element(s): ['Si'] AFLOW prototype label: A_cF8_227_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4673'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 227 cell = [[5.4673, 0, 0], [0, 5.4673, 0], [0, 0, 5.4673]] ========================================= Step Time Energy fmax BFGS: 0 15:43:35 639.361585 87.980773 BFGS: 1 15:43:35 626.326623 85.825426 BFGS: 2 15:43:35 613.611966 83.709871 BFGS: 3 15:43:35 601.211719 81.633135 BFGS: 4 15:43:35 589.120038 79.608972 BFGS: 5 15:43:35 577.316219 77.780823 BFGS: 6 15:43:35 565.784142 75.985616 BFGS: 7 15:43:35 554.518925 74.222562 BFGS: 8 15:43:35 543.515802 72.490898 BFGS: 9 15:43:35 532.770115 70.792033 BFGS: 10 15:43:35 522.272905 69.175521 BFGS: 11 15:43:35 512.016043 67.587287 BFGS: 12 15:43:35 501.995337 66.026675 BFGS: 13 15:43:35 492.206690 64.493049 BFGS: 14 15:43:35 482.646102 62.985788 BFGS: 15 15:43:35 473.309664 61.504294 BFGS: 16 15:43:35 464.193554 60.047980 BFGS: 17 15:43:36 455.294038 58.616281 BFGS: 18 15:43:36 446.607465 57.208644 BFGS: 19 15:43:36 438.128960 55.860351 BFGS: 20 15:43:36 429.846797 54.572066 BFGS: 21 15:43:36 421.756274 53.305076 BFGS: 22 15:43:36 413.854232 52.058913 BFGS: 23 15:43:36 406.137581 50.833124 BFGS: 24 15:43:36 398.603297 49.627266 BFGS: 25 15:43:36 391.248425 48.440910 BFGS: 26 15:43:36 384.061510 47.398399 BFGS: 27 15:43:36 377.028000 46.384435 BFGS: 28 15:43:36 370.145371 45.386609 BFGS: 29 15:43:36 363.411227 44.404579 BFGS: 30 15:43:36 356.823223 43.438014 BFGS: 31 15:43:36 350.379065 42.486592 BFGS: 32 15:43:36 344.076503 41.549997 BFGS: 33 15:43:36 337.913339 40.627923 BFGS: 34 15:43:36 331.887415 39.720071 BFGS: 35 15:43:36 325.996620 38.826150 BFGS: 36 15:43:36 320.238886 37.945877 BFGS: 37 15:43:36 314.612188 37.078975 BFGS: 38 15:43:36 309.114378 36.241206 BFGS: 39 15:43:36 303.732452 35.519616 BFGS: 40 15:43:36 298.457952 34.808823 BFGS: 41 15:43:36 293.289275 34.108612 BFGS: 42 15:43:36 288.224849 33.418775 BFGS: 43 15:43:36 283.263134 32.739108 BFGS: 44 15:43:36 278.402618 32.069411 BFGS: 45 15:43:36 273.641821 31.409491 BFGS: 46 15:43:36 268.979290 30.759158 BFGS: 47 15:43:36 264.413585 30.121856 BFGS: 48 15:43:36 259.938690 29.544793 BFGS: 49 15:43:36 255.549733 28.975993 BFGS: 50 15:43:36 251.245486 28.415300 BFGS: 51 15:43:36 247.024745 27.862560 BFGS: 52 15:43:36 242.886327 27.317623 BFGS: 53 15:43:36 238.829074 26.780343 BFGS: 54 15:43:36 234.851848 26.250578 BFGS: 55 15:43:36 230.953532 25.728188 BFGS: 56 15:43:36 227.133029 25.213036 BFGS: 57 15:43:36 223.389265 24.704990 BFGS: 58 15:43:36 219.721183 24.203919 BFGS: 59 15:43:36 216.127746 23.709697 BFGS: 60 15:43:36 212.607937 23.222199 BFGS: 61 15:43:36 209.160756 22.741303 BFGS: 62 15:43:36 205.785221 22.266892 BFGS: 63 15:43:36 202.480369 21.798848 BFGS: 64 15:43:36 199.245254 21.337059 BFGS: 65 15:43:36 196.078944 20.881413 BFGS: 66 15:43:36 192.978134 20.476134 BFGS: 67 15:43:36 189.935479 20.093439 BFGS: 68 15:43:36 186.949851 19.715769 BFGS: 69 15:43:37 184.020501 19.343035 BFGS: 70 15:43:37 181.146697 18.975152 BFGS: 71 15:43:37 178.327717 18.612037 BFGS: 72 15:43:37 175.562851 18.253607 BFGS: 73 15:43:37 172.851404 17.899782 BFGS: 74 15:43:37 170.192690 17.550484 BFGS: 75 15:43:37 167.586036 17.205635 BFGS: 76 15:43:37 165.030780 16.865161 BFGS: 77 15:43:37 162.526272 16.528987 BFGS: 78 15:43:37 160.071872 16.197042 BFGS: 79 15:43:37 157.666934 15.873640 BFGS: 80 15:43:37 155.304048 15.632013 BFGS: 81 15:43:37 152.977180 15.393387 BFGS: 82 15:43:37 150.685884 15.157714 BFGS: 83 15:43:37 148.429720 14.924944 BFGS: 84 15:43:37 146.208257 14.695030 BFGS: 85 15:43:37 144.021070 14.467926 BFGS: 86 15:43:37 141.867741 14.243585 BFGS: 87 15:43:37 139.747858 14.021964 BFGS: 88 15:43:37 137.661018 13.803019 BFGS: 89 15:43:37 135.606821 13.586705 BFGS: 90 15:43:37 133.584876 13.372983 BFGS: 91 15:43:37 131.594798 13.161810 BFGS: 92 15:43:37 129.636207 12.953146 BFGS: 93 15:43:37 127.708731 12.746951 BFGS: 94 15:43:37 125.812000 12.543187 BFGS: 95 15:43:37 123.945655 12.341815 BFGS: 96 15:43:37 122.109338 12.142799 BFGS: 97 15:43:37 120.302699 11.946101 BFGS: 98 15:43:37 118.525393 11.751686 BFGS: 99 15:43:37 116.777080 11.559519 BFGS: 100 15:43:37 115.057426 11.369564 BFGS: 101 15:43:37 113.366102 11.181789 BFGS: 102 15:43:37 111.702782 10.996160 BFGS: 103 15:43:37 110.067148 10.812644 BFGS: 104 15:43:37 108.458885 10.631210 BFGS: 105 15:43:37 106.877682 10.451825 BFGS: 106 15:43:37 105.323236 10.274460 BFGS: 107 15:43:37 103.795245 10.099085 BFGS: 108 15:43:37 102.293412 9.925668 BFGS: 109 15:43:37 100.816958 9.768763 BFGS: 110 15:43:37 99.361954 9.631548 BFGS: 111 15:43:37 97.927418 9.495849 BFGS: 112 15:43:37 96.513124 9.361644 BFGS: 113 15:43:37 95.118851 9.228911 BFGS: 114 15:43:37 93.744378 9.097629 BFGS: 115 15:43:37 92.389490 8.967777 BFGS: 116 15:43:37 91.053974 8.839333 BFGS: 117 15:43:37 89.737621 8.712278 BFGS: 118 15:43:37 88.440223 8.586591 BFGS: 119 15:43:37 87.161576 8.462253 BFGS: 120 15:43:37 85.901480 8.339246 BFGS: 121 15:43:37 84.659736 8.217549 BFGS: 122 15:43:38 83.436150 8.097144 BFGS: 123 15:43:38 82.230529 7.978014 BFGS: 124 15:43:38 81.042683 7.860140 BFGS: 125 15:43:38 79.872425 7.743504 BFGS: 126 15:43:38 78.719571 7.628090 BFGS: 127 15:43:38 77.583938 7.513880 BFGS: 128 15:43:38 76.465347 7.400858 BFGS: 129 15:43:38 75.363622 7.289007 BFGS: 130 15:43:38 74.278587 7.178311 BFGS: 131 15:43:38 73.210071 7.068754 BFGS: 132 15:43:38 72.157904 6.960321 BFGS: 133 15:43:38 71.121792 6.857822 BFGS: 134 15:43:38 70.100074 6.765245 BFGS: 135 15:43:38 69.092172 6.673607 BFGS: 136 15:43:38 68.097945 6.582897 BFGS: 137 15:43:38 67.117257 6.493101 BFGS: 138 15:43:38 66.149970 6.404208 BFGS: 139 15:43:38 65.195950 6.316206 BFGS: 140 15:43:38 64.255064 6.229082 BFGS: 141 15:43:38 63.327182 6.142825 BFGS: 142 15:43:38 62.412174 6.057423 BFGS: 143 15:43:38 61.509912 5.972865 BFGS: 144 15:43:38 60.620272 5.889141 BFGS: 145 15:43:38 59.743129 5.806239 BFGS: 146 15:43:38 58.878360 5.724148 BFGS: 147 15:43:38 58.025844 5.642858 BFGS: 148 15:43:38 57.185463 5.562358 BFGS: 149 15:43:38 56.357098 5.482639 BFGS: 150 15:43:38 55.540632 5.403690 BFGS: 151 15:43:38 54.735952 5.325502 BFGS: 152 15:43:38 53.942944 5.248064 BFGS: 153 15:43:38 53.161496 5.171367 BFGS: 154 15:43:38 52.391498 5.095401 BFGS: 155 15:43:38 51.632840 5.020158 BFGS: 156 15:43:38 50.885414 4.945628 BFGS: 157 15:43:38 50.149116 4.871803 BFGS: 158 15:43:38 49.423839 4.798673 BFGS: 159 15:43:38 48.709479 4.726229 BFGS: 160 15:43:38 48.005936 4.654464 BFGS: 161 15:43:38 47.313107 4.583368 BFGS: 162 15:43:38 46.630892 4.512933 BFGS: 163 15:43:38 45.959194 4.443152 BFGS: 164 15:43:38 45.297914 4.374016 BFGS: 165 15:43:38 44.646957 4.305517 BFGS: 166 15:43:38 44.006228 4.237647 BFGS: 167 15:43:38 43.375632 4.170399 BFGS: 168 15:43:38 42.755077 4.103766 BFGS: 169 15:43:38 42.144472 4.037739 BFGS: 170 15:43:38 41.543726 3.972311 BFGS: 171 15:43:38 40.952749 3.907475 BFGS: 172 15:43:38 40.371454 3.843225 BFGS: 173 15:43:38 39.799753 3.779552 BFGS: 174 15:43:38 39.237560 3.716450 BFGS: 175 15:43:38 38.684789 3.653913 BFGS: 176 15:43:38 38.141358 3.591933 BFGS: 177 15:43:39 37.607182 3.530504 BFGS: 178 15:43:39 37.082179 3.469620 BFGS: 179 15:43:39 36.566269 3.409273 BFGS: 180 15:43:39 36.059370 3.349458 BFGS: 181 15:43:39 35.561405 3.290169 BFGS: 182 15:43:39 35.072294 3.231399 BFGS: 183 15:43:39 34.591959 3.173142 BFGS: 184 15:43:39 34.120326 3.115393 BFGS: 185 15:43:39 33.657316 3.058145 BFGS: 186 15:43:39 33.202857 3.001393 BFGS: 187 15:43:39 32.756874 2.945130 BFGS: 188 15:43:39 32.319294 2.889352 BFGS: 189 15:43:39 31.890044 2.834053 BFGS: 190 15:43:39 31.469054 2.779227 BFGS: 191 15:43:39 31.056253 2.724869 BFGS: 192 15:43:39 30.651570 2.670974 BFGS: 193 15:43:39 30.254934 2.618520 BFGS: 194 15:43:39 29.864720 2.584384 BFGS: 195 15:43:39 29.479604 2.550537 BFGS: 196 15:43:39 29.099544 2.516974 BFGS: 197 15:43:39 28.724498 2.483693 BFGS: 198 15:43:39 28.354422 2.450691 BFGS: 199 15:43:39 27.989277 2.417963 BFGS: 200 15:43:39 27.629020 2.385509 BFGS: 201 15:43:39 27.273611 2.353323 BFGS: 202 15:43:39 26.923009 2.321404 BFGS: 203 15:43:39 26.577176 2.289748 BFGS: 204 15:43:39 26.236072 2.258353 BFGS: 205 15:43:39 25.899657 2.227216 BFGS: 206 15:43:39 25.567894 2.196333 BFGS: 207 15:43:39 25.240745 2.165703 BFGS: 208 15:43:39 24.918171 2.135322 BFGS: 209 15:43:39 24.600136 2.105187 BFGS: 210 15:43:39 24.286603 2.075297 BFGS: 211 15:43:39 23.977535 2.045648 BFGS: 212 15:43:39 23.672896 2.016237 BFGS: 213 15:43:39 23.372652 1.987063 BFGS: 214 15:43:39 23.076766 1.958123 BFGS: 215 15:43:39 22.785203 1.929414 BFGS: 216 15:43:39 22.497930 1.900933 BFGS: 217 15:43:39 22.214912 1.872679 BFGS: 218 15:43:39 21.936115 1.844649 BFGS: 219 15:43:39 21.661506 1.816841 BFGS: 220 15:43:39 21.391052 1.789251 BFGS: 221 15:43:39 21.124720 1.761879 BFGS: 222 15:43:39 20.862478 1.734721 BFGS: 223 15:43:39 20.604293 1.707776 BFGS: 224 15:43:39 20.350134 1.681041 BFGS: 225 15:43:39 20.099970 1.654514 BFGS: 226 15:43:39 19.853769 1.628193 BFGS: 227 15:43:39 19.611502 1.602076 BFGS: 228 15:43:39 19.373137 1.576161 BFGS: 229 15:43:39 19.138644 1.550445 BFGS: 230 15:43:39 18.907993 1.524926 BFGS: 231 15:43:39 18.681156 1.499603 BFGS: 232 15:43:40 18.458103 1.474474 BFGS: 233 15:43:40 18.238804 1.449536 BFGS: 234 15:43:40 18.023232 1.424788 BFGS: 235 15:43:40 17.811358 1.400228 BFGS: 236 15:43:40 17.603154 1.375853 BFGS: 237 15:43:40 17.398593 1.351663 BFGS: 238 15:43:40 17.197646 1.327654 BFGS: 239 15:43:40 17.000288 1.303826 BFGS: 240 15:43:40 16.806490 1.280177 BFGS: 241 15:43:40 16.616226 1.256704 BFGS: 242 15:43:40 16.429470 1.233406 BFGS: 243 15:43:40 16.246195 1.210281 BFGS: 244 15:43:40 16.066377 1.187328 BFGS: 245 15:43:40 15.889989 1.164544 BFGS: 246 15:43:40 15.717005 1.141929 BFGS: 247 15:43:40 15.547402 1.119480 BFGS: 248 15:43:40 15.381153 1.097196 BFGS: 249 15:43:40 15.218235 1.075075 BFGS: 250 15:43:40 15.058622 1.053116 BFGS: 251 15:43:40 14.902292 1.031317 BFGS: 252 15:43:40 14.749219 1.009677 BFGS: 253 15:43:40 14.599381 0.988193 BFGS: 254 15:43:40 14.452735 0.968680 BFGS: 255 15:43:40 14.307994 0.961216 BFGS: 256 15:43:40 14.164368 0.953807 BFGS: 257 15:43:40 14.021849 0.946451 BFGS: 258 15:43:40 13.880430 0.939147 BFGS: 259 15:43:40 13.740102 0.931896 BFGS: 260 15:43:40 13.600858 0.924697 BFGS: 261 15:43:40 13.462691 0.917548 BFGS: 262 15:43:40 13.325591 0.910451 BFGS: 263 15:43:40 13.189553 0.903404 BFGS: 264 15:43:40 13.054568 0.896406 BFGS: 265 15:43:40 12.920628 0.889458 BFGS: 266 15:43:40 12.787728 0.882559 BFGS: 267 15:43:40 12.655858 0.875708 BFGS: 268 15:43:40 12.525013 0.868905 BFGS: 269 15:43:40 12.395184 0.862150 BFGS: 270 15:43:40 12.266366 0.855442 BFGS: 271 15:43:40 12.138549 0.848780 BFGS: 272 15:43:40 12.011729 0.842165 BFGS: 273 15:43:40 11.885898 0.835595 BFGS: 274 15:43:40 11.761048 0.829071 BFGS: 275 15:43:40 11.637174 0.822592 BFGS: 276 15:43:40 11.514269 0.816157 BFGS: 277 15:43:40 11.392325 0.809766 BFGS: 278 15:43:40 11.271337 0.803419 BFGS: 279 15:43:40 11.151297 0.797116 BFGS: 280 15:43:40 11.032200 0.790855 BFGS: 281 15:43:40 10.914038 0.784637 BFGS: 282 15:43:40 10.796806 0.778461 BFGS: 283 15:43:40 10.680498 0.772327 BFGS: 284 15:43:40 10.565106 0.766234 BFGS: 285 15:43:40 10.450626 0.760182 BFGS: 286 15:43:40 10.337050 0.754171 BFGS: 287 15:43:41 10.224372 0.748200 BFGS: 288 15:43:41 10.112588 0.742269 BFGS: 289 15:43:41 10.001690 0.736378 BFGS: 290 15:43:41 9.891672 0.730526 BFGS: 291 15:43:41 9.782530 0.724713 BFGS: 292 15:43:41 9.674257 0.718938 BFGS: 293 15:43:41 9.566846 0.713202 BFGS: 294 15:43:41 9.460294 0.707503 BFGS: 295 15:43:41 9.354594 0.701842 BFGS: 296 15:43:41 9.249740 0.696218 BFGS: 297 15:43:41 9.145726 0.690631 BFGS: 298 15:43:41 9.042548 0.685081 BFGS: 299 15:43:41 8.940200 0.679567 BFGS: 300 15:43:41 8.838677 0.674088 BFGS: 301 15:43:41 8.737972 0.668646 BFGS: 302 15:43:41 8.638081 0.663238 BFGS: 303 15:43:41 8.538999 0.657866 BFGS: 304 15:43:41 8.440719 0.652529 BFGS: 305 15:43:41 8.343238 0.647225 BFGS: 306 15:43:41 8.246550 0.641956 BFGS: 307 15:43:41 8.150650 0.636721 BFGS: 308 15:43:41 8.055532 0.631519 BFGS: 309 15:43:41 7.961192 0.626351 BFGS: 310 15:43:41 7.867625 0.621215 BFGS: 311 15:43:41 7.774826 0.616112 BFGS: 312 15:43:41 7.682790 0.611041 BFGS: 313 15:43:41 7.591512 0.606003 BFGS: 314 15:43:41 7.500988 0.600997 BFGS: 315 15:43:41 7.411212 0.596022 BFGS: 316 15:43:41 7.322180 0.591078 BFGS: 317 15:43:41 7.233887 0.586165 BFGS: 318 15:43:41 7.146328 0.581284 BFGS: 319 15:43:41 7.059500 0.576432 BFGS: 320 15:43:41 6.973397 0.571611 BFGS: 321 15:43:41 6.888015 0.566821 BFGS: 322 15:43:41 6.803350 0.562059 BFGS: 323 15:43:41 6.719396 0.557328 BFGS: 324 15:43:41 6.636150 0.552626 BFGS: 325 15:43:41 6.553607 0.547952 BFGS: 326 15:43:41 6.471763 0.543308 BFGS: 327 15:43:41 6.390613 0.538692 BFGS: 328 15:43:41 6.310153 0.534105 BFGS: 329 15:43:41 6.230380 0.529545 BFGS: 330 15:43:41 6.151288 0.525014 BFGS: 331 15:43:41 6.072875 0.520510 BFGS: 332 15:43:41 5.995134 0.516034 BFGS: 333 15:43:41 5.918063 0.511584 BFGS: 334 15:43:41 5.841657 0.507162 BFGS: 335 15:43:41 5.765913 0.502767 BFGS: 336 15:43:41 5.690826 0.498398 BFGS: 337 15:43:41 5.616392 0.494055 BFGS: 338 15:43:41 5.542608 0.489739 BFGS: 339 15:43:41 5.469469 0.485449 BFGS: 340 15:43:41 5.396972 0.481184 BFGS: 341 15:43:41 5.325113 0.476945 BFGS: 342 15:43:42 5.253888 0.472731 BFGS: 343 15:43:42 5.183292 0.468542 BFGS: 344 15:43:42 5.113324 0.464378 BFGS: 345 15:43:42 5.043978 0.460239 BFGS: 346 15:43:42 4.975251 0.456124 BFGS: 347 15:43:42 4.907139 0.452034 BFGS: 348 15:43:42 4.839639 0.447968 BFGS: 349 15:43:42 4.772748 0.443925 BFGS: 350 15:43:42 4.706461 0.439907 BFGS: 351 15:43:42 4.640774 0.435912 BFGS: 352 15:43:42 4.575686 0.431940 BFGS: 353 15:43:42 4.511191 0.427992 BFGS: 354 15:43:42 4.447287 0.424067 BFGS: 355 15:43:42 4.383970 0.420164 BFGS: 356 15:43:42 4.321237 0.416284 BFGS: 357 15:43:42 4.259083 0.412427 BFGS: 358 15:43:42 4.197507 0.408592 BFGS: 359 15:43:42 4.136505 0.404779 BFGS: 360 15:43:42 4.076072 0.400988 BFGS: 361 15:43:42 4.016207 0.397219 BFGS: 362 15:43:42 3.956905 0.393472 BFGS: 363 15:43:42 3.898164 0.389746 BFGS: 364 15:43:42 3.839981 0.386041 BFGS: 365 15:43:42 3.782351 0.382358 BFGS: 366 15:43:42 3.725272 0.378695 BFGS: 367 15:43:42 3.668741 0.375054 BFGS: 368 15:43:42 3.612755 0.371433 BFGS: 369 15:43:42 3.557311 0.367832 BFGS: 370 15:43:42 3.502405 0.364252 BFGS: 371 15:43:42 3.448034 0.360692 BFGS: 372 15:43:42 3.394196 0.357152 BFGS: 373 15:43:42 3.340887 0.353632 BFGS: 374 15:43:42 3.288105 0.350132 BFGS: 375 15:43:42 3.235847 0.346651 BFGS: 376 15:43:42 3.184109 0.343190 BFGS: 377 15:43:42 3.132889 0.339748 BFGS: 378 15:43:42 3.082183 0.336326 BFGS: 379 15:43:42 3.031990 0.332922 BFGS: 380 15:43:42 2.982306 0.329537 BFGS: 381 15:43:42 2.933128 0.326171 BFGS: 382 15:43:42 2.884454 0.322824 BFGS: 383 15:43:42 2.836280 0.319495 BFGS: 384 15:43:42 2.788604 0.316185 BFGS: 385 15:43:42 2.741424 0.312892 BFGS: 386 15:43:42 2.694736 0.309618 BFGS: 387 15:43:42 2.648537 0.306362 BFGS: 388 15:43:42 2.602826 0.303123 BFGS: 389 15:43:42 2.557599 0.299902 BFGS: 390 15:43:42 2.512855 0.296699 BFGS: 391 15:43:42 2.468589 0.293513 BFGS: 392 15:43:42 2.424800 0.290345 BFGS: 393 15:43:42 2.381485 0.287193 BFGS: 394 15:43:42 2.338641 0.284059 BFGS: 395 15:43:42 2.296266 0.280942 BFGS: 396 15:43:42 2.254358 0.277841 BFGS: 397 15:43:42 2.212913 0.274757 BFGS: 398 15:43:43 2.171930 0.271690 BFGS: 399 15:43:43 2.131405 0.268639 BFGS: 400 15:43:43 2.091337 0.265604 BFGS: 401 15:43:43 2.051723 0.262586 BFGS: 402 15:43:43 2.012561 0.259584 BFGS: 403 15:43:43 1.973847 0.256597 BFGS: 404 15:43:43 1.935581 0.253627 BFGS: 405 15:43:43 1.897758 0.250672 BFGS: 406 15:43:43 1.860378 0.247733 BFGS: 407 15:43:43 1.823438 0.244810 BFGS: 408 15:43:43 1.786934 0.241902 BFGS: 409 15:43:43 1.750866 0.239009 BFGS: 410 15:43:43 1.715231 0.236132 BFGS: 411 15:43:43 1.680026 0.233269 BFGS: 412 15:43:43 1.645249 0.230422 BFGS: 413 15:43:43 1.610899 0.227589 BFGS: 414 15:43:43 1.576972 0.224772 BFGS: 415 15:43:43 1.543467 0.221968 BFGS: 416 15:43:43 1.510381 0.219180 BFGS: 417 15:43:43 1.477712 0.216406 BFGS: 418 15:43:43 1.445458 0.213647 BFGS: 419 15:43:43 1.413617 0.210901 BFGS: 420 15:43:43 1.382187 0.208170 BFGS: 421 15:43:43 1.351165 0.205453 BFGS: 422 15:43:43 1.320550 0.202750 BFGS: 423 15:43:43 1.290340 0.200061 BFGS: 424 15:43:43 1.260531 0.197386 BFGS: 425 15:43:43 1.231123 0.194724 BFGS: 426 15:43:43 1.202113 0.192076 BFGS: 427 15:43:43 1.173500 0.189442 BFGS: 428 15:43:43 1.145280 0.186821 BFGS: 429 15:43:43 1.117453 0.184213 BFGS: 430 15:43:43 1.090016 0.181618 BFGS: 431 15:43:43 1.062967 0.179037 BFGS: 432 15:43:43 1.036304 0.176469 BFGS: 433 15:43:43 1.010025 0.173914 BFGS: 434 15:43:43 0.984129 0.171371 BFGS: 435 15:43:43 0.958613 0.168842 BFGS: 436 15:43:43 0.933476 0.166325 BFGS: 437 15:43:43 0.908715 0.163821 BFGS: 438 15:43:43 0.884329 0.161329 BFGS: 439 15:43:43 0.860316 0.158850 BFGS: 440 15:43:43 0.836674 0.156383 BFGS: 441 15:43:43 0.813400 0.153929 BFGS: 442 15:43:43 0.790494 0.151486 BFGS: 443 15:43:43 0.767954 0.149056 BFGS: 444 15:43:43 0.745777 0.146638 BFGS: 445 15:43:43 0.723962 0.144232 BFGS: 446 15:43:43 0.702507 0.141838 BFGS: 447 15:43:43 0.681410 0.139456 BFGS: 448 15:43:43 0.660669 0.137085 BFGS: 449 15:43:43 0.640284 0.134726 BFGS: 450 15:43:43 0.620251 0.132379 BFGS: 451 15:43:43 0.600569 0.130043 BFGS: 452 15:43:43 0.581237 0.127719 BFGS: 453 15:43:44 0.562253 0.125406 BFGS: 454 15:43:44 0.543615 0.123104 BFGS: 455 15:43:44 0.525321 0.120813 BFGS: 456 15:43:44 0.507371 0.118534 BFGS: 457 15:43:44 0.489761 0.116266 BFGS: 458 15:43:44 0.472490 0.114008 BFGS: 459 15:43:44 0.455558 0.111762 BFGS: 460 15:43:44 0.438961 0.109527 BFGS: 461 15:43:44 0.422699 0.107302 BFGS: 462 15:43:44 0.406770 0.105088 BFGS: 463 15:43:44 0.391172 0.102885 BFGS: 464 15:43:44 0.375904 0.100692 BFGS: 465 15:43:44 0.360964 0.098510 BFGS: 466 15:43:44 0.346351 0.096338 BFGS: 467 15:43:44 0.332062 0.094176 BFGS: 468 15:43:44 0.318097 0.092025 BFGS: 469 15:43:44 0.304454 0.089885 BFGS: 470 15:43:44 0.291131 0.087754 BFGS: 471 15:43:44 0.278127 0.085633 BFGS: 472 15:43:44 0.265441 0.083523 BFGS: 473 15:43:44 0.253070 0.081422 BFGS: 474 15:43:44 0.241014 0.079332 BFGS: 475 15:43:44 0.229270 0.077251 BFGS: 476 15:43:44 0.217838 0.075180 BFGS: 477 15:43:44 0.206715 0.073119 BFGS: 478 15:43:44 0.195902 0.071068 BFGS: 479 15:43:44 0.185395 0.069026 BFGS: 480 15:43:44 0.175193 0.066994 BFGS: 481 15:43:44 0.165296 0.064971 BFGS: 482 15:43:44 0.155701 0.062958 BFGS: 483 15:43:44 0.146408 0.060954 BFGS: 484 15:43:44 0.137415 0.058959 BFGS: 485 15:43:44 0.128720 0.056974 BFGS: 486 15:43:44 0.120322 0.054998 BFGS: 487 15:43:44 0.112220 0.053031 BFGS: 488 15:43:44 0.104412 0.051073 BFGS: 489 15:43:44 0.096898 0.049124 BFGS: 490 15:43:44 0.089675 0.047184 BFGS: 491 15:43:44 0.082742 0.045254 BFGS: 492 15:43:44 0.076098 0.043332 BFGS: 493 15:43:44 0.069742 0.041418 BFGS: 494 15:43:44 0.063672 0.039514 BFGS: 495 15:43:44 0.057887 0.037618 BFGS: 496 15:43:44 0.052386 0.035731 BFGS: 497 15:43:44 0.047168 0.033853 BFGS: 498 15:43:44 0.042230 0.031983 BFGS: 499 15:43:44 0.037572 0.030122 BFGS: 500 15:43:44 0.033193 0.028269 BFGS: 501 15:43:44 0.029091 0.026424 BFGS: 502 15:43:44 0.025266 0.024588 BFGS: 503 15:43:44 0.021715 0.022760 BFGS: 504 15:43:44 0.018437 0.020941 BFGS: 505 15:43:44 0.015432 0.019129 BFGS: 506 15:43:44 0.012698 0.017326 BFGS: 507 15:43:44 0.010234 0.015531 BFGS: 508 15:43:44 0.008038 0.013744 BFGS: 509 15:43:45 0.006110 0.011965 BFGS: 510 15:43:45 0.004448 0.010194 BFGS: 511 15:43:45 0.003052 0.008430 BFGS: 512 15:43:45 0.001919 0.006675 BFGS: 513 15:43:45 0.001049 0.004928 BFGS: 514 15:43:45 0.000440 0.003188 BFGS: 515 15:43:45 0.000092 0.001456 BFGS: 516 15:43:45 0.000000 0.000006 BFGS: 517 15:43:45 0.000000 0.000000 BFGS: 518 15:43:45 -0.000000 0.000000 Minimization converged after 518 steps. Maximum force component: 2.4462595780309503e-32 eV/Angstrom Maximum stress component: 2.3337554143036e-16 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[8.00675264e-33 2.49907000e-32 0.00000000e+00] [1.20805808e-32 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.46849830e-32] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([[23.094010767583338, -1.1039882100653054e-31, 2.232999120827123e-31], [5.742126008436406e-32, 23.094010767583338, -2.98532552092899e-17], [-2.2355950820927266e-31, -2.985325520929007e-17, 23.094010767583338]]) forces = [[-2.96516312e-33 -5.93032625e-33 2.22387234e-33] [-6.67161703e-33 1.77909787e-32 1.18606525e-32] [ 9.26613477e-33 1.70496880e-32 -1.44551702e-32] [-2.96516312e-33 1.48258156e-33 1.18606525e-32] [-2.44625958e-32 -4.44774469e-33 -2.44625958e-32] [-1.32042420e-32 6.02298760e-34 -3.70645391e-34] [-1.55671064e-32 -1.75129947e-32 -8.80282803e-33] [-2.59451773e-33 -1.08877083e-32 8.89548937e-33]] stress = [-2.33375541e-16 -2.33375541e-16 -2.33375541e-16 6.23136272e-34 -6.01853108e-37 2.49480067e-54] energy per atom = -2.6645352591003757e-15 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0