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 17:26:31 15.368393 7.7765 BFGS: 1 17:26:31 12.783656 7.5476 BFGS: 2 17:26:31 10.237214 7.3249 BFGS: 3 17:26:31 7.708613 7.0966 BFGS: 4 17:26:31 10.418888 7.2787 BFGS: 5 17:26:31 7.047290 7.1116 BFGS: 6 17:26:31 3.706925 6.9008 BFGS: 7 17:26:31 0.433006 6.5916 BFGS: 8 17:26:31 -2.751618 6.1718 BFGS: 9 17:26:31 -5.799183 5.7602 BFGS: 10 17:26:31 -8.633204 5.2540 BFGS: 11 17:26:31 -11.169863 4.7229 BFGS: 12 17:26:31 -13.354264 4.1962 BFGS: 13 17:26:31 -15.154930 3.6159 BFGS: 14 17:26:31 -16.521610 2.9314 BFGS: 15 17:26:31 -17.419404 2.2401 BFGS: 16 17:26:31 -17.920439 1.7004 BFGS: 17 17:26:31 -18.180585 1.3564 BFGS: 18 17:26:31 -18.336654 1.1538 BFGS: 19 17:26:31 -18.458086 1.0295 BFGS: 20 17:26:31 -18.568253 0.9461 BFGS: 21 17:26:31 -18.673400 0.8849 BFGS: 22 17:26:31 -18.774770 0.8365 BFGS: 23 17:26:31 -18.872240 0.7959 BFGS: 24 17:26:31 -18.965414 0.7603 BFGS: 25 17:26:31 -21.824487 1.7290 BFGS: 26 17:26:31 -22.095106 1.7415 BFGS: 27 17:26:31 -22.529282 1.6346 BFGS: 28 17:26:31 -22.803593 1.4875 BFGS: 29 17:26:31 -23.003056 1.3579 BFGS: 30 17:26:31 -23.158248 1.2525 BFGS: 31 17:26:31 -33.302969 3.9562 BFGS: 32 17:26:31 -33.699265 3.8367 BFGS: 33 17:26:31 -34.212235 3.6584 BFGS: 34 17:26:31 -34.679584 3.4695 BFGS: 35 17:26:31 -35.103341 3.2728 BFGS: 36 17:26:31 -35.485523 3.0707 BFGS: 37 17:26:31 -35.828314 2.8656 BFGS: 38 17:26:31 -36.134140 2.6597 BFGS: 39 17:26:31 -36.405694 2.4551 BFGS: 40 17:26:31 -36.645919 2.2539 BFGS: 41 17:26:31 -44.434804 3.9653 BFGS: 42 17:26:31 -45.047079 3.7278 BFGS: 43 17:26:31 -20.089543 10.5993 BFGS: 44 17:26:31 -20.754400 10.5276 BFGS: 45 17:26:31 -21.386683 10.4183 BFGS: 46 17:26:31 -21.986909 10.2766 BFGS: 47 17:26:31 -22.556621 10.1072 BFGS: 48 17:26:31 -23.097739 9.9137 BFGS: 49 17:26:31 -23.612042 9.6984 BFGS: 50 17:26:31 -24.100870 9.4626 BFGS: 51 17:26:31 -24.564900 9.2067 BFGS: 52 17:26:31 -26.710322 7.7403 BFGS: 53 17:26:31 -27.015575 7.4412 BFGS: 54 17:26:31 -27.269054 7.1548 BFGS: 55 17:26:31 -27.483308 6.8802 BFGS: 56 17:26:31 -27.673138 6.6125 BFGS: 57 17:26:31 -27.852093 6.3453 BFGS: 58 17:26:31 -26.600109 7.1751 BFGS: 59 17:26:31 -26.802187 6.8524 BFGS: 60 17:26:31 -27.027684 6.4952 BFGS: 61 17:26:31 -27.263971 6.1175 BFGS: 62 17:26:31 -27.503105 5.7260 BFGS: 63 17:26:31 -27.739104 5.3257 BFGS: 64 17:26:31 -27.967531 4.9201 BFGS: 65 17:26:31 -28.185207 4.5123 BFGS: 66 17:26:31 -28.389912 4.1048 BFGS: 67 17:26:31 -28.580129 3.6996 BFGS: 68 17:26:31 -28.754852 3.2983 BFGS: 69 17:26:31 -28.913460 2.9026 BFGS: 70 17:26:31 -29.055622 2.5136 BFGS: 71 17:26:31 -29.181252 2.1327 BFGS: 72 17:26:31 -29.290469 1.7610 BFGS: 73 17:26:31 -29.383593 1.3997 BFGS: 74 17:26:31 -29.461151 1.0502 BFGS: 75 17:26:31 -29.523925 0.7679 BFGS: 76 17:26:31 -29.573042 0.6266 BFGS: 77 17:26:31 -29.610182 0.5332 BFGS: 78 17:26:31 -29.637978 0.5578 BFGS: 79 17:26:31 -29.660656 0.6743 BFGS: 80 17:26:31 -20.676227 4.1614 BFGS: 81 17:26:31 -20.919188 3.6716 BFGS: 82 17:26:31 -21.203317 3.0365 BFGS: 83 17:26:31 -21.436584 2.4382 BFGS: 84 17:26:31 -21.625021 1.8740 BFGS: 85 17:26:31 -21.774622 1.3425 BFGS: 86 17:26:31 -21.891954 1.1222 BFGS: 87 17:26:31 -21.984973 1.2078 BFGS: 88 17:26:31 -22.063929 1.2860 BFGS: 89 17:26:31 -22.141473 1.3562 BFGS: 90 17:26:31 -10.941912 1.5253 BFGS: 91 17:26:31 -11.035280 1.3844 BFGS: 92 17:26:31 -11.106460 1.2539 BFGS: 93 17:26:31 -11.159649 1.2337 BFGS: 94 17:26:31 -11.203334 1.2397 BFGS: 95 17:26:31 -11.249830 1.2554 BFGS: 96 17:26:31 -11.290257 1.2647 BFGS: 97 17:26:31 -11.326346 1.2681 BFGS: 98 17:26:31 -11.360407 1.2680 BFGS: 99 17:26:31 -11.393105 1.2655 BFGS: 100 17:26:31 -11.424756 1.2614 BFGS: 101 17:26:31 -11.455553 1.2558 BFGS: 102 17:26:31 -11.485624 1.2491 BFGS: 103 17:26:31 -11.515043 1.2414 BFGS: 104 17:26:31 -11.543848 1.2329 BFGS: 105 17:26:31 -11.572043 1.2238 BFGS: 106 17:26:31 -11.599613 1.2140 BFGS: 107 17:26:31 -11.626531 1.2039 BFGS: 108 17:26:31 -11.652761 1.1935 BFGS: 109 17:26:31 -11.678266 1.1830 BFGS: 110 17:26:31 -22.042921 1.5563 BFGS: 111 17:26:31 -22.106792 1.5648 BFGS: 112 17:26:31 -22.207628 1.5514 BFGS: 113 17:26:31 -22.292312 1.5071 BFGS: 114 17:26:31 -22.338766 1.4786 BFGS: 115 17:26:31 -22.378444 1.4570 BFGS: 116 17:26:31 -22.415586 1.4387 BFGS: 117 17:26:31 -11.192811 1.4526 BFGS: 118 17:26:31 -11.281944 1.3929 BFGS: 119 17:26:31 -11.479307 1.2607 BFGS: 120 17:26:31 -11.624831 1.1492 BFGS: 121 17:26:31 -11.692320 1.0911 BFGS: 122 17:26:31 -11.749384 1.0422 BFGS: 123 17:26:31 -11.801602 0.9977 BFGS: 124 17:26:31 -11.850277 0.9564 BFGS: 125 17:26:31 -21.610960 1.6985 BFGS: 126 17:26:31 -21.726394 1.6813 BFGS: 127 17:26:31 -21.895838 1.6629 BFGS: 128 17:26:31 -22.067799 1.5834 BFGS: 129 17:26:31 -22.222889 1.4458 BFGS: 130 17:26:31 -22.305689 1.3819 BFGS: 131 17:26:31 -22.375459 1.3400 BFGS: 132 17:26:31 -22.440584 1.3068 BFGS: 133 17:26:31 -22.502938 1.2781 BFGS: 134 17:26:31 -22.563124 1.2514 BFGS: 135 17:26:31 -10.667230 1.7607 BFGS: 136 17:26:31 -10.764043 1.6949 BFGS: 137 17:26:31 -10.875490 1.6225 BFGS: 138 17:26:31 -11.011343 1.5428 BFGS: 139 17:26:31 -11.208120 1.4459 BFGS: 140 17:26:31 -11.414501 1.3093 BFGS: 141 17:26:31 -11.532047 1.2137 BFGS: 142 17:26:31 -11.630362 1.1309 BFGS: 143 17:26:31 -11.718302 1.0546 BFGS: 144 17:26:31 -11.798320 0.9824 BFGS: 145 17:26:31 -11.871461 0.9133 BFGS: 146 17:26:31 -21.461837 1.7690 BFGS: 147 17:26:31 -21.597935 1.7230 BFGS: 148 17:26:31 -21.927456 1.6542 BFGS: 149 17:26:31 -22.184301 1.5649 BFGS: 150 17:26:31 -22.379909 1.4281 BFGS: 151 17:26:31 -22.534172 1.2582 BFGS: 152 17:26:31 -22.619998 1.1383 BFGS: 153 17:26:31 -22.685904 1.0362 BFGS: 154 17:26:31 -10.082260 2.1029 BFGS: 155 17:26:31 -10.290020 1.9562 BFGS: 156 17:26:31 -10.528991 1.8169 BFGS: 157 17:26:31 -10.826268 1.6692 BFGS: 158 17:26:31 -11.103476 1.5453 BFGS: 159 17:26:31 -11.358273 1.3853 BFGS: 160 17:26:31 -11.500629 1.2759 BFGS: 161 17:26:31 -11.619001 1.1791 BFGS: 162 17:26:31 -11.723659 1.0889 BFGS: 163 17:26:31 -11.817823 1.0033 BFGS: 164 17:26:31 -21.540761 1.7114 BFGS: 165 17:26:31 -21.683164 1.6786 BFGS: 166 17:26:31 -21.998737 1.6271 BFGS: 167 17:26:31 -22.249334 1.5366 BFGS: 168 17:26:31 -22.460128 1.3980 BFGS: 169 17:26:31 -22.604096 1.2737 BFGS: 170 17:26:31 -10.583146 1.7999 BFGS: 171 17:26:31 -10.829461 1.6665 BFGS: 172 17:26:31 -11.218345 1.4574 BFGS: 173 17:26:31 -11.512709 1.2859 BFGS: 174 17:26:31 -11.733439 1.1243 BFGS: 175 17:26:31 -21.766808 1.6461 BFGS: 176 17:26:31 -11.793390 1.0816 BFGS: 177 17:26:32 -21.904006 1.6339 BFGS: 178 17:26:32 -21.940804 1.6395 BFGS: 179 17:26:32 -22.026945 1.6287 BFGS: 180 17:26:32 -22.145022 1.5498 BFGS: 181 17:26:32 -22.274563 1.4202 BFGS: 182 17:26:32 -22.432670 1.2595 BFGS: 183 17:26:32 -22.530147 1.1702 BFGS: 184 17:26:32 -22.619069 1.2230 BFGS: 185 17:26:32 -10.319659 1.9091 BFGS: 186 17:26:32 -10.429817 1.8453 BFGS: 187 17:26:32 -10.563377 1.7777 BFGS: 188 17:26:32 -10.737100 1.7084 BFGS: 189 17:26:32 -10.973173 1.6390 BFGS: 190 17:26:32 -11.219461 1.5273 BFGS: 191 17:26:32 -11.351717 1.4464 BFGS: 192 17:26:32 -11.466424 1.3680 BFGS: 193 17:26:32 -11.572818 1.2885 BFGS: 194 17:26:32 -21.885300 1.5359 BFGS: 195 17:26:32 -22.039771 1.5528 BFGS: 196 17:26:32 -22.289889 1.5168 BFGS: 197 17:26:32 -22.485619 1.4111 BFGS: 198 17:26:32 -10.975171 1.5745 BFGS: 199 17:26:32 -11.193642 1.4798 BFGS: 200 17:26:32 -11.478533 1.3402 BFGS: 201 17:26:32 -22.055414 1.5505 BFGS: 202 17:26:32 -22.260566 1.5134 BFGS: 203 17:26:32 -11.304127 1.4218 BFGS: 204 17:26:32 -11.458247 1.3443 BFGS: 205 17:26:32 -22.109341 1.5555 BFGS: 206 17:26:32 -22.283202 1.5097 BFGS: 207 17:26:32 -11.329878 1.4068 BFGS: 208 17:26:32 -11.460130 1.3397 BFGS: 209 17:26:32 -22.163317 1.5485 BFGS: 210 17:26:32 -11.559844 1.2807 BFGS: 211 17:26:32 -22.242005 1.5268 BFGS: 212 17:26:32 -22.273198 1.5166 BFGS: 213 17:26:32 -11.354757 1.3902 BFGS: 214 17:26:32 -11.476490 1.3264 BFGS: 215 17:26:32 -22.157180 1.5557 BFGS: 216 17:26:32 -22.285642 1.5127 BFGS: 217 17:26:32 -11.357631 1.3893 BFGS: 218 17:26:32 -11.472078 1.3282 BFGS: 219 17:26:32 -22.177711 1.5513 BFGS: 220 17:26:32 -11.564707 1.2731 BFGS: 221 17:26:32 -22.243523 1.5295 BFGS: 222 17:26:32 -22.271382 1.5195 BFGS: 223 17:26:32 -11.368941 1.3837 BFGS: 224 17:26:32 -11.483529 1.3207 BFGS: 225 17:26:32 -22.161114 1.5592 BFGS: 226 17:26:32 -22.281310 1.5159 BFGS: 227 17:26:32 -11.366979 1.3858 BFGS: 228 17:26:32 -11.478039 1.3240 BFGS: 229 17:26:32 -22.175665 1.5553 BFGS: 230 17:26:32 -11.570033 1.2678 BFGS: 231 17:26:32 -22.238755 1.5329 BFGS: 232 17:26:32 -22.266144 1.5226 BFGS: 233 17:26:32 -11.376703 1.3818 BFGS: 234 17:26:32 -11.489070 1.3174 BFGS: 235 17:26:32 -22.157176 1.5632 BFGS: 236 17:26:32 -22.275631 1.5190 BFGS: 237 17:26:32 -11.373430 1.3846 BFGS: 238 17:26:32 -11.483241 1.3211 BFGS: 239 17:26:32 -22.170274 1.5593 BFGS: 240 17:26:32 -11.575501 1.2633 BFGS: 241 17:26:32 -22.232765 1.5363 BFGS: 242 17:26:32 -22.260238 1.5257 BFGS: 243 17:26:32 -11.383245 1.3804 BFGS: 244 17:26:32 -11.494419 1.3146 BFGS: 245 17:26:32 -22.151645 1.5670 BFGS: 246 17:26:32 -22.269817 1.5219 BFGS: 247 17:26:32 -11.379359 1.3834 BFGS: 248 17:26:32 -11.488329 1.3185 BFGS: 249 17:26:32 -22.164413 1.5628 BFGS: 250 17:26:32 -22.278271 1.5186 BFGS: 251 17:26:32 -11.375081 1.3868 BFGS: 252 17:26:32 -11.482528 1.3225 BFGS: 253 17:26:32 -22.174803 1.5594 BFGS: 254 17:26:32 -11.574237 1.2636 BFGS: 255 17:26:32 -22.235204 1.5362 BFGS: 256 17:26:32 -22.262184 1.5256 BFGS: 257 17:26:32 -11.385097 1.3825 BFGS: 258 17:26:32 -11.494192 1.3157 BFGS: 259 17:26:32 -22.155134 1.5674 BFGS: 260 17:26:32 -22.270947 1.5220 BFGS: 261 17:26:32 -11.380914 1.3856 BFGS: 262 17:26:32 -11.488349 1.3196 BFGS: 263 17:26:32 -22.166378 1.5635 BFGS: 264 17:26:32 -22.278802 1.5188 BFGS: 265 17:26:32 -11.376509 1.3890 BFGS: 266 17:26:32 -11.482788 1.3235 BFGS: 267 17:26:32 -22.175778 1.5602 BFGS: 268 17:26:32 -11.574434 1.2633 BFGS: 269 17:26:32 -22.235435 1.5368 BFGS: 270 17:26:32 -22.262292 1.5260 BFGS: 271 17:26:32 -11.387230 1.3839 BFGS: 272 17:26:32 -11.495024 1.3162 BFGS: 273 17:26:32 -22.155956 1.5682 BFGS: 274 17:26:32 -22.270678 1.5225 BFGS: 275 17:26:32 -11.382892 1.3870 BFGS: 276 17:26:32 -11.489301 1.3201 BFGS: 277 17:26:32 -22.166479 1.5644 BFGS: 278 17:26:32 -22.278248 1.5194 BFGS: 279 17:26:32 -11.378406 1.3904 BFGS: 280 17:26:32 -11.483855 1.3239 BFGS: 281 17:26:32 -22.175404 1.5612 BFGS: 282 17:26:32 -11.575393 1.2627 BFGS: 283 17:26:32 -22.234720 1.5376 BFGS: 284 17:26:32 -22.261536 1.5266 BFGS: 285 17:26:32 -11.389643 1.3847 BFGS: 286 17:26:32 -11.496451 1.3162 BFGS: 287 17:26:32 -22.155642 1.5692 BFGS: 288 17:26:32 -22.269742 1.5232 BFGS: 289 17:26:32 -11.385149 1.3879 BFGS: 290 17:26:32 -11.490756 1.3202 BFGS: 291 17:26:32 -22.165756 1.5655 BFGS: 292 17:26:32 -22.277172 1.5201 BFGS: 293 17:26:32 -11.380560 1.3912 BFGS: 294 17:26:32 -11.485344 1.3240 BFGS: 295 17:26:32 -22.174417 1.5622 BFGS: 296 17:26:32 -11.576719 1.2619 BFGS: 297 17:26:32 -22.233571 1.5385 BFGS: 298 17:26:32 -22.260375 1.5274 BFGS: 299 17:26:32 -11.392153 1.3850 BFGS: 300 17:26:32 -11.498155 1.3160 BFGS: 301 17:26:32 -22.154789 1.5703 BFGS: 302 17:26:32 -22.268498 1.5240 BFGS: 303 17:26:32 -11.387491 1.3883 BFGS: 304 17:26:32 -11.492435 1.3199 BFGS: 305 17:26:32 -22.164652 1.5666 BFGS: 306 17:26:32 -22.275867 1.5210 BFGS: 307 17:26:32 -11.382782 1.3917 BFGS: 308 17:26:32 -11.487009 1.3238 BFGS: 309 17:26:32 -22.173157 1.5633 BFGS: 310 17:26:32 -11.578193 1.2611 BFGS: 311 17:26:32 -22.232245 1.5394 BFGS: 312 17:26:32 -22.259049 1.5283 BFGS: 313 17:26:32 -11.394618 1.3851 BFGS: 314 17:26:32 -11.499943 1.3156 BFGS: 315 17:26:32 -22.153691 1.5713 BFGS: 316 17:26:32 -22.267147 1.5249 BFGS: 317 17:26:32 -11.389785 1.3884 BFGS: 318 17:26:32 -11.494168 1.3196 BFGS: 319 17:26:32 -22.163396 1.5676 BFGS: 320 17:26:32 -22.274499 1.5218 BFGS: 321 17:26:32 -11.384947 1.3919 BFGS: 322 17:26:32 -11.488701 1.3235 BFGS: 323 17:26:32 -22.171811 1.5643 BFGS: 324 17:26:32 -11.579687 1.2602 BFGS: 325 17:26:32 -22.230887 1.5402 BFGS: 326 17:26:32 -22.257698 1.5291 BFGS: 327 17:26:32 -11.396949 1.3850 BFGS: 328 17:26:32 -11.501700 1.3151 BFGS: 329 17:26:32 -22.152512 1.5723 BFGS: 330 17:26:32 -22.265805 1.5257 BFGS: 331 17:26:32 -11.391949 1.3885 BFGS: 332 17:26:32 -11.495854 1.3192 BFGS: 333 17:26:32 -22.162119 1.5686 BFGS: 334 17:26:32 -22.273167 1.5226 BFGS: 335 17:26:32 -11.386983 1.3920 BFGS: 336 17:26:32 -11.490333 1.3231 BFGS: 337 17:26:32 -22.170485 1.5653 BFGS: 338 17:26:32 -11.581124 1.2594 BFGS: 339 17:26:32 -22.229583 1.5411 BFGS: 340 17:26:32 -22.256405 1.5299 BFGS: 341 17:26:32 -11.399097 1.3849 BFGS: 342 17:26:32 -11.503358 1.3146 BFGS: 343 17:26:32 -22.151351 1.5732 BFGS: 344 17:26:32 -22.264540 1.5264 BFGS: 345 17:26:32 -11.393939 1.3885 BFGS: 346 17:26:32 -11.497437 1.3188 BFGS: 347 17:26:32 -22.160898 1.5695 BFGS: 348 17:26:32 -22.271928 1.5233 BFGS: 349 17:26:32 -11.388850 1.3920 BFGS: 350 17:26:32 -11.491855 1.3228 BFGS: 351 17:26:32 -22.169242 1.5662 BFGS: 352 17:26:32 -22.278599 1.5204 BFGS: 353 17:26:32 -11.383961 1.3955 BFGS: 354 17:26:32 -11.486665 1.3266 BFGS: 355 17:26:32 -22.176584 1.5632 BFGS: 356 17:26:32 -11.577147 1.2627 BFGS: 357 17:26:32 -22.234845 1.5391 BFGS: 358 17:26:32 -22.261371 1.5280 BFGS: 359 17:26:32 -11.396362 1.3882 BFGS: 360 17:26:32 -11.500068 1.3178 BFGS: 361 17:26:32 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1.4409 BFGS: 9672 17:27:09 -22.568858 1.3792 BFGS: 9673 17:27:09 -11.040857 1.6949 BFGS: 9674 17:27:09 -22.677028 1.3191 BFGS: 9675 17:27:09 -11.134693 1.6356 BFGS: 9676 17:27:09 -11.173762 1.6105 BFGS: 9677 17:27:09 -22.455510 1.4372 BFGS: 9678 17:27:09 -22.575492 1.3757 BFGS: 9679 17:27:09 -11.032665 1.7000 BFGS: 9680 17:27:09 -11.197237 1.5952 BFGS: 9681 17:27:09 -22.434291 1.4476 BFGS: 9682 17:27:09 -22.556437 1.3858 BFGS: 9683 17:27:09 -11.056130 1.6853 BFGS: 9684 17:27:09 -22.665895 1.3255 BFGS: 9685 17:27:09 -11.148468 1.6268 BFGS: 9686 17:27:09 -11.187170 1.6018 BFGS: 9687 17:27:09 -22.443442 1.4432 BFGS: 9688 17:27:09 -22.564655 1.3815 BFGS: 9689 17:27:09 -11.046067 1.6917 BFGS: 9690 17:27:09 -22.673260 1.3212 BFGS: 9691 17:27:09 -11.139379 1.6326 BFGS: 9692 17:27:09 -11.178319 1.6076 BFGS: 9693 17:27:09 -22.451434 1.4392 BFGS: 9694 17:27:09 -22.571834 1.3776 BFGS: 9695 17:27:09 -11.037227 1.6972 BFGS: 9696 17:27:09 -11.201243 1.5926 BFGS: 9697 17:27:09 -22.430638 1.4494 BFGS: 9698 17:27:09 -22.553160 1.3875 BFGS: 9699 17:27:09 -11.060143 1.6828 BFGS: 9700 17:27:09 -22.662957 1.3272 BFGS: 9701 17:27:09 -11.152081 1.6245 BFGS: 9702 17:27:09 -11.190684 1.5995 BFGS: 9703 17:27:09 -22.440268 1.4447 BFGS: 9704 17:27:09 -22.561806 1.3830 BFGS: 9705 17:27:09 -11.049585 1.6895 BFGS: 9706 17:27:09 -22.670704 1.3227 BFGS: 9707 17:27:09 -11.142545 1.6306 BFGS: 9708 17:27:09 -11.181398 1.6056 BFGS: 9709 17:27:09 -22.448671 1.4406 BFGS: 9710 17:27:09 -22.569354 1.3790 BFGS: 9711 17:27:09 -11.040309 1.6953 BFGS: 9712 17:27:09 -22.677467 1.3188 BFGS: 9713 17:27:09 -11.134165 1.6360 BFGS: 9714 17:27:09 -11.173236 1.6109 BFGS: 9715 17:27:09 -22.456009 1.4370 BFGS: 9716 17:27:09 -22.575947 1.3754 BFGS: 9717 17:27:09 -11.032161 1.7004 BFGS: 9718 17:27:09 -11.196742 1.5956 BFGS: 9719 17:27:09 -22.434766 1.4474 BFGS: 9720 17:27:09 -22.556873 1.3856 BFGS: 9721 17:27:09 -11.055655 1.6857 BFGS: 9722 17:27:09 -22.666283 1.3253 BFGS: 9723 17:27:09 -11.148008 1.6271 BFGS: 9724 17:27:09 -11.186711 1.6022 BFGS: 9725 17:27:09 -22.443882 1.4429 BFGS: 9726 17:27:09 -22.565059 1.3812 BFGS: 9727 17:27:09 -11.045626 1.6920 BFGS: 9728 17:27:09 -22.673618 1.3210 BFGS: 9729 17:27:09 -11.138951 1.6330 BFGS: 9730 17:27:09 -11.177892 1.6079 BFGS: 9731 17:27:09 -22.451841 1.4390 BFGS: 9732 17:27:09 -22.572209 1.3774 BFGS: 9733 17:27:09 -11.036817 1.6975 BFGS: 9734 17:27:09 -22.680024 1.3173 BFGS: 9735 17:27:09 -11.130995 1.6381 BFGS: 9736 17:27:09 -11.170141 1.6130 BFGS: 9737 17:27:09 -22.458793 1.4356 BFGS: 9738 17:27:09 -22.578456 1.3741 BFGS: 9739 17:27:09 -11.029082 1.7023 BFGS: 9740 17:27:09 -11.193991 1.5975 BFGS: 9741 17:27:09 -22.437288 1.4462 BFGS: 9742 17:27:09 -22.559147 1.3844 BFGS: 9743 17:27:09 -11.052917 1.6874 BFGS: 9744 17:27:09 -22.668321 1.3241 BFGS: 9745 17:27:09 -11.145513 1.6288 BFGS: 9746 17:27:09 -11.184274 1.6038 BFGS: 9747 17:27:09 -22.446101 1.4419 BFGS: 9748 17:27:09 -22.567062 1.3802 BFGS: 9749 17:27:09 -11.043204 1.6935 BFGS: 9750 17:27:09 -22.675412 1.3200 BFGS: 9751 17:27:09 -11.136742 1.6345 BFGS: 9752 17:27:09 -11.175733 1.6094 BFGS: 9753 17:27:09 -22.453799 1.4381 BFGS: 9754 17:27:09 -22.573975 1.3765 BFGS: 9755 17:27:09 -11.034675 1.6989 BFGS: 9756 17:27:09 -11.198908 1.5943 BFGS: 9757 17:27:09 -22.432811 1.4483 BFGS: 9758 17:27:09 -22.555132 1.3865 BFGS: 9759 17:27:09 -11.057839 1.6844 BFGS: 9760 17:27:09 -22.664722 1.3261 BFGS: 9761 17:27:09 -11.149946 1.6260 BFGS: 9762 17:27:09 -11.188586 1.6010 BFGS: 9763 17:27:09 -22.442210 1.4438 BFGS: 9764 17:27:09 -22.563569 1.3820 BFGS: 9765 17:27:09 -11.047519 1.6908 BFGS: 9766 17:27:09 -22.672280 1.3218 BFGS: 9767 17:27:09 -11.140627 1.6320 BFGS: 9768 17:27:09 -11.179512 1.6069 BFGS: 9769 17:27:09 -22.450411 1.4397 BFGS: 9770 17:27:09 -22.570934 1.3781 BFGS: 9771 17:27:09 -11.038455 1.6965 BFGS: 9772 17:27:09 -22.678878 1.3180 BFGS: 9773 17:27:10 -11.132441 1.6372 BFGS: 9774 17:27:10 -11.171538 1.6121 BFGS: 9775 17:27:10 -22.457572 1.4362 BFGS: 9776 17:27:10 -22.577367 1.3747 BFGS: 9777 17:27:10 -11.030496 1.7015 BFGS: 9778 17:27:10 -11.195192 1.5968 BFGS: 9779 17:27:10 -22.436216 1.4467 BFGS: 9780 17:27:10 -22.558195 1.3849 BFGS: 9781 17:27:10 -11.054135 1.6867 BFGS: 9782 17:27:10 -22.667464 1.3246 BFGS: 9783 17:27:10 -11.146583 1.6282 BFGS: 9784 17:27:10 -11.185305 1.6032 BFGS: 9785 17:27:10 -22.445192 1.4423 BFGS: 9786 17:27:10 -22.566254 1.3806 BFGS: 9787 17:27:10 -11.044251 1.6929 BFGS: 9788 17:27:10 -22.674685 1.3204 BFGS: 9789 17:27:10 -11.137659 1.6339 BFGS: 9790 17:27:10 -11.176615 1.6089 BFGS: 9791 17:27:10 -22.453027 1.4385 BFGS: 9792 17:27:10 -22.573291 1.3769 BFGS: 9793 17:27:10 -11.035571 1.6983 BFGS: 9794 17:27:10 -22.680988 1.3167 BFGS: 9795 17:27:10 -11.129821 1.6390 BFGS: 9796 17:27:10 -11.168979 1.6139 BFGS: 9797 17:27:10 -22.459869 1.4351 BFGS: 9798 17:27:10 -22.579438 1.3736 BFGS: 9799 17:27:10 -11.027951 1.7031 BFGS: 9800 17:27:10 -11.192916 1.5983 BFGS: 9801 17:27:10 -22.438298 1.4457 BFGS: 9802 17:27:10 -22.560074 1.3839 BFGS: 9803 17:27:10 -11.051870 1.6882 BFGS: 9804 17:27:10 -22.669149 1.3236 BFGS: 9805 17:27:10 -11.144519 1.6296 BFGS: 9806 17:27:10 -11.183288 1.6046 BFGS: 9807 17:27:10 -22.447025 1.4414 BFGS: 9808 17:27:10 -22.567910 1.3797 BFGS: 9809 17:27:10 -11.042245 1.6942 BFGS: 9810 17:27:10 -22.676169 1.3195 BFGS: 9811 17:27:10 -11.135829 1.6351 BFGS: 9812 17:27:10 -11.174826 1.6101 BFGS: 9813 17:27:10 -22.454644 1.4377 BFGS: 9814 17:27:10 -22.574753 1.3761 BFGS: 9815 17:27:10 -11.033795 1.6995 BFGS: 9816 17:27:10 -22.682298 1.3160 BFGS: 9817 17:27:10 -11.128198 1.6400 BFGS: 9818 17:27:10 -11.167392 1.6149 BFGS: 9819 17:27:10 -22.461300 1.4344 BFGS: 9820 17:27:10 -22.580731 1.3729 BFGS: 9821 17:27:10 -11.026377 1.7041 BFGS: 9822 17:27:10 -11.191495 1.5993 BFGS: 9823 17:27:10 -22.439603 1.4450 BFGS: 9824 17:27:10 -22.561255 1.3833 BFGS: 9825 17:27:10 -11.050461 1.6891 BFGS: 9826 17:27:10 -22.670207 1.3230 BFGS: 9827 17:27:10 -11.143225 1.6304 BFGS: 9828 17:27:10 -11.182021 1.6055 BFGS: 9829 17:27:10 -22.448183 1.4408 BFGS: 9830 17:27:10 -22.568958 1.3792 BFGS: 9831 17:27:10 -11.040991 1.6950 BFGS: 9832 17:27:10 -22.677108 1.3190 BFGS: 9833 17:27:10 -11.134676 1.6359 BFGS: 9834 17:27:10 -11.173696 1.6109 BFGS: 9835 17:27:10 -22.455675 1.4372 BFGS: 9836 17:27:10 -22.575685 1.3756 BFGS: 9837 17:27:10 -11.032678 1.7002 BFGS: 9838 17:27:10 -22.683132 1.3155 BFGS: 9839 17:27:10 -11.127169 1.6408 BFGS: 9840 17:27:10 -11.166382 1.6157 BFGS: 9841 17:27:10 -22.462218 1.4339 BFGS: 9842 17:27:10 -22.581563 1.3724 BFGS: 9843 17:27:10 -11.025381 1.7048 BFGS: 9844 17:27:10 -11.190583 1.6000 BFGS: 9845 17:27:10 -22.440449 1.4446 BFGS: 9846 17:27:10 -22.562023 1.3829 BFGS: 9847 17:27:10 -11.049561 1.6897 BFGS: 9848 17:27:10 -22.670894 1.3226 BFGS: 9849 17:27:10 -11.142392 1.6310 BFGS: 9850 17:27:10 -11.181201 1.6061 BFGS: 9851 17:27:10 -22.448940 1.4405 BFGS: 9852 17:27:10 -22.569646 1.3788 BFGS: 9853 17:27:10 -11.040185 1.6955 BFGS: 9854 17:27:10 -22.677722 1.3186 BFGS: 9855 17:27:10 -11.133927 1.6365 BFGS: 9856 17:27:10 -11.172958 1.6114 BFGS: 9857 17:27:10 -22.456355 1.4368 BFGS: 9858 17:27:10 -22.576303 1.3753 BFGS: 9859 17:27:10 -11.031955 1.7007 BFGS: 9860 17:27:10 -22.683683 1.3152 BFGS: 9861 17:27:10 -11.126495 1.6412 BFGS: 9862 17:27:10 -11.165717 1.6161 BFGS: 9863 17:27:10 -22.462832 1.4336 BFGS: 9864 17:27:10 -22.582119 1.3721 BFGS: 9865 17:27:10 -11.024732 1.7052 BFGS: 9866 17:27:10 -11.189975 1.6004 BFGS: 9867 17:27:10 -22.441019 1.4443 BFGS: 9868 17:27:10 -22.562542 1.3826 BFGS: 9869 17:27:10 -11.048968 1.6901 BFGS: 9870 17:27:10 -22.671357 1.3223 BFGS: 9871 17:27:10 -11.141833 1.6314 BFGS: 9872 17:27:10 -11.180649 1.6065 BFGS: 9873 17:27:10 -22.449458 1.4402 BFGS: 9874 17:27:10 -22.570116 1.3786 BFGS: 9875 17:27:10 -11.039648 1.6959 BFGS: 9876 17:27:10 -22.678140 1.3184 BFGS: 9877 17:27:10 -11.133420 1.6368 BFGS: 9878 17:27:10 -11.172456 1.6118 BFGS: 9879 17:27:10 -22.456826 1.4366 BFGS: 9880 17:27:10 -22.576730 1.3750 BFGS: 9881 17:27:10 -11.031469 1.7010 BFGS: 9882 17:27:10 -22.684062 1.3150 BFGS: 9883 17:27:10 -11.126035 1.6416 BFGS: 9884 17:27:10 -11.165261 1.6165 BFGS: 9885 17:27:10 -22.463260 1.4334 BFGS: 9886 17:27:10 -22.582508 1.3719 BFGS: 9887 17:27:10 -11.024290 1.7055 BFGS: 9888 17:27:10 -11.189551 1.6008 BFGS: 9889 17:27:10 -22.441423 1.4441 BFGS: 9890 17:27:10 -22.562910 1.3824 BFGS: 9891 17:27:10 -11.048558 1.6903 BFGS: 9892 17:27:10 -22.671684 1.3221 BFGS: 9893 17:27:10 -11.141442 1.6317 BFGS: 9894 17:27:10 -11.180260 1.6068 BFGS: 9895 17:27:10 -22.449828 1.4400 BFGS: 9896 17:27:10 -22.570454 1.3784 BFGS: 9897 17:27:10 -11.039273 1.6961 BFGS: 9898 17:27:10 -22.678440 1.3182 BFGS: 9899 17:27:10 -11.133061 1.6371 BFGS: 9900 17:27:10 -11.172098 1.6121 BFGS: 9901 17:27:10 -22.457166 1.4364 BFGS: 9902 17:27:10 -22.577040 1.3749 BFGS: 9903 17:27:10 -11.031125 1.7012 BFGS: 9904 17:27:10 -22.684337 1.3148 BFGS: 9905 17:27:10 -11.125704 1.6418 BFGS: 9906 17:27:10 -11.164931 1.6167 BFGS: 9907 17:27:10 -22.463574 1.4333 BFGS: 9908 17:27:10 -22.582794 1.3718 BFGS: 9909 17:27:10 -11.023975 1.7057 BFGS: 9910 17:27:10 -11.189240 1.6010 BFGS: 9911 17:27:10 -22.441723 1.4440 BFGS: 9912 17:27:10 -22.563184 1.3822 BFGS: 9913 17:27:10 -11.048261 1.6906 BFGS: 9914 17:27:10 -22.671927 1.3220 BFGS: 9915 17:27:10 -11.141153 1.6320 BFGS: 9916 17:27:10 -11.179971 1.6070 BFGS: 9917 17:27:10 -22.450106 1.4399 BFGS: 9918 17:27:10 -22.570708 1.3782 BFGS: 9919 17:27:10 -11.038997 1.6963 BFGS: 9920 17:27:10 -22.678665 1.3181 BFGS: 9921 17:27:10 -11.132792 1.6373 BFGS: 9922 17:27:10 -11.171829 1.6123 BFGS: 9923 17:27:10 -22.457424 1.4363 BFGS: 9924 17:27:10 -22.577277 1.3747 BFGS: 9925 17:27:10 -11.030869 1.7014 BFGS: 9926 17:27:10 -22.684546 1.3147 BFGS: 9927 17:27:10 -11.125453 1.6420 BFGS: 9928 17:27:10 -11.164679 1.6169 BFGS: 9929 17:27:10 -22.463814 1.4331 BFGS: 9930 17:27:10 -22.583015 1.3717 BFGS: 9931 17:27:10 -11.023736 1.7059 BFGS: 9932 17:27:10 -11.188999 1.6012 BFGS: 9933 17:27:10 -22.441954 1.4439 BFGS: 9934 17:27:10 -22.563399 1.3821 BFGS: 9935 17:27:10 -11.048031 1.6907 BFGS: 9936 17:27:10 -22.672118 1.3219 BFGS: 9937 17:27:10 -11.140927 1.6321 BFGS: 9938 17:27:10 -11.179744 1.6072 BFGS: 9939 17:27:10 -22.450323 1.4398 BFGS: 9940 17:27:10 -22.570909 1.3781 BFGS: 9941 17:27:10 -11.038781 1.6965 BFGS: 9942 17:27:10 -22.678843 1.3180 BFGS: 9943 17:27:10 -11.132579 1.6375 BFGS: 9944 17:27:10 -11.171615 1.6125 BFGS: 9945 17:27:10 -22.457628 1.4362 BFGS: 9946 17:27:10 -22.577466 1.3746 BFGS: 9947 17:27:10 -11.030665 1.7016 BFGS: 9948 17:27:10 -22.684714 1.3146 BFGS: 9949 17:27:10 -11.125252 1.6422 BFGS: 9950 17:27:10 -11.164477 1.6171 BFGS: 9951 17:27:10 -22.464005 1.4331 BFGS: 9952 17:27:10 -22.583193 1.3716 BFGS: 9953 17:27:10 -11.023543 1.7060 BFGS: 9954 17:27:10 -11.188803 1.6014 BFGS: 9955 17:27:10 -22.442140 1.4438 BFGS: 9956 17:27:10 -22.563573 1.3820 BFGS: 9957 17:27:10 -11.047844 1.6909 BFGS: 9958 17:27:10 -22.672274 1.3218 BFGS: 9959 17:27:10 -11.140741 1.6323 BFGS: 9960 17:27:10 -11.179557 1.6074 BFGS: 9961 17:27:10 -22.450498 1.4397 BFGS: 9962 17:27:10 -22.571074 1.3781 BFGS: 9963 17:27:10 -11.038602 1.6966 BFGS: 9964 17:27:10 -22.678991 1.3179 BFGS: 9965 17:27:10 -11.132402 1.6376 BFGS: 9966 17:27:10 -11.171437 1.6126 BFGS: 9967 17:27:10 -22.457793 1.4361 BFGS: 9968 17:27:10 -22.577623 1.3746 BFGS: 9969 17:27:10 -11.030493 1.7017 BFGS: 9970 17:27:10 -22.684854 1.3145 BFGS: 9971 17:27:10 -11.125083 1.6423 BFGS: 9972 17:27:10 -11.164307 1.6173 BFGS: 9973 17:27:10 -22.464161 1.4330 BFGS: 9974 17:27:10 -22.583341 1.3715 BFGS: 9975 17:27:10 -11.023379 1.7061 BFGS: 9976 17:27:10 -11.188637 1.6015 BFGS: 9977 17:27:10 -22.442292 1.4437 BFGS: 9978 17:27:10 -22.563720 1.3820 BFGS: 9979 17:27:10 -11.047682 1.6910 BFGS: 9980 17:27:10 -22.672407 1.3217 BFGS: 9981 17:27:10 -11.140581 1.6324 BFGS: 9982 17:27:10 -11.179397 1.6075 BFGS: 9983 17:27:10 -22.450644 1.4396 BFGS: 9984 17:27:10 -22.571215 1.3780 BFGS: 9985 17:27:10 -11.038446 1.6967 BFGS: 9986 17:27:10 -22.679119 1.3178 BFGS: 9987 17:27:10 -11.132248 1.6378 BFGS: 9988 17:27:10 -11.171282 1.6128 BFGS: 9989 17:27:10 -22.457931 1.4361 BFGS: 9990 17:27:10 -22.577756 1.3745 BFGS: 9991 17:27:10 -11.030342 1.7018 BFGS: 9992 17:27:10 -22.684976 1.3144 BFGS: 9993 17:27:10 -11.124934 1.6424 BFGS: 9994 17:27:10 -11.164158 1.6174 BFGS: 9995 17:27:10 -22.464292 1.4329 BFGS: 9996 17:27:10 -22.583469 1.3714 BFGS: 9997 17:27:10 -11.023231 1.7062 BFGS: 9998 17:27:10 -11.188490 1.6017 BFGS: 9999 17:27:10 -22.442420 1.4437 BFGS: 10000 17:27:10 -22.563846 1.3819 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.0143247106128963 eV/Angstrom Maximum stress component: 0.03670027422127351 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([[7.990763567688475, -1.0718684547880524e-34, -3.3443005594859898e-34], [1.1508219352840457e-35, 7.990763567688473, -9.233296043980461e-17], [1.1194553714315058e-32, -6.58020896892346e-17, 5.741708487569853]]) forces = [[ 4.48149014e-01 4.48149014e-01 -5.17834433e-18] [-4.48149014e-01 -4.48149014e-01 5.17834433e-18] [-4.48149014e-01 4.48149014e-01 -5.17834433e-18] [ 4.48149014e-01 -4.48149014e-01 5.17834433e-18] [-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 6.73253321e-20 -4.27969757e-33 2.07679039e-49] energy per atom = -1.88032052726454 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0