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 15:04:09 80.923295 9.825940 BFGS: 1 15:04:09 79.464618 9.624000 BFGS: 2 15:04:09 78.035824 9.427473 BFGS: 3 15:04:09 76.636114 9.236196 BFGS: 4 15:04:09 75.264711 9.050013 BFGS: 5 15:04:09 73.920862 8.868773 BFGS: 6 15:04:09 72.603839 8.692330 BFGS: 7 15:04:10 71.312930 8.520541 BFGS: 8 15:04:10 70.047450 8.353269 BFGS: 9 15:04:10 68.806730 8.190382 BFGS: 10 15:04:10 67.590123 8.031749 BFGS: 11 15:04:10 66.396999 7.877247 BFGS: 12 15:04:10 65.226748 7.726755 BFGS: 13 15:04:10 64.078777 7.580155 BFGS: 14 15:04:10 62.952512 7.437335 BFGS: 15 15:04:10 61.847393 7.298184 BFGS: 16 15:04:10 60.762879 7.162596 BFGS: 17 15:04:10 59.698441 7.030469 BFGS: 18 15:04:10 58.653570 6.901703 BFGS: 19 15:04:10 57.627767 6.776201 BFGS: 20 15:04:10 56.620551 6.653869 BFGS: 21 15:04:10 55.631453 6.534617 BFGS: 22 15:04:10 54.660017 6.418357 BFGS: 23 15:04:10 53.705801 6.305004 BFGS: 24 15:04:10 52.768375 6.194475 BFGS: 25 15:04:10 51.847321 6.086691 BFGS: 26 15:04:10 50.942234 5.981574 BFGS: 27 15:04:11 50.052719 5.879049 BFGS: 28 15:04:11 49.178394 5.779043 BFGS: 29 15:04:11 48.318884 5.681486 BFGS: 30 15:04:11 47.473829 5.586311 BFGS: 31 15:04:11 46.642875 5.493449 BFGS: 32 15:04:11 45.825682 5.402838 BFGS: 33 15:04:11 45.021915 5.314415 BFGS: 34 15:04:11 44.231251 5.228120 BFGS: 35 15:04:11 43.453375 5.143894 BFGS: 36 15:04:11 42.687982 5.061681 BFGS: 37 15:04:11 41.934773 4.981426 BFGS: 38 15:04:11 41.193459 4.903076 BFGS: 39 15:04:11 40.463757 4.826578 BFGS: 40 15:04:11 39.745395 4.751883 BFGS: 41 15:04:11 39.038105 4.678942 BFGS: 42 15:04:11 38.341627 4.607708 BFGS: 43 15:04:11 37.655709 4.538135 BFGS: 44 15:04:11 36.980106 4.470179 BFGS: 45 15:04:11 36.314577 4.403797 BFGS: 46 15:04:11 35.658890 4.338947 BFGS: 47 15:04:11 35.012818 4.275588 BFGS: 48 15:04:12 34.376141 4.213682 BFGS: 49 15:04:12 33.748643 4.153190 BFGS: 50 15:04:12 33.130115 4.094074 BFGS: 51 15:04:12 32.520354 4.036300 BFGS: 52 15:04:12 31.919160 3.979832 BFGS: 53 15:04:12 31.326340 3.924636 BFGS: 54 15:04:12 30.741707 3.870680 BFGS: 55 15:04:12 30.165076 3.817931 BFGS: 56 15:04:12 29.596269 3.766359 BFGS: 57 15:04:12 29.035111 3.715932 BFGS: 58 15:04:12 28.481433 3.666623 BFGS: 59 15:04:12 27.935070 3.618403 BFGS: 60 15:04:12 27.395859 3.571244 BFGS: 61 15:04:12 26.863645 3.525119 BFGS: 62 15:04:12 26.338273 3.480002 BFGS: 63 15:04:12 25.819595 3.435868 BFGS: 64 15:04:12 25.307465 3.392693 BFGS: 65 15:04:12 24.801741 3.350452 BFGS: 66 15:04:12 24.302284 3.309122 BFGS: 67 15:04:12 23.808960 3.268680 BFGS: 68 15:04:12 23.321636 3.229105 BFGS: 69 15:04:13 22.840186 3.190376 BFGS: 70 15:04:13 22.364482 3.152471 BFGS: 71 15:04:13 21.894404 3.115370 BFGS: 72 15:04:13 21.429832 3.079054 BFGS: 73 15:04:13 20.970650 3.043504 BFGS: 74 15:04:13 20.516744 3.008701 BFGS: 75 15:04:13 20.068003 2.974626 BFGS: 76 15:04:13 19.624320 2.941263 BFGS: 77 15:04:13 19.185589 2.908594 BFGS: 78 15:04:13 18.751708 2.876602 BFGS: 79 15:04:13 18.322576 2.845272 BFGS: 80 15:04:13 17.898094 2.814588 BFGS: 81 15:04:13 17.478168 2.784533 BFGS: 82 15:04:13 17.062703 2.755094 BFGS: 83 15:04:13 16.651610 2.726255 BFGS: 84 15:04:13 16.244797 2.698003 BFGS: 85 15:04:13 15.842180 2.670324 BFGS: 86 15:04:13 15.443672 2.643203 BFGS: 87 15:04:13 15.049192 2.616629 BFGS: 88 15:04:13 14.658657 2.590588 BFGS: 89 15:04:13 14.271989 2.565067 BFGS: 90 15:04:14 13.889111 2.540056 BFGS: 91 15:04:14 13.509948 2.515541 BFGS: 92 15:04:14 13.134425 2.491511 BFGS: 93 15:04:14 12.762471 2.467955 BFGS: 94 15:04:14 12.394015 2.444863 BFGS: 95 15:04:14 12.028989 2.422223 BFGS: 96 15:04:14 11.667326 2.400025 BFGS: 97 15:04:14 11.308960 2.378258 BFGS: 98 15:04:14 10.953828 2.356913 BFGS: 99 15:04:14 10.601866 2.335981 BFGS: 100 15:04:14 10.253013 2.315451 BFGS: 101 15:04:14 9.907211 2.295315 BFGS: 102 15:04:14 9.564399 2.275563 BFGS: 103 15:04:14 9.224523 2.256187 BFGS: 104 15:04:14 8.887525 2.237179 BFGS: 105 15:04:14 8.553351 2.218529 BFGS: 106 15:04:14 8.221949 2.200229 BFGS: 107 15:04:14 7.893265 2.182273 BFGS: 108 15:04:14 7.567250 2.164651 BFGS: 109 15:04:14 7.243854 2.147356 BFGS: 110 15:04:14 6.923027 2.130381 BFGS: 111 15:04:14 6.604724 2.113719 BFGS: 112 15:04:15 6.288896 2.097363 BFGS: 113 15:04:15 5.975500 2.081304 BFGS: 114 15:04:15 5.664490 2.065538 BFGS: 115 15:04:15 5.355824 2.050057 BFGS: 116 15:04:15 5.049459 2.034854 BFGS: 117 15:04:15 4.745354 2.019924 BFGS: 118 15:04:15 4.443469 2.005260 BFGS: 119 15:04:15 4.143763 1.990856 BFGS: 120 15:04:15 3.846199 1.976707 BFGS: 121 15:04:15 3.550739 1.962806 BFGS: 122 15:04:15 3.257345 1.949148 BFGS: 123 15:04:15 2.965983 1.935727 BFGS: 124 15:04:15 2.676616 1.922538 BFGS: 125 15:04:15 2.389210 1.909575 BFGS: 126 15:04:15 2.103732 1.896834 BFGS: 127 15:04:15 1.820149 1.884310 BFGS: 128 15:04:15 1.538429 1.871996 BFGS: 129 15:04:15 1.258540 1.859890 BFGS: 130 15:04:15 0.980452 1.847985 BFGS: 131 15:04:15 0.704134 1.836278 BFGS: 132 15:04:15 0.429559 1.824763 BFGS: 133 15:04:15 0.156696 1.813436 BFGS: 134 15:04:15 -0.114481 1.802294 BFGS: 135 15:04:16 -0.384001 1.791331 BFGS: 136 15:04:16 -0.651889 1.780543 BFGS: 137 15:04:16 -0.918172 1.769927 BFGS: 138 15:04:16 -1.182876 1.759478 BFGS: 139 15:04:16 -1.446024 1.749193 BFGS: 140 15:04:16 -1.707642 1.739068 BFGS: 141 15:04:16 -1.967752 1.729098 BFGS: 142 15:04:16 -2.226379 1.719281 BFGS: 143 15:04:16 -2.483544 1.709612 BFGS: 144 15:04:16 -2.739270 1.700089 BFGS: 145 15:04:16 -2.993577 1.690707 BFGS: 146 15:04:16 -3.246488 1.681463 BFGS: 147 15:04:16 -3.498023 1.672355 BFGS: 148 15:04:16 -3.748202 1.663378 BFGS: 149 15:04:16 -3.997043 1.654530 BFGS: 150 15:04:16 -4.244567 1.645808 BFGS: 151 15:04:16 -4.490792 1.637208 BFGS: 152 15:04:16 -4.735735 1.628728 BFGS: 153 15:04:16 -4.979416 1.620364 BFGS: 154 15:04:16 -5.221850 1.612114 BFGS: 155 15:04:16 -5.463055 1.603974 BFGS: 156 15:04:16 -5.703048 1.595943 BFGS: 157 15:04:17 -5.941844 1.588018 BFGS: 158 15:04:17 -6.179458 1.580195 BFGS: 159 15:04:17 -6.415907 1.572473 BFGS: 160 15:04:17 -6.651205 1.564848 BFGS: 161 15:04:17 -6.885366 1.557319 BFGS: 162 15:04:17 -7.118405 1.549883 BFGS: 163 15:04:17 -7.350336 1.542537 BFGS: 164 15:04:17 -7.581171 1.535279 BFGS: 165 15:04:17 -7.810924 1.528107 BFGS: 166 15:04:17 -8.039607 1.521019 BFGS: 167 15:04:17 -8.267233 1.514012 BFGS: 168 15:04:17 -8.493815 1.507085 BFGS: 169 15:04:17 -8.719363 1.500235 BFGS: 170 15:04:17 -8.943889 1.493460 BFGS: 171 15:04:17 -9.167404 1.486758 BFGS: 172 15:04:17 -9.389920 1.480127 BFGS: 173 15:04:17 -9.611446 1.473566 BFGS: 174 15:04:17 -9.831993 1.467072 BFGS: 175 15:04:17 -10.051571 1.460644 BFGS: 176 15:04:17 -10.270189 1.454279 BFGS: 177 15:04:17 -10.487858 1.447976 BFGS: 178 15:04:17 -10.704585 1.441734 BFGS: 179 15:04:18 -10.920381 1.435550 BFGS: 180 15:04:18 -11.135253 1.429423 BFGS: 181 15:04:18 -11.349210 1.423351 BFGS: 182 15:04:18 -11.562261 1.417333 BFGS: 183 15:04:18 -11.774413 1.411367 BFGS: 184 15:04:18 -11.985673 1.405451 BFGS: 185 15:04:18 -12.196051 1.399585 BFGS: 186 15:04:18 -12.405551 1.393766 BFGS: 187 15:04:18 -12.614183 1.387993 BFGS: 188 15:04:18 -12.821951 1.382265 BFGS: 189 15:04:18 -13.028864 1.376580 BFGS: 190 15:04:18 -13.234927 1.370937 BFGS: 191 15:04:18 -13.440147 1.365335 BFGS: 192 15:04:18 -13.644530 1.359773 BFGS: 193 15:04:18 -13.848081 1.354249 BFGS: 194 15:04:18 -14.050806 1.348761 BFGS: 195 15:04:18 -14.252711 1.343310 BFGS: 196 15:04:18 -14.453801 1.337893 BFGS: 197 15:04:18 -14.654081 1.332509 BFGS: 198 15:04:18 -14.853555 1.327158 BFGS: 199 15:04:18 -15.052230 1.321838 BFGS: 200 15:04:18 -15.250108 1.316548 BFGS: 201 15:04:18 -15.447196 1.311287 BFGS: 202 15:04:19 -15.643496 1.306055 BFGS: 203 15:04:19 -15.839013 1.300849 BFGS: 204 15:04:19 -16.033752 1.295670 BFGS: 205 15:04:19 -16.227716 1.290516 BFGS: 206 15:04:19 -16.420908 1.285386 BFGS: 207 15:04:19 -16.613332 1.280279 BFGS: 208 15:04:19 -16.804993 1.275195 BFGS: 209 15:04:19 -16.995892 1.270132 BFGS: 210 15:04:19 -17.186033 1.265090 BFGS: 211 15:04:19 -17.375420 1.260068 BFGS: 212 15:04:19 -17.564055 1.255065 BFGS: 213 15:04:19 -17.751940 1.250081 BFGS: 214 15:04:19 -17.939080 1.245114 BFGS: 215 15:04:19 -18.125475 1.240163 BFGS: 216 15:04:19 -18.311130 1.235229 BFGS: 217 15:04:19 -18.496045 1.230311 BFGS: 218 15:04:19 -18.680224 1.225407 BFGS: 219 15:04:19 -18.863668 1.220517 BFGS: 220 15:04:19 -19.046379 1.215640 BFGS: 221 15:04:19 -19.228360 1.210777 BFGS: 222 15:04:19 -19.409613 1.205925 BFGS: 223 15:04:19 -19.590139 1.201085 BFGS: 224 15:04:20 -19.769939 1.196256 BFGS: 225 15:04:20 -19.949016 1.191437 BFGS: 226 15:04:20 -20.127371 1.186628 BFGS: 227 15:04:20 -20.305005 1.181829 BFGS: 228 15:04:20 -20.481920 1.177038 BFGS: 229 15:04:20 -20.658117 1.172256 BFGS: 230 15:04:20 -20.833597 1.167481 BFGS: 231 15:04:20 -21.008361 1.162713 BFGS: 232 15:04:20 -21.182411 1.157953 BFGS: 233 15:04:20 -21.355748 1.153199 BFGS: 234 15:04:20 -21.528371 1.148451 BFGS: 235 15:04:20 -21.700283 1.143708 BFGS: 236 15:04:20 -21.871484 1.138971 BFGS: 237 15:04:20 -22.041974 1.134238 BFGS: 238 15:04:20 -22.211755 1.129509 BFGS: 239 15:04:20 -22.380827 1.124785 BFGS: 240 15:04:20 -22.549191 1.120064 BFGS: 241 15:04:20 -22.716847 1.115347 BFGS: 242 15:04:20 -22.883795 1.110632 BFGS: 243 15:04:20 -23.050037 1.105921 BFGS: 244 15:04:20 -23.215572 1.101211 BFGS: 245 15:04:20 -23.380400 1.096504 BFGS: 246 15:04:21 -23.544523 1.091798 BFGS: 247 15:04:21 -23.707940 1.087094 BFGS: 248 15:04:21 -23.870651 1.082391 BFGS: 249 15:04:21 -24.032657 1.077689 BFGS: 250 15:04:21 -24.193958 1.072988 BFGS: 251 15:04:21 -24.354553 1.068287 BFGS: 252 15:04:21 -24.514444 1.063586 BFGS: 253 15:04:21 -24.673629 1.058886 BFGS: 254 15:04:21 -24.832110 1.054185 BFGS: 255 15:04:21 -24.989885 1.049484 BFGS: 256 15:04:21 -25.146955 1.044783 BFGS: 257 15:04:21 -25.303319 1.040080 BFGS: 258 15:04:21 -25.458979 1.035377 BFGS: 259 15:04:21 -25.613933 1.030673 BFGS: 260 15:04:21 -25.768181 1.025968 BFGS: 261 15:04:21 -25.921723 1.021261 BFGS: 262 15:04:21 -26.074559 1.016553 BFGS: 263 15:04:21 -26.226689 1.011843 BFGS: 264 15:04:21 -26.378112 1.007131 BFGS: 265 15:04:21 -26.528828 1.002418 BFGS: 266 15:04:21 -26.678837 0.997703 BFGS: 267 15:04:21 -26.828139 0.992986 BFGS: 268 15:04:22 -26.976733 0.988266 BFGS: 269 15:04:22 -27.124618 0.983545 BFGS: 270 15:04:22 -27.271796 0.978821 BFGS: 271 15:04:22 -27.418264 0.974094 BFGS: 272 15:04:22 -27.564024 0.969366 BFGS: 273 15:04:22 -27.709074 0.964635 BFGS: 274 15:04:22 -27.853414 0.959901 BFGS: 275 15:04:22 -27.997044 0.955165 BFGS: 276 15:04:22 -28.139964 0.950426 BFGS: 277 15:04:22 -28.282172 0.945684 BFGS: 278 15:04:22 -28.423669 0.940940 BFGS: 279 15:04:22 -28.564454 0.936193 BFGS: 280 15:04:22 -28.704527 0.931444 BFGS: 281 15:04:22 -28.843887 0.926692 BFGS: 282 15:04:22 -28.982534 0.921937 BFGS: 283 15:04:22 -29.120468 0.917179 BFGS: 284 15:04:22 -29.257688 0.912419 BFGS: 285 15:04:22 -29.394193 0.907656 BFGS: 286 15:04:22 -29.529984 0.902890 BFGS: 287 15:04:22 -29.665060 0.898122 BFGS: 288 15:04:22 -29.799421 0.893351 BFGS: 289 15:04:22 -29.933065 0.888577 BFGS: 290 15:04:22 -30.065994 0.883801 BFGS: 291 15:04:23 -30.198206 0.879022 BFGS: 292 15:04:23 -30.329700 0.874241 BFGS: 293 15:04:23 -30.460478 0.869457 BFGS: 294 15:04:23 -30.590537 0.864671 BFGS: 295 15:04:23 -30.719879 0.859883 BFGS: 296 15:04:23 -30.848502 0.855092 BFGS: 297 15:04:23 -30.976407 0.850299 BFGS: 298 15:04:23 -31.103592 0.845504 BFGS: 299 15:04:23 -31.230058 0.840707 BFGS: 300 15:04:23 -31.355804 0.835908 BFGS: 301 15:04:23 -31.480830 0.831106 BFGS: 302 15:04:23 -31.605136 0.826303 BFGS: 303 15:04:23 -31.728721 0.821498 BFGS: 304 15:04:23 -31.851585 0.816691 BFGS: 305 15:04:23 -31.973728 0.811883 BFGS: 306 15:04:23 -32.095150 0.807073 BFGS: 307 15:04:23 -32.215850 0.802262 BFGS: 308 15:04:23 -32.335828 0.797449 BFGS: 309 15:04:23 -32.455084 0.792635 BFGS: 310 15:04:23 -32.573619 0.787820 BFGS: 311 15:04:23 -32.691430 0.783003 BFGS: 312 15:04:23 -32.808519 0.778186 BFGS: 313 15:04:24 -32.924886 0.773368 BFGS: 314 15:04:24 -33.040530 0.768549 BFGS: 315 15:04:24 -33.155450 0.763729 BFGS: 316 15:04:24 -33.269648 0.758909 BFGS: 317 15:04:24 -33.383123 0.754088 BFGS: 318 15:04:24 -33.495875 0.749267 BFGS: 319 15:04:24 -33.607903 0.744445 BFGS: 320 15:04:24 -33.719208 0.739624 BFGS: 321 15:04:24 -33.829790 0.734803 BFGS: 322 15:04:24 -33.939649 0.729981 BFGS: 323 15:04:24 -34.048785 0.725160 BFGS: 324 15:04:24 -34.157197 0.720339 BFGS: 325 15:04:24 -34.264886 0.715519 BFGS: 326 15:04:24 -34.371853 0.710700 BFGS: 327 15:04:24 -34.478096 0.705881 BFGS: 328 15:04:24 -34.583617 0.701063 BFGS: 329 15:04:24 -34.688415 0.696246 BFGS: 330 15:04:24 -34.792491 0.691430 BFGS: 331 15:04:24 -34.895844 0.686615 BFGS: 332 15:04:24 -34.998476 0.681802 BFGS: 333 15:04:24 -35.100385 0.676990 BFGS: 334 15:04:24 -35.201573 0.672180 BFGS: 335 15:04:24 -35.302039 0.667372 BFGS: 336 15:04:25 -35.401784 0.662565 BFGS: 337 15:04:25 -35.500809 0.657761 BFGS: 338 15:04:25 -35.599113 0.652958 BFGS: 339 15:04:25 -35.696696 0.648158 BFGS: 340 15:04:25 -35.793560 0.643361 BFGS: 341 15:04:25 -35.889705 0.638566 BFGS: 342 15:04:25 -35.985130 0.633774 BFGS: 343 15:04:25 -36.079837 0.628984 BFGS: 344 15:04:25 -36.173826 0.624198 BFGS: 345 15:04:25 -36.267097 0.619415 BFGS: 346 15:04:25 -36.359650 0.614635 BFGS: 347 15:04:25 -36.451487 0.609858 BFGS: 348 15:04:25 -36.542608 0.605085 BFGS: 349 15:04:25 -36.633013 0.600316 BFGS: 350 15:04:25 -36.722703 0.595550 BFGS: 351 15:04:25 -36.811678 0.590788 BFGS: 352 15:04:25 -36.899939 0.586031 BFGS: 353 15:04:25 -36.987487 0.581277 BFGS: 354 15:04:25 -37.074323 0.576528 BFGS: 355 15:04:25 -37.160446 0.571784 BFGS: 356 15:04:25 -37.245858 0.567044 BFGS: 357 15:04:25 -37.330560 0.562309 BFGS: 358 15:04:26 -37.414551 0.557579 BFGS: 359 15:04:26 -37.497833 0.552853 BFGS: 360 15:04:26 -37.580407 0.548133 BFGS: 361 15:04:26 -37.662274 0.543419 BFGS: 362 15:04:26 -37.743433 0.538709 BFGS: 363 15:04:26 -37.823887 0.534006 BFGS: 364 15:04:26 -37.903635 0.529308 BFGS: 365 15:04:26 -37.982680 0.524616 BFGS: 366 15:04:26 -38.061020 0.519930 BFGS: 367 15:04:26 -38.138659 0.515250 BFGS: 368 15:04:26 -38.215596 0.510576 BFGS: 369 15:04:26 -38.291832 0.505908 BFGS: 370 15:04:26 -38.367368 0.501248 BFGS: 371 15:04:26 -38.442206 0.496593 BFGS: 372 15:04:26 -38.516347 0.491946 BFGS: 373 15:04:26 -38.589790 0.487305 BFGS: 374 15:04:26 -38.662539 0.482672 BFGS: 375 15:04:26 -38.734592 0.478045 BFGS: 376 15:04:26 -38.805953 0.473426 BFGS: 377 15:04:26 -38.876620 0.468814 BFGS: 378 15:04:26 -38.946597 0.464210 BFGS: 379 15:04:26 -39.015884 0.459614 BFGS: 380 15:04:26 -39.084482 0.455025 BFGS: 381 15:04:27 -39.152392 0.450444 BFGS: 382 15:04:27 -39.219615 0.445871 BFGS: 383 15:04:27 -39.286154 0.441307 BFGS: 384 15:04:27 -39.352008 0.436750 BFGS: 385 15:04:27 -39.417179 0.432202 BFGS: 386 15:04:27 -39.481669 0.427663 BFGS: 387 15:04:27 -39.545479 0.423132 BFGS: 388 15:04:27 -39.608609 0.418610 BFGS: 389 15:04:27 -39.671062 0.414097 BFGS: 390 15:04:27 -39.732839 0.409593 BFGS: 391 15:04:27 -39.793940 0.405097 BFGS: 392 15:04:27 -39.854368 0.400612 BFGS: 393 15:04:27 -39.914124 0.396135 BFGS: 394 15:04:27 -39.973209 0.391668 BFGS: 395 15:04:27 -40.031625 0.387210 BFGS: 396 15:04:27 -40.089373 0.382762 BFGS: 397 15:04:27 -40.146454 0.378324 BFGS: 398 15:04:27 -40.202870 0.373896 BFGS: 399 15:04:27 -40.258623 0.369477 BFGS: 400 15:04:27 -40.313714 0.365069 BFGS: 401 15:04:27 -40.368144 0.360671 BFGS: 402 15:04:27 -40.421916 0.356283 BFGS: 403 15:04:28 -40.475030 0.351906 BFGS: 404 15:04:28 -40.527488 0.347539 BFGS: 405 15:04:28 -40.579292 0.343182 BFGS: 406 15:04:28 -40.630443 0.338837 BFGS: 407 15:04:28 -40.680944 0.334502 BFGS: 408 15:04:28 -40.730795 0.330178 BFGS: 409 15:04:28 -40.779998 0.325865 BFGS: 410 15:04:28 -40.828555 0.321563 BFGS: 411 15:04:28 -40.876467 0.317273 BFGS: 412 15:04:28 -40.923737 0.312993 BFGS: 413 15:04:28 -40.970366 0.308725 BFGS: 414 15:04:28 -41.016355 0.304469 BFGS: 415 15:04:28 -41.061707 0.300224 BFGS: 416 15:04:28 -41.106423 0.295990 BFGS: 417 15:04:28 -41.150505 0.291768 BFGS: 418 15:04:28 -41.193954 0.287559 BFGS: 419 15:04:28 -41.236773 0.283361 BFGS: 420 15:04:28 -41.278963 0.279175 BFGS: 421 15:04:28 -41.320526 0.275001 BFGS: 422 15:04:28 -41.361464 0.270839 BFGS: 423 15:04:28 -41.401778 0.266689 BFGS: 424 15:04:28 -41.441471 0.262552 BFGS: 425 15:04:29 -41.480544 0.258427 BFGS: 426 15:04:29 -41.519000 0.254314 BFGS: 427 15:04:29 -41.556839 0.250214 BFGS: 428 15:04:29 -41.594065 0.246127 BFGS: 429 15:04:29 -41.630678 0.242052 BFGS: 430 15:04:29 -41.666681 0.237991 BFGS: 431 15:04:29 -41.702076 0.233941 BFGS: 432 15:04:29 -41.736864 0.229905 BFGS: 433 15:04:29 -41.771048 0.225882 BFGS: 434 15:04:29 -41.804629 0.221872 BFGS: 435 15:04:29 -41.837610 0.217875 BFGS: 436 15:04:29 -41.869992 0.213891 BFGS: 437 15:04:29 -41.901778 0.209920 BFGS: 438 15:04:29 -41.932969 0.205963 BFGS: 439 15:04:29 -41.963567 0.202019 BFGS: 440 15:04:29 -41.993575 0.198088 BFGS: 441 15:04:29 -42.022994 0.194171 BFGS: 442 15:04:29 -42.051827 0.190267 BFGS: 443 15:04:29 -42.080075 0.186377 BFGS: 444 15:04:29 -42.107741 0.182501 BFGS: 445 15:04:29 -42.134826 0.178638 BFGS: 446 15:04:29 -42.161333 0.174789 BFGS: 447 15:04:29 -42.187263 0.170954 BFGS: 448 15:04:30 -42.212620 0.167133 BFGS: 449 15:04:30 -42.237404 0.163325 BFGS: 450 15:04:30 -42.261618 0.159532 BFGS: 451 15:04:30 -42.285264 0.155752 BFGS: 452 15:04:30 -42.308344 0.151987 BFGS: 453 15:04:30 -42.330861 0.148236 BFGS: 454 15:04:30 -42.352816 0.144499 BFGS: 455 15:04:30 -42.374211 0.140776 BFGS: 456 15:04:30 -42.395049 0.137068 BFGS: 457 15:04:30 -42.415332 0.133373 BFGS: 458 15:04:30 -42.435062 0.129693 BFGS: 459 15:04:30 -42.454241 0.126028 BFGS: 460 15:04:30 -42.472871 0.122377 BFGS: 461 15:04:30 -42.490955 0.118740 BFGS: 462 15:04:30 -42.508494 0.115118 BFGS: 463 15:04:30 -42.525491 0.111510 BFGS: 464 15:04:30 -42.541948 0.107917 BFGS: 465 15:04:30 -42.557866 0.104338 BFGS: 466 15:04:30 -42.573250 0.100774 BFGS: 467 15:04:30 -42.588099 0.097225 BFGS: 468 15:04:30 -42.602418 0.093690 BFGS: 469 15:04:30 -42.616207 0.090171 BFGS: 470 15:04:31 -42.629470 0.086666 BFGS: 471 15:04:31 -42.642208 0.083175 BFGS: 472 15:04:31 -42.654423 0.079700 BFGS: 473 15:04:31 -42.666118 0.076239 BFGS: 474 15:04:31 -42.677296 0.072793 BFGS: 475 15:04:31 -42.687957 0.069362 BFGS: 476 15:04:31 -42.698105 0.065946 BFGS: 477 15:04:31 -42.707742 0.062545 BFGS: 478 15:04:31 -42.716869 0.059159 BFGS: 479 15:04:31 -42.725490 0.055788 BFGS: 480 15:04:31 -42.733607 0.052432 BFGS: 481 15:04:31 -42.741221 0.049091 BFGS: 482 15:04:31 -42.748335 0.045765 BFGS: 483 15:04:31 -42.754951 0.042454 BFGS: 484 15:04:31 -42.761071 0.039158 BFGS: 485 15:04:31 -42.766699 0.035877 BFGS: 486 15:04:31 -42.771835 0.032611 BFGS: 487 15:04:31 -42.776483 0.029360 BFGS: 488 15:04:31 -42.780644 0.026125 BFGS: 489 15:04:31 -42.784321 0.022904 BFGS: 490 15:04:31 -42.787516 0.019699 BFGS: 491 15:04:31 -42.790231 0.016509 BFGS: 492 15:04:31 -42.792470 0.013334 BFGS: 493 15:04:32 -42.794232 0.010174 BFGS: 494 15:04:32 -42.795523 0.007030 BFGS: 495 15:04:32 -42.796342 0.003900 BFGS: 496 15:04:32 -42.796693 0.000786 BFGS: 497 15:04:32 -42.796708 0.000002 BFGS: 498 15:04:32 -42.796708 0.000000 Minimization converged after 498 steps. Maximum force component: 1.879777134529186e-31 eV/Angstrom Maximum stress component: 3.257629960062914e-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([[12.302975937430453, -9.287577466526885e-32, -7.221089118070223e-33], [1.0626933417789455e-32, 12.302975937430453, -1.7043933576179647e-18], [2.6435896198916893e-32, -1.7043933576179179e-18, 12.302975937430453]]) forces = [[ 3.63318270e-32 1.57964465e-33 -2.52743144e-32] [-5.68672074e-32 2.52743144e-32 6.63450753e-32] [-5.68672074e-32 -1.26371572e-32 -2.52743144e-32] [ 1.26371572e-32 2.84336037e-32 -3.47521823e-32] [ 1.87977713e-31 1.26371572e-32 3.47521823e-32] [-1.26371572e-32 3.00132484e-32 -6.63450753e-32] [ 6.95043646e-32 -6.95043646e-32 1.13734415e-31] [ 8.84601004e-32 4.42300502e-32 -1.57964465e-32] [ 1.70601622e-31 1.57964465e-32 4.58096949e-32] [-7.42432986e-32 -1.73760912e-32 1.57964465e-33] [-7.58229432e-32 3.15928930e-32 8.21415218e-32] [ 2.21150251e-32 2.21150251e-32 6.16061414e-32] [ 6.16061414e-32 4.42300502e-32 -2.52743144e-32] [ 2.84336037e-32 -1.35849440e-31 -3.15928930e-33] [ 1.24791927e-31 7.58229432e-32 -5.05486288e-32] [ 7.58229432e-32 5.68672074e-32 -6.95043646e-32]] stress = [-3.25762996e-11 -3.25762996e-11 -3.25762996e-11 -4.67350449e-27 4.24129892e-37 5.49824309e-53] energy per atom = -2.6747942669156966 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0