931029717592e-34, 1.3383168400641324e-34], [-8.294269398859884e-35, 7.99076356769043, 3.655954656428204e-16], [-1.4276886042634512e-33, 2.711357218625454e-16, 5.741708487569764]]) forces = [[ 4.48149014e-01 4.48149014e-01 2.05038287e-17] [-4.48149014e-01 -4.48149014e-01 -2.05038287e-17] [-4.48149014e-01 4.48149014e-01 2.05038287e-17] [ 4.48149014e-01 -4.48149014e-01 -2.05038287e-17] [-3.01646766e-02 -4.45607065e-01 -1.01432471e+00] [ 3.01646766e-02 4.45607065e-01 -1.01432471e+00] [ 4.45607065e-01 -3.01646766e-02 -1.01432471e+00] [-4.45607065e-01 3.01646766e-02 -1.01432471e+00] [ 3.01646766e-02 -4.45607065e-01 1.01432471e+00] [-3.01646766e-02 4.45607065e-01 1.01432471e+00] [-4.45607065e-01 -3.01646766e-02 1.01432471e+00] [ 4.45607065e-01 3.01646766e-02 1.01432471e+00]] stress = [ 9.33470322e-03 9.33470322e-03 3.67002742e-02 6.59634087e-18 -8.59927353e-33 -1.64072091e-48] energy per atom = -1.8803205272646075 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0