element(s): ['C'] AFLOW prototype label: A_cP1_221_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['1.774'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0 0 0]] spacegroup = 221 cell = [[1.774, 0, 0], [0, 1.774, 0], [0, 0, 1.774]] ========================================= Step Time Energy fmax BFGS: 0 10:41:47 -5.428297 12.424747 BFGS: 1 10:41:47 -3.923352 13.058411 BFGS: 2 10:41:47 -4.928927 15.683992 BFGS: 3 10:41:47 -4.282575 17.415113 BFGS: 4 10:41:47 -5.453809 12.378512 BFGS: 5 10:41:47 -3.896682 12.864567 BFGS: 6 10:41:47 -4.890146 15.607395 BFGS: 7 10:41:47 -4.325559 17.270980 BFGS: 8 10:41:47 -5.482893 12.376688 BFGS: 9 10:41:47 -3.866702 12.642670 BFGS: 10 10:41:47 -4.843532 15.488494 BFGS: 11 10:41:47 -4.377064 17.093167 BFGS: 12 10:41:48 -5.518852 12.471924 BFGS: 13 10:41:48 -3.830478 12.368624 BFGS: 14 10:41:48 -4.781930 15.246423 BFGS: 15 10:41:48 -4.445049 16.849794 BFGS: 16 10:41:48 -5.570034 12.767395 BFGS: 17 10:41:48 -3.781061 11.983878 BFGS: 18 10:41:48 -4.690822 14.360924 BFGS: 19 10:41:48 -4.547016 16.465907 BFGS: 20 10:41:48 -5.662964 10.554384 BFGS: 21 10:41:48 -3.774563 11.932519 BFGS: 22 10:41:48 -4.730915 14.879907 BFGS: 23 10:41:48 -4.501691 16.639370 BFGS: 24 10:41:48 -5.619068 12.734672 BFGS: 25 10:41:48 -3.735941 11.623632 BFGS: 26 10:41:48 -4.624748 12.554294 BFGS: 27 10:41:49 -4.626431 16.150911 BFGS: 28 10:41:49 -5.661387 12.894608 BFGS: 29 10:41:49 -5.308640 12.913165 BFGS: 30 10:41:49 -5.543653 12.602233 BFGS: 31 10:41:49 -3.806188 12.180802 BFGS: 32 10:41:49 -4.737481 14.941181 BFGS: 33 10:41:49 -4.494359 16.667007 BFGS: 34 10:41:49 -5.612273 12.808594 BFGS: 35 10:41:49 -3.742136 11.673603 BFGS: 36 10:41:49 -4.630779 12.791302 BFGS: 37 10:41:49 -4.618739 16.182044 BFGS: 38 10:41:49 -5.674118 10.249683 BFGS: 39 10:41:49 -5.358340 12.678446 BFGS: 40 10:41:49 -5.583119 12.834163 BFGS: 41 10:41:50 -3.768862 11.887316 BFGS: 42 10:41:50 -4.669293 13.938039 BFGS: 43 10:41:50 -4.571977 16.368423 BFGS: 44 10:41:50 -5.683948 6.377955 BFGS: 45 10:41:50 -4.931162 15.687937 BFGS: 46 10:41:50 -5.522438 17.653987 BFGS: 47 10:41:50 -3.604470 19.208704 BFGS: 48 10:41:50 -4.947451 14.731995 BFGS: 49 10:41:50 -4.422967 12.327992 BFGS: 50 10:41:50 -5.358567 16.042911 BFGS: 51 10:41:50 -3.791260 18.801058 BFGS: 52 10:41:50 -5.127458 13.840553 BFGS: 53 10:41:51 -4.246409 14.716718 BFGS: 54 10:41:51 -5.300513 15.916817 BFGS: 55 10:41:51 -3.859318 18.636670 BFGS: 56 10:41:51 -5.176861 13.587060 BFGS: 57 10:41:51 -4.193494 14.633209 BFGS: 58 10:41:51 -5.250855 15.889054 BFGS: 59 10:41:51 -3.917297 18.489819 BFGS: 60 10:41:51 -5.215883 13.385645 BFGS: 61 10:41:51 -4.151368 14.475100 BFGS: 62 10:41:51 -5.207309 15.886400 BFGS: 63 10:41:51 -3.967796 18.356747 BFGS: 64 10:41:51 -5.248839 13.215760 BFGS: 65 10:41:51 -4.115711 14.300893 BFGS: 66 10:41:52 -5.168341 15.885858 BFGS: 67 10:41:52 -4.012675 18.234404 BFGS: 68 10:41:52 -5.277812 13.067688 BFGS: 69 10:41:52 -4.084372 14.126480 BFGS: 70 10:41:52 -5.132725 15.880705 BFGS: 71 10:41:52 -4.053433 18.119928 BFGS: 72 10:41:52 -5.304065 12.935805 BFGS: 73 10:41:52 -4.056017 13.955930 BFGS: 74 10:41:52 -5.099477 15.869312 BFGS: 75 10:41:52 -4.091268 18.010770 BFGS: 76 10:41:52 -5.328471 12.816663 BFGS: 77 10:41:52 -4.029722 13.789326 BFGS: 78 10:41:52 -5.067776 15.851445 BFGS: 79 10:41:53 -4.127159 17.904614 BFGS: 80 10:41:53 -5.351696 12.708238 BFGS: 81 10:41:53 -4.004775 13.625184 BFGS: 82 10:41:53 -5.036885 15.827007 BFGS: 83 10:41:53 -4.161975 17.799198 BFGS: 84 10:41:53 -5.374320 12.609696 BFGS: 85 10:41:53 -3.980570 13.461182 BFGS: 86 10:41:53 -5.006064 15.795515 BFGS: 87 10:41:53 -4.196566 17.692057 BFGS: 88 10:41:53 -5.396911 12.521545 BFGS: 89 10:41:53 -3.956516 13.294231 BFGS: 90 10:41:53 -4.974468 15.755685 BFGS: 91 10:41:53 -4.231887 17.580156 BFGS: 92 10:41:54 -5.420128 12.446352 BFGS: 93 10:41:54 -3.931951 13.120140 BFGS: 94 10:41:54 -4.940989 15.704730 BFGS: 95 10:41:54 -4.269173 17.459266 BFGS: 96 10:41:54 -5.444851 12.390670 BFGS: 97 10:41:54 -3.906012 12.932777 BFGS: 98 10:41:54 -4.903968 15.636585 BFGS: 99 10:41:54 -4.310256 17.322736 BFGS: 100 10:41:54 -5.472467 12.370075 BFGS: 101 10:41:54 -3.877389 12.722230 BFGS: 102 10:41:54 -4.860564 15.536230 BFGS: 103 10:41:54 -4.358261 17.158734 BFGS: 104 10:41:54 -5.505536 12.423019 BFGS: 105 10:41:54 -3.843765 12.470290 BFGS: 106 10:41:55 -4.805254 15.354702 BFGS: 107 10:41:55 -4.419296 16.943155 BFGS: 108 10:41:55 -5.549932 12.641178 BFGS: 109 10:41:55 -3.800141 12.133647 BFGS: 110 10:41:55 -4.726188 14.832377 BFGS: 111 10:41:55 -4.506983 16.619352 BFGS: 112 10:41:55 -5.624056 12.654273 BFGS: 113 10:41:55 -3.731382 11.586764 BFGS: 114 10:41:55 -4.621319 12.411631 BFGS: 115 10:41:55 -4.630865 16.132905 BFGS: 116 10:41:55 -5.652501 14.194477 BFGS: 117 10:41:55 -5.288461 13.013846 BFGS: 118 10:41:55 -5.527017 12.509675 BFGS: 119 10:41:55 -3.822413 12.306537 BFGS: 120 10:41:55 -4.767397 15.163841 BFGS: 121 10:41:56 -4.461125 16.790783 BFGS: 122 10:41:56 -5.583191 12.834454 BFGS: 123 10:41:56 -3.768795 11.886786 BFGS: 124 10:41:56 -4.669180 13.935463 BFGS: 125 10:41:56 -4.572110 16.367900 BFGS: 126 10:41:56 -5.684036 6.346068 BFGS: 127 10:41:56 -4.937474 15.698824 BFGS: 128 10:41:56 -5.525380 17.690284 BFGS: 129 10:41:56 -3.601271 19.215137 BFGS: 130 10:41:56 -4.944048 14.748240 BFGS: 131 10:41:56 -4.425801 12.221029 BFGS: 132 10:41:56 -5.356415 16.035308 BFGS: 133 10:41:57 -3.793782 18.795118 BFGS: 134 10:41:57 -5.129396 13.830660 BFGS: 135 10:41:57 -4.244348 14.716735 BFGS: 136 10:41:57 -5.298711 15.914925 BFGS: 137 10:41:57 -3.861428 18.631435 BFGS: 138 10:41:57 -5.178318 13.579555 BFGS: 139 10:41:57 -4.191926 14.628510 BFGS: 140 10:41:57 -5.249290 15.888763 BFGS: 141 10:41:57 -3.919119 18.485102 BFGS: 142 10:41:57 -5.217083 13.379446 BFGS: 143 10:41:57 -4.150070 14.469313 BFGS: 144 10:41:57 -5.205922 15.886411 BFGS: 145 10:41:57 -3.969399 18.352444 BFGS: 146 10:41:57 -5.249877 13.210427 BFGS: 147 10:41:58 -4.114588 14.294946 BFGS: 148 10:41:58 -5.167086 15.885776 BFGS: 149 10:41:58 -4.014116 18.230412 BFGS: 150 10:41:58 -5.278740 13.062979 BFGS: 151 10:41:58 -4.083368 14.120631 BFGS: 152 10:41:58 -5.131565 15.880424 BFGS: 153 10:41:58 -4.054757 18.116156 BFGS: 154 10:41:58 -5.304918 12.931575 BFGS: 155 10:41:58 -4.055097 13.950226 BFGS: 156 10:41:58 -5.098382 15.868812 BFGS: 157 10:41:58 -4.092510 18.007137 BFGS: 158 10:41:58 -5.329273 12.812822 BFGS: 159 10:41:58 -4.028858 13.783735 BFGS: 160 10:41:58 -5.066721 15.850725 BFGS: 161 10:41:58 -4.128352 17.901044 BFGS: 162 10:41:59 -5.352470 12.704739 BFGS: 163 10:41:59 -4.003946 13.619640 BFGS: 164 10:41:59 -5.035844 15.826060 BFGS: 165 10:41:59 -4.163146 17.795611 BFGS: 166 10:41:59 -5.375082 12.606532 BFGS: 167 10:41:59 -3.979756 13.455594 BFGS: 168 10:41:59 -5.005011 15.794312 BFGS: 169 10:41:59 -4.197745 17.688363 BFGS: 170 10:41:59 -5.397683 12.518763 BFGS: 171 10:41:59 -3.955696 13.288478 BFGS: 172 10:41:59 -4.973372 15.754163 BFGS: 173 10:41:59 -4.233110 17.576236 BFGS: 174 10:41:59 -5.420935 12.444092 BFGS: 175 10:41:59 -3.931101 13.114051 BFGS: 176 10:42:00 -4.939805 15.702752 BFGS: 177 10:42:00 -4.270490 17.454944 BFGS: 178 10:42:00 -5.445730 12.389268 BFGS: 179 10:42:00 -3.905095 12.926095 BFGS: 180 10:42:00 -4.902623 15.633843 BFGS: 181 10:42:00 -4.311746 17.317718 BFGS: 182 10:42:00 -5.473478 12.370339 BFGS: 183 10:42:00 -3.876349 12.714512 BFGS: 184 10:42:00 -4.858929 15.531889 BFGS: 185 10:42:00 -4.360067 17.152468 BFGS: 186 10:42:00 -5.506805 12.426981 BFGS: 187 10:42:00 -3.842493 12.460586 BFGS: 188 10:42:00 -4.803055 15.345546 BFGS: 189 10:42:00 -4.421722 16.934421 BFGS: 190 10:42:01 -5.551782 12.652894 BFGS: 191 10:42:01 -3.798367 12.119789 BFGS: 192 10:42:01 -4.722872 14.797203 BFGS: 193 10:42:01 -4.510701 16.605250 BFGS: 194 10:42:01 -5.627599 12.581098 BFGS: 195 10:42:01 -3.728132 11.560425 BFGS: 196 10:42:01 -4.619477 12.332548 BFGS: 197 10:42:01 -4.633267 16.123132 BFGS: 198 10:42:01 -5.647246 14.819335 BFGS: 199 10:42:01 -5.279815 13.057528 BFGS: 200 10:42:01 -5.519823 12.476113 BFGS: 201 10:42:01 -3.829516 12.361230 BFGS: 202 10:42:01 -4.780210 15.237338 BFGS: 203 10:42:01 -4.446950 16.842845 BFGS: 204 10:42:02 -5.571563 12.776286 BFGS: 205 10:42:02 -3.779627 11.972560 BFGS: 206 10:42:02 -4.688224 14.316344 BFGS: 207 10:42:02 -4.549998 16.454333 BFGS: 208 10:42:02 -5.665779 10.218727 BFGS: 209 10:42:02 -3.915828 13.004081 BFGS: 210 10:42:02 -4.868997 15.557881 BFGS: 211 10:42:02 -4.348945 17.190940 BFGS: 212 10:42:02 -5.499027 12.405002 BFGS: 213 10:42:02 -3.850317 12.519844 BFGS: 214 10:42:02 -4.816441 15.398473 BFGS: 215 10:42:02 -4.406954 16.987392 BFGS: 216 10:42:02 -5.540644 12.584187 BFGS: 217 10:42:02 -3.809102 12.203464 BFGS: 218 10:42:02 -4.742904 14.987987 BFGS: 219 10:42:03 -4.488315 16.689698 BFGS: 220 10:42:03 -5.606777 12.843900 BFGS: 221 10:42:03 -3.747147 11.713895 BFGS: 222 10:42:03 -4.636641 13.005244 BFGS: 223 10:42:03 -4.611379 16.211706 BFGS: 224 10:42:03 -5.682976 7.394674 BFGS: 225 10:42:03 -5.426255 12.429875 BFGS: 226 10:42:03 -5.631647 12.478657 BFGS: 227 10:42:03 -3.724402 11.530149 BFGS: 228 10:42:03 -4.618061 12.270612 BFGS: 229 10:42:03 -4.635123 16.115574 BFGS: 230 10:42:03 -5.642985 15.261971 BFGS: 231 10:42:03 -5.274154 13.086268 BFGS: 232 10:42:03 -5.515108 12.456554 BFGS: 233 10:42:04 -3.834197 12.397157 BFGS: 234 10:42:04 -4.788539 15.279801 BFGS: 235 10:42:04 -4.437747 16.876409 BFGS: 236 10:42:04 -5.564223 12.732062 BFGS: 237 10:42:04 -3.786533 12.026984 BFGS: 238 10:42:04 -4.700845 14.518596 BFGS: 239 10:42:04 -4.535571 16.510136 BFGS: 240 10:42:04 -5.651866 11.542749 BFGS: 241 10:42:04 -3.705226 11.373551 BFGS: 242 10:42:04 -4.627219 12.653490 BFGS: 243 10:42:04 -4.623265 16.163743 BFGS: 244 10:42:04 -5.667050 11.859733 BFGS: 245 10:42:04 -5.326702 12.825147 BFGS: 246 10:42:04 -5.558273 12.694375 BFGS: 247 10:42:05 -3.792172 12.071278 BFGS: 248 10:42:05 -4.711305 14.661386 BFGS: 249 10:42:05 -4.523720 16.555632 BFGS: 250 10:42:05 -5.640222 12.181352 BFGS: 251 10:42:05 -3.716412 11.465089 BFGS: 252 10:42:05 -4.618015 12.268608 BFGS: 253 10:42:05 -4.635182 16.115331 BFGS: 254 10:42:05 -5.642845 15.275620 BFGS: 255 10:42:05 -5.273986 13.087122 BFGS: 256 10:42:05 -5.514969 12.456005 BFGS: 257 10:42:05 -3.834336 12.398223 BFGS: 258 10:42:05 -4.788785 15.280998 BFGS: 259 10:42:05 -4.437476 16.877397 BFGS: 260 10:42:05 -5.564009 12.730723 BFGS: 261 10:42:05 -3.786735 12.028577 BFGS: 262 10:42:06 -4.701219 14.524060 BFGS: 263 10:42:06 -4.535146 16.511773 BFGS: 264 10:42:06 -5.651449 11.571559 BFGS: 265 10:42:06 -3.705636 11.376919 BFGS: 266 10:42:06 -4.626633 12.630259 BFGS: 267 10:42:06 -4.624013 16.160713 BFGS: 268 10:42:06 -5.665765 12.111613 BFGS: 269 10:42:06 -5.322144 12.847125 BFGS: 270 10:42:06 -5.554612 12.670941 BFGS: 271 10:42:06 -3.795661 12.098619 BFGS: 272 10:42:06 -4.717814 14.740432 BFGS: 273 10:42:06 -4.516384 16.583638 BFGS: 274 10:42:06 -5.633072 12.437280 BFGS: 275 10:42:06 -3.723084 11.519431 BFGS: 276 10:42:07 -4.617756 12.257141 BFGS: 277 10:42:07 -4.635524 16.113941 BFGS: 278 10:42:07 -5.642042 15.352900 BFGS: 279 10:42:07 -5.273043 13.091919 BFGS: 280 10:42:07 -5.514185 12.452954 BFGS: 281 10:42:07 -3.835117 12.404205 BFGS: 282 10:42:07 -4.790164 15.287655 BFGS: 283 10:42:07 -4.435953 16.882933 BFGS: 284 10:42:07 -5.562809 12.723197 BFGS: 285 10:42:07 -3.787869 12.037495 BFGS: 286 10:42:07 -4.703315 14.554196 BFGS: 287 10:42:07 -4.532765 16.520937 BFGS: 288 10:42:07 -5.649109 11.724074 BFGS: 289 10:42:07 -3.707924 11.395673 BFGS: 290 10:42:08 -4.623763 12.513881 BFGS: 291 10:42:08 -4.627701 16.145759 BFGS: 292 10:42:08 -5.658953 13.285498 BFGS: 293 10:42:08 -5.302274 12.944703 BFGS: 294 10:42:08 -5.538436 12.571264 BFGS: 295 10:42:08 -3.811246 12.220118 BFGS: 296 10:42:08 -4.746883 15.020318 BFGS: 297 10:42:08 -4.483886 16.706273 BFGS: 298 10:42:08 -5.602810 12.858252 BFGS: 299 10:42:08 -3.750767 11.742944 BFGS: 300 10:42:08 -4.641346 13.165791 BFGS: 301 10:42:08 -4.605545 16.235128 BFGS: 302 10:42:08 -5.687710 5.030225 BFGS: 303 10:42:08 -5.497082 12.400368 BFGS: 304 10:42:08 -5.669397 9.719587 BFGS: 305 10:42:09 -4.977756 15.760195 BFGS: 306 10:42:09 -5.478203 17.053862 BFGS: 307 10:42:09 -3.653302 19.108225 BFGS: 308 10:42:09 -5.000700 14.474644 BFGS: 309 10:42:09 -4.375361 13.674597 BFGS: 310 10:42:09 -5.372789 16.100616 BFGS: 311 10:42:09 -3.774604 18.839986 BFGS: 312 10:42:09 -5.114393 13.907117 BFGS: 313 10:42:09 -4.260265 14.707980 BFGS: 314 10:42:09 -5.312292 15.931512 BFGS: 315 10:42:09 -3.845520 18.670692 BFGS: 316 10:42:09 -5.167250 13.636560 BFGS: 317 10:42:10 -4.203837 14.661452 BFGS: 318 10:42:10 -5.261059 15.891573 BFGS: 319 10:42:10 -3.905414 18.520430 BFGS: 320 10:42:10 -5.208022 13.426244 BFGS: 321 10:42:10 -4.159867 14.511780 BFGS: 322 10:42:10 -5.216329 15.886378 BFGS: 323 10:42:10 -3.957366 18.384628 BFGS: 324 10:42:10 -5.242076 13.250546 BFGS: 325 10:42:10 -4.123030 14.339016 BFGS: 326 10:42:10 -5.176480 15.886255 BFGS: 327 10:42:10 -4.003326 18.260209 BFGS: 328 10:42:10 -5.271787 13.098313 BFGS: 329 10:42:10 -4.090886 14.164078 BFGS: 330 10:42:10 -5.140227 15.882333 BFGS: 331 10:42:11 -4.044868 18.144252 BFGS: 332 10:42:11 -5.298547 12.963267 BFGS: 333 10:42:11 -4.061972 13.992600 BFGS: 334 10:42:11 -5.106539 15.872335 BFGS: 335 10:42:11 -4.083248 18.034141 BFGS: 336 10:42:11 -5.323292 12.841573 BFGS: 337 10:42:11 -4.035295 13.825229 BFGS: 338 10:42:11 -5.074567 15.855876 BFGS: 339 10:42:11 -4.119486 17.927524 BFGS: 340 10:42:11 -5.346723 12.730932 BFGS: 341 10:42:11 -4.010109 13.660725 BFGS: 342 10:42:11 -5.043561 15.832888 BFGS: 343 10:42:11 -4.154464 17.822145 BFGS: 344 10:42:11 -5.369430 12.630254 BFGS: 345 10:42:11 -3.985792 13.496926 BFGS: 346 10:42:12 -5.012791 15.803001 BFGS: 347 10:42:12 -4.189028 17.715610 BFGS: 348 10:42:12 -5.391977 12.539717 BFGS: 349 10:42:12 -3.961758 13.330925 BFGS: 350 10:42:12 -4.981445 15.765151 BFGS: 351 10:42:12 -4.224099 17.605048 BFGS: 352 10:42:12 -5.414993 12.461337 BFGS: 353 10:42:12 -3.937368 13.158820 BFGS: 354 10:42:12 -4.948491 15.716970 BFGS: 355 10:42:12 -4.260830 17.486564 BFGS: 356 10:42:12 -5.439296 12.400529 BFGS: 357 10:42:12 -3.911817 12.975009 BFGS: 358 10:42:12 -4.912425 15.653370 BFGS: 359 10:42:12 -4.300884 17.354192 BFGS: 360 10:42:13 -5.466123 12.370181 BFGS: 361 10:42:13 -3.883926 12.770646 BFGS: 362 10:42:13 -4.870748 15.562230 BFGS: 363 10:42:13 -4.347010 17.197606 BFGS: 364 10:42:13 -5.497682 12.401759 BFGS: 365 10:42:13 -3.851676 12.530059 BFGS: 366 10:42:13 -4.818734 15.406908 BFGS: 367 10:42:13 -4.404424 16.996418 BFGS: 368 10:42:13 -5.538763 12.573165 BFGS: 369 10:42:13 -3.810927 12.217643 BFGS: 370 10:42:13 -4.746292 15.015620 BFGS: 371 10:42:13 -4.484543 16.703816 BFGS: 372 10:42:13 -5.603395 12.856657 BFGS: 373 10:42:13 -3.750232 11.738657 BFGS: 374 10:42:14 -4.640628 13.141928 BFGS: 375 10:42:14 -4.606431 16.231576 BFGS: 376 10:42:14 -5.687117 5.390713 BFGS: 377 10:42:14 -5.485207 12.379362 BFGS: 378 10:42:14 -5.664354 10.393852 BFGS: 379 10:42:14 -4.615518 12.156841 BFGS: 380 10:42:14 -5.236239 15.887107 BFGS: 381 10:42:14 -3.934287 18.445587 BFGS: 382 10:42:14 -5.227039 13.328053 BFGS: 383 10:42:14 -4.139301 14.419568 BFGS: 384 10:42:14 -5.194319 15.886492 BFGS: 385 10:42:14 -3.982790 18.316301 BFGS: 386 10:42:14 -5.258537 13.165998 BFGS: 387 10:42:14 -4.105218 14.244398 BFGS: 388 10:42:15 -5.156551 15.884831 BFGS: 389 10:42:15 -4.026194 18.196791 BFGS: 390 10:42:15 -5.286520 13.023628 BFGS: 391 10:42:15 -4.074961 14.071057 BFGS: 392 10:42:15 -5.121796 15.877738 BFGS: 393 10:42:15 -4.065892 18.084292 BFGS: 394 10:42:15 -5.312095 12.896150 BFGS: 395 10:42:15 -4.047358 13.901871 BFGS: 396 10:42:15 -5.089131 15.864263 BFGS: 397 10:42:15 -4.103001 17.976347 BFGS: 398 10:42:15 -5.336054 12.780623 BFGS: 399 10:42:15 -4.021567 13.736269 BFGS: 400 10:42:15 -5.057770 15.844300 BFGS: 401 10:42:15 -4.138454 17.870681 BFGS: 402 10:42:15 -5.359024 12.675416 BFGS: 403 10:42:16 -3.996923 13.572460 BFGS: 404 10:42:16 -5.026984 15.817672 BFGS: 405 10:42:16 -4.173102 17.764996 BFGS: 406 10:42:16 -5.381573 12.580089 BFGS: 407 10:42:16 -3.972833 13.407888 BFGS: 408 10:42:16 -4.996014 15.783687 BFGS: 409 10:42:16 -4.207815 17.656694 BFGS: 410 10:42:16 -5.404287 12.495697 BFGS: 411 10:42:16 -3.948693 13.239164 BFGS: 412 10:42:16 -4.963952 15.740682 BFGS: 413 10:42:16 -4.243614 17.542442 BFGS: 414 10:42:16 -5.427876 12.425789 BFGS: 415 10:42:16 -3.923795 13.061597 BFGS: 416 10:42:16 -4.929552 15.685100 BFGS: 417 10:42:17 -4.281880 17.417410 BFGS: 418 10:42:17 -5.453344 12.379023 BFGS: 419 10:42:17 -3.897166 12.868113 BFGS: 420 10:42:17 -4.890870 15.608981 BFGS: 421 10:42:17 -4.324758 17.273701 BFGS: 422 10:42:17 -5.482345 12.376121 BFGS: 423 10:42:17 -3.867261 12.646850 BFGS: 424 10:42:17 -4.844437 15.491179 BFGS: 425 10:42:17 -4.376066 17.096667 BFGS: 426 10:42:17 -5.518138 12.468898 BFGS: 427 10:42:17 -3.831186 12.374059 BFGS: 428 10:42:17 -4.783193 15.252985 BFGS: 429 10:42:17 -4.443654 16.854889 BFGS: 430 10:42:17 -5.568916 12.760771 BFGS: 431 10:42:18 -3.782111 11.992159 BFGS: 432 10:42:18 -4.692732 14.392697 BFGS: 433 10:42:18 -4.544827 16.474389 BFGS: 434 10:42:18 -5.660871 10.778342 BFGS: 435 10:42:18 -3.696095 11.298448 BFGS: 436 10:42:18 -4.646932 13.344056 BFGS: 437 10:42:18 -4.598698 16.262523 BFGS: 438 10:42:18 -5.690847 2.276385 BFGS: 439 10:42:18 -5.606086 12.847019 BFGS: 440 10:42:18 -5.690657 2.450551 BFGS: 441 10:42:18 -5.689295 3.895094 BFGS: 442 10:42:18 -5.691656 0.078809 BFGS: 443 10:42:18 -5.691657 0.001657 BFGS: 444 10:42:18 -5.691657 0.000001 BFGS: 445 10:42:19 -5.691657 0.000000 BFGS: 446 10:42:19 -5.691657 0.000000 BFGS: 447 10:42:19 -5.691657 0.000000 BFGS: 448 10:42:19 -5.691657 0.000000 BFGS: 449 10:42:19 -5.691657 0.000000 Minimization converged after 449 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.151957135407622e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C'] basis = [[0. 0. 0.]] cellpar = Cell([[1.7879398261768584, -2.3831024520379712e-32, 4.6319209470645626e-32], [-1.2257371431756406e-31, 1.787939826176856, -5.570311311100048e-16], [1.1733391872676071e-31, -5.57031131110005e-16, 1.7879398261768569]]) forces = [[0. 0. 0.]] stress = [-2.15195714e-10 -2.15195714e-10 -2.15195714e-10 -1.48751149e-25 -6.42633576e-33 -2.22828695e-48] energy per atom = -5.583421397277937 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0