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_001 ==== 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 10:42:27 80.923295 9.825940 BFGS: 1 10:42:27 79.464618 9.624000 BFGS: 2 10:42:27 78.035824 9.427473 BFGS: 3 10:42:27 76.636114 9.236196 BFGS: 4 10:42:27 75.264711 9.050013 BFGS: 5 10:42:27 73.920862 8.868773 BFGS: 6 10:42:27 72.603839 8.692330 BFGS: 7 10:42:27 71.312930 8.520541 BFGS: 8 10:42:27 70.047450 8.353269 BFGS: 9 10:42:28 68.806730 8.190382 BFGS: 10 10:42:28 67.590123 8.031749 BFGS: 11 10:42:28 66.396999 7.877247 BFGS: 12 10:42:28 65.226748 7.726755 BFGS: 13 10:42:28 64.078777 7.580155 BFGS: 14 10:42:28 62.952512 7.437335 BFGS: 15 10:42:28 61.847393 7.298184 BFGS: 16 10:42:28 60.762879 7.162596 BFGS: 17 10:42:28 59.698441 7.030469 BFGS: 18 10:42:28 58.653570 6.901703 BFGS: 19 10:42:28 57.627767 6.776201 BFGS: 20 10:42:28 56.620551 6.653869 BFGS: 21 10:42:28 55.631453 6.534617 BFGS: 22 10:42:28 54.660017 6.418357 BFGS: 23 10:42:28 53.705801 6.305004 BFGS: 24 10:42:29 52.768375 6.194475 BFGS: 25 10:42:29 51.847321 6.086691 BFGS: 26 10:42:29 50.942234 5.981574 BFGS: 27 10:42:29 50.052719 5.879049 BFGS: 28 10:42:29 49.178394 5.779043 BFGS: 29 10:42:29 48.318884 5.681486 BFGS: 30 10:42:29 47.473829 5.586311 BFGS: 31 10:42:29 46.642875 5.493449 BFGS: 32 10:42:29 45.825682 5.402838 BFGS: 33 10:42:29 45.021915 5.314415 BFGS: 34 10:42:29 44.231251 5.228120 BFGS: 35 10:42:29 43.453375 5.143894 BFGS: 36 10:42:29 42.687982 5.061681 BFGS: 37 10:42:29 41.934773 4.981426 BFGS: 38 10:42:29 41.193459 4.903076 BFGS: 39 10:42:30 40.463757 4.826578 BFGS: 40 10:42:30 39.745395 4.751883 BFGS: 41 10:42:30 39.038105 4.678942 BFGS: 42 10:42:30 38.341627 4.607708 BFGS: 43 10:42:30 37.655709 4.538135 BFGS: 44 10:42:30 36.980106 4.470179 BFGS: 45 10:42:30 36.314577 4.403797 BFGS: 46 10:42:30 35.658890 4.338947 BFGS: 47 10:42:30 35.012818 4.275588 BFGS: 48 10:42:30 34.376141 4.213682 BFGS: 49 10:42:30 33.748643 4.153190 BFGS: 50 10:42:30 33.130115 4.094074 BFGS: 51 10:42:30 32.520354 4.036300 BFGS: 52 10:42:30 31.919160 3.979832 BFGS: 53 10:42:30 31.326340 3.924636 BFGS: 54 10:42:31 30.741707 3.870680 BFGS: 55 10:42:31 30.165076 3.817931 BFGS: 56 10:42:31 29.596269 3.766359 BFGS: 57 10:42:31 29.035111 3.715932 BFGS: 58 10:42:31 28.481433 3.666623 BFGS: 59 10:42:31 27.935070 3.618403 BFGS: 60 10:42:31 27.395859 3.571244 BFGS: 61 10:42:31 26.863645 3.525119 BFGS: 62 10:42:31 26.338273 3.480002 BFGS: 63 10:42:31 25.819595 3.435868 BFGS: 64 10:42:31 25.307465 3.392693 BFGS: 65 10:42:31 24.801741 3.350452 BFGS: 66 10:42:31 24.302284 3.309122 BFGS: 67 10:42:31 23.808960 3.268680 BFGS: 68 10:42:31 23.321636 3.229105 BFGS: 69 10:42:32 22.840186 3.190376 BFGS: 70 10:42:32 22.364482 3.152471 BFGS: 71 10:42:32 21.894404 3.115370 BFGS: 72 10:42:32 21.429832 3.079054 BFGS: 73 10:42:32 20.970650 3.043504 BFGS: 74 10:42:32 20.516744 3.008701 BFGS: 75 10:42:32 20.068003 2.974626 BFGS: 76 10:42:32 19.624320 2.941263 BFGS: 77 10:42:32 19.185589 2.908594 BFGS: 78 10:42:32 18.751708 2.876602 BFGS: 79 10:42:32 18.322576 2.845272 BFGS: 80 10:42:32 17.898094 2.814588 BFGS: 81 10:42:32 17.478168 2.784533 BFGS: 82 10:42:32 17.062703 2.755094 BFGS: 83 10:42:32 16.651610 2.726255 BFGS: 84 10:42:33 16.244797 2.698003 BFGS: 85 10:42:33 15.842180 2.670324 BFGS: 86 10:42:33 15.443672 2.643203 BFGS: 87 10:42:33 15.049192 2.616629 BFGS: 88 10:42:33 14.658657 2.590588 BFGS: 89 10:42:33 14.271989 2.565067 BFGS: 90 10:42:33 13.889111 2.540056 BFGS: 91 10:42:33 13.509948 2.515541 BFGS: 92 10:42:33 13.134425 2.491511 BFGS: 93 10:42:33 12.762471 2.467955 BFGS: 94 10:42:33 12.394015 2.444863 BFGS: 95 10:42:33 12.028989 2.422223 BFGS: 96 10:42:33 11.667326 2.400025 BFGS: 97 10:42:33 11.308960 2.378258 BFGS: 98 10:42:33 10.953828 2.356913 BFGS: 99 10:42:34 10.601866 2.335981 BFGS: 100 10:42:34 10.253013 2.315451 BFGS: 101 10:42:34 9.907211 2.295315 BFGS: 102 10:42:34 9.564399 2.275563 BFGS: 103 10:42:34 9.224523 2.256187 BFGS: 104 10:42:34 8.887525 2.237179 BFGS: 105 10:42:34 8.553351 2.218529 BFGS: 106 10:42:34 8.221949 2.200229 BFGS: 107 10:42:34 7.893265 2.182273 BFGS: 108 10:42:34 7.567250 2.164651 BFGS: 109 10:42:34 7.243854 2.147356 BFGS: 110 10:42:34 6.923027 2.130381 BFGS: 111 10:42:34 6.604724 2.113719 BFGS: 112 10:42:34 6.288896 2.097363 BFGS: 113 10:42:34 5.975500 2.081304 BFGS: 114 10:42:35 5.664490 2.065538 BFGS: 115 10:42:35 5.355824 2.050057 BFGS: 116 10:42:35 5.049459 2.034854 BFGS: 117 10:42:35 4.745354 2.019924 BFGS: 118 10:42:35 4.443469 2.005260 BFGS: 119 10:42:35 4.143763 1.990856 BFGS: 120 10:42:35 3.846199 1.976707 BFGS: 121 10:42:35 3.550739 1.962806 BFGS: 122 10:42:35 3.257345 1.949148 BFGS: 123 10:42:35 2.965983 1.935727 BFGS: 124 10:42:36 2.676616 1.922538 BFGS: 125 10:42:36 2.389210 1.909575 BFGS: 126 10:42:36 2.103732 1.896834 BFGS: 127 10:42:36 1.820149 1.884310 BFGS: 128 10:42:36 1.538429 1.871996 BFGS: 129 10:42:36 1.258540 1.859890 BFGS: 130 10:42:36 0.980452 1.847985 BFGS: 131 10:42:36 0.704134 1.836278 BFGS: 132 10:42:36 0.429559 1.824763 BFGS: 133 10:42:36 0.156696 1.813436 BFGS: 134 10:42:36 -0.114481 1.802294 BFGS: 135 10:42:36 -0.384001 1.791331 BFGS: 136 10:42:36 -0.651889 1.780543 BFGS: 137 10:42:36 -0.918172 1.769927 BFGS: 138 10:42:36 -1.182876 1.759478 BFGS: 139 10:42:37 -1.446024 1.749193 BFGS: 140 10:42:37 -1.707642 1.739068 BFGS: 141 10:42:37 -1.967752 1.729098 BFGS: 142 10:42:37 -2.226379 1.719281 BFGS: 143 10:42:37 -2.483544 1.709612 BFGS: 144 10:42:37 -2.739270 1.700089 BFGS: 145 10:42:37 -2.993577 1.690707 BFGS: 146 10:42:37 -3.246488 1.681463 BFGS: 147 10:42:37 -3.498023 1.672355 BFGS: 148 10:42:37 -3.748202 1.663378 BFGS: 149 10:42:37 -3.997043 1.654530 BFGS: 150 10:42:38 -4.244567 1.645808 BFGS: 151 10:42:38 -4.490792 1.637208 BFGS: 152 10:42:38 -4.735735 1.628728 BFGS: 153 10:42:38 -4.979416 1.620364 BFGS: 154 10:42:38 -5.221850 1.612114 BFGS: 155 10:42:38 -5.463055 1.603974 BFGS: 156 10:42:38 -5.703048 1.595943 BFGS: 157 10:42:38 -5.941844 1.588018 BFGS: 158 10:42:38 -6.179458 1.580195 BFGS: 159 10:42:38 -6.415907 1.572473 BFGS: 160 10:42:38 -6.651205 1.564848 BFGS: 161 10:42:38 -6.885366 1.557319 BFGS: 162 10:42:39 -7.118405 1.549883 BFGS: 163 10:42:39 -7.350336 1.542537 BFGS: 164 10:42:39 -7.581171 1.535279 BFGS: 165 10:42:39 -7.810924 1.528107 BFGS: 166 10:42:39 -8.039607 1.521019 BFGS: 167 10:42:39 -8.267233 1.514012 BFGS: 168 10:42:39 -8.493815 1.507085 BFGS: 169 10:42:39 -8.719363 1.500235 BFGS: 170 10:42:39 -8.943889 1.493460 BFGS: 171 10:42:39 -9.167404 1.486758 BFGS: 172 10:42:39 -9.389920 1.480127 BFGS: 173 10:42:39 -9.611446 1.473566 BFGS: 174 10:42:39 -9.831993 1.467072 BFGS: 175 10:42:39 -10.051571 1.460644 BFGS: 176 10:42:39 -10.270189 1.454279 BFGS: 177 10:42:39 -10.487858 1.447976 BFGS: 178 10:42:39 -10.704585 1.441734 BFGS: 179 10:42:40 -10.920381 1.435550 BFGS: 180 10:42:40 -11.135253 1.429423 BFGS: 181 10:42:40 -11.349210 1.423351 BFGS: 182 10:42:40 -11.562261 1.417333 BFGS: 183 10:42:40 -11.774413 1.411367 BFGS: 184 10:42:40 -11.985673 1.405451 BFGS: 185 10:42:40 -12.196051 1.399585 BFGS: 186 10:42:40 -12.405551 1.393766 BFGS: 187 10:42:40 -12.614183 1.387993 BFGS: 188 10:42:40 -12.821951 1.382265 BFGS: 189 10:42:40 -13.028864 1.376580 BFGS: 190 10:42:40 -13.234927 1.370937 BFGS: 191 10:42:40 -13.440147 1.365335 BFGS: 192 10:42:40 -13.644530 1.359773 BFGS: 193 10:42:40 -13.848081 1.354249 BFGS: 194 10:42:40 -14.050806 1.348761 BFGS: 195 10:42:40 -14.252711 1.343310 BFGS: 196 10:42:40 -14.453801 1.337893 BFGS: 197 10:42:41 -14.654081 1.332509 BFGS: 198 10:42:41 -14.853555 1.327158 BFGS: 199 10:42:41 -15.052230 1.321838 BFGS: 200 10:42:41 -15.250108 1.316548 BFGS: 201 10:42:41 -15.447196 1.311287 BFGS: 202 10:42:41 -15.643496 1.306055 BFGS: 203 10:42:41 -15.839013 1.300849 BFGS: 204 10:42:41 -16.033752 1.295670 BFGS: 205 10:42:41 -16.227716 1.290516 BFGS: 206 10:42:41 -16.420908 1.285386 BFGS: 207 10:42:41 -16.613332 1.280279 BFGS: 208 10:42:41 -16.804993 1.275195 BFGS: 209 10:42:41 -16.995892 1.270132 BFGS: 210 10:42:41 -17.186033 1.265090 BFGS: 211 10:42:41 -17.375420 1.260068 BFGS: 212 10:42:42 -17.564055 1.255065 BFGS: 213 10:42:42 -17.751940 1.250081 BFGS: 214 10:42:42 -17.939080 1.245114 BFGS: 215 10:42:42 -18.125475 1.240163 BFGS: 216 10:42:42 -18.311130 1.235229 BFGS: 217 10:42:42 -18.496045 1.230311 BFGS: 218 10:42:42 -18.680224 1.225407 BFGS: 219 10:42:42 -18.863668 1.220517 BFGS: 220 10:42:42 -19.046379 1.215640 BFGS: 221 10:42:42 -19.228360 1.210777 BFGS: 222 10:42:42 -19.409613 1.205925 BFGS: 223 10:42:42 -19.590139 1.201085 BFGS: 224 10:42:42 -19.769939 1.196256 BFGS: 225 10:42:42 -19.949016 1.191437 BFGS: 226 10:42:43 -20.127371 1.186628 BFGS: 227 10:42:43 -20.305005 1.181829 BFGS: 228 10:42:43 -20.481920 1.177038 BFGS: 229 10:42:43 -20.658117 1.172256 BFGS: 230 10:42:43 -20.833597 1.167481 BFGS: 231 10:42:43 -21.008361 1.162713 BFGS: 232 10:42:43 -21.182411 1.157953 BFGS: 233 10:42:43 -21.355748 1.153199 BFGS: 234 10:42:43 -21.528371 1.148451 BFGS: 235 10:42:43 -21.700283 1.143708 BFGS: 236 10:42:43 -21.871484 1.138971 BFGS: 237 10:42:43 -22.041974 1.134238 BFGS: 238 10:42:43 -22.211755 1.129509 BFGS: 239 10:42:43 -22.380827 1.124785 BFGS: 240 10:42:43 -22.549191 1.120064 BFGS: 241 10:42:43 -22.716847 1.115347 BFGS: 242 10:42:44 -22.883795 1.110632 BFGS: 243 10:42:44 -23.050037 1.105921 BFGS: 244 10:42:44 -23.215572 1.101211 BFGS: 245 10:42:44 -23.380400 1.096504 BFGS: 246 10:42:44 -23.544523 1.091798 BFGS: 247 10:42:44 -23.707940 1.087094 BFGS: 248 10:42:44 -23.870651 1.082391 BFGS: 249 10:42:44 -24.032657 1.077689 BFGS: 250 10:42:44 -24.193958 1.072988 BFGS: 251 10:42:44 -24.354553 1.068287 BFGS: 252 10:42:44 -24.514444 1.063586 BFGS: 253 10:42:44 -24.673629 1.058886 BFGS: 254 10:42:44 -24.832110 1.054185 BFGS: 255 10:42:44 -24.989885 1.049484 BFGS: 256 10:42:44 -25.146955 1.044783 BFGS: 257 10:42:44 -25.303319 1.040080 BFGS: 258 10:42:45 -25.458979 1.035377 BFGS: 259 10:42:45 -25.613933 1.030673 BFGS: 260 10:42:45 -25.768181 1.025968 BFGS: 261 10:42:45 -25.921723 1.021261 BFGS: 262 10:42:45 -26.074559 1.016553 BFGS: 263 10:42:45 -26.226689 1.011843 BFGS: 264 10:42:45 -26.378112 1.007131 BFGS: 265 10:42:45 -26.528828 1.002418 BFGS: 266 10:42:45 -26.678837 0.997703 BFGS: 267 10:42:45 -26.828139 0.992986 BFGS: 268 10:42:45 -26.976733 0.988266 BFGS: 269 10:42:45 -27.124618 0.983545 BFGS: 270 10:42:45 -27.271796 0.978821 BFGS: 271 10:42:45 -27.418264 0.974094 BFGS: 272 10:42:45 -27.564024 0.969366 BFGS: 273 10:42:45 -27.709074 0.964635 BFGS: 274 10:42:45 -27.853414 0.959901 BFGS: 275 10:42:45 -27.997044 0.955165 BFGS: 276 10:42:46 -28.139964 0.950426 BFGS: 277 10:42:46 -28.282172 0.945684 BFGS: 278 10:42:46 -28.423669 0.940940 BFGS: 279 10:42:46 -28.564454 0.936193 BFGS: 280 10:42:46 -28.704527 0.931444 BFGS: 281 10:42:46 -28.843887 0.926692 BFGS: 282 10:42:46 -28.982534 0.921937 BFGS: 283 10:42:46 -29.120468 0.917179 BFGS: 284 10:42:46 -29.257688 0.912419 BFGS: 285 10:42:46 -29.394193 0.907656 BFGS: 286 10:42:46 -29.529984 0.902890 BFGS: 287 10:42:46 -29.665060 0.898122 BFGS: 288 10:42:46 -29.799421 0.893351 BFGS: 289 10:42:46 -29.933065 0.888577 BFGS: 290 10:42:46 -30.065994 0.883801 BFGS: 291 10:42:46 -30.198206 0.879022 BFGS: 292 10:42:47 -30.329700 0.874241 BFGS: 293 10:42:47 -30.460478 0.869457 BFGS: 294 10:42:47 -30.590537 0.864671 BFGS: 295 10:42:47 -30.719879 0.859883 BFGS: 296 10:42:47 -30.848502 0.855092 BFGS: 297 10:42:47 -30.976407 0.850299 BFGS: 298 10:42:47 -31.103592 0.845504 BFGS: 299 10:42:47 -31.230058 0.840707 BFGS: 300 10:42:47 -31.355804 0.835908 BFGS: 301 10:42:47 -31.480830 0.831106 BFGS: 302 10:42:48 -31.605136 0.826303 BFGS: 303 10:42:48 -31.728721 0.821498 BFGS: 304 10:42:48 -31.851585 0.816691 BFGS: 305 10:42:48 -31.973728 0.811883 BFGS: 306 10:42:48 -32.095150 0.807073 BFGS: 307 10:42:48 -32.215850 0.802262 BFGS: 308 10:42:48 -32.335828 0.797449 BFGS: 309 10:42:48 -32.455084 0.792635 BFGS: 310 10:42:49 -32.573619 0.787820 BFGS: 311 10:42:49 -32.691430 0.783003 BFGS: 312 10:42:49 -32.808519 0.778186 BFGS: 313 10:42:49 -32.924886 0.773368 BFGS: 314 10:42:49 -33.040530 0.768549 BFGS: 315 10:42:49 -33.155450 0.763729 BFGS: 316 10:42:49 -33.269648 0.758909 BFGS: 317 10:42:49 -33.383123 0.754088 BFGS: 318 10:42:49 -33.495875 0.749267 BFGS: 319 10:42:49 -33.607903 0.744445 BFGS: 320 10:42:50 -33.719208 0.739624 BFGS: 321 10:42:50 -33.829790 0.734803 BFGS: 322 10:42:50 -33.939649 0.729981 BFGS: 323 10:42:50 -34.048785 0.725160 BFGS: 324 10:42:50 -34.157197 0.720339 BFGS: 325 10:42:50 -34.264886 0.715519 BFGS: 326 10:42:50 -34.371853 0.710700 BFGS: 327 10:42:50 -34.478096 0.705881 BFGS: 328 10:42:50 -34.583617 0.701063 BFGS: 329 10:42:50 -34.688415 0.696246 BFGS: 330 10:42:50 -34.792491 0.691430 BFGS: 331 10:42:51 -34.895844 0.686615 BFGS: 332 10:42:51 -34.998476 0.681802 BFGS: 333 10:42:51 -35.100385 0.676990 BFGS: 334 10:42:51 -35.201573 0.672180 BFGS: 335 10:42:51 -35.302039 0.667372 BFGS: 336 10:42:51 -35.401784 0.662565 BFGS: 337 10:42:51 -35.500809 0.657761 BFGS: 338 10:42:51 -35.599113 0.652958 BFGS: 339 10:42:51 -35.696696 0.648158 BFGS: 340 10:42:51 -35.793560 0.643361 BFGS: 341 10:42:52 -35.889705 0.638566 BFGS: 342 10:42:52 -35.985130 0.633774 BFGS: 343 10:42:52 -36.079837 0.628984 BFGS: 344 10:42:52 -36.173826 0.624198 BFGS: 345 10:42:52 -36.267097 0.619415 BFGS: 346 10:42:52 -36.359650 0.614635 BFGS: 347 10:42:52 -36.451487 0.609858 BFGS: 348 10:42:53 -36.542608 0.605085 BFGS: 349 10:42:53 -36.633013 0.600316 BFGS: 350 10:42:53 -36.722703 0.595550 BFGS: 351 10:42:53 -36.811678 0.590788 BFGS: 352 10:42:53 -36.899939 0.586031 BFGS: 353 10:42:53 -36.987487 0.581277 BFGS: 354 10:42:53 -37.074323 0.576528 BFGS: 355 10:42:54 -37.160446 0.571784 BFGS: 356 10:42:54 -37.245858 0.567044 BFGS: 357 10:42:54 -37.330560 0.562309 BFGS: 358 10:42:54 -37.414551 0.557579 BFGS: 359 10:42:54 -37.497833 0.552853 BFGS: 360 10:42:54 -37.580407 0.548133 BFGS: 361 10:42:54 -37.662274 0.543419 BFGS: 362 10:42:54 -37.743433 0.538709 BFGS: 363 10:42:55 -37.823887 0.534006 BFGS: 364 10:42:55 -37.903635 0.529308 BFGS: 365 10:42:55 -37.982680 0.524616 BFGS: 366 10:42:55 -38.061020 0.519930 BFGS: 367 10:42:55 -38.138659 0.515250 BFGS: 368 10:42:55 -38.215596 0.510576 BFGS: 369 10:42:56 -38.291832 0.505908 BFGS: 370 10:42:56 -38.367368 0.501248 BFGS: 371 10:42:56 -38.442206 0.496593 BFGS: 372 10:42:56 -38.516347 0.491946 BFGS: 373 10:42:56 -38.589790 0.487305 BFGS: 374 10:42:56 -38.662539 0.482672 BFGS: 375 10:42:57 -38.734592 0.478045 BFGS: 376 10:42:57 -38.805953 0.473426 BFGS: 377 10:42:57 -38.876620 0.468814 BFGS: 378 10:42:57 -38.946597 0.464210 BFGS: 379 10:42:58 -39.015884 0.459614 BFGS: 380 10:42:58 -39.084482 0.455025 BFGS: 381 10:42:58 -39.152392 0.450444 BFGS: 382 10:42:58 -39.219615 0.445871 BFGS: 383 10:42:58 -39.286154 0.441307 BFGS: 384 10:42:59 -39.352008 0.436750 BFGS: 385 10:42:59 -39.417179 0.432202 BFGS: 386 10:42:59 -39.481669 0.427663 BFGS: 387 10:43:00 -39.545479 0.423132 BFGS: 388 10:43:00 -39.608609 0.418610 BFGS: 389 10:43:00 -39.671062 0.414097 BFGS: 390 10:43:01 -39.732839 0.409593 BFGS: 391 10:43:01 -39.793940 0.405097 BFGS: 392 10:43:01 -39.854368 0.400612 BFGS: 393 10:43:02 -39.914124 0.396135 BFGS: 394 10:43:02 -39.973209 0.391668 BFGS: 395 10:43:03 -40.031625 0.387210 BFGS: 396 10:43:03 -40.089373 0.382762 BFGS: 397 10:43:04 -40.146454 0.378324 BFGS: 398 10:43:04 -40.202870 0.373896 BFGS: 399 10:43:04 -40.258623 0.369477 BFGS: 400 10:43:05 -40.313714 0.365069 BFGS: 401 10:43:05 -40.368144 0.360671 BFGS: 402 10:43:06 -40.421916 0.356283 BFGS: 403 10:43:07 -40.475030 0.351906 BFGS: 404 10:43:07 -40.527488 0.347539 BFGS: 405 10:43:08 -40.579292 0.343182 BFGS: 406 10:43:08 -40.630443 0.338837 BFGS: 407 10:43:08 -40.680944 0.334502 BFGS: 408 10:43:09 -40.730795 0.330178 BFGS: 409 10:43:09 -40.779998 0.325865 BFGS: 410 10:43:09 -40.828555 0.321563 BFGS: 411 10:43:10 -40.876467 0.317273 BFGS: 412 10:43:10 -40.923737 0.312993 BFGS: 413 10:43:10 -40.970366 0.308725 BFGS: 414 10:43:11 -41.016355 0.304469 BFGS: 415 10:43:11 -41.061707 0.300224 BFGS: 416 10:43:12 -41.106423 0.295990 BFGS: 417 10:43:12 -41.150505 0.291768 BFGS: 418 10:43:13 -41.193954 0.287559 BFGS: 419 10:43:13 -41.236773 0.283361 BFGS: 420 10:43:14 -41.278963 0.279175 BFGS: 421 10:43:14 -41.320526 0.275001 BFGS: 422 10:43:14 -41.361464 0.270839 BFGS: 423 10:43:15 -41.401778 0.266689 BFGS: 424 10:43:15 -41.441471 0.262552 BFGS: 425 10:43:15 -41.480544 0.258427 BFGS: 426 10:43:16 -41.519000 0.254314 BFGS: 427 10:43:17 -41.556839 0.250214 BFGS: 428 10:43:17 -41.594065 0.246127 BFGS: 429 10:43:18 -41.630678 0.242052 BFGS: 430 10:43:18 -41.666681 0.237991 BFGS: 431 10:43:19 -41.702076 0.233941 BFGS: 432 10:43:19 -41.736864 0.229905 BFGS: 433 10:43:20 -41.771048 0.225882 BFGS: 434 10:43:20 -41.804629 0.221872 BFGS: 435 10:43:21 -41.837610 0.217875 BFGS: 436 10:43:21 -41.869992 0.213891 BFGS: 437 10:43:21 -41.901778 0.209920 BFGS: 438 10:43:21 -41.932969 0.205963 BFGS: 439 10:43:21 -41.963567 0.202019 BFGS: 440 10:43:22 -41.993575 0.198088 BFGS: 441 10:43:22 -42.022994 0.194171 BFGS: 442 10:43:23 -42.051827 0.190267 BFGS: 443 10:43:23 -42.080075 0.186377 BFGS: 444 10:43:24 -42.107741 0.182501 BFGS: 445 10:43:25 -42.134826 0.178638 BFGS: 446 10:43:25 -42.161333 0.174789 BFGS: 447 10:43:25 -42.187263 0.170954 BFGS: 448 10:43:26 -42.212620 0.167133 BFGS: 449 10:43:27 -42.237404 0.163325 BFGS: 450 10:43:27 -42.261618 0.159532 BFGS: 451 10:43:28 -42.285264 0.155752 BFGS: 452 10:43:28 -42.308344 0.151987 BFGS: 453 10:43:29 -42.330861 0.148236 BFGS: 454 10:43:29 -42.352816 0.144499 BFGS: 455 10:43:30 -42.374211 0.140776 BFGS: 456 10:43:31 -42.395049 0.137068 BFGS: 457 10:43:32 -42.415332 0.133373 BFGS: 458 10:43:32 -42.435062 0.129693 BFGS: 459 10:43:33 -42.454241 0.126028 BFGS: 460 10:43:33 -42.472871 0.122377 BFGS: 461 10:43:33 -42.490955 0.118740 BFGS: 462 10:43:34 -42.508494 0.115118 BFGS: 463 10:43:34 -42.525491 0.111510 BFGS: 464 10:43:35 -42.541948 0.107917 BFGS: 465 10:43:35 -42.557866 0.104338 BFGS: 466 10:43:36 -42.573250 0.100774 BFGS: 467 10:43:37 -42.588099 0.097225 BFGS: 468 10:43:37 -42.602418 0.093690 BFGS: 469 10:43:38 -42.616207 0.090171 BFGS: 470 10:43:39 -42.629470 0.086666 BFGS: 471 10:43:39 -42.642208 0.083175 BFGS: 472 10:43:40 -42.654423 0.079700 BFGS: 473 10:43:41 -42.666118 0.076239 BFGS: 474 10:43:41 -42.677296 0.072793 BFGS: 475 10:43:42 -42.687957 0.069362 BFGS: 476 10:43:42 -42.698105 0.065946 BFGS: 477 10:43:43 -42.707742 0.062545 BFGS: 478 10:43:44 -42.716869 0.059159 BFGS: 479 10:43:44 -42.725490 0.055788 BFGS: 480 10:43:46 -42.733607 0.052432 BFGS: 481 10:43:46 -42.741221 0.049091 BFGS: 482 10:43:47 -42.748335 0.045765 BFGS: 483 10:43:47 -42.754951 0.042454 BFGS: 484 10:43:48 -42.761071 0.039158 BFGS: 485 10:43:49 -42.766699 0.035877 BFGS: 486 10:43:50 -42.771835 0.032611 BFGS: 487 10:43:51 -42.776483 0.029360 BFGS: 488 10:43:52 -42.780644 0.026125 BFGS: 489 10:43:52 -42.784321 0.022904 BFGS: 490 10:43:53 -42.787516 0.019699 BFGS: 491 10:43:53 -42.790231 0.016509 BFGS: 492 10:43:54 -42.792470 0.013334 BFGS: 493 10:43:54 -42.794232 0.010174 BFGS: 494 10:43:55 -42.795523 0.007030 BFGS: 495 10:43:56 -42.796342 0.003900 BFGS: 496 10:43:57 -42.796693 0.000786 BFGS: 497 10:43:57 -42.796708 0.000002 BFGS: 498 10:43:58 -42.796708 0.000000 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