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 17:20:34 140.011551 20.9236 BFGS: 1 17:20:34 136.928310 20.4159 BFGS: 2 17:20:34 133.954656 19.9208 BFGS: 3 17:20:34 131.084471 19.4377 BFGS: 4 17:20:34 128.312207 18.9692 BFGS: 5 17:20:34 125.631916 18.5153 BFGS: 6 17:20:34 123.038480 18.0712 BFGS: 7 17:20:34 120.522398 17.6361 BFGS: 8 17:20:34 118.071458 17.2089 BFGS: 9 17:20:34 115.683968 16.7893 BFGS: 10 17:20:34 113.358333 16.3771 BFGS: 11 17:20:34 111.091994 15.9773 BFGS: 12 17:20:34 108.868932 15.5864 BFGS: 13 17:20:34 106.684044 15.2019 BFGS: 14 17:20:34 104.538241 14.8235 BFGS: 15 17:20:34 102.431560 14.4894 BFGS: 16 17:20:34 100.373588 14.1927 BFGS: 17 17:20:34 98.372830 13.9025 BFGS: 18 17:20:34 96.424773 13.6185 BFGS: 19 17:20:34 94.520522 13.3398 BFGS: 20 17:20:34 92.659253 13.0661 BFGS: 21 17:20:34 90.840151 12.7974 BFGS: 22 17:20:34 89.062401 12.5336 BFGS: 23 17:20:34 87.325201 12.2744 BFGS: 24 17:20:34 85.627758 12.0197 BFGS: 25 17:20:34 83.969291 11.7696 BFGS: 26 17:20:34 82.349031 11.5237 BFGS: 27 17:20:34 80.766225 11.2821 BFGS: 28 17:20:34 79.220131 11.0446 BFGS: 29 17:20:34 77.710026 10.8112 BFGS: 30 17:20:34 76.235198 10.5820 BFGS: 31 17:20:34 74.794073 10.3707 BFGS: 32 17:20:34 73.385974 10.1628 BFGS: 33 17:20:34 72.009926 9.9598 BFGS: 34 17:20:34 70.662062 9.7622 BFGS: 35 17:20:34 69.339583 9.5678 BFGS: 36 17:20:34 68.042297 9.3765 BFGS: 37 17:20:34 66.769992 9.1883 BFGS: 38 17:20:34 65.522442 9.0031 BFGS: 39 17:20:34 64.299393 8.8236 BFGS: 40 17:20:34 63.100674 8.6612 BFGS: 41 17:20:34 61.928792 8.5016 BFGS: 42 17:20:34 60.782989 8.3446 BFGS: 43 17:20:34 59.661975 8.1900 BFGS: 44 17:20:34 58.565212 8.0378 BFGS: 45 17:20:34 57.492182 7.8878 BFGS: 46 17:20:34 56.442386 7.7401 BFGS: 47 17:20:34 55.415345 7.5945 BFGS: 48 17:20:34 54.410593 7.4511 BFGS: 49 17:20:34 53.427680 7.3110 BFGS: 50 17:20:34 52.465549 7.1854 BFGS: 51 17:20:34 51.524271 7.0613 BFGS: 52 17:20:34 50.603265 6.9388 BFGS: 53 17:20:34 49.701990 6.8178 BFGS: 54 17:20:34 48.819934 6.6984 BFGS: 55 17:20:34 47.956618 6.5805 BFGS: 56 17:20:34 47.111587 6.4640 BFGS: 57 17:20:34 46.284412 6.3491 BFGS: 58 17:20:34 45.474684 6.2356 BFGS: 59 17:20:34 44.682016 6.1235 BFGS: 60 17:20:34 43.906039 6.0129 BFGS: 61 17:20:34 43.146400 5.9036 BFGS: 62 17:20:34 42.402762 5.7957 BFGS: 63 17:20:34 41.674804 5.6891 BFGS: 64 17:20:34 40.962216 5.5839 BFGS: 65 17:20:34 40.264701 5.4799 BFGS: 66 17:20:34 39.581975 5.3773 BFGS: 67 17:20:34 38.913723 5.2785 BFGS: 68 17:20:34 38.259358 5.1860 BFGS: 69 17:20:34 37.618780 5.0949 BFGS: 70 17:20:34 36.991760 5.0051 BFGS: 71 17:20:34 36.378070 4.9166 BFGS: 72 17:20:34 35.777487 4.8294 BFGS: 73 17:20:34 35.189791 4.7434 BFGS: 74 17:20:34 34.614766 4.6587 BFGS: 75 17:20:34 34.052200 4.5751 BFGS: 76 17:20:34 33.501884 4.4928 BFGS: 77 17:20:34 32.963611 4.4116 BFGS: 78 17:20:34 32.437182 4.3315 BFGS: 79 17:20:34 31.922223 4.2554 BFGS: 80 17:20:34 31.416637 4.1841 BFGS: 81 17:20:34 30.919302 4.1135 BFGS: 82 17:20:34 30.430139 4.0439 BFGS: 83 17:20:34 29.949066 3.9750 BFGS: 84 17:20:34 29.476002 3.9070 BFGS: 85 17:20:35 29.010869 3.8398 BFGS: 86 17:20:35 28.553584 3.7733 BFGS: 87 17:20:35 28.104068 3.7076 BFGS: 88 17:20:35 27.662242 3.6427 BFGS: 89 17:20:35 27.228027 3.5785 BFGS: 90 17:20:35 26.801343 3.5151 BFGS: 91 17:20:35 26.382114 3.4523 BFGS: 92 17:20:35 25.970261 3.3903 BFGS: 93 17:20:35 25.565707 3.3290 BFGS: 94 17:20:35 25.168376 3.2684 BFGS: 95 17:20:35 24.778193 3.2084 BFGS: 96 17:20:35 24.395079 3.1491 BFGS: 97 17:20:35 24.018704 3.0904 BFGS: 98 17:20:35 23.648533 3.0363 BFGS: 99 17:20:35 23.283952 2.9943 BFGS: 100 17:20:35 22.925143 2.9530 BFGS: 101 17:20:35 22.572043 2.9123 BFGS: 102 17:20:35 22.224588 2.8721 BFGS: 103 17:20:35 21.882713 2.8326 BFGS: 104 17:20:35 21.546355 2.7936 BFGS: 105 17:20:35 21.215449 2.7552 BFGS: 106 17:20:35 20.889931 2.7173 BFGS: 107 17:20:35 20.569737 2.6799 BFGS: 108 17:20:35 20.254803 2.6430 BFGS: 109 17:20:35 19.945066 2.6066 BFGS: 110 17:20:35 19.640462 2.5707 BFGS: 111 17:20:35 19.340930 2.5353 BFGS: 112 17:20:35 19.046405 2.5003 BFGS: 113 17:20:35 18.756827 2.4658 BFGS: 114 17:20:35 18.472133 2.4317 BFGS: 115 17:20:35 18.192263 2.3980 BFGS: 116 17:20:35 17.917156 2.3648 BFGS: 117 17:20:35 17.646753 2.3320 BFGS: 118 17:20:35 17.380993 2.2995 BFGS: 119 17:20:35 17.119818 2.2675 BFGS: 120 17:20:35 16.863170 2.2358 BFGS: 121 17:20:35 16.610991 2.2045 BFGS: 122 17:20:35 16.363225 2.1736 BFGS: 123 17:20:35 16.119815 2.1430 BFGS: 124 17:20:35 15.880705 2.1128 BFGS: 125 17:20:35 15.645840 2.0829 BFGS: 126 17:20:35 15.415167 2.0533 BFGS: 127 17:20:35 15.188631 2.0241 BFGS: 128 17:20:35 14.966179 1.9952 BFGS: 129 17:20:35 14.747759 1.9667 BFGS: 130 17:20:35 14.533320 1.9384 BFGS: 131 17:20:35 14.322810 1.9105 BFGS: 132 17:20:35 14.116180 1.8828 BFGS: 133 17:20:35 13.913378 1.8555 BFGS: 134 17:20:35 13.714358 1.8284 BFGS: 135 17:20:35 13.519069 1.8016 BFGS: 136 17:20:35 13.327464 1.7751 BFGS: 137 17:20:35 13.139496 1.7489 BFGS: 138 17:20:35 12.955120 1.7229 BFGS: 139 17:20:35 12.774288 1.6972 BFGS: 140 17:20:35 12.596956 1.6718 BFGS: 141 17:20:35 12.423079 1.6466 BFGS: 142 17:20:35 12.252614 1.6217 BFGS: 143 17:20:35 12.085516 1.5970 BFGS: 144 17:20:35 11.921743 1.5726 BFGS: 145 17:20:35 11.761238 1.5506 BFGS: 146 17:20:35 11.603734 1.5345 BFGS: 147 17:20:35 11.449215 1.5185 BFGS: 148 17:20:35 11.297631 1.5027 BFGS: 149 17:20:35 11.148933 1.4871 BFGS: 150 17:20:35 11.003073 1.4715 BFGS: 151 17:20:35 10.860003 1.4561 BFGS: 152 17:20:35 10.719677 1.4409 BFGS: 153 17:20:35 10.582050 1.4258 BFGS: 154 17:20:35 10.447077 1.4108 BFGS: 155 17:20:35 10.314714 1.3960 BFGS: 156 17:20:35 10.184919 1.3813 BFGS: 157 17:20:35 10.057650 1.3667 BFGS: 158 17:20:35 9.932865 1.3522 BFGS: 159 17:20:35 9.810524 1.3379 BFGS: 160 17:20:35 9.690587 1.3237 BFGS: 161 17:20:35 9.573015 1.3096 BFGS: 162 17:20:35 9.457771 1.2956 BFGS: 163 17:20:35 9.344815 1.2818 BFGS: 164 17:20:35 9.234113 1.2680 BFGS: 165 17:20:35 9.125626 1.2544 BFGS: 166 17:20:35 9.019321 1.2409 BFGS: 167 17:20:35 8.914792 1.2333 BFGS: 168 17:20:35 8.811558 1.2257 BFGS: 169 17:20:35 8.709599 1.2181 BFGS: 170 17:20:35 8.608895 1.2105 BFGS: 171 17:20:35 8.509428 1.2029 BFGS: 172 17:20:35 8.411181 1.1953 BFGS: 173 17:20:35 8.314136 1.1877 BFGS: 174 17:20:35 8.218278 1.1801 BFGS: 175 17:20:35 8.123589 1.1725 BFGS: 176 17:20:35 8.030055 1.1650 BFGS: 177 17:20:35 7.937660 1.1574 BFGS: 178 17:20:35 7.846341 1.1498 BFGS: 179 17:20:35 7.755942 1.1423 BFGS: 180 17:20:35 7.666437 1.1349 BFGS: 181 17:20:35 7.577817 1.1276 BFGS: 182 17:20:35 7.490055 1.1203 BFGS: 183 17:20:35 7.403100 1.1131 BFGS: 184 17:20:35 7.316941 1.1059 BFGS: 185 17:20:35 7.231571 1.0987 BFGS: 186 17:20:35 7.146985 1.0916 BFGS: 187 17:20:35 7.063176 1.0844 BFGS: 188 17:20:35 6.980137 1.0774 BFGS: 189 17:20:35 6.897862 1.0703 BFGS: 190 17:20:35 6.816346 1.0633 BFGS: 191 17:20:35 6.735581 1.0563 BFGS: 192 17:20:35 6.655562 1.0493 BFGS: 193 17:20:35 6.576284 1.0424 BFGS: 194 17:20:35 6.497739 1.0354 BFGS: 195 17:20:35 6.419922 1.0286 BFGS: 196 17:20:35 6.342828 1.0217 BFGS: 197 17:20:35 6.266451 1.0149 BFGS: 198 17:20:35 6.190785 1.0081 BFGS: 199 17:20:35 6.115825 1.0013 BFGS: 200 17:20:35 6.041565 0.9945 BFGS: 201 17:20:35 5.968000 0.9878 BFGS: 202 17:20:35 5.895125 0.9811 BFGS: 203 17:20:35 5.822934 0.9744 BFGS: 204 17:20:35 5.751422 0.9678 BFGS: 205 17:20:35 5.680583 0.9612 BFGS: 206 17:20:35 5.610414 0.9546 BFGS: 207 17:20:35 5.540908 0.9480 BFGS: 208 17:20:35 5.472062 0.9415 BFGS: 209 17:20:35 5.403869 0.9349 BFGS: 210 17:20:35 5.336325 0.9285 BFGS: 211 17:20:35 5.269425 0.9220 BFGS: 212 17:20:35 5.203164 0.9155 BFGS: 213 17:20:35 5.137539 0.9091 BFGS: 214 17:20:35 5.072543 0.9027 BFGS: 215 17:20:35 5.008172 0.8963 BFGS: 216 17:20:35 4.944423 0.8900 BFGS: 217 17:20:35 4.881289 0.8837 BFGS: 218 17:20:35 4.818767 0.8774 BFGS: 219 17:20:35 4.756852 0.8711 BFGS: 220 17:20:35 4.695541 0.8648 BFGS: 221 17:20:35 4.634827 0.8586 BFGS: 222 17:20:35 4.574708 0.8524 BFGS: 223 17:20:35 4.515179 0.8462 BFGS: 224 17:20:35 4.456235 0.8401 BFGS: 225 17:20:35 4.397872 0.8339 BFGS: 226 17:20:35 4.340087 0.8278 BFGS: 227 17:20:35 4.282875 0.8217 BFGS: 228 17:20:35 4.226231 0.8156 BFGS: 229 17:20:35 4.170152 0.8096 BFGS: 230 17:20:35 4.114634 0.8036 BFGS: 231 17:20:35 4.059673 0.7976 BFGS: 232 17:20:35 4.005264 0.7916 BFGS: 233 17:20:35 3.951404 0.7856 BFGS: 234 17:20:35 3.898088 0.7797 BFGS: 235 17:20:35 3.845314 0.7738 BFGS: 236 17:20:35 3.793076 0.7679 BFGS: 237 17:20:35 3.741371 0.7620 BFGS: 238 17:20:35 3.690196 0.7562 BFGS: 239 17:20:35 3.639546 0.7503 BFGS: 240 17:20:35 3.589417 0.7445 BFGS: 241 17:20:35 3.539807 0.7387 BFGS: 242 17:20:35 3.490710 0.7330 BFGS: 243 17:20:35 3.442123 0.7272 BFGS: 244 17:20:35 3.394044 0.7215 BFGS: 245 17:20:35 3.346466 0.7158 BFGS: 246 17:20:35 3.299389 0.7101 BFGS: 247 17:20:36 3.252806 0.7045 BFGS: 248 17:20:36 3.206716 0.6988 BFGS: 249 17:20:36 3.161113 0.6932 BFGS: 250 17:20:36 3.115995 0.6876 BFGS: 251 17:20:36 3.071359 0.6820 BFGS: 252 17:20:36 3.027199 0.6765 BFGS: 253 17:20:36 2.983513 0.6709 BFGS: 254 17:20:36 2.940298 0.6654 BFGS: 255 17:20:36 2.897549 0.6599 BFGS: 256 17:20:36 2.855263 0.6545 BFGS: 257 17:20:36 2.813437 0.6490 BFGS: 258 17:20:36 2.772067 0.6436 BFGS: 259 17:20:36 2.731149 0.6382 BFGS: 260 17:20:36 2.690680 0.6328 BFGS: 261 17:20:36 2.650657 0.6274 BFGS: 262 17:20:36 2.611076 0.6221 BFGS: 263 17:20:36 2.571933 0.6167 BFGS: 264 17:20:36 2.533225 0.6114 BFGS: 265 17:20:36 2.494949 0.6062 BFGS: 266 17:20:36 2.457101 0.6009 BFGS: 267 17:20:36 2.419677 0.5956 BFGS: 268 17:20:36 2.382675 0.5904 BFGS: 269 17:20:36 2.346090 0.5852 BFGS: 270 17:20:36 2.309920 0.5800 BFGS: 271 17:20:36 2.274161 0.5749 BFGS: 272 17:20:36 2.238809 0.5697 BFGS: 273 17:20:36 2.203861 0.5646 BFGS: 274 17:20:36 2.169313 0.5595 BFGS: 275 17:20:36 2.135163 0.5544 BFGS: 276 17:20:36 2.101407 0.5493 BFGS: 277 17:20:36 2.068041 0.5443 BFGS: 278 17:20:36 2.035062 0.5393 BFGS: 279 17:20:36 2.002467 0.5343 BFGS: 280 17:20:36 1.970252 0.5293 BFGS: 281 17:20:36 1.938414 0.5243 BFGS: 282 17:20:36 1.906949 0.5194 BFGS: 283 17:20:36 1.875855 0.5145 BFGS: 284 17:20:36 1.845128 0.5096 BFGS: 285 17:20:36 1.814764 0.5047 BFGS: 286 17:20:36 1.784760 0.4998 BFGS: 287 17:20:36 1.755113 0.4950 BFGS: 288 17:20:36 1.725819 0.4901 BFGS: 289 17:20:36 1.696876 0.4853 BFGS: 290 17:20:36 1.668280 0.4806 BFGS: 291 17:20:36 1.640027 0.4758 BFGS: 292 17:20:36 1.612115 0.4711 BFGS: 293 17:20:36 1.584540 0.4663 BFGS: 294 17:20:36 1.557298 0.4616 BFGS: 295 17:20:36 1.530388 0.4569 BFGS: 296 17:20:36 1.503804 0.4523 BFGS: 297 17:20:36 1.477545 0.4476 BFGS: 298 17:20:36 1.451607 0.4430 BFGS: 299 17:20:36 1.425987 0.4384 BFGS: 300 17:20:36 1.400681 0.4338 BFGS: 301 17:20:36 1.375687 0.4292 BFGS: 302 17:20:36 1.351001 0.4247 BFGS: 303 17:20:36 1.326620 0.4202 BFGS: 304 17:20:36 1.302542 0.4156 BFGS: 305 17:20:36 1.278763 0.4112 BFGS: 306 17:20:36 1.255279 0.4067 BFGS: 307 17:20:36 1.232089 0.4022 BFGS: 308 17:20:36 1.209188 0.3978 BFGS: 309 17:20:36 1.186574 0.3934 BFGS: 310 17:20:36 1.164245 0.3890 BFGS: 311 17:20:36 1.142196 0.3846 BFGS: 312 17:20:36 1.120426 0.3802 BFGS: 313 17:20:36 1.098931 0.3759 BFGS: 314 17:20:36 1.077708 0.3716 BFGS: 315 17:20:36 1.056755 0.3673 BFGS: 316 17:20:36 1.036068 0.3630 BFGS: 317 17:20:36 1.015645 0.3587 BFGS: 318 17:20:36 0.995484 0.3545 BFGS: 319 17:20:36 0.975581 0.3503 BFGS: 320 17:20:36 0.955933 0.3460 BFGS: 321 17:20:36 0.936539 0.3419 BFGS: 322 17:20:36 0.917396 0.3377 BFGS: 323 17:20:36 0.898500 0.3335 BFGS: 324 17:20:36 0.879850 0.3294 BFGS: 325 17:20:36 0.861442 0.3253 BFGS: 326 17:20:36 0.843275 0.3212 BFGS: 327 17:20:36 0.825346 0.3171 BFGS: 328 17:20:36 0.807652 0.3130 BFGS: 329 17:20:36 0.790191 0.3090 BFGS: 330 17:20:36 0.772961 0.3049 BFGS: 331 17:20:36 0.755960 0.3009 BFGS: 332 17:20:36 0.739185 0.2969 BFGS: 333 17:20:36 0.722634 0.2929 BFGS: 334 17:20:36 0.706305 0.2890 BFGS: 335 17:20:36 0.690196 0.2850 BFGS: 336 17:20:36 0.674305 0.2811 BFGS: 337 17:20:36 0.658629 0.2772 BFGS: 338 17:20:36 0.643167 0.2733 BFGS: 339 17:20:36 0.627917 0.2694 BFGS: 340 17:20:36 0.612876 0.2656 BFGS: 341 17:20:36 0.598044 0.2617 BFGS: 342 17:20:36 0.583417 0.2579 BFGS: 343 17:20:36 0.568995 0.2541 BFGS: 344 17:20:36 0.554776 0.2503 BFGS: 345 17:20:36 0.540758 0.2465 BFGS: 346 17:20:36 0.526939 0.2428 BFGS: 347 17:20:36 0.513318 0.2390 BFGS: 348 17:20:36 0.499893 0.2353 BFGS: 349 17:20:36 0.486663 0.2316 BFGS: 350 17:20:36 0.473626 0.2279 BFGS: 351 17:20:36 0.460781 0.2242 BFGS: 352 17:20:36 0.448127 0.2205 BFGS: 353 17:20:36 0.435662 0.2169 BFGS: 354 17:20:36 0.423385 0.2132 BFGS: 355 17:20:36 0.411295 0.2096 BFGS: 356 17:20:36 0.399391 0.2060 BFGS: 357 17:20:36 0.387671 0.2024 BFGS: 358 17:20:36 0.376129 0.1989 BFGS: 359 17:20:36 0.364775 0.1953 BFGS: 360 17:20:36 0.353608 0.1918 BFGS: 361 17:20:36 0.342628 0.1883 BFGS: 362 17:20:36 0.331832 0.1848 BFGS: 363 17:20:36 0.321222 0.1814 BFGS: 364 17:20:36 0.310796 0.1779 BFGS: 365 17:20:36 0.300553 0.1745 BFGS: 366 17:20:36 0.290494 0.1711 BFGS: 367 17:20:36 0.280617 0.1677 BFGS: 368 17:20:36 0.270921 0.1643 BFGS: 369 17:20:36 0.261407 0.1610 BFGS: 370 17:20:36 0.252073 0.1577 BFGS: 371 17:20:36 0.242919 0.1544 BFGS: 372 17:20:36 0.233944 0.1511 BFGS: 373 17:20:36 0.225148 0.1478 BFGS: 374 17:20:36 0.216529 0.1446 BFGS: 375 17:20:36 0.208089 0.1414 BFGS: 376 17:20:36 0.199825 0.1382 BFGS: 377 17:20:36 0.191738 0.1350 BFGS: 378 17:20:36 0.183826 0.1318 BFGS: 379 17:20:36 0.176090 0.1287 BFGS: 380 17:20:36 0.168528 0.1255 BFGS: 381 17:20:36 0.161140 0.1224 BFGS: 382 17:20:36 0.153926 0.1193 BFGS: 383 17:20:36 0.146885 0.1163 BFGS: 384 17:20:36 0.140016 0.1132 BFGS: 385 17:20:36 0.133319 0.1102 BFGS: 386 17:20:36 0.126793 0.1072 BFGS: 387 17:20:36 0.120438 0.1042 BFGS: 388 17:20:36 0.114253 0.1012 BFGS: 389 17:20:36 0.108238 0.0982 BFGS: 390 17:20:36 0.102392 0.0953 BFGS: 391 17:20:36 0.096714 0.0924 BFGS: 392 17:20:36 0.091205 0.0895 BFGS: 393 17:20:36 0.085863 0.0866 BFGS: 394 17:20:36 0.080688 0.0837 BFGS: 395 17:20:36 0.075679 0.0808 BFGS: 396 17:20:36 0.070836 0.0780 BFGS: 397 17:20:36 0.066159 0.0752 BFGS: 398 17:20:36 0.061646 0.0724 BFGS: 399 17:20:36 0.057297 0.0696 BFGS: 400 17:20:36 0.053113 0.0668 BFGS: 401 17:20:36 0.049091 0.0641 BFGS: 402 17:20:36 0.045233 0.0614 BFGS: 403 17:20:36 0.041536 0.0586 BFGS: 404 17:20:36 0.038001 0.0559 BFGS: 405 17:20:36 0.034627 0.0533 BFGS: 406 17:20:36 0.031413 0.0506 BFGS: 407 17:20:36 0.028360 0.0479 BFGS: 408 17:20:36 0.025466 0.0453 BFGS: 409 17:20:36 0.022730 0.0427 BFGS: 410 17:20:36 0.020154 0.0401 BFGS: 411 17:20:36 0.017734 0.0375 BFGS: 412 17:20:36 0.015473 0.0350 BFGS: 413 17:20:36 0.013367 0.0324 BFGS: 414 17:20:36 0.011418 0.0299 BFGS: 415 17:20:36 0.009625 0.0274 BFGS: 416 17:20:36 0.007987 0.0248 BFGS: 417 17:20:36 0.006503 0.0224 BFGS: 418 17:20:36 0.005173 0.0199 BFGS: 419 17:20:36 0.003996 0.0174 BFGS: 420 17:20:36 0.002973 0.0150 BFGS: 421 17:20:36 0.002101 0.0126 BFGS: 422 17:20:37 0.001381 0.0102 BFGS: 423 17:20:37 0.000812 0.0078 BFGS: 424 17:20:37 0.000394 0.0054 BFGS: 425 17:20:37 0.000126 0.0030 BFGS: 426 17:20:37 0.000007 0.0007 BFGS: 427 17:20:37 0.000000 0.0000 BFGS: 428 17:20:37 0.000000 0.0000 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