element(s): ['C'] AFLOW prototype label: A_cI8_214_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.1243'] model name: ThreeBodyBondOrder_KDS_KhorDasSarma_1988_C__MO_454320668790_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.125 0.125 0.125]] spacegroup = 214 cell = [[4.1243, 0, 0], [0, 4.1243, 0], [0, 0, 4.1243]] ========================================= Step Time Energy fmax BFGS: 0 18:21:55 -74.202585 3.1388 BFGS: 1 18:21:55 -74.611118 2.9330 BFGS: 2 18:21:55 -75.032936 2.6885 BFGS: 3 18:21:55 12.823833 13.9283 BFGS: 4 18:21:55 -75.097687 2.6474 BFGS: 5 18:21:55 -75.150506 2.6131 BFGS: 6 18:21:56 13.446329 14.1438 BFGS: 7 18:21:56 -75.211157 2.5727 BFGS: 8 18:21:56 -75.260956 2.5387 BFGS: 9 18:21:56 14.057275 14.3546 BFGS: 10 18:21:56 12.267377 13.7351 BFGS: 11 18:21:56 -74.923419 2.7557 BFGS: 12 18:21:56 -74.991971 2.7140 BFGS: 13 18:21:56 12.613161 13.8552 BFGS: 14 18:21:56 -75.058145 2.6726 BFGS: 15 18:21:56 -75.112005 2.6382 BFGS: 16 18:21:56 13.239456 14.0723 BFGS: 17 18:21:56 -75.174000 2.5976 BFGS: 18 18:21:56 -75.224794 2.5635 BFGS: 19 18:21:56 13.854294 14.2847 BFGS: 20 18:21:56 -75.282845 2.5236 BFGS: 21 18:21:56 12.338864 13.7599 BFGS: 22 18:21:56 -75.290305 2.5184 BFGS: 23 18:21:56 -75.296586 2.5140 BFGS: 24 18:21:56 14.260213 14.4245 BFGS: 25 18:21:56 12.457706 13.8012 BFGS: 26 18:21:56 -74.961355 2.7327 BFGS: 27 18:21:56 -75.028592 2.6912 BFGS: 28 18:21:56 12.801344 13.9205 BFGS: 29 18:21:56 -75.093493 2.6501 BFGS: 30 18:21:56 -75.146423 2.6158 BFGS: 31 18:21:56 13.424248 14.1362 BFGS: 32 18:21:56 -75.207217 2.5754 BFGS: 33 18:21:56 -75.257122 2.5414 BFGS: 34 18:21:56 14.035612 14.3472 BFGS: 35 18:21:56 12.247059 13.7280 BFGS: 36 18:21:56 -74.919340 2.7581 BFGS: 37 18:21:56 -74.988033 2.7164 BFGS: 38 18:21:56 12.593071 13.8482 BFGS: 39 18:21:56 -75.054344 2.6750 BFGS: 40 18:21:56 -75.108303 2.6406 BFGS: 41 18:21:56 13.219725 14.0654 BFGS: 42 18:21:56 -75.170428 2.5999 BFGS: 43 18:21:56 -75.221317 2.5658 BFGS: 44 18:21:56 13.834931 14.2780 BFGS: 45 18:21:56 -75.279490 2.5259 BFGS: 46 18:21:56 12.320838 13.7537 BFGS: 47 18:21:56 -75.286973 2.5207 BFGS: 48 18:21:56 -75.293272 2.5163 BFGS: 49 18:21:56 14.241209 14.4180 BFGS: 50 18:21:56 12.439883 13.7950 BFGS: 51 18:21:56 -74.957824 2.7349 BFGS: 52 18:21:56 -75.025183 2.6934 BFGS: 53 18:21:56 12.783722 13.9144 BFGS: 54 18:21:56 -75.090203 2.6522 BFGS: 55 18:21:56 -75.143219 2.6179 BFGS: 56 18:21:56 13.406946 14.1302 BFGS: 57 18:21:56 -75.204125 2.5774 BFGS: 58 18:21:56 -75.254113 2.5435 BFGS: 59 18:21:56 14.018637 14.3413 BFGS: 60 18:21:56 12.231138 13.7225 BFGS: 61 18:21:56 -74.916140 2.7601 BFGS: 62 18:21:56 -74.984943 2.7183 BFGS: 63 18:21:56 12.577329 13.8428 BFGS: 64 18:21:56 -75.051361 2.6769 BFGS: 65 18:21:56 -75.105399 2.6424 BFGS: 66 18:21:56 13.204264 14.0601 BFGS: 67 18:21:56 -75.167625 2.6018 BFGS: 68 18:21:56 -75.218589 2.5677 BFGS: 69 18:21:56 13.819759 14.2727 BFGS: 70 18:21:56 -75.276858 2.5277 BFGS: 71 18:21:56 12.306711 13.7488 BFGS: 72 18:21:56 -75.284358 2.5225 BFGS: 73 18:21:56 -75.290671 2.5181 BFGS: 74 18:21:56 14.226317 14.4129 BFGS: 75 18:21:56 12.425916 13.7902 BFGS: 76 18:21:56 -74.955054 2.7366 BFGS: 77 18:21:56 -75.022509 2.6950 BFGS: 78 18:21:56 12.769914 13.9096 BFGS: 79 18:21:56 -75.087622 2.6539 BFGS: 80 18:21:56 -75.140706 2.6195 BFGS: 81 18:21:56 13.393387 14.1255 BFGS: 82 18:21:56 -75.201700 2.5791 BFGS: 83 18:21:56 -75.251753 2.5451 BFGS: 84 18:21:56 14.005335 14.3367 BFGS: 85 18:21:56 -75.308859 2.5054 BFGS: 86 18:21:56 12.479473 13.8088 BFGS: 87 18:21:56 12.258603 13.7320 BFGS: 88 18:21:56 -74.921658 2.7567 BFGS: 89 18:21:56 -74.990271 2.7150 BFGS: 90 18:21:56 12.604486 13.8522 BFGS: 91 18:21:56 -75.056504 2.6737 BFGS: 92 18:21:56 -75.110407 2.6392 BFGS: 93 18:21:56 13.230936 14.0693 BFGS: 94 18:21:56 -75.172458 2.5986 BFGS: 95 18:21:56 -75.223293 2.5645 BFGS: 96 18:21:56 13.845933 14.2818 BFGS: 97 18:21:56 -75.281397 2.5246 BFGS: 98 18:21:56 12.331080 13.7572 BFGS: 99 18:21:56 -75.288867 2.5194 BFGS: 100 18:21:56 -75.295156 2.5150 BFGS: 101 18:21:56 14.252007 14.4217 BFGS: 102 18:21:56 12.450010 13.7986 BFGS: 103 18:21:56 -74.959831 2.7337 BFGS: 104 18:21:56 -75.027120 2.6922 BFGS: 105 18:21:56 12.793735 13.9179 BFGS: 106 18:21:56 -75.092073 2.6510 BFGS: 107 18:21:56 -75.145040 2.6167 BFGS: 108 18:21:56 13.416777 14.1336 BFGS: 109 18:21:56 -75.205882 2.5762 BFGS: 110 18:21:56 -75.255823 2.5423 BFGS: 111 18:21:56 14.028282 14.3446 BFGS: 112 18:21:56 12.240184 13.7256 BFGS: 113 18:21:56 -74.917958 2.7590 BFGS: 114 18:21:56 -74.986699 2.7172 BFGS: 115 18:21:56 12.586273 13.8459 BFGS: 116 18:21:56 -75.053056 2.6759 BFGS: 117 18:21:56 -75.107049 2.6414 BFGS: 118 18:21:56 13.213049 14.0631 BFGS: 119 18:21:56 -75.169218 2.6007 BFGS: 120 18:21:56 -75.220139 2.5666 BFGS: 121 18:21:56 13.828380 14.2757 BFGS: 122 18:21:56 -75.278354 2.5267 BFGS: 123 18:21:56 12.314738 13.7516 BFGS: 124 18:21:56 -75.285844 2.5215 BFGS: 125 18:21:56 -75.292149 2.5171 BFGS: 126 18:21:56 14.234779 14.4158 BFGS: 127 18:21:56 12.433852 13.7930 BFGS: 128 18:21:56 -74.956628 2.7356 BFGS: 129 18:21:56 -75.024029 2.6941 BFGS: 130 18:21:56 12.777760 13.9123 BFGS: 131 18:21:56 -75.089089 2.6529 BFGS: 132 18:21:56 -75.142135 2.6186 BFGS: 133 18:21:56 13.401091 14.1282 BFGS: 134 18:21:56 -75.203078 2.5781 BFGS: 135 18:21:56 -75.253094 2.5442 BFGS: 136 18:21:57 14.012893 14.3393 BFGS: 137 18:21:57 12.225751 13.7206 BFGS: 138 18:21:57 -74.915056 2.7607 BFGS: 139 18:21:57 -74.983897 2.7189 BFGS: 140 18:21:57 12.572002 13.8409 BFGS: 141 18:21:57 -75.050352 2.6776 BFGS: 142 18:21:57 -75.104415 2.6431 BFGS: 143 18:21:57 13.199032 14.0583 BFGS: 144 18:21:57 -75.166676 2.6024 BFGS: 145 18:21:57 -75.217665 2.5683 BFGS: 146 18:21:57 13.814625 14.2710 BFGS: 147 18:21:57 -75.275966 2.5284 BFGS: 148 18:21:57 12.301931 13.7471 BFGS: 149 18:21:57 -75.283473 2.5231 BFGS: 150 18:21:57 -75.289791 2.5187 BFGS: 151 18:21:57 14.221277 14.4111 BFGS: 152 18:21:57 12.421190 13.7886 BFGS: 153 18:21:57 -74.954116 2.7371 BFGS: 154 18:21:57 -75.021603 2.6956 BFGS: 155 18:21:57 12.765241 13.9080 BFGS: 156 18:21:57 -75.086748 2.6544 BFGS: 157 18:21:57 -75.139855 2.6201 BFGS: 158 18:21:57 13.388799 14.1239 BFGS: 159 18:21:57 -75.200879 2.5796 BFGS: 160 18:21:57 -75.250954 2.5456 BFGS: 161 18:21:57 14.000833 14.3352 BFGS: 162 18:21:57 -75.308087 2.5059 BFGS: 163 18:21:57 12.475282 13.8073 BFGS: 164 18:21:57 12.254397 13.7306 BFGS: 165 18:21:57 -74.920814 2.7573 BFGS: 166 18:21:57 -74.989456 2.7155 BFGS: 167 18:21:57 12.600326 13.8508 BFGS: 168 18:21:57 -75.055717 2.6742 BFGS: 169 18:21:57 -75.109640 2.6397 BFGS: 170 18:21:57 13.226851 14.0679 BFGS: 171 18:21:57 -75.171719 2.5991 BFGS: 172 18:21:57 -75.222573 2.5650 BFGS: 173 18:21:57 13.841924 14.2804 BFGS: 174 18:21:57 -75.280702 2.5251 BFGS: 175 18:21:57 12.327348 13.7559 BFGS: 176 18:21:57 -75.288177 2.5199 BFGS: 177 18:21:57 -75.294469 2.5155 BFGS: 178 18:21:57 14.248073 14.4204 BFGS: 179 18:21:57 12.446320 13.7973 BFGS: 180 18:21:57 -74.959100 2.7341 BFGS: 181 18:21:57 -75.026415 2.6926 BFGS: 182 18:21:57 12.790087 13.9166 BFGS: 183 18:21:57 -75.091392 2.6515 BFGS: 184 18:21:57 -75.144377 2.6171 BFGS: 185 18:21:57 13.413195 14.1323 BFGS: 186 18:21:57 -75.205242 2.5767 BFGS: 187 18:21:57 -75.255200 2.5427 BFGS: 188 18:21:57 14.024768 14.3434 BFGS: 189 18:21:57 12.236888 13.7245 BFGS: 190 18:21:57 -74.917296 2.7594 BFGS: 191 18:21:57 -74.986060 2.7176 BFGS: 192 18:21:57 12.583014 13.8448 BFGS: 193 18:21:57 -75.052439 2.6762 BFGS: 194 18:21:57 -75.106448 2.6418 BFGS: 195 18:21:57 13.209848 14.0620 BFGS: 196 18:21:57 -75.168638 2.6011 BFGS: 197 18:21:57 -75.219575 2.5670 BFGS: 198 18:21:57 13.825239 14.2746 BFGS: 199 18:21:57 -75.277809 2.5271 BFGS: 200 18:21:57 12.311813 13.7505 BFGS: 201 18:21:57 -75.285303 2.5219 BFGS: 202 18:21:57 -75.291611 2.5175 BFGS: 203 18:21:57 14.231696 14.4147 BFGS: 204 18:21:57 12.430961 13.7919 BFGS: 205 18:21:57 -74.956054 2.7360 BFGS: 206 18:21:57 -75.023475 2.6944 BFGS: 207 18:21:57 12.774901 13.9113 BFGS: 208 18:21:57 -75.088554 2.6533 BFGS: 209 18:21:57 -75.141614 2.6189 BFGS: 210 18:21:57 13.398284 14.1272 BFGS: 211 18:21:57 -75.202576 2.5785 BFGS: 212 18:21:57 -75.252606 2.5445 BFGS: 213 18:21:57 14.010139 14.3384 BFGS: 214 18:21:57 12.223168 13.7197 BFGS: 215 18:21:57 -74.914536 2.7610 BFGS: 216 18:21:57 -74.983395 2.7193 BFGS: 217 18:21:57 12.569448 13.8400 BFGS: 218 18:21:57 -75.049867 2.6779 BFGS: 219 18:21:57 -75.103944 2.6434 BFGS: 220 18:21:57 13.196524 14.0574 BFGS: 221 18:21:57 -75.166221 2.6027 BFGS: 222 18:21:57 -75.217222 2.5686 BFGS: 223 18:21:57 13.812163 14.2701 BFGS: 224 18:21:57 -75.275539 2.5287 BFGS: 225 18:21:57 12.299639 13.7463 BFGS: 226 18:21:57 -75.283048 2.5234 BFGS: 227 18:21:57 -75.289368 2.5190 BFGS: 228 18:21:57 14.218861 14.4103 BFGS: 229 18:21:57 12.418924 13.7878 BFGS: 230 18:21:57 -74.953666 2.7374 BFGS: 231 18:21:57 -75.021169 2.6959 BFGS: 232 18:21:57 12.763001 13.9072 BFGS: 233 18:21:57 -75.086329 2.6547 BFGS: 234 18:21:57 -75.139447 2.6203 BFGS: 235 18:21:57 13.386599 14.1231 BFGS: 236 18:21:57 -75.200485 2.5799 BFGS: 237 18:21:57 -75.250570 2.5459 BFGS: 238 18:21:57 13.998674 14.3344 BFGS: 239 18:21:57 -75.307718 2.5062 BFGS: 240 18:21:57 12.473273 13.8066 BFGS: 241 18:21:57 12.252380 13.7299 BFGS: 242 18:21:57 -74.920409 2.7575 BFGS: 243 18:21:57 -74.989065 2.7158 BFGS: 244 18:21:57 12.598332 13.8501 BFGS: 245 18:21:57 -75.055340 2.6744 BFGS: 246 18:21:57 -75.109273 2.6399 BFGS: 247 18:21:57 13.224892 14.0672 BFGS: 248 18:21:57 -75.171364 2.5993 BFGS: 249 18:21:57 -75.222228 2.5652 BFGS: 250 18:21:57 13.840002 14.2797 BFGS: 251 18:21:57 -75.280369 2.5253 BFGS: 252 18:21:57 12.325558 13.7553 BFGS: 253 18:21:57 -75.287846 2.5201 BFGS: 254 18:21:57 -75.294140 2.5157 BFGS: 255 18:21:57 14.246186 14.4197 BFGS: 256 18:21:57 12.444551 13.7967 BFGS: 257 18:21:57 -74.958749 2.7343 BFGS: 258 18:21:57 -75.026076 2.6928 BFGS: 259 18:21:57 12.788337 13.9160 BFGS: 260 18:21:57 -75.091065 2.6517 BFGS: 261 18:21:57 -75.144059 2.6173 BFGS: 262 18:21:57 13.411477 14.1317 BFGS: 263 18:21:57 -75.204935 2.5769 BFGS: 264 18:21:57 -75.254902 2.5429 BFGS: 265 18:21:57 14.023083 14.3429 BFGS: 266 18:21:57 12.235308 13.7239 BFGS: 267 18:21:57 -74.916978 2.7596 BFGS: 268 18:21:57 -74.985753 2.7178 BFGS: 269 18:21:57 12.581452 13.8442 BFGS: 270 18:21:57 -75.052143 2.6764 BFGS: 271 18:21:57 -75.106160 2.6420 BFGS: 272 18:21:57 13.208313 14.0615 BFGS: 273 18:21:57 -75.168359 2.6013 BFGS: 274 18:21:57 -75.219304 2.5672 BFGS: 275 18:21:57 13.823733 14.2741 BFGS: 276 18:21:57 -75.277547 2.5273 BFGS: 277 18:21:57 12.310411 13.7501 BFGS: 278 18:21:57 -75.285043 2.5221 BFGS: 279 18:21:57 -75.291353 2.5177 BFGS: 280 18:21:57 14.230217 14.4142 BFGS: 281 18:21:58 12.429574 13.7915 BFGS: 282 18:21:58 -74.955779 2.7361 BFGS: 283 18:21:58 -75.023210 2.6946 BFGS: 284 18:21:58 12.773530 13.9109 BFGS: 285 18:21:58 -75.088298 2.6534 BFGS: 286 18:21:58 -75.141365 2.6191 BFGS: 287 18:21:58 13.396938 14.1267 BFGS: 288 18:21:58 -75.202335 2.5786 BFGS: 289 18:21:58 -75.252371 2.5447 BFGS: 290 18:21:58 14.008819 14.3379 BFGS: 291 18:21:58 12.221930 13.7193 BFGS: 292 18:21:58 -74.914287 2.7612 BFGS: 293 18:21:58 -74.983155 2.7194 BFGS: 294 18:21:58 12.568223 13.8396 BFGS: 295 18:21:58 -75.049635 2.6780 BFGS: 296 18:21:58 -75.103718 2.6435 BFGS: 297 18:21:58 13.195321 14.0570 BFGS: 298 18:21:58 -75.166002 2.6029 BFGS: 299 18:21:58 -75.217010 2.5687 BFGS: 300 18:21:58 13.810982 14.2697 BFGS: 301 18:21:58 -75.275333 2.5288 BFGS: 302 18:21:58 12.298540 13.7459 BFGS: 303 18:21:58 -75.282845 2.5236 BFGS: 304 18:21:58 -75.289166 2.5192 BFGS: 305 18:21:58 14.217703 14.4099 BFGS: 306 18:21:58 12.417837 13.7874 BFGS: 307 18:21:58 -74.953450 2.7376 BFGS: 308 18:21:58 -75.020961 2.6960 BFGS: 309 18:21:58 12.761926 13.9068 BFGS: 310 18:21:58 -75.086128 2.6548 BFGS: 311 18:21:58 -75.139251 2.6205 BFGS: 312 18:21:58 13.385544 14.1228 BFGS: 313 18:21:58 -75.200296 2.5800 BFGS: 314 18:21:58 -75.250387 2.5460 BFGS: 315 18:21:58 13.997639 14.3341 BFGS: 316 18:21:58 -75.307540 2.5063 BFGS: 317 18:21:58 12.472310 13.8063 BFGS: 318 18:21:58 12.251413 13.7295 BFGS: 319 18:21:58 -74.920215 2.7576 BFGS: 320 18:21:58 -74.988877 2.7159 BFGS: 321 18:21:58 12.597376 13.8497 BFGS: 322 18:21:58 -75.055159 2.6745 BFGS: 323 18:21:58 -75.109097 2.6401 BFGS: 324 18:21:58 13.223953 14.0669 BFGS: 325 18:21:58 -75.171194 2.5994 BFGS: 326 18:21:58 -75.222063 2.5653 BFGS: 327 18:21:58 13.839081 14.2794 BFGS: 328 18:21:58 -75.280209 2.5254 BFGS: 329 18:21:58 12.324700 13.7550 BFGS: 330 18:21:58 -75.287687 2.5202 BFGS: 331 18:21:58 -75.293983 2.5158 BFGS: 332 18:21:58 14.245282 14.4194 BFGS: 333 18:21:58 12.443702 13.7964 BFGS: 334 18:21:58 -74.958581 2.7344 BFGS: 335 18:21:58 -75.025914 2.6929 BFGS: 336 18:21:58 12.787499 13.9157 BFGS: 337 18:21:58 -75.090908 2.6518 BFGS: 338 18:21:58 -75.143906 2.6174 BFGS: 339 18:21:58 13.410653 14.1315 BFGS: 340 18:21:58 -75.204788 2.5770 BFGS: 341 18:21:58 -75.254758 2.5430 BFGS: 342 18:21:58 14.022275 14.3426 BFGS: 343 18:21:58 12.234550 13.7237 BFGS: 344 18:21:58 -74.916826 2.7596 BFGS: 345 18:21:58 -74.985606 2.7179 BFGS: 346 18:21:58 12.580702 13.8439 BFGS: 347 18:21:58 -75.052001 2.6765 BFGS: 348 18:21:58 -75.106021 2.6420 BFGS: 349 18:21:58 13.207577 14.0612 BFGS: 350 18:21:58 -75.168226 2.6014 BFGS: 351 18:21:58 -75.219174 2.5673 BFGS: 352 18:21:58 13.823010 14.2739 BFGS: 353 18:21:58 -75.277422 2.5274 BFGS: 354 18:21:58 12.309739 13.7498 BFGS: 355 18:21:58 -75.284919 2.5221 BFGS: 356 18:21:58 -75.291229 2.5177 BFGS: 357 18:21:58 14.229508 14.4140 BFGS: 358 18:21:58 12.428909 13.7912 BFGS: 359 18:21:58 -74.955648 2.7362 BFGS: 360 18:21:58 -75.023082 2.6947 BFGS: 361 18:21:58 12.772873 13.9106 BFGS: 362 18:21:58 -75.088175 2.6535 BFGS: 363 18:21:58 -75.141245 2.6191 BFGS: 364 18:21:58 13.396293 14.1265 BFGS: 365 18:21:58 -75.202220 2.5787 BFGS: 366 18:21:58 -75.252259 2.5447 BFGS: 367 18:21:58 14.008185 14.3377 BFGS: 368 18:21:58 12.221336 13.7191 BFGS: 369 18:21:58 -74.914167 2.7612 BFGS: 370 18:21:58 -74.983039 2.7195 BFGS: 371 18:21:58 12.567636 13.8394 BFGS: 372 18:21:58 -75.049523 2.6781 BFGS: 373 18:21:58 -75.103609 2.6436 BFGS: 374 18:21:58 13.194744 14.0568 BFGS: 375 18:21:58 -75.165898 2.6029 BFGS: 376 18:21:58 -75.216908 2.5688 BFGS: 377 18:21:58 13.810416 14.2695 BFGS: 378 18:21:58 -75.275235 2.5289 BFGS: 379 18:21:58 12.298013 13.7457 BFGS: 380 18:21:58 -75.282747 2.5237 BFGS: 381 18:21:58 -75.289069 2.5192 BFGS: 382 18:21:58 14.217147 14.4097 BFGS: 383 18:21:58 12.417316 13.7872 BFGS: 384 18:21:58 -74.953347 2.7376 BFGS: 385 18:21:58 -75.020861 2.6961 BFGS: 386 18:21:58 12.761411 13.9067 BFGS: 387 18:21:58 -75.086031 2.6549 BFGS: 388 18:21:58 -75.139158 2.6205 BFGS: 389 18:21:58 13.385038 14.1226 BFGS: 390 18:21:58 -75.200205 2.5801 BFGS: 391 18:21:58 -75.250298 2.5461 BFGS: 392 18:21:58 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18:22:08 13.409895 14.1312 BFGS: 1880 18:22:08 -75.204652 2.5771 BFGS: 1881 18:22:08 -75.254626 2.5431 BFGS: 1882 18:22:09 14.021530 14.3423 BFGS: 1883 18:22:09 12.233852 13.7234 BFGS: 1884 18:22:09 -74.916685 2.7597 BFGS: 1885 18:22:09 -74.985470 2.7180 BFGS: 1886 18:22:09 12.580012 13.8437 BFGS: 1887 18:22:09 -75.051870 2.6766 BFGS: 1888 18:22:09 -75.105894 2.6421 BFGS: 1889 18:22:09 13.206899 14.0610 BFGS: 1890 18:22:09 -75.168103 2.6015 BFGS: 1891 18:22:09 -75.219054 2.5674 BFGS: 1892 18:22:09 13.822345 14.2736 BFGS: 1893 18:22:09 -75.277306 2.5274 BFGS: 1894 18:22:09 12.309119 13.7496 BFGS: 1895 18:22:09 -75.284804 2.5222 BFGS: 1896 18:22:09 -75.291115 2.5178 BFGS: 1897 18:22:09 14.228855 14.4137 BFGS: 1898 18:22:09 12.428297 13.7910 BFGS: 1899 18:22:09 -74.955526 2.7363 BFGS: 1900 18:22:09 -75.022965 2.6947 BFGS: 1901 18:22:09 12.772268 13.9104 BFGS: 1902 18:22:09 -75.088062 2.6536 BFGS: 1903 18:22:09 -75.141135 2.6192 BFGS: 1904 18:22:09 13.395698 14.1263 BFGS: 1905 18:22:09 -75.202113 2.5788 BFGS: 1906 18:22:09 -75.252156 2.5448 BFGS: 1907 18:22:09 14.007602 14.3375 BFGS: 1908 18:22:09 12.220788 13.7189 BFGS: 1909 18:22:09 -74.914057 2.7613 BFGS: 1910 18:22:09 -74.982933 2.7195 BFGS: 1911 18:22:09 12.567095 13.8392 BFGS: 1912 18:22:09 -75.049421 2.6782 BFGS: 1913 18:22:09 -75.103509 2.6437 BFGS: 1914 18:22:09 13.194213 14.0566 BFGS: 1915 18:22:09 -75.165801 2.6030 BFGS: 1916 18:22:09 -75.216814 2.5689 BFGS: 1917 18:22:09 13.809895 14.2693 BFGS: 1918 18:22:09 -75.275145 2.5289 BFGS: 1919 18:22:09 12.297528 13.7456 BFGS: 1920 18:22:09 -75.282657 2.5237 BFGS: 1921 18:22:09 -75.288979 2.5193 BFGS: 1922 18:22:09 14.216635 14.4095 BFGS: 1923 18:22:09 12.416836 13.7870 BFGS: 1924 18:22:09 -74.953251 2.7377 BFGS: 1925 18:22:09 -75.020769 2.6961 BFGS: 1926 18:22:09 12.760937 13.9065 BFGS: 1927 18:22:09 -75.085942 2.6549 BFGS: 1928 18:22:09 -75.139071 2.6206 BFGS: 1929 18:22:09 13.384572 14.1224 BFGS: 1930 18:22:09 -75.200122 2.5801 BFGS: 1931 18:22:09 -75.250217 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1958 18:22:09 -75.254626 2.5431 BFGS: 1959 18:22:09 14.021530 14.3423 BFGS: 1960 18:22:09 12.233852 13.7234 BFGS: 1961 18:22:09 -74.916685 2.7597 BFGS: 1962 18:22:09 -74.985470 2.7180 BFGS: 1963 18:22:09 12.580012 13.8437 BFGS: 1964 18:22:09 -75.051870 2.6766 BFGS: 1965 18:22:09 -75.105894 2.6421 BFGS: 1966 18:22:09 13.206899 14.0610 BFGS: 1967 18:22:09 -75.168103 2.6015 BFGS: 1968 18:22:09 -75.219054 2.5674 BFGS: 1969 18:22:09 13.822345 14.2736 BFGS: 1970 18:22:09 -75.277306 2.5274 BFGS: 1971 18:22:09 12.309119 13.7496 BFGS: 1972 18:22:09 -75.284804 2.5222 BFGS: 1973 18:22:09 -75.291115 2.5178 BFGS: 1974 18:22:09 14.228855 14.4137 BFGS: 1975 18:22:09 12.428297 13.7910 BFGS: 1976 18:22:09 -74.955526 2.7363 BFGS: 1977 18:22:09 -75.022965 2.6947 BFGS: 1978 18:22:09 12.772268 13.9104 BFGS: 1979 18:22:09 -75.088062 2.6536 BFGS: 1980 18:22:09 -75.141135 2.6192 BFGS: 1981 18:22:09 13.395698 14.1263 BFGS: 1982 18:22:09 -75.202113 2.5788 BFGS: 1983 18:22:09 -75.252156 2.5448 BFGS: 1984 18:22:09 14.007602 14.3375 BFGS: 1985 18:22:09 12.220788 13.7189 BFGS: 1986 18:22:09 -74.914057 2.7613 BFGS: 1987 18:22:09 -74.982933 2.7195 BFGS: 1988 18:22:09 12.567095 13.8392 BFGS: 1989 18:22:09 -75.049421 2.6782 BFGS: 1990 18:22:09 -75.103509 2.6437 BFGS: 1991 18:22:09 13.194213 14.0566 BFGS: 1992 18:22:09 -75.165801 2.6030 BFGS: 1993 18:22:09 -75.216814 2.5689 BFGS: 1994 18:22:09 13.809895 14.2693 BFGS: 1995 18:22:09 -75.275145 2.5289 BFGS: 1996 18:22:09 12.297528 13.7456 BFGS: 1997 18:22:09 -75.282657 2.5237 BFGS: 1998 18:22:09 -75.288979 2.5193 BFGS: 1999 18:22:09 14.216635 14.4095 BFGS: 2000 18:22:09 12.416836 13.7870 BFGS: 2001 18:22:09 -74.953251 2.7377 BFGS: 2002 18:22:09 -75.020769 2.6961 BFGS: 2003 18:22:09 12.760937 13.9065 BFGS: 2004 18:22:09 -75.085942 2.6549 BFGS: 2005 18:22:09 -75.139071 2.6206 BFGS: 2006 18:22:09 13.384572 14.1224 BFGS: 2007 18:22:09 -75.200122 2.5801 BFGS: 2008 18:22:09 -75.250217 2.5461 BFGS: 2009 18:22:09 13.996686 14.3338 BFGS: 2010 18:22:09 -75.307377 2.5064 BFGS: 2011 18:22:09 12.471422 13.8060 BFGS: 2012 18:22:09 12.250522 13.7292 BFGS: 2013 18:22:09 -74.920036 2.7577 BFGS: 2014 18:22:09 -74.988704 2.7160 BFGS: 2015 18:22:09 12.596495 13.8494 BFGS: 2016 18:22:09 -75.054992 2.6746 BFGS: 2017 18:22:09 -75.108934 2.6402 BFGS: 2018 18:22:09 13.223088 14.0666 BFGS: 2019 18:22:09 -75.171037 2.5995 BFGS: 2020 18:22:09 -75.221910 2.5654 BFGS: 2021 18:22:09 13.838231 14.2791 BFGS: 2022 18:22:09 -75.280062 2.5255 BFGS: 2023 18:22:09 12.323910 13.7547 BFGS: 2024 18:22:09 -75.287541 2.5203 BFGS: 2025 18:22:09 -75.293837 2.5159 BFGS: 2026 18:22:09 14.244448 14.4191 BFGS: 2027 18:22:09 12.442921 13.7961 BFGS: 2028 18:22:09 -74.958426 2.7345 BFGS: 2029 18:22:10 -75.025764 2.6930 BFGS: 2030 18:22:10 12.786726 13.9154 BFGS: 2031 18:22:10 -75.090764 2.6519 BFGS: 2032 18:22:10 -75.143766 2.6175 BFGS: 2033 18:22:10 13.409895 14.1312 BFGS: 2034 18:22:10 -75.204652 2.5771 BFGS: 2035 18:22:10 -75.254626 2.5431 BFGS: 2036 18:22:10 14.021530 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18:22:10 12.250522 13.7292 BFGS: 2090 18:22:10 -74.920036 2.7577 BFGS: 2091 18:22:10 -74.988704 2.7160 BFGS: 2092 18:22:10 12.596495 13.8494 BFGS: 2093 18:22:10 -75.054992 2.6746 BFGS: 2094 18:22:10 -75.108934 2.6402 BFGS: 2095 18:22:10 13.223088 14.0666 BFGS: 2096 18:22:10 -75.171037 2.5995 BFGS: 2097 18:22:10 -75.221910 2.5654 BFGS: 2098 18:22:10 13.838231 14.2791 BFGS: 2099 18:22:10 -75.280062 2.5255 BFGS: 2100 18:22:10 12.323910 13.7547 BFGS: 2101 18:22:10 -75.287541 2.5203 BFGS: 2102 18:22:10 -75.293837 2.5159 BFGS: 2103 18:22:10 14.244448 14.4191 BFGS: 2104 18:22:10 12.442921 13.7961 BFGS: 2105 18:22:10 -74.958426 2.7345 BFGS: 2106 18:22:10 -75.025764 2.6930 BFGS: 2107 18:22:10 12.786726 13.9154 BFGS: 2108 18:22:10 -75.090764 2.6519 BFGS: 2109 18:22:10 -75.143766 2.6175 BFGS: 2110 18:22:10 13.409895 14.1312 BFGS: 2111 18:22:10 -75.204652 2.5771 BFGS: 2112 18:22:10 -75.254626 2.5431 BFGS: 2113 18:22:10 14.021530 14.3423 BFGS: 2114 18:22:10 12.233852 13.7234 BFGS: 2115 18:22:10 -74.916685 2.7597 BFGS: 2116 18:22:10 -74.985470 2.7180 BFGS: 2117 18:22:10 12.580012 13.8437 BFGS: 2118 18:22:10 -75.051870 2.6766 BFGS: 2119 18:22:10 -75.105894 2.6421 BFGS: 2120 18:22:10 13.206899 14.0610 BFGS: 2121 18:22:10 -75.168103 2.6015 BFGS: 2122 18:22:10 -75.219054 2.5674 BFGS: 2123 18:22:10 13.822345 14.2736 BFGS: 2124 18:22:10 -75.277306 2.5274 BFGS: 2125 18:22:10 12.309119 13.7496 BFGS: 2126 18:22:10 -75.284804 2.5222 BFGS: 2127 18:22:10 -75.291115 2.5178 BFGS: 2128 18:22:10 14.228855 14.4137 BFGS: 2129 18:22:10 12.428297 13.7910 BFGS: 2130 18:22:10 -74.955526 2.7363 BFGS: 2131 18:22:10 -75.022965 2.6947 BFGS: 2132 18:22:10 12.772268 13.9104 BFGS: 2133 18:22:10 -75.088062 2.6536 BFGS: 2134 18:22:10 -75.141135 2.6192 BFGS: 2135 18:22:10 13.395698 14.1263 BFGS: 2136 18:22:10 -75.202113 2.5788 BFGS: 2137 18:22:10 -75.252156 2.5448 BFGS: 2138 18:22:10 14.007602 14.3375 BFGS: 2139 18:22:10 12.220788 13.7189 BFGS: 2140 18:22:10 -74.914057 2.7613 BFGS: 2141 18:22:10 -74.982933 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18:22:54 -75.022965 2.6947 BFGS: 8600 18:22:54 12.772268 13.9104 BFGS: 8601 18:22:54 -75.088062 2.6536 BFGS: 8602 18:22:54 -75.141135 2.6192 BFGS: 8603 18:22:54 13.395698 14.1263 BFGS: 8604 18:22:54 -75.202113 2.5788 BFGS: 8605 18:22:54 -75.252156 2.5448 BFGS: 8606 18:22:54 14.007602 14.3375 BFGS: 8607 18:22:54 12.220788 13.7189 BFGS: 8608 18:22:54 -74.914057 2.7613 BFGS: 8609 18:22:54 -74.982933 2.7195 BFGS: 8610 18:22:54 12.567095 13.8392 BFGS: 8611 18:22:54 -75.049421 2.6782 BFGS: 8612 18:22:54 -75.103509 2.6437 BFGS: 8613 18:22:54 13.194213 14.0566 BFGS: 8614 18:22:54 -75.165801 2.6030 BFGS: 8615 18:22:54 -75.216814 2.5689 BFGS: 8616 18:22:54 13.809895 14.2693 BFGS: 8617 18:22:54 -75.275145 2.5289 BFGS: 8618 18:22:54 12.297528 13.7456 BFGS: 8619 18:22:54 -75.282657 2.5237 BFGS: 8620 18:22:54 -75.288979 2.5193 BFGS: 8621 18:22:54 14.216635 14.4095 BFGS: 8622 18:22:54 12.416836 13.7870 BFGS: 8623 18:22:54 -74.953251 2.7377 BFGS: 8624 18:22:54 -75.020769 2.6961 BFGS: 8625 18:22:54 12.760937 13.9065 BFGS: 8626 18:22:54 -75.085942 2.6549 BFGS: 8627 18:22:54 -75.139071 2.6206 BFGS: 8628 18:22:54 13.384572 14.1224 BFGS: 8629 18:22:54 -75.200122 2.5801 BFGS: 8630 18:22:54 -75.250217 2.5461 BFGS: 8631 18:22:54 13.996686 14.3338 BFGS: 8632 18:22:54 -75.307377 2.5064 BFGS: 8633 18:22:54 12.471422 13.8060 BFGS: 8634 18:22:54 12.250522 13.7292 BFGS: 8635 18:22:54 -74.920036 2.7577 BFGS: 8636 18:22:54 -74.988704 2.7160 BFGS: 8637 18:22:54 12.596495 13.8494 BFGS: 8638 18:22:54 -75.054992 2.6746 BFGS: 8639 18:22:54 -75.108934 2.6402 BFGS: 8640 18:22:54 13.223088 14.0666 BFGS: 8641 18:22:54 -75.171037 2.5995 BFGS: 8642 18:22:54 -75.221910 2.5654 BFGS: 8643 18:22:54 13.838231 14.2791 BFGS: 8644 18:22:54 -75.280062 2.5255 BFGS: 8645 18:22:55 12.323910 13.7547 BFGS: 8646 18:22:55 -75.287541 2.5203 BFGS: 8647 18:22:55 -75.293837 2.5159 BFGS: 8648 18:22:55 14.244448 14.4191 BFGS: 8649 18:22:55 12.442921 13.7961 BFGS: 8650 18:22:55 -74.958426 2.7345 BFGS: 8651 18:22:55 -75.025764 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2.6192 BFGS: 9912 18:23:03 13.395698 14.1263 BFGS: 9913 18:23:03 -75.202113 2.5788 BFGS: 9914 18:23:03 -75.252156 2.5448 BFGS: 9915 18:23:03 14.007602 14.3375 BFGS: 9916 18:23:03 12.220788 13.7189 BFGS: 9917 18:23:03 -74.914057 2.7613 BFGS: 9918 18:23:03 -74.982933 2.7195 BFGS: 9919 18:23:03 12.567095 13.8392 BFGS: 9920 18:23:03 -75.049421 2.6782 BFGS: 9921 18:23:03 -75.103509 2.6437 BFGS: 9922 18:23:03 13.194213 14.0566 BFGS: 9923 18:23:03 -75.165801 2.6030 BFGS: 9924 18:23:03 -75.216814 2.5689 BFGS: 9925 18:23:03 13.809895 14.2693 BFGS: 9926 18:23:03 -75.275145 2.5289 BFGS: 9927 18:23:03 12.297528 13.7456 BFGS: 9928 18:23:03 -75.282657 2.5237 BFGS: 9929 18:23:03 -75.288979 2.5193 BFGS: 9930 18:23:03 14.216635 14.4095 BFGS: 9931 18:23:03 12.416836 13.7870 BFGS: 9932 18:23:03 -74.953251 2.7377 BFGS: 9933 18:23:03 -75.020769 2.6961 BFGS: 9934 18:23:03 12.760937 13.9065 BFGS: 9935 18:23:03 -75.085942 2.6549 BFGS: 9936 18:23:03 -75.139071 2.6206 BFGS: 9937 18:23:03 13.384572 14.1224 BFGS: 9938 18:23:03 -75.200122 2.5801 BFGS: 9939 18:23:03 -75.250217 2.5461 BFGS: 9940 18:23:03 13.996686 14.3338 BFGS: 9941 18:23:03 -75.307377 2.5064 BFGS: 9942 18:23:03 12.471422 13.8060 BFGS: 9943 18:23:03 12.250522 13.7292 BFGS: 9944 18:23:03 -74.920036 2.7577 BFGS: 9945 18:23:03 -74.988704 2.7160 BFGS: 9946 18:23:03 12.596495 13.8494 BFGS: 9947 18:23:03 -75.054992 2.6746 BFGS: 9948 18:23:03 -75.108934 2.6402 BFGS: 9949 18:23:03 13.223088 14.0666 BFGS: 9950 18:23:03 -75.171037 2.5995 BFGS: 9951 18:23:03 -75.221910 2.5654 BFGS: 9952 18:23:03 13.838231 14.2791 BFGS: 9953 18:23:03 -75.280062 2.5255 BFGS: 9954 18:23:03 12.323910 13.7547 BFGS: 9955 18:23:03 -75.287541 2.5203 BFGS: 9956 18:23:03 -75.293837 2.5159 BFGS: 9957 18:23:03 14.244448 14.4191 BFGS: 9958 18:23:03 12.442921 13.7961 BFGS: 9959 18:23:03 -74.958426 2.7345 BFGS: 9960 18:23:03 -75.025764 2.6930 BFGS: 9961 18:23:03 12.786726 13.9154 BFGS: 9962 18:23:03 -75.090764 2.6519 BFGS: 9963 18:23:03 -75.143766 2.6175 BFGS: 9964 18:23:03 13.409895 14.1312 BFGS: 9965 18:23:03 -75.204652 2.5771 BFGS: 9966 18:23:03 -75.254626 2.5431 BFGS: 9967 18:23:03 14.021530 14.3423 BFGS: 9968 18:23:03 12.233852 13.7234 BFGS: 9969 18:23:03 -74.916685 2.7597 BFGS: 9970 18:23:04 -74.985470 2.7180 BFGS: 9971 18:23:04 12.580012 13.8437 BFGS: 9972 18:23:04 -75.051870 2.6766 BFGS: 9973 18:23:04 -75.105894 2.6421 BFGS: 9974 18:23:04 13.206899 14.0610 BFGS: 9975 18:23:04 -75.168103 2.6015 BFGS: 9976 18:23:04 -75.219054 2.5674 BFGS: 9977 18:23:04 13.822345 14.2736 BFGS: 9978 18:23:04 -75.277306 2.5274 BFGS: 9979 18:23:04 12.309119 13.7496 BFGS: 9980 18:23:04 -75.284804 2.5222 BFGS: 9981 18:23:04 -75.291115 2.5178 BFGS: 9982 18:23:04 14.228855 14.4137 BFGS: 9983 18:23:04 12.428297 13.7910 BFGS: 9984 18:23:04 -74.955526 2.7363 BFGS: 9985 18:23:04 -75.022965 2.6947 BFGS: 9986 18:23:04 12.772268 13.9104 BFGS: 9987 18:23:04 -75.088062 2.6536 BFGS: 9988 18:23:04 -75.141135 2.6192 BFGS: 9989 18:23:04 13.395698 14.1263 BFGS: 9990 18:23:04 -75.202113 2.5788 BFGS: 9991 18:23:04 -75.252156 2.5448 BFGS: 9992 18:23:04 14.007602 14.3375 BFGS: 9993 18:23:04 12.220788 13.7189 BFGS: 9994 18:23:04 -74.914057 2.7613 BFGS: 9995 18:23:04 -74.982933 2.7195 BFGS: 9996 18:23:04 12.567095 13.8392 BFGS: 9997 18:23:04 -75.049421 2.6782 BFGS: 9998 18:23:04 -75.103509 2.6437 BFGS: 9999 18:23:04 13.194213 14.0566 BFGS: 10000 18:23:04 -75.165801 2.6030 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 5.988493408778579e-29 eV/Angstrom Maximum stress component: 0.30528911399327546 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.125 0.125 0.125] [0.375 0.875 0.625] [0.875 0.625 0.375] [0.625 0.375 0.875] [0.875 0.375 0.125] [0.625 0.625 0.625] [0.375 0.125 0.875] [0.125 0.875 0.375]] cellpar = Cell([[4.066777105768372, -1.313437151520074e-31, -1.012189680944822e-32], [-1.4774287842185042e-31, 4.066777105768372, -2.9980183856831057e-16], [1.5295656555989586e-32, -2.9980183856831027e-16, 4.066777105768372]]) forces = [[ 1.04263948e-29 -1.71099812e-29 1.26134373e-45] [-8.55499058e-30 4.27749529e-29 -3.26159016e-29] [ 3.29500809e-29 -1.73773246e-30 -3.04771540e-29] [-1.71099812e-29 7.21827331e-30 3.42199623e-29] [-5.98849341e-29 1.71099812e-29 -1.95160723e-29] [ 7.28510917e-30 -1.71099812e-29 -8.55499058e-30] [-7.48561676e-30 -1.28324859e-29 9.62436441e-30] [-1.71099812e-29 4.69521944e-30 1.71099812e-29]] stress = [ 3.05289114e-01 3.05289114e-01 3.05289114e-01 -2.37112075e-18 3.67661002e-49 3.91553225e-50] energy per atom = -9.395725145220894 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0