element(s): ['C'] AFLOW prototype label: A_cF16_227_c Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8232'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.125 0.125 0.125]] spacegroup = 227 cell = [[4.8232, 0, 0], [0, 4.8232, 0], [0, 0, 4.8232]] ========================================= Step Time Energy fmax BFGS: 0 16:42:23 80.923295 9.8259 BFGS: 1 16:42:23 79.464618 9.6240 BFGS: 2 16:42:23 78.035824 9.4275 BFGS: 3 16:42:23 76.636114 9.2362 BFGS: 4 16:42:23 75.264711 9.0500 BFGS: 5 16:42:23 73.920862 8.8688 BFGS: 6 16:42:23 72.603839 8.6923 BFGS: 7 16:42:23 71.312930 8.5205 BFGS: 8 16:42:23 70.047450 8.3533 BFGS: 9 16:42:23 68.806730 8.1904 BFGS: 10 16:42:24 67.590123 8.0317 BFGS: 11 16:42:24 66.396999 7.8772 BFGS: 12 16:42:24 65.226748 7.7268 BFGS: 13 16:42:24 64.078777 7.5802 BFGS: 14 16:42:24 62.952512 7.4373 BFGS: 15 16:42:24 61.847393 7.2982 BFGS: 16 16:42:24 60.762879 7.1626 BFGS: 17 16:42:24 59.698441 7.0305 BFGS: 18 16:42:24 58.653570 6.9017 BFGS: 19 16:42:24 57.627767 6.7762 BFGS: 20 16:42:24 56.620551 6.6539 BFGS: 21 16:42:24 55.631453 6.5346 BFGS: 22 16:42:24 54.660017 6.4184 BFGS: 23 16:42:24 53.705801 6.3050 BFGS: 24 16:42:24 52.768375 6.1945 BFGS: 25 16:42:24 51.847321 6.0867 BFGS: 26 16:42:24 50.942234 5.9816 BFGS: 27 16:42:24 50.052719 5.8790 BFGS: 28 16:42:24 49.178394 5.7790 BFGS: 29 16:42:24 48.318884 5.6815 BFGS: 30 16:42:24 47.473829 5.5863 BFGS: 31 16:42:24 46.642875 5.4934 BFGS: 32 16:42:24 45.825682 5.4028 BFGS: 33 16:42:24 45.021915 5.3144 BFGS: 34 16:42:24 44.231251 5.2281 BFGS: 35 16:42:24 43.453375 5.1439 BFGS: 36 16:42:24 42.687982 5.0617 BFGS: 37 16:42:24 41.934773 4.9814 BFGS: 38 16:42:24 41.193459 4.9031 BFGS: 39 16:42:24 40.463757 4.8266 BFGS: 40 16:42:24 39.745395 4.7519 BFGS: 41 16:42:24 39.038105 4.6789 BFGS: 42 16:42:24 38.341627 4.6077 BFGS: 43 16:42:24 37.655709 4.5381 BFGS: 44 16:42:25 36.980106 4.4702 BFGS: 45 16:42:25 36.314577 4.4038 BFGS: 46 16:42:25 35.658890 4.3389 BFGS: 47 16:42:25 35.012818 4.2756 BFGS: 48 16:42:25 34.376141 4.2137 BFGS: 49 16:42:25 33.748643 4.1532 BFGS: 50 16:42:25 33.130115 4.0941 BFGS: 51 16:42:25 32.520354 4.0363 BFGS: 52 16:42:25 31.919160 3.9798 BFGS: 53 16:42:25 31.326340 3.9246 BFGS: 54 16:42:25 30.741707 3.8707 BFGS: 55 16:42:25 30.165076 3.8179 BFGS: 56 16:42:25 29.596269 3.7664 BFGS: 57 16:42:25 29.035111 3.7159 BFGS: 58 16:42:25 28.481433 3.6666 BFGS: 59 16:42:25 27.935070 3.6184 BFGS: 60 16:42:25 27.395859 3.5712 BFGS: 61 16:42:26 26.863645 3.5251 BFGS: 62 16:42:26 26.338273 3.4800 BFGS: 63 16:42:26 25.819595 3.4359 BFGS: 64 16:42:26 25.307465 3.3927 BFGS: 65 16:42:26 24.801741 3.3505 BFGS: 66 16:42:26 24.302284 3.3091 BFGS: 67 16:42:26 23.808960 3.2687 BFGS: 68 16:42:26 23.321636 3.2291 BFGS: 69 16:42:26 22.840186 3.1904 BFGS: 70 16:42:26 22.364482 3.1525 BFGS: 71 16:42:26 21.894404 3.1154 BFGS: 72 16:42:26 21.429832 3.0791 BFGS: 73 16:42:26 20.970650 3.0435 BFGS: 74 16:42:26 20.516744 3.0087 BFGS: 75 16:42:26 20.068003 2.9746 BFGS: 76 16:42:26 19.624320 2.9413 BFGS: 77 16:42:27 19.185589 2.9086 BFGS: 78 16:42:27 18.751708 2.8766 BFGS: 79 16:42:27 18.322576 2.8453 BFGS: 80 16:42:27 17.898094 2.8146 BFGS: 81 16:42:27 17.478168 2.7845 BFGS: 82 16:42:27 17.062703 2.7551 BFGS: 83 16:42:27 16.651610 2.7263 BFGS: 84 16:42:27 16.244797 2.6980 BFGS: 85 16:42:27 15.842180 2.6703 BFGS: 86 16:42:27 15.443672 2.6432 BFGS: 87 16:42:27 15.049192 2.6166 BFGS: 88 16:42:27 14.658657 2.5906 BFGS: 89 16:42:27 14.271989 2.5651 BFGS: 90 16:42:27 13.889111 2.5401 BFGS: 91 16:42:27 13.509948 2.5155 BFGS: 92 16:42:27 13.134425 2.4915 BFGS: 93 16:42:27 12.762471 2.4680 BFGS: 94 16:42:27 12.394015 2.4449 BFGS: 95 16:42:27 12.028989 2.4222 BFGS: 96 16:42:27 11.667326 2.4000 BFGS: 97 16:42:27 11.308960 2.3783 BFGS: 98 16:42:27 10.953828 2.3569 BFGS: 99 16:42:27 10.601866 2.3360 BFGS: 100 16:42:27 10.253013 2.3155 BFGS: 101 16:42:27 9.907211 2.2953 BFGS: 102 16:42:27 9.564399 2.2756 BFGS: 103 16:42:27 9.224523 2.2562 BFGS: 104 16:42:27 8.887525 2.2372 BFGS: 105 16:42:27 8.553351 2.2185 BFGS: 106 16:42:27 8.221949 2.2002 BFGS: 107 16:42:27 7.893265 2.1823 BFGS: 108 16:42:27 7.567250 2.1647 BFGS: 109 16:42:27 7.243854 2.1474 BFGS: 110 16:42:27 6.923027 2.1304 BFGS: 111 16:42:27 6.604724 2.1137 BFGS: 112 16:42:28 6.288896 2.0974 BFGS: 113 16:42:28 5.975500 2.0813 BFGS: 114 16:42:28 5.664490 2.0655 BFGS: 115 16:42:28 5.355824 2.0501 BFGS: 116 16:42:28 5.049459 2.0349 BFGS: 117 16:42:28 4.745354 2.0199 BFGS: 118 16:42:28 4.443469 2.0053 BFGS: 119 16:42:28 4.143763 1.9909 BFGS: 120 16:42:28 3.846199 1.9767 BFGS: 121 16:42:28 3.550739 1.9628 BFGS: 122 16:42:28 3.257345 1.9491 BFGS: 123 16:42:28 2.965983 1.9357 BFGS: 124 16:42:28 2.676616 1.9225 BFGS: 125 16:42:28 2.389210 1.9096 BFGS: 126 16:42:28 2.103732 1.8968 BFGS: 127 16:42:28 1.820149 1.8843 BFGS: 128 16:42:28 1.538429 1.8720 BFGS: 129 16:42:28 1.258540 1.8599 BFGS: 130 16:42:28 0.980452 1.8480 BFGS: 131 16:42:28 0.704134 1.8363 BFGS: 132 16:42:28 0.429559 1.8248 BFGS: 133 16:42:28 0.156696 1.8134 BFGS: 134 16:42:28 -0.114481 1.8023 BFGS: 135 16:42:28 -0.384001 1.7913 BFGS: 136 16:42:28 -0.651889 1.7805 BFGS: 137 16:42:28 -0.918172 1.7699 BFGS: 138 16:42:28 -1.182876 1.7595 BFGS: 139 16:42:28 -1.446024 1.7492 BFGS: 140 16:42:28 -1.707642 1.7391 BFGS: 141 16:42:28 -1.967752 1.7291 BFGS: 142 16:42:28 -2.226379 1.7193 BFGS: 143 16:42:28 -2.483544 1.7096 BFGS: 144 16:42:28 -2.739270 1.7001 BFGS: 145 16:42:28 -2.993577 1.6907 BFGS: 146 16:42:28 -3.246488 1.6815 BFGS: 147 16:42:28 -3.498023 1.6724 BFGS: 148 16:42:28 -3.748202 1.6634 BFGS: 149 16:42:28 -3.997043 1.6545 BFGS: 150 16:42:28 -4.244567 1.6458 BFGS: 151 16:42:28 -4.490792 1.6372 BFGS: 152 16:42:28 -4.735735 1.6287 BFGS: 153 16:42:28 -4.979416 1.6204 BFGS: 154 16:42:28 -5.221850 1.6121 BFGS: 155 16:42:28 -5.463055 1.6040 BFGS: 156 16:42:28 -5.703048 1.5959 BFGS: 157 16:42:28 -5.941844 1.5880 BFGS: 158 16:42:28 -6.179458 1.5802 BFGS: 159 16:42:29 -6.415907 1.5725 BFGS: 160 16:42:29 -6.651205 1.5648 BFGS: 161 16:42:29 -6.885366 1.5573 BFGS: 162 16:42:29 -7.118405 1.5499 BFGS: 163 16:42:29 -7.350336 1.5425 BFGS: 164 16:42:29 -7.581171 1.5353 BFGS: 165 16:42:29 -7.810924 1.5281 BFGS: 166 16:42:29 -8.039607 1.5210 BFGS: 167 16:42:29 -8.267233 1.5140 BFGS: 168 16:42:29 -8.493815 1.5071 BFGS: 169 16:42:29 -8.719363 1.5002 BFGS: 170 16:42:29 -8.943889 1.4935 BFGS: 171 16:42:29 -9.167404 1.4868 BFGS: 172 16:42:29 -9.389920 1.4801 BFGS: 173 16:42:29 -9.611446 1.4736 BFGS: 174 16:42:29 -9.831993 1.4671 BFGS: 175 16:42:29 -10.051571 1.4606 BFGS: 176 16:42:29 -10.270189 1.4543 BFGS: 177 16:42:29 -10.487858 1.4480 BFGS: 178 16:42:29 -10.704585 1.4417 BFGS: 179 16:42:29 -10.920381 1.4356 BFGS: 180 16:42:29 -11.135253 1.4294 BFGS: 181 16:42:29 -11.349210 1.4234 BFGS: 182 16:42:29 -11.562261 1.4173 BFGS: 183 16:42:29 -11.774413 1.4114 BFGS: 184 16:42:29 -11.985673 1.4055 BFGS: 185 16:42:29 -12.196051 1.3996 BFGS: 186 16:42:29 -12.405551 1.3938 BFGS: 187 16:42:29 -12.614183 1.3880 BFGS: 188 16:42:29 -12.821951 1.3823 BFGS: 189 16:42:29 -13.028864 1.3766 BFGS: 190 16:42:29 -13.234927 1.3709 BFGS: 191 16:42:29 -13.440147 1.3653 BFGS: 192 16:42:29 -13.644530 1.3598 BFGS: 193 16:42:29 -13.848081 1.3542 BFGS: 194 16:42:29 -14.050806 1.3488 BFGS: 195 16:42:29 -14.252711 1.3433 BFGS: 196 16:42:29 -14.453801 1.3379 BFGS: 197 16:42:29 -14.654081 1.3325 BFGS: 198 16:42:29 -14.853555 1.3272 BFGS: 199 16:42:29 -15.052230 1.3218 BFGS: 200 16:42:29 -15.250108 1.3165 BFGS: 201 16:42:29 -15.447196 1.3113 BFGS: 202 16:42:29 -15.643496 1.3061 BFGS: 203 16:42:29 -15.839013 1.3008 BFGS: 204 16:42:29 -16.033752 1.2957 BFGS: 205 16:42:29 -16.227716 1.2905 BFGS: 206 16:42:29 -16.420908 1.2854 BFGS: 207 16:42:30 -16.613332 1.2803 BFGS: 208 16:42:30 -16.804993 1.2752 BFGS: 209 16:42:30 -16.995892 1.2701 BFGS: 210 16:42:30 -17.186033 1.2651 BFGS: 211 16:42:30 -17.375420 1.2601 BFGS: 212 16:42:30 -17.564055 1.2551 BFGS: 213 16:42:30 -17.751940 1.2501 BFGS: 214 16:42:30 -17.939080 1.2451 BFGS: 215 16:42:30 -18.125475 1.2402 BFGS: 216 16:42:30 -18.311130 1.2352 BFGS: 217 16:42:30 -18.496045 1.2303 BFGS: 218 16:42:30 -18.680224 1.2254 BFGS: 219 16:42:30 -18.863668 1.2205 BFGS: 220 16:42:30 -19.046379 1.2156 BFGS: 221 16:42:30 -19.228360 1.2108 BFGS: 222 16:42:30 -19.409613 1.2059 BFGS: 223 16:42:30 -19.590139 1.2011 BFGS: 224 16:42:30 -19.769939 1.1963 BFGS: 225 16:42:30 -19.949016 1.1914 BFGS: 226 16:42:30 -20.127371 1.1866 BFGS: 227 16:42:30 -20.305005 1.1818 BFGS: 228 16:42:30 -20.481920 1.1770 BFGS: 229 16:42:30 -20.658117 1.1723 BFGS: 230 16:42:30 -20.833597 1.1675 BFGS: 231 16:42:30 -21.008361 1.1627 BFGS: 232 16:42:30 -21.182411 1.1580 BFGS: 233 16:42:30 -21.355748 1.1532 BFGS: 234 16:42:30 -21.528371 1.1485 BFGS: 235 16:42:30 -21.700283 1.1437 BFGS: 236 16:42:30 -21.871484 1.1390 BFGS: 237 16:42:30 -22.041974 1.1342 BFGS: 238 16:42:30 -22.211755 1.1295 BFGS: 239 16:42:30 -22.380827 1.1248 BFGS: 240 16:42:30 -22.549191 1.1201 BFGS: 241 16:42:30 -22.716847 1.1153 BFGS: 242 16:42:30 -22.883795 1.1106 BFGS: 243 16:42:30 -23.050037 1.1059 BFGS: 244 16:42:30 -23.215572 1.1012 BFGS: 245 16:42:30 -23.380400 1.0965 BFGS: 246 16:42:30 -23.544523 1.0918 BFGS: 247 16:42:30 -23.707940 1.0871 BFGS: 248 16:42:30 -23.870651 1.0824 BFGS: 249 16:42:30 -24.032657 1.0777 BFGS: 250 16:42:30 -24.193958 1.0730 BFGS: 251 16:42:30 -24.354553 1.0683 BFGS: 252 16:42:30 -24.514444 1.0636 BFGS: 253 16:42:30 -24.673629 1.0589 BFGS: 254 16:42:30 -24.832110 1.0542 BFGS: 255 16:42:31 -24.989885 1.0495 BFGS: 256 16:42:31 -25.146955 1.0448 BFGS: 257 16:42:31 -25.303319 1.0401 BFGS: 258 16:42:31 -25.458979 1.0354 BFGS: 259 16:42:31 -25.613933 1.0307 BFGS: 260 16:42:31 -25.768181 1.0260 BFGS: 261 16:42:31 -25.921723 1.0213 BFGS: 262 16:42:31 -26.074559 1.0166 BFGS: 263 16:42:31 -26.226689 1.0118 BFGS: 264 16:42:31 -26.378112 1.0071 BFGS: 265 16:42:31 -26.528828 1.0024 BFGS: 266 16:42:31 -26.678837 0.9977 BFGS: 267 16:42:31 -26.828139 0.9930 BFGS: 268 16:42:31 -26.976733 0.9883 BFGS: 269 16:42:31 -27.124618 0.9835 BFGS: 270 16:42:31 -27.271796 0.9788 BFGS: 271 16:42:31 -27.418264 0.9741 BFGS: 272 16:42:31 -27.564024 0.9694 BFGS: 273 16:42:31 -27.709074 0.9646 BFGS: 274 16:42:31 -27.853414 0.9599 BFGS: 275 16:42:31 -27.997044 0.9552 BFGS: 276 16:42:31 -28.139964 0.9504 BFGS: 277 16:42:31 -28.282172 0.9457 BFGS: 278 16:42:31 -28.423669 0.9409 BFGS: 279 16:42:31 -28.564454 0.9362 BFGS: 280 16:42:31 -28.704527 0.9314 BFGS: 281 16:42:31 -28.843887 0.9267 BFGS: 282 16:42:31 -28.982534 0.9219 BFGS: 283 16:42:31 -29.120468 0.9172 BFGS: 284 16:42:31 -29.257688 0.9124 BFGS: 285 16:42:31 -29.394193 0.9077 BFGS: 286 16:42:31 -29.529984 0.9029 BFGS: 287 16:42:31 -29.665060 0.8981 BFGS: 288 16:42:31 -29.799421 0.8934 BFGS: 289 16:42:31 -29.933065 0.8886 BFGS: 290 16:42:31 -30.065994 0.8838 BFGS: 291 16:42:31 -30.198206 0.8790 BFGS: 292 16:42:31 -30.329700 0.8742 BFGS: 293 16:42:31 -30.460478 0.8695 BFGS: 294 16:42:31 -30.590537 0.8647 BFGS: 295 16:42:31 -30.719879 0.8599 BFGS: 296 16:42:31 -30.848502 0.8551 BFGS: 297 16:42:31 -30.976407 0.8503 BFGS: 298 16:42:31 -31.103592 0.8455 BFGS: 299 16:42:31 -31.230058 0.8407 BFGS: 300 16:42:31 -31.355804 0.8359 BFGS: 301 16:42:31 -31.480830 0.8311 BFGS: 302 16:42:31 -31.605136 0.8263 BFGS: 303 16:42:32 -31.728721 0.8215 BFGS: 304 16:42:32 -31.851585 0.8167 BFGS: 305 16:42:32 -31.973728 0.8119 BFGS: 306 16:42:32 -32.095150 0.8071 BFGS: 307 16:42:32 -32.215850 0.8023 BFGS: 308 16:42:32 -32.335828 0.7974 BFGS: 309 16:42:32 -32.455084 0.7926 BFGS: 310 16:42:32 -32.573619 0.7878 BFGS: 311 16:42:32 -32.691430 0.7830 BFGS: 312 16:42:32 -32.808519 0.7782 BFGS: 313 16:42:32 -32.924886 0.7734 BFGS: 314 16:42:32 -33.040530 0.7685 BFGS: 315 16:42:32 -33.155450 0.7637 BFGS: 316 16:42:32 -33.269648 0.7589 BFGS: 317 16:42:32 -33.383123 0.7541 BFGS: 318 16:42:32 -33.495875 0.7493 BFGS: 319 16:42:32 -33.607903 0.7444 BFGS: 320 16:42:32 -33.719208 0.7396 BFGS: 321 16:42:32 -33.829790 0.7348 BFGS: 322 16:42:32 -33.939649 0.7300 BFGS: 323 16:42:32 -34.048785 0.7252 BFGS: 324 16:42:32 -34.157197 0.7203 BFGS: 325 16:42:32 -34.264886 0.7155 BFGS: 326 16:42:32 -34.371853 0.7107 BFGS: 327 16:42:32 -34.478096 0.7059 BFGS: 328 16:42:32 -34.583617 0.7011 BFGS: 329 16:42:32 -34.688415 0.6962 BFGS: 330 16:42:32 -34.792491 0.6914 BFGS: 331 16:42:32 -34.895844 0.6866 BFGS: 332 16:42:32 -34.998476 0.6818 BFGS: 333 16:42:32 -35.100385 0.6770 BFGS: 334 16:42:32 -35.201573 0.6722 BFGS: 335 16:42:32 -35.302039 0.6674 BFGS: 336 16:42:32 -35.401784 0.6626 BFGS: 337 16:42:32 -35.500809 0.6578 BFGS: 338 16:42:32 -35.599113 0.6530 BFGS: 339 16:42:32 -35.696696 0.6482 BFGS: 340 16:42:32 -35.793560 0.6434 BFGS: 341 16:42:32 -35.889705 0.6386 BFGS: 342 16:42:32 -35.985130 0.6338 BFGS: 343 16:42:32 -36.079837 0.6290 BFGS: 344 16:42:32 -36.173826 0.6242 BFGS: 345 16:42:32 -36.267097 0.6194 BFGS: 346 16:42:32 -36.359650 0.6146 BFGS: 347 16:42:32 -36.451487 0.6099 BFGS: 348 16:42:32 -36.542608 0.6051 BFGS: 349 16:42:32 -36.633013 0.6003 BFGS: 350 16:42:32 -36.722703 0.5955 BFGS: 351 16:42:33 -36.811678 0.5908 BFGS: 352 16:42:33 -36.899939 0.5860 BFGS: 353 16:42:33 -36.987487 0.5813 BFGS: 354 16:42:33 -37.074323 0.5765 BFGS: 355 16:42:33 -37.160446 0.5718 BFGS: 356 16:42:33 -37.245858 0.5670 BFGS: 357 16:42:33 -37.330560 0.5623 BFGS: 358 16:42:33 -37.414551 0.5576 BFGS: 359 16:42:33 -37.497833 0.5529 BFGS: 360 16:42:33 -37.580407 0.5481 BFGS: 361 16:42:33 -37.662274 0.5434 BFGS: 362 16:42:33 -37.743433 0.5387 BFGS: 363 16:42:33 -37.823887 0.5340 BFGS: 364 16:42:33 -37.903635 0.5293 BFGS: 365 16:42:33 -37.982680 0.5246 BFGS: 366 16:42:33 -38.061020 0.5199 BFGS: 367 16:42:33 -38.138659 0.5152 BFGS: 368 16:42:33 -38.215596 0.5106 BFGS: 369 16:42:33 -38.291832 0.5059 BFGS: 370 16:42:33 -38.367368 0.5012 BFGS: 371 16:42:33 -38.442206 0.4966 BFGS: 372 16:42:33 -38.516347 0.4919 BFGS: 373 16:42:33 -38.589790 0.4873 BFGS: 374 16:42:33 -38.662539 0.4827 BFGS: 375 16:42:33 -38.734592 0.4780 BFGS: 376 16:42:33 -38.805953 0.4734 BFGS: 377 16:42:33 -38.876620 0.4688 BFGS: 378 16:42:33 -38.946597 0.4642 BFGS: 379 16:42:33 -39.015884 0.4596 BFGS: 380 16:42:33 -39.084482 0.4550 BFGS: 381 16:42:33 -39.152392 0.4504 BFGS: 382 16:42:33 -39.219615 0.4459 BFGS: 383 16:42:33 -39.286154 0.4413 BFGS: 384 16:42:33 -39.352008 0.4368 BFGS: 385 16:42:33 -39.417179 0.4322 BFGS: 386 16:42:33 -39.481669 0.4277 BFGS: 387 16:42:33 -39.545479 0.4231 BFGS: 388 16:42:33 -39.608609 0.4186 BFGS: 389 16:42:33 -39.671062 0.4141 BFGS: 390 16:42:33 -39.732839 0.4096 BFGS: 391 16:42:33 -39.793940 0.4051 BFGS: 392 16:42:33 -39.854368 0.4006 BFGS: 393 16:42:33 -39.914124 0.3961 BFGS: 394 16:42:33 -39.973209 0.3917 BFGS: 395 16:42:33 -40.031625 0.3872 BFGS: 396 16:42:33 -40.089373 0.3828 BFGS: 397 16:42:33 -40.146454 0.3783 BFGS: 398 16:42:33 -40.202870 0.3739 BFGS: 399 16:42:34 -40.258623 0.3695 BFGS: 400 16:42:34 -40.313714 0.3651 BFGS: 401 16:42:34 -40.368144 0.3607 BFGS: 402 16:42:34 -40.421916 0.3563 BFGS: 403 16:42:34 -40.475030 0.3519 BFGS: 404 16:42:34 -40.527488 0.3475 BFGS: 405 16:42:34 -40.579292 0.3432 BFGS: 406 16:42:34 -40.630443 0.3388 BFGS: 407 16:42:34 -40.680944 0.3345 BFGS: 408 16:42:34 -40.730795 0.3302 BFGS: 409 16:42:34 -40.779998 0.3259 BFGS: 410 16:42:34 -40.828555 0.3216 BFGS: 411 16:42:34 -40.876467 0.3173 BFGS: 412 16:42:34 -40.923737 0.3130 BFGS: 413 16:42:34 -40.970366 0.3087 BFGS: 414 16:42:34 -41.016355 0.3045 BFGS: 415 16:42:34 -41.061707 0.3002 BFGS: 416 16:42:34 -41.106423 0.2960 BFGS: 417 16:42:34 -41.150505 0.2918 BFGS: 418 16:42:34 -41.193954 0.2876 BFGS: 419 16:42:34 -41.236773 0.2834 BFGS: 420 16:42:34 -41.278963 0.2792 BFGS: 421 16:42:34 -41.320526 0.2750 BFGS: 422 16:42:34 -41.361464 0.2708 BFGS: 423 16:42:34 -41.401778 0.2667 BFGS: 424 16:42:34 -41.441471 0.2626 BFGS: 425 16:42:34 -41.480544 0.2584 BFGS: 426 16:42:34 -41.519000 0.2543 BFGS: 427 16:42:34 -41.556839 0.2502 BFGS: 428 16:42:34 -41.594065 0.2461 BFGS: 429 16:42:34 -41.630678 0.2421 BFGS: 430 16:42:34 -41.666681 0.2380 BFGS: 431 16:42:34 -41.702076 0.2339 BFGS: 432 16:42:34 -41.736864 0.2299 BFGS: 433 16:42:34 -41.771048 0.2259 BFGS: 434 16:42:34 -41.804629 0.2219 BFGS: 435 16:42:34 -41.837610 0.2179 BFGS: 436 16:42:34 -41.869992 0.2139 BFGS: 437 16:42:34 -41.901778 0.2099 BFGS: 438 16:42:34 -41.932969 0.2060 BFGS: 439 16:42:34 -41.963567 0.2020 BFGS: 440 16:42:34 -41.993575 0.1981 BFGS: 441 16:42:34 -42.022994 0.1942 BFGS: 442 16:42:34 -42.051827 0.1903 BFGS: 443 16:42:34 -42.080075 0.1864 BFGS: 444 16:42:34 -42.107741 0.1825 BFGS: 445 16:42:34 -42.134826 0.1786 BFGS: 446 16:42:34 -42.161333 0.1748 BFGS: 447 16:42:35 -42.187263 0.1710 BFGS: 448 16:42:35 -42.212620 0.1671 BFGS: 449 16:42:35 -42.237404 0.1633 BFGS: 450 16:42:35 -42.261618 0.1595 BFGS: 451 16:42:35 -42.285264 0.1558 BFGS: 452 16:42:35 -42.308344 0.1520 BFGS: 453 16:42:35 -42.330861 0.1482 BFGS: 454 16:42:35 -42.352816 0.1445 BFGS: 455 16:42:35 -42.374211 0.1408 BFGS: 456 16:42:35 -42.395049 0.1371 BFGS: 457 16:42:35 -42.415332 0.1334 BFGS: 458 16:42:35 -42.435062 0.1297 BFGS: 459 16:42:35 -42.454241 0.1260 BFGS: 460 16:42:35 -42.472871 0.1224 BFGS: 461 16:42:35 -42.490955 0.1187 BFGS: 462 16:42:35 -42.508494 0.1151 BFGS: 463 16:42:35 -42.525491 0.1115 BFGS: 464 16:42:35 -42.541948 0.1079 BFGS: 465 16:42:35 -42.557866 0.1043 BFGS: 466 16:42:35 -42.573250 0.1008 BFGS: 467 16:42:35 -42.588099 0.0972 BFGS: 468 16:42:35 -42.602418 0.0937 BFGS: 469 16:42:35 -42.616207 0.0902 BFGS: 470 16:42:35 -42.629470 0.0867 BFGS: 471 16:42:35 -42.642208 0.0832 BFGS: 472 16:42:35 -42.654423 0.0797 BFGS: 473 16:42:35 -42.666118 0.0762 BFGS: 474 16:42:35 -42.677296 0.0728 BFGS: 475 16:42:35 -42.687957 0.0694 BFGS: 476 16:42:35 -42.698105 0.0659 BFGS: 477 16:42:35 -42.707742 0.0625 BFGS: 478 16:42:35 -42.716869 0.0592 BFGS: 479 16:42:35 -42.725490 0.0558 BFGS: 480 16:42:35 -42.733607 0.0524 BFGS: 481 16:42:35 -42.741221 0.0491 BFGS: 482 16:42:35 -42.748335 0.0458 BFGS: 483 16:42:35 -42.754951 0.0425 BFGS: 484 16:42:35 -42.761071 0.0392 BFGS: 485 16:42:35 -42.766699 0.0359 BFGS: 486 16:42:35 -42.771835 0.0326 BFGS: 487 16:42:35 -42.776483 0.0294 BFGS: 488 16:42:35 -42.780644 0.0261 BFGS: 489 16:42:35 -42.784321 0.0229 BFGS: 490 16:42:35 -42.787516 0.0197 BFGS: 491 16:42:35 -42.790231 0.0165 BFGS: 492 16:42:35 -42.792470 0.0133 BFGS: 493 16:42:35 -42.794232 0.0102 BFGS: 494 16:42:35 -42.795523 0.0070 BFGS: 495 16:42:36 -42.796342 0.0039 BFGS: 496 16:42:36 -42.796693 0.0008 BFGS: 497 16:42:36 -42.796708 0.0000 BFGS: 498 16:42:36 -42.796708 0.0000 Minimization converged after 498 steps. Maximum force component: 4.012297413196751e-31 eV/Angstrom Maximum stress component: 3.257629419026697e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.125 0.125 0.125] [0.875 0.375 0.625] [0.375 0.625 0.875] [0.625 0.875 0.375] [0.375 0.875 0.625] [0.875 0.625 0.375] [0.625 0.375 0.875] [0.125 0.625 0.625] [0.875 0.875 0.125] [0.375 0.125 0.375] [0.375 0.375 0.125] [0.875 0.125 0.875] [0.625 0.125 0.625] [0.125 0.875 0.875] [0.125 0.375 0.375] [0.625 0.625 0.125]] cellpar = Cell([[12.302975937430455, -3.798679118077898e-32, -8.826009096534494e-32], [-1.2740120818956476e-31, 12.302975937430455, -1.4408309442941457e-16], [5.939444350293773e-32, -1.4408309442941444e-16, 12.302975937430455]]) forces = [[-8.23539232e-64 1.25186839e-31 9.79379684e-32] [-6.55552530e-32 -5.68672074e-32 -6.16061414e-32] [ 1.89557358e-32 1.27951217e-31 7.10840093e-32] [-4.83766174e-33 2.05353805e-32 -1.91531914e-32] [-2.52743144e-32 1.26371572e-32 5.68672074e-32] [-7.66127656e-32 -1.15708971e-31 -4.01229741e-31] [ 8.21415218e-32 1.89557358e-32 -1.07415836e-31] [-6.95043646e-32 3.15928930e-32 1.01097258e-31] [-5.96315856e-32 1.85608246e-32 4.46249614e-32] [-2.17201139e-32 -1.30715595e-31 1.63888133e-31] [-4.42300502e-32 3.15928930e-32 -9.47786791e-32] [-1.12648409e-31 2.51953322e-31 -2.65330937e-33] [-3.94911163e-33 2.45832199e-32 8.13516995e-32] [ 1.26371572e-32 8.21415218e-32 -1.64283044e-31] [ 8.21415218e-32 8.56957223e-32 1.19658082e-31] [-7.58229432e-32 1.26371572e-31 1.13734415e-31]] stress = [-3.25762942e-11 -3.25762942e-11 -3.25762942e-11 2.36455325e-28 5.61018726e-61 8.70160861e-60] energy per atom = -2.674794266915698 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0