element(s): ['Si'] AFLOW prototype label: A_tI8_139_h Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.6881', '0.57703982', '0.8213634'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.8213634 0.8213634 0. ]] spacegroup = 139 cell = [[6.6881, 0, 0], [0, 6.6881, 0], [0, 0, 3.8593]] ========================================= Step Time Energy fmax BFGS: 0 05:13:42 140.011551 20.923612 BFGS: 1 05:13:42 136.928310 20.415889 BFGS: 2 05:13:42 133.954656 19.920781 BFGS: 3 05:13:42 131.084471 19.437693 BFGS: 4 05:13:42 128.312207 18.969160 BFGS: 5 05:13:42 125.631916 18.515340 BFGS: 6 05:13:42 123.038480 18.071241 BFGS: 7 05:13:43 120.522398 17.636132 BFGS: 8 05:13:43 118.071458 17.208879 BFGS: 9 05:13:43 115.683968 16.789271 BFGS: 10 05:13:43 113.358333 16.377107 BFGS: 11 05:13:43 111.091994 15.977283 BFGS: 12 05:13:43 108.868932 15.586435 BFGS: 13 05:13:43 106.684044 15.201880 BFGS: 14 05:13:44 104.538241 14.823505 BFGS: 15 05:13:44 102.431560 14.489378 BFGS: 16 05:13:44 100.373588 14.192673 BFGS: 17 05:13:44 98.372830 13.902522 BFGS: 18 05:13:44 96.424773 13.618541 BFGS: 19 05:13:44 94.520522 13.339794 BFGS: 20 05:13:44 92.659253 13.066138 BFGS: 21 05:13:44 90.840151 12.797435 BFGS: 22 05:13:45 89.062401 12.533553 BFGS: 23 05:13:45 87.325201 12.274363 BFGS: 24 05:13:45 85.627758 12.019742 BFGS: 25 05:13:45 83.969291 11.769572 BFGS: 26 05:13:45 82.349031 11.523738 BFGS: 27 05:13:45 80.766225 11.282130 BFGS: 28 05:13:45 79.220131 11.044640 BFGS: 29 05:13:46 77.710026 10.811166 BFGS: 30 05:13:46 76.235198 10.582042 BFGS: 31 05:13:46 74.794073 10.370746 BFGS: 32 05:13:46 73.385974 10.162794 BFGS: 33 05:13:46 72.009926 9.959838 BFGS: 34 05:13:46 70.662062 9.762204 BFGS: 35 05:13:46 69.339583 9.567788 BFGS: 36 05:13:47 68.042297 9.376509 BFGS: 37 05:13:47 66.769992 9.188292 BFGS: 38 05:13:47 65.522442 9.003063 BFGS: 39 05:13:47 64.299393 8.823566 BFGS: 40 05:13:47 63.100674 8.661188 BFGS: 41 05:13:47 61.928792 8.501558 BFGS: 42 05:13:47 60.782989 8.344596 BFGS: 43 05:13:47 59.661975 8.190012 BFGS: 44 05:13:48 58.565212 8.037758 BFGS: 45 05:13:48 57.492182 7.887788 BFGS: 46 05:13:48 56.442386 7.740056 BFGS: 47 05:13:48 55.415345 7.594517 BFGS: 48 05:13:48 54.410593 7.451127 BFGS: 49 05:13:48 53.427680 7.311047 BFGS: 50 05:13:48 52.465549 7.185359 BFGS: 51 05:13:48 51.524271 7.061270 BFGS: 52 05:13:49 50.603265 6.938758 BFGS: 53 05:13:49 49.701990 6.817801 BFGS: 54 05:13:49 48.819934 6.698379 BFGS: 55 05:13:49 47.956618 6.580468 BFGS: 56 05:13:49 47.111587 6.464049 BFGS: 57 05:13:49 46.284412 6.349099 BFGS: 58 05:13:49 45.474684 6.235598 BFGS: 59 05:13:49 44.682016 6.123525 BFGS: 60 05:13:50 43.906039 6.012858 BFGS: 61 05:13:50 43.146400 5.903579 BFGS: 62 05:13:50 42.402762 5.795665 BFGS: 63 05:13:50 41.674804 5.689098 BFGS: 64 05:13:50 40.962216 5.583858 BFGS: 65 05:13:50 40.264701 5.479926 BFGS: 66 05:13:50 39.581975 5.377281 BFGS: 67 05:13:50 38.913723 5.278504 BFGS: 68 05:13:50 38.259358 5.186007 BFGS: 69 05:13:51 37.618780 5.094873 BFGS: 70 05:13:51 36.991760 5.005075 BFGS: 71 05:13:51 36.378070 4.916583 BFGS: 72 05:13:51 35.777487 4.829370 BFGS: 73 05:13:51 35.189791 4.743410 BFGS: 74 05:13:51 34.614766 4.658676 BFGS: 75 05:13:51 34.052200 4.575144 BFGS: 76 05:13:51 33.501884 4.492789 BFGS: 77 05:13:51 32.963611 4.411586 BFGS: 78 05:13:52 32.437182 4.331514 BFGS: 79 05:13:52 31.922223 4.255443 BFGS: 80 05:13:52 31.416637 4.184064 BFGS: 81 05:13:52 30.919302 4.113544 BFGS: 82 05:13:52 30.430139 4.043868 BFGS: 83 05:13:52 29.949066 3.975021 BFGS: 84 05:13:52 29.476002 3.906986 BFGS: 85 05:13:53 29.010869 3.839751 BFGS: 86 05:13:53 28.553584 3.773299 BFGS: 87 05:13:53 28.104068 3.707619 BFGS: 88 05:13:53 27.662242 3.642696 BFGS: 89 05:13:53 27.228027 3.578517 BFGS: 90 05:13:53 26.801343 3.515069 BFGS: 91 05:13:53 26.382114 3.452341 BFGS: 92 05:13:53 25.970261 3.390321 BFGS: 93 05:13:53 25.565707 3.328996 BFGS: 94 05:13:53 25.168376 3.268355 BFGS: 95 05:13:54 24.778193 3.208388 BFGS: 96 05:13:54 24.395079 3.149084 BFGS: 97 05:13:54 24.018704 3.090421 BFGS: 98 05:13:54 23.648533 3.036253 BFGS: 99 05:13:54 23.283952 2.994297 BFGS: 100 05:13:54 22.925143 2.952972 BFGS: 101 05:13:54 22.572043 2.912258 BFGS: 102 05:13:54 22.224588 2.872138 BFGS: 103 05:13:54 21.882713 2.832597 BFGS: 104 05:13:55 21.546355 2.793617 BFGS: 105 05:13:55 21.215449 2.755185 BFGS: 106 05:13:55 20.889931 2.717285 BFGS: 107 05:13:55 20.569737 2.679904 BFGS: 108 05:13:55 20.254803 2.643029 BFGS: 109 05:13:55 19.945066 2.606646 BFGS: 110 05:13:55 19.640462 2.570743 BFGS: 111 05:13:55 19.340930 2.535310 BFGS: 112 05:13:55 19.046405 2.500334 BFGS: 113 05:13:56 18.756827 2.465805 BFGS: 114 05:13:56 18.472133 2.431712 BFGS: 115 05:13:56 18.192263 2.398046 BFGS: 116 05:13:56 17.917156 2.364797 BFGS: 117 05:13:56 17.646753 2.331954 BFGS: 118 05:13:56 17.380993 2.299511 BFGS: 119 05:13:56 17.119818 2.267457 BFGS: 120 05:13:56 16.863170 2.235785 BFGS: 121 05:13:56 16.610991 2.204487 BFGS: 122 05:13:56 16.363225 2.173554 BFGS: 123 05:13:57 16.119815 2.142979 BFGS: 124 05:13:57 15.880705 2.112756 BFGS: 125 05:13:57 15.645840 2.082876 BFGS: 126 05:13:57 15.415167 2.053334 BFGS: 127 05:13:57 15.188631 2.024122 BFGS: 128 05:13:57 14.966179 1.995235 BFGS: 129 05:13:57 14.747759 1.966666 BFGS: 130 05:13:57 14.533320 1.938408 BFGS: 131 05:13:58 14.322810 1.910457 BFGS: 132 05:13:58 14.116180 1.882806 BFGS: 133 05:13:58 13.913378 1.855450 BFGS: 134 05:13:58 13.714358 1.828384 BFGS: 135 05:13:58 13.519069 1.801603 BFGS: 136 05:13:58 13.327464 1.775100 BFGS: 137 05:13:58 13.139496 1.748873 BFGS: 138 05:13:58 12.955120 1.722915 BFGS: 139 05:13:58 12.774288 1.697221 BFGS: 140 05:13:59 12.596956 1.671789 BFGS: 141 05:13:59 12.423079 1.646612 BFGS: 142 05:13:59 12.252614 1.621687 BFGS: 143 05:13:59 12.085516 1.597010 BFGS: 144 05:13:59 11.921743 1.572575 BFGS: 145 05:13:59 11.761238 1.550605 BFGS: 146 05:13:59 11.603734 1.534494 BFGS: 147 05:13:59 11.449215 1.518533 BFGS: 148 05:13:59 11.297631 1.502719 BFGS: 149 05:13:59 11.148933 1.487051 BFGS: 150 05:14:00 11.003073 1.471526 BFGS: 151 05:14:00 10.860003 1.456142 BFGS: 152 05:14:00 10.719677 1.440897 BFGS: 153 05:14:00 10.582050 1.425789 BFGS: 154 05:14:00 10.447077 1.410815 BFGS: 155 05:14:00 10.314714 1.395974 BFGS: 156 05:14:00 10.184919 1.381264 BFGS: 157 05:14:00 10.057650 1.366682 BFGS: 158 05:14:00 9.932865 1.352226 BFGS: 159 05:14:01 9.810524 1.337895 BFGS: 160 05:14:01 9.690587 1.323686 BFGS: 161 05:14:01 9.573015 1.309598 BFGS: 162 05:14:01 9.457771 1.295628 BFGS: 163 05:14:01 9.344815 1.281775 BFGS: 164 05:14:01 9.234113 1.268036 BFGS: 165 05:14:01 9.125626 1.254411 BFGS: 166 05:14:01 9.019321 1.240897 BFGS: 167 05:14:02 8.914792 1.233260 BFGS: 168 05:14:02 8.811558 1.225682 BFGS: 169 05:14:02 8.709599 1.218095 BFGS: 170 05:14:02 8.608895 1.210503 BFGS: 171 05:14:02 8.509428 1.202908 BFGS: 172 05:14:02 8.411181 1.195313 BFGS: 173 05:14:02 8.314136 1.187719 BFGS: 174 05:14:02 8.218278 1.180128 BFGS: 175 05:14:03 8.123589 1.172543 BFGS: 176 05:14:03 8.030055 1.164965 BFGS: 177 05:14:03 7.937660 1.157395 BFGS: 178 05:14:03 7.846341 1.149835 BFGS: 179 05:14:03 7.755942 1.142339 BFGS: 180 05:14:03 7.666437 1.134920 BFGS: 181 05:14:03 7.577817 1.127576 BFGS: 182 05:14:03 7.490055 1.120305 BFGS: 183 05:14:03 7.403100 1.113073 BFGS: 184 05:14:04 7.316941 1.105870 BFGS: 185 05:14:04 7.231571 1.098697 BFGS: 186 05:14:04 7.146985 1.091554 BFGS: 187 05:14:04 7.063176 1.084440 BFGS: 188 05:14:04 6.980137 1.077355 BFGS: 189 05:14:04 6.897862 1.070300 BFGS: 190 05:14:04 6.816346 1.063273 BFGS: 191 05:14:04 6.735581 1.056274 BFGS: 192 05:14:04 6.655562 1.049304 BFGS: 193 05:14:05 6.576284 1.042361 BFGS: 194 05:14:05 6.497739 1.035447 BFGS: 195 05:14:05 6.419922 1.028560 BFGS: 196 05:14:05 6.342828 1.021701 BFGS: 197 05:14:05 6.266451 1.014869 BFGS: 198 05:14:05 6.190785 1.008065 BFGS: 199 05:14:05 6.115825 1.001287 BFGS: 200 05:14:05 6.041565 0.994535 BFGS: 201 05:14:05 5.968000 0.987811 BFGS: 202 05:14:06 5.895125 0.981112 BFGS: 203 05:14:06 5.822934 0.974440 BFGS: 204 05:14:06 5.751422 0.967794 BFGS: 205 05:14:06 5.680583 0.961173 BFGS: 206 05:14:06 5.610414 0.954578 BFGS: 207 05:14:06 5.540908 0.948009 BFGS: 208 05:14:06 5.472062 0.941464 BFGS: 209 05:14:06 5.403869 0.934945 BFGS: 210 05:14:06 5.336325 0.928451 BFGS: 211 05:14:07 5.269425 0.921981 BFGS: 212 05:14:07 5.203164 0.915536 BFGS: 213 05:14:07 5.137539 0.909116 BFGS: 214 05:14:07 5.072543 0.902720 BFGS: 215 05:14:07 5.008172 0.896348 BFGS: 216 05:14:07 4.944423 0.889999 BFGS: 217 05:14:07 4.881289 0.883675 BFGS: 218 05:14:07 4.818767 0.877375 BFGS: 219 05:14:08 4.756852 0.871098 BFGS: 220 05:14:08 4.695541 0.864844 BFGS: 221 05:14:08 4.634827 0.858614 BFGS: 222 05:14:08 4.574708 0.852407 BFGS: 223 05:14:08 4.515179 0.846223 BFGS: 224 05:14:08 4.456235 0.840062 BFGS: 225 05:14:08 4.397872 0.833924 BFGS: 226 05:14:09 4.340087 0.827808 BFGS: 227 05:14:09 4.282875 0.821715 BFGS: 228 05:14:09 4.226231 0.815645 BFGS: 229 05:14:09 4.170152 0.809597 BFGS: 230 05:14:09 4.114634 0.803571 BFGS: 231 05:14:09 4.059673 0.797568 BFGS: 232 05:14:09 4.005264 0.791586 BFGS: 233 05:14:09 3.951404 0.785627 BFGS: 234 05:14:09 3.898088 0.779689 BFGS: 235 05:14:10 3.845314 0.773774 BFGS: 236 05:14:10 3.793076 0.767880 BFGS: 237 05:14:10 3.741371 0.762008 BFGS: 238 05:14:10 3.690196 0.756157 BFGS: 239 05:14:10 3.639546 0.750328 BFGS: 240 05:14:10 3.589417 0.744521 BFGS: 241 05:14:10 3.539807 0.738735 BFGS: 242 05:14:10 3.490710 0.732970 BFGS: 243 05:14:10 3.442123 0.727226 BFGS: 244 05:14:10 3.394044 0.721504 BFGS: 245 05:14:10 3.346466 0.715803 BFGS: 246 05:14:10 3.299389 0.710123 BFGS: 247 05:14:11 3.252806 0.704464 BFGS: 248 05:14:11 3.206716 0.698826 BFGS: 249 05:14:11 3.161113 0.693209 BFGS: 250 05:14:11 3.115995 0.687613 BFGS: 251 05:14:11 3.071359 0.682038 BFGS: 252 05:14:11 3.027199 0.676483 BFGS: 253 05:14:11 2.983513 0.670950 BFGS: 254 05:14:11 2.940298 0.665437 BFGS: 255 05:14:11 2.897549 0.659945 BFGS: 256 05:14:12 2.855263 0.654473 BFGS: 257 05:14:12 2.813437 0.649023 BFGS: 258 05:14:12 2.772067 0.643592 BFGS: 259 05:14:12 2.731149 0.638183 BFGS: 260 05:14:12 2.690680 0.632794 BFGS: 261 05:14:12 2.650657 0.627425 BFGS: 262 05:14:12 2.611076 0.622077 BFGS: 263 05:14:12 2.571933 0.616750 BFGS: 264 05:14:12 2.533225 0.611443 BFGS: 265 05:14:13 2.494949 0.606156 BFGS: 266 05:14:13 2.457101 0.600890 BFGS: 267 05:14:13 2.419677 0.595644 BFGS: 268 05:14:13 2.382675 0.590418 BFGS: 269 05:14:13 2.346090 0.585213 BFGS: 270 05:14:13 2.309920 0.580028 BFGS: 271 05:14:13 2.274161 0.574863 BFGS: 272 05:14:13 2.238809 0.569719 BFGS: 273 05:14:13 2.203861 0.564595 BFGS: 274 05:14:13 2.169313 0.559491 BFGS: 275 05:14:14 2.135163 0.554407 BFGS: 276 05:14:14 2.101407 0.549344 BFGS: 277 05:14:14 2.068041 0.544300 BFGS: 278 05:14:14 2.035062 0.539277 BFGS: 279 05:14:14 2.002467 0.534274 BFGS: 280 05:14:14 1.970252 0.529291 BFGS: 281 05:14:14 1.938414 0.524328 BFGS: 282 05:14:14 1.906949 0.519385 BFGS: 283 05:14:15 1.875855 0.514462 BFGS: 284 05:14:15 1.845128 0.509559 BFGS: 285 05:14:15 1.814764 0.504675 BFGS: 286 05:14:15 1.784760 0.499812 BFGS: 287 05:14:15 1.755113 0.494969 BFGS: 288 05:14:15 1.725819 0.490146 BFGS: 289 05:14:16 1.696876 0.485342 BFGS: 290 05:14:16 1.668280 0.480559 BFGS: 291 05:14:16 1.640027 0.475795 BFGS: 292 05:14:16 1.612115 0.471050 BFGS: 293 05:14:16 1.584540 0.466326 BFGS: 294 05:14:16 1.557298 0.461621 BFGS: 295 05:14:16 1.530388 0.456936 BFGS: 296 05:14:16 1.503804 0.452270 BFGS: 297 05:14:17 1.477545 0.447624 BFGS: 298 05:14:17 1.451607 0.442998 BFGS: 299 05:14:17 1.425987 0.438391 BFGS: 300 05:14:17 1.400681 0.433803 BFGS: 301 05:14:17 1.375687 0.429235 BFGS: 302 05:14:17 1.351001 0.424686 BFGS: 303 05:14:17 1.326620 0.420156 BFGS: 304 05:14:18 1.302542 0.415646 BFGS: 305 05:14:18 1.278763 0.411154 BFGS: 306 05:14:18 1.255279 0.406682 BFGS: 307 05:14:18 1.232089 0.402229 BFGS: 308 05:14:18 1.209188 0.397795 BFGS: 309 05:14:18 1.186574 0.393380 BFGS: 310 05:14:19 1.164245 0.388984 BFGS: 311 05:14:19 1.142196 0.384607 BFGS: 312 05:14:19 1.120426 0.380248 BFGS: 313 05:14:19 1.098931 0.375908 BFGS: 314 05:14:19 1.077708 0.371587 BFGS: 315 05:14:20 1.056755 0.367285 BFGS: 316 05:14:20 1.036068 0.363001 BFGS: 317 05:14:20 1.015645 0.358735 BFGS: 318 05:14:20 0.995484 0.354488 BFGS: 319 05:14:20 0.975581 0.350259 BFGS: 320 05:14:21 0.955933 0.346049 BFGS: 321 05:14:21 0.936539 0.341857 BFGS: 322 05:14:21 0.917396 0.337682 BFGS: 323 05:14:21 0.898500 0.333526 BFGS: 324 05:14:21 0.879850 0.329388 BFGS: 325 05:14:22 0.861442 0.325268 BFGS: 326 05:14:22 0.843275 0.321166 BFGS: 327 05:14:22 0.825346 0.317081 BFGS: 328 05:14:22 0.807652 0.313014 BFGS: 329 05:14:23 0.790191 0.308965 BFGS: 330 05:14:23 0.772961 0.304934 BFGS: 331 05:14:23 0.755960 0.300919 BFGS: 332 05:14:24 0.739185 0.296923 BFGS: 333 05:14:24 0.722634 0.292943 BFGS: 334 05:14:24 0.706305 0.288981 BFGS: 335 05:14:24 0.690196 0.285036 BFGS: 336 05:14:24 0.674305 0.281108 BFGS: 337 05:14:25 0.658629 0.277197 BFGS: 338 05:14:25 0.643167 0.273303 BFGS: 339 05:14:25 0.627917 0.269426 BFGS: 340 05:14:25 0.612876 0.265566 BFGS: 341 05:14:25 0.598044 0.261723 BFGS: 342 05:14:26 0.583417 0.257896 BFGS: 343 05:14:26 0.568995 0.254086 BFGS: 344 05:14:26 0.554776 0.250292 BFGS: 345 05:14:27 0.540758 0.246515 BFGS: 346 05:14:27 0.526939 0.242754 BFGS: 347 05:14:27 0.513318 0.239010 BFGS: 348 05:14:27 0.499893 0.235282 BFGS: 349 05:14:28 0.486663 0.231570 BFGS: 350 05:14:28 0.473626 0.227874 BFGS: 351 05:14:28 0.460781 0.224194 BFGS: 352 05:14:28 0.448127 0.220530 BFGS: 353 05:14:28 0.435662 0.216882 BFGS: 354 05:14:29 0.423385 0.213250 BFGS: 355 05:14:29 0.411295 0.209633 BFGS: 356 05:14:29 0.399391 0.206033 BFGS: 357 05:14:29 0.387671 0.202448 BFGS: 358 05:14:30 0.376129 0.198880 BFGS: 359 05:14:30 0.364775 0.195333 BFGS: 360 05:14:30 0.353608 0.191807 BFGS: 361 05:14:31 0.342628 0.188302 BFGS: 362 05:14:31 0.331832 0.184818 BFGS: 363 05:14:32 0.321222 0.181355 BFGS: 364 05:14:32 0.310796 0.177912 BFGS: 365 05:14:32 0.300553 0.174490 BFGS: 366 05:14:33 0.290494 0.171088 BFGS: 367 05:14:33 0.280617 0.167707 BFGS: 368 05:14:33 0.270921 0.164345 BFGS: 369 05:14:33 0.261407 0.161004 BFGS: 370 05:14:34 0.252073 0.157683 BFGS: 371 05:14:34 0.242919 0.154381 BFGS: 372 05:14:34 0.233944 0.151100 BFGS: 373 05:14:35 0.225148 0.147838 BFGS: 374 05:14:35 0.216529 0.144595 BFGS: 375 05:14:35 0.208089 0.141372 BFGS: 376 05:14:35 0.199825 0.138168 BFGS: 377 05:14:36 0.191738 0.134984 BFGS: 378 05:14:36 0.183826 0.131818 BFGS: 379 05:14:37 0.176090 0.128672 BFGS: 380 05:14:37 0.168528 0.125545 BFGS: 381 05:14:38 0.161140 0.122436 BFGS: 382 05:14:38 0.153926 0.119346 BFGS: 383 05:14:39 0.146885 0.116275 BFGS: 384 05:14:39 0.140016 0.113223 BFGS: 385 05:14:39 0.133319 0.110189 BFGS: 386 05:14:40 0.126793 0.107173 BFGS: 387 05:14:40 0.120438 0.104176 BFGS: 388 05:14:41 0.114253 0.101197 BFGS: 389 05:14:41 0.108238 0.098236 BFGS: 390 05:14:41 0.102392 0.095293 BFGS: 391 05:14:42 0.096714 0.092368 BFGS: 392 05:14:42 0.091205 0.089461 BFGS: 393 05:14:42 0.085863 0.086572 BFGS: 394 05:14:43 0.080688 0.083700 BFGS: 395 05:14:43 0.075679 0.080846 BFGS: 396 05:14:44 0.070836 0.078010 BFGS: 397 05:14:44 0.066159 0.075191 BFGS: 398 05:14:45 0.061646 0.072390 BFGS: 399 05:14:45 0.057297 0.069606 BFGS: 400 05:14:45 0.053113 0.066839 BFGS: 401 05:14:46 0.049091 0.064089 BFGS: 402 05:14:46 0.045233 0.061356 BFGS: 403 05:14:46 0.041536 0.058641 BFGS: 404 05:14:46 0.038001 0.055942 BFGS: 405 05:14:47 0.034627 0.053260 BFGS: 406 05:14:47 0.031413 0.050595 BFGS: 407 05:14:47 0.028360 0.047946 BFGS: 408 05:14:48 0.025466 0.045315 BFGS: 409 05:14:48 0.022730 0.042699 BFGS: 410 05:14:48 0.020154 0.040101 BFGS: 411 05:14:49 0.017734 0.037518 BFGS: 412 05:14:49 0.015473 0.034952 BFGS: 413 05:14:49 0.013367 0.032402 BFGS: 414 05:14:50 0.011418 0.029868 BFGS: 415 05:14:50 0.009625 0.027351 BFGS: 416 05:14:50 0.007987 0.024849 BFGS: 417 05:14:51 0.006503 0.022364 BFGS: 418 05:14:51 0.005173 0.019894 BFGS: 419 05:14:51 0.003996 0.017440 BFGS: 420 05:14:52 0.002973 0.015002 BFGS: 421 05:14:52 0.002101 0.012579 BFGS: 422 05:14:52 0.001381 0.010172 BFGS: 423 05:14:53 0.000812 0.007781 BFGS: 424 05:14:53 0.000394 0.005405 BFGS: 425 05:14:53 0.000126 0.003044 BFGS: 426 05:14:53 0.000007 0.000699 BFGS: 427 05:14:54 0.000000 0.000002 BFGS: 428 05:14:54 0.000000 0.000000 Minimization converged after 428 steps. Maximum force component: 2.2292315206884115e-10 eV/Angstrom Maximum stress component: 6.8902392825161854e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.89489844e-01 7.89489844e-01 1.22022660e-32] [2.10510156e-01 2.10510156e-01 0.00000000e+00] [2.10510156e-01 7.89489844e-01 1.04590851e-32] [7.89489844e-01 2.10510156e-01 0.00000000e+00] [2.89489844e-01 2.89489844e-01 5.00000000e-01] [7.10510156e-01 7.10510156e-01 5.00000000e-01] [7.10510156e-01 2.89489844e-01 5.00000000e-01] [2.89489844e-01 7.10510156e-01 5.00000000e-01]] cellpar = Cell([[17.959923344386066, -3.2091048835171626e-35, -1.0016947450464889e-30], [-1.798461777849668e-35, 17.959923344386066, -2.4869005939000176e-16], [2.1423458234313297e-31, -1.1055666150028398e-16, 14.141908011719996]]) forces = [[ 2.22923152e-10 2.22923152e-10 -3.08680585e-27] [-2.22923152e-10 -2.22923152e-10 3.08680585e-27] [-2.22923152e-10 2.22923152e-10 -3.08680585e-27] [ 2.22923152e-10 -2.22923152e-10 3.08680585e-27] [ 2.22923152e-10 2.22923152e-10 -3.08680585e-27] [-2.22923152e-10 -2.22923152e-10 3.08680585e-27] [-2.22923152e-10 2.22923152e-10 -3.08680585e-27] [ 2.22923152e-10 -2.22923152e-10 3.08680585e-27]] stress = [-2.77279688e-13 -2.77279688e-13 -6.89023928e-12 -5.83066222e-28 7.58277142e-37 7.15865405e-53] energy per atom = 0.0 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0