element(s): ['Si'] AFLOW prototype label: A_cI16_206_c Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.657', '0.10135586'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.10135586 0.10135586 0.10135586]] spacegroup = 206 cell = [[6.657, 0, 0], [0, 6.657, 0], [0, 0, 6.657]] ========================================= Step Time Energy fmax BFGS: 0 17:40:26 67.001049 5.6283 BFGS: 1 17:40:26 66.146206 5.5592 BFGS: 2 17:40:26 65.302321 5.4909 BFGS: 3 17:40:26 64.469252 5.4241 BFGS: 4 17:40:26 63.646415 5.3615 BFGS: 5 17:40:26 62.833476 5.2995 BFGS: 6 17:40:26 62.030323 5.2381 BFGS: 7 17:40:26 61.236844 5.1773 BFGS: 8 17:40:26 60.452933 5.1171 BFGS: 9 17:40:26 59.678484 5.0575 BFGS: 10 17:40:26 58.913391 4.9985 BFGS: 11 17:40:26 58.157554 4.9400 BFGS: 12 17:40:26 57.410872 4.8821 BFGS: 13 17:40:26 56.673246 4.8247 BFGS: 14 17:40:26 55.944580 4.7679 BFGS: 15 17:40:26 55.224779 4.7116 BFGS: 16 17:40:26 54.513750 4.6558 BFGS: 17 17:40:26 53.811399 4.6006 BFGS: 18 17:40:26 53.117637 4.5459 BFGS: 19 17:40:26 52.432375 4.4917 BFGS: 20 17:40:26 51.755524 4.4380 BFGS: 21 17:40:26 51.086999 4.3848 BFGS: 22 17:40:26 50.426714 4.3321 BFGS: 23 17:40:26 49.774584 4.2799 BFGS: 24 17:40:26 49.130529 4.2282 BFGS: 25 17:40:26 48.494465 4.1770 BFGS: 26 17:40:26 47.866312 4.1262 BFGS: 27 17:40:26 47.245992 4.0759 BFGS: 28 17:40:26 46.633426 4.0261 BFGS: 29 17:40:26 46.028536 3.9767 BFGS: 30 17:40:26 45.431247 3.9278 BFGS: 31 17:40:26 44.841483 3.8793 BFGS: 32 17:40:26 44.259171 3.8313 BFGS: 33 17:40:26 43.684237 3.7837 BFGS: 34 17:40:26 43.116561 3.7380 BFGS: 35 17:40:26 42.555498 3.6954 BFGS: 36 17:40:26 42.000762 3.6532 BFGS: 37 17:40:26 41.452299 3.6114 BFGS: 38 17:40:26 40.910055 3.5699 BFGS: 39 17:40:26 40.373978 3.5288 BFGS: 40 17:40:26 39.844013 3.4881 BFGS: 41 17:40:26 39.320110 3.4477 BFGS: 42 17:40:26 38.802218 3.4076 BFGS: 43 17:40:26 38.290285 3.3679 BFGS: 44 17:40:26 37.784261 3.3286 BFGS: 45 17:40:26 37.284097 3.2896 BFGS: 46 17:40:26 36.789744 3.2509 BFGS: 47 17:40:26 36.301154 3.2126 BFGS: 48 17:40:26 35.818278 3.1746 BFGS: 49 17:40:26 35.341070 3.1369 BFGS: 50 17:40:26 34.869483 3.0995 BFGS: 51 17:40:26 34.403470 3.0625 BFGS: 52 17:40:26 33.942986 3.0258 BFGS: 53 17:40:26 33.487986 2.9893 BFGS: 54 17:40:26 33.038425 2.9532 BFGS: 55 17:40:26 32.594259 2.9174 BFGS: 56 17:40:26 32.155444 2.8819 BFGS: 57 17:40:26 31.721938 2.8467 BFGS: 58 17:40:26 31.293697 2.8118 BFGS: 59 17:40:26 30.870680 2.7772 BFGS: 60 17:40:26 30.452844 2.7429 BFGS: 61 17:40:26 30.040149 2.7088 BFGS: 62 17:40:26 29.632553 2.6750 BFGS: 63 17:40:26 29.230017 2.6416 BFGS: 64 17:40:26 28.832500 2.6083 BFGS: 65 17:40:26 28.439962 2.5754 BFGS: 66 17:40:26 28.052366 2.5427 BFGS: 67 17:40:26 27.669671 2.5103 BFGS: 68 17:40:26 27.291840 2.4782 BFGS: 69 17:40:26 26.918836 2.4463 BFGS: 70 17:40:27 26.550619 2.4147 BFGS: 71 17:40:27 26.187155 2.3833 BFGS: 72 17:40:27 25.828405 2.3522 BFGS: 73 17:40:27 25.474333 2.3213 BFGS: 74 17:40:27 25.124905 2.2907 BFGS: 75 17:40:27 24.780083 2.2604 BFGS: 76 17:40:27 24.439833 2.2302 BFGS: 77 17:40:27 24.104121 2.2003 BFGS: 78 17:40:27 23.772911 2.1707 BFGS: 79 17:40:27 23.446169 2.1413 BFGS: 80 17:40:27 23.123863 2.1121 BFGS: 81 17:40:27 22.805957 2.0831 BFGS: 82 17:40:27 22.492420 2.0544 BFGS: 83 17:40:27 22.183218 2.0259 BFGS: 84 17:40:27 21.878319 1.9976 BFGS: 85 17:40:27 21.577690 1.9696 BFGS: 86 17:40:27 21.281300 1.9417 BFGS: 87 17:40:27 20.989118 1.9141 BFGS: 88 17:40:27 20.701111 1.8867 BFGS: 89 17:40:27 20.417250 1.8595 BFGS: 90 17:40:27 20.137503 1.8325 BFGS: 91 17:40:27 19.861839 1.8057 BFGS: 92 17:40:27 19.590229 1.7792 BFGS: 93 17:40:27 19.322644 1.7528 BFGS: 94 17:40:27 19.059052 1.7266 BFGS: 95 17:40:27 18.799425 1.7007 BFGS: 96 17:40:27 18.543734 1.6749 BFGS: 97 17:40:27 18.291950 1.6493 BFGS: 98 17:40:27 18.044044 1.6239 BFGS: 99 17:40:27 17.799989 1.5987 BFGS: 100 17:40:27 17.559755 1.5737 BFGS: 101 17:40:27 17.323315 1.5489 BFGS: 102 17:40:27 17.090642 1.5243 BFGS: 103 17:40:27 16.861707 1.4999 BFGS: 104 17:40:27 16.636484 1.4756 BFGS: 105 17:40:27 16.414946 1.4515 BFGS: 106 17:40:27 16.197066 1.4276 BFGS: 107 17:40:27 15.982818 1.4039 BFGS: 108 17:40:27 15.772174 1.3804 BFGS: 109 17:40:27 15.565110 1.3570 BFGS: 110 17:40:27 15.361598 1.3338 BFGS: 111 17:40:27 15.161614 1.3108 BFGS: 112 17:40:27 14.965087 1.2896 BFGS: 113 17:40:27 14.771474 1.2717 BFGS: 114 17:40:27 14.580604 1.2539 BFGS: 115 17:40:27 14.392457 1.2363 BFGS: 116 17:40:27 14.207011 1.2188 BFGS: 117 17:40:27 14.024246 1.2014 BFGS: 118 17:40:27 13.844142 1.1842 BFGS: 119 17:40:27 13.666680 1.1670 BFGS: 120 17:40:27 13.491838 1.1500 BFGS: 121 17:40:27 13.319598 1.1331 BFGS: 122 17:40:27 13.149940 1.1164 BFGS: 123 17:40:27 12.982844 1.0997 BFGS: 124 17:40:27 12.818292 1.0832 BFGS: 125 17:40:27 12.656263 1.0668 BFGS: 126 17:40:27 12.496739 1.0505 BFGS: 127 17:40:27 12.339702 1.0343 BFGS: 128 17:40:27 12.185132 1.0183 BFGS: 129 17:40:27 12.033011 1.0023 BFGS: 130 17:40:27 11.883322 0.9865 BFGS: 131 17:40:27 11.736044 0.9708 BFGS: 132 17:40:27 11.591162 0.9552 BFGS: 133 17:40:27 11.448656 0.9397 BFGS: 134 17:40:27 11.308509 0.9243 BFGS: 135 17:40:27 11.170703 0.9090 BFGS: 136 17:40:27 11.035220 0.8939 BFGS: 137 17:40:27 10.902045 0.8788 BFGS: 138 17:40:27 10.771158 0.8638 BFGS: 139 17:40:27 10.642543 0.8490 BFGS: 140 17:40:27 10.516184 0.8342 BFGS: 141 17:40:27 10.392063 0.8196 BFGS: 142 17:40:27 10.270164 0.8051 BFGS: 143 17:40:27 10.150470 0.7906 BFGS: 144 17:40:27 10.032965 0.7763 BFGS: 145 17:40:27 9.917632 0.7620 BFGS: 146 17:40:27 9.804456 0.7479 BFGS: 147 17:40:27 9.693420 0.7338 BFGS: 148 17:40:27 9.584508 0.7199 BFGS: 149 17:40:28 9.477705 0.7060 BFGS: 150 17:40:28 9.372996 0.6923 BFGS: 151 17:40:28 9.270364 0.6786 BFGS: 152 17:40:28 9.169794 0.6650 BFGS: 153 17:40:28 9.071071 0.6548 BFGS: 154 17:40:28 8.973697 0.6467 BFGS: 155 17:40:28 8.877285 0.6414 BFGS: 156 17:40:28 8.781679 0.6361 BFGS: 157 17:40:28 8.686873 0.6309 BFGS: 158 17:40:28 8.592862 0.6257 BFGS: 159 17:40:28 8.499638 0.6205 BFGS: 160 17:40:28 8.407198 0.6154 BFGS: 161 17:40:28 8.315535 0.6103 BFGS: 162 17:40:28 8.224644 0.6052 BFGS: 163 17:40:28 8.134519 0.6002 BFGS: 164 17:40:28 8.045155 0.5952 BFGS: 165 17:40:28 7.956547 0.5902 BFGS: 166 17:40:28 7.868688 0.5853 BFGS: 167 17:40:28 7.781575 0.5804 BFGS: 168 17:40:28 7.695201 0.5755 BFGS: 169 17:40:28 7.609561 0.5707 BFGS: 170 17:40:28 7.524651 0.5659 BFGS: 171 17:40:28 7.440465 0.5611 BFGS: 172 17:40:28 7.356997 0.5564 BFGS: 173 17:40:28 7.274244 0.5517 BFGS: 174 17:40:28 7.192200 0.5470 BFGS: 175 17:40:28 7.110860 0.5423 BFGS: 176 17:40:28 7.030220 0.5377 BFGS: 177 17:40:28 6.950274 0.5331 BFGS: 178 17:40:28 6.871017 0.5285 BFGS: 179 17:40:28 6.792446 0.5240 BFGS: 180 17:40:28 6.714554 0.5195 BFGS: 181 17:40:28 6.637339 0.5150 BFGS: 182 17:40:28 6.560794 0.5105 BFGS: 183 17:40:28 6.484916 0.5061 BFGS: 184 17:40:28 6.409700 0.5017 BFGS: 185 17:40:28 6.335141 0.4973 BFGS: 186 17:40:28 6.261235 0.4930 BFGS: 187 17:40:28 6.187978 0.4887 BFGS: 188 17:40:28 6.115364 0.4844 BFGS: 189 17:40:28 6.043391 0.4801 BFGS: 190 17:40:28 5.972054 0.4759 BFGS: 191 17:40:28 5.901347 0.4717 BFGS: 192 17:40:28 5.831268 0.4675 BFGS: 193 17:40:28 5.761812 0.4633 BFGS: 194 17:40:28 5.692975 0.4592 BFGS: 195 17:40:28 5.624753 0.4551 BFGS: 196 17:40:28 5.557141 0.4510 BFGS: 197 17:40:28 5.490136 0.4470 BFGS: 198 17:40:28 5.423734 0.4429 BFGS: 199 17:40:28 5.357931 0.4389 BFGS: 200 17:40:28 5.292723 0.4349 BFGS: 201 17:40:28 5.228105 0.4310 BFGS: 202 17:40:28 5.164075 0.4270 BFGS: 203 17:40:28 5.100629 0.4231 BFGS: 204 17:40:28 5.037762 0.4192 BFGS: 205 17:40:28 4.975471 0.4154 BFGS: 206 17:40:28 4.913752 0.4115 BFGS: 207 17:40:28 4.852602 0.4077 BFGS: 208 17:40:28 4.792017 0.4039 BFGS: 209 17:40:28 4.731994 0.4002 BFGS: 210 17:40:28 4.672528 0.3964 BFGS: 211 17:40:28 4.613616 0.3927 BFGS: 212 17:40:28 4.555256 0.3890 BFGS: 213 17:40:28 4.497443 0.3853 BFGS: 214 17:40:28 4.440174 0.3816 BFGS: 215 17:40:28 4.383445 0.3780 BFGS: 216 17:40:28 4.327253 0.3744 BFGS: 217 17:40:28 4.271596 0.3708 BFGS: 218 17:40:28 4.216469 0.3672 BFGS: 219 17:40:28 4.161869 0.3637 BFGS: 220 17:40:28 4.107794 0.3601 BFGS: 221 17:40:28 4.054239 0.3566 BFGS: 222 17:40:28 4.001202 0.3531 BFGS: 223 17:40:28 3.948679 0.3496 BFGS: 224 17:40:28 3.896668 0.3462 BFGS: 225 17:40:28 3.845165 0.3428 BFGS: 226 17:40:28 3.794167 0.3394 BFGS: 227 17:40:28 3.743672 0.3360 BFGS: 228 17:40:28 3.693675 0.3326 BFGS: 229 17:40:28 3.644175 0.3292 BFGS: 230 17:40:28 3.595168 0.3259 BFGS: 231 17:40:28 3.546652 0.3226 BFGS: 232 17:40:28 3.498622 0.3193 BFGS: 233 17:40:28 3.451077 0.3160 BFGS: 234 17:40:28 3.404014 0.3128 BFGS: 235 17:40:28 3.357430 0.3095 BFGS: 236 17:40:28 3.311322 0.3063 BFGS: 237 17:40:28 3.265686 0.3031 BFGS: 238 17:40:28 3.220522 0.3000 BFGS: 239 17:40:28 3.175825 0.2968 BFGS: 240 17:40:28 3.131593 0.2936 BFGS: 241 17:40:28 3.087824 0.2905 BFGS: 242 17:40:28 3.044514 0.2874 BFGS: 243 17:40:28 3.001661 0.2843 BFGS: 244 17:40:28 2.959263 0.2812 BFGS: 245 17:40:28 2.917316 0.2782 BFGS: 246 17:40:28 2.875819 0.2752 BFGS: 247 17:40:28 2.834769 0.2721 BFGS: 248 17:40:28 2.794162 0.2691 BFGS: 249 17:40:28 2.753998 0.2661 BFGS: 250 17:40:28 2.714273 0.2632 BFGS: 251 17:40:28 2.674984 0.2602 BFGS: 252 17:40:28 2.636130 0.2573 BFGS: 253 17:40:28 2.597708 0.2544 BFGS: 254 17:40:28 2.559715 0.2515 BFGS: 255 17:40:28 2.522150 0.2486 BFGS: 256 17:40:28 2.485009 0.2457 BFGS: 257 17:40:28 2.448290 0.2428 BFGS: 258 17:40:28 2.411992 0.2400 BFGS: 259 17:40:28 2.376112 0.2372 BFGS: 260 17:40:28 2.340647 0.2344 BFGS: 261 17:40:28 2.305596 0.2316 BFGS: 262 17:40:28 2.270956 0.2288 BFGS: 263 17:40:29 2.236724 0.2260 BFGS: 264 17:40:29 2.202899 0.2233 BFGS: 265 17:40:29 2.169479 0.2206 BFGS: 266 17:40:29 2.136461 0.2178 BFGS: 267 17:40:29 2.103843 0.2151 BFGS: 268 17:40:29 2.071609 0.2127 BFGS: 269 17:40:29 2.039729 0.2105 BFGS: 270 17:40:29 2.008205 0.2082 BFGS: 271 17:40:29 1.977033 0.2060 BFGS: 272 17:40:29 1.946211 0.2038 BFGS: 273 17:40:29 1.915735 0.2016 BFGS: 274 17:40:29 1.885602 0.1994 BFGS: 275 17:40:29 1.855810 0.1972 BFGS: 276 17:40:29 1.826356 0.1950 BFGS: 277 17:40:29 1.797236 0.1929 BFGS: 278 17:40:29 1.768448 0.1907 BFGS: 279 17:40:29 1.739990 0.1886 BFGS: 280 17:40:29 1.711857 0.1865 BFGS: 281 17:40:29 1.684048 0.1844 BFGS: 282 17:40:29 1.656560 0.1823 BFGS: 283 17:40:29 1.629389 0.1803 BFGS: 284 17:40:29 1.602534 0.1782 BFGS: 285 17:40:29 1.575990 0.1762 BFGS: 286 17:40:29 1.549756 0.1741 BFGS: 287 17:40:29 1.523829 0.1721 BFGS: 288 17:40:29 1.498206 0.1701 BFGS: 289 17:40:29 1.472883 0.1681 BFGS: 290 17:40:29 1.447860 0.1662 BFGS: 291 17:40:29 1.423132 0.1642 BFGS: 292 17:40:29 1.398698 0.1623 BFGS: 293 17:40:29 1.374554 0.1603 BFGS: 294 17:40:29 1.350698 0.1584 BFGS: 295 17:40:29 1.327127 0.1565 BFGS: 296 17:40:29 1.303839 0.1546 BFGS: 297 17:40:29 1.280831 0.1527 BFGS: 298 17:40:29 1.258100 0.1508 BFGS: 299 17:40:29 1.235645 0.1490 BFGS: 300 17:40:29 1.213462 0.1471 BFGS: 301 17:40:29 1.191548 0.1453 BFGS: 302 17:40:29 1.169902 0.1435 BFGS: 303 17:40:29 1.148521 0.1417 BFGS: 304 17:40:29 1.127403 0.1399 BFGS: 305 17:40:29 1.106544 0.1381 BFGS: 306 17:40:29 1.085944 0.1363 BFGS: 307 17:40:29 1.065598 0.1346 BFGS: 308 17:40:29 1.045505 0.1328 BFGS: 309 17:40:29 1.025663 0.1311 BFGS: 310 17:40:29 1.006068 0.1293 BFGS: 311 17:40:29 0.986720 0.1276 BFGS: 312 17:40:29 0.967615 0.1259 BFGS: 313 17:40:29 0.948751 0.1242 BFGS: 314 17:40:29 0.930127 0.1225 BFGS: 315 17:40:29 0.911739 0.1209 BFGS: 316 17:40:29 0.893586 0.1192 BFGS: 317 17:40:29 0.875665 0.1176 BFGS: 318 17:40:29 0.857974 0.1159 BFGS: 319 17:40:29 0.840512 0.1143 BFGS: 320 17:40:29 0.823275 0.1127 BFGS: 321 17:40:29 0.806263 0.1111 BFGS: 322 17:40:29 0.789472 0.1095 BFGS: 323 17:40:29 0.772899 0.1080 BFGS: 324 17:40:29 0.756526 0.1067 BFGS: 325 17:40:29 0.740352 0.1054 BFGS: 326 17:40:29 0.724376 0.1040 BFGS: 327 17:40:29 0.708598 0.1027 BFGS: 328 17:40:29 0.693017 0.1014 BFGS: 329 17:40:29 0.677631 0.1001 BFGS: 330 17:40:29 0.662439 0.0988 BFGS: 331 17:40:29 0.647442 0.0975 BFGS: 332 17:40:29 0.632638 0.0962 BFGS: 333 17:40:29 0.618026 0.0949 BFGS: 334 17:40:29 0.603605 0.0936 BFGS: 335 17:40:29 0.589375 0.0924 BFGS: 336 17:40:29 0.575334 0.0911 BFGS: 337 17:40:29 0.561482 0.0899 BFGS: 338 17:40:29 0.547818 0.0886 BFGS: 339 17:40:29 0.534342 0.0874 BFGS: 340 17:40:29 0.521051 0.0861 BFGS: 341 17:40:29 0.507947 0.0849 BFGS: 342 17:40:29 0.495027 0.0837 BFGS: 343 17:40:29 0.482291 0.0824 BFGS: 344 17:40:29 0.469739 0.0812 BFGS: 345 17:40:29 0.457368 0.0800 BFGS: 346 17:40:29 0.445180 0.0788 BFGS: 347 17:40:29 0.433173 0.0776 BFGS: 348 17:40:29 0.421345 0.0764 BFGS: 349 17:40:29 0.409697 0.0752 BFGS: 350 17:40:29 0.398228 0.0740 BFGS: 351 17:40:29 0.386937 0.0728 BFGS: 352 17:40:29 0.375823 0.0717 BFGS: 353 17:40:29 0.364885 0.0705 BFGS: 354 17:40:29 0.354123 0.0693 BFGS: 355 17:40:29 0.343537 0.0682 BFGS: 356 17:40:29 0.333124 0.0670 BFGS: 357 17:40:29 0.322886 0.0659 BFGS: 358 17:40:29 0.312820 0.0647 BFGS: 359 17:40:29 0.302926 0.0636 BFGS: 360 17:40:29 0.293205 0.0625 BFGS: 361 17:40:29 0.283653 0.0613 BFGS: 362 17:40:29 0.274273 0.0602 BFGS: 363 17:40:29 0.265061 0.0591 BFGS: 364 17:40:29 0.256019 0.0580 BFGS: 365 17:40:29 0.247145 0.0569 BFGS: 366 17:40:29 0.238438 0.0558 BFGS: 367 17:40:29 0.229899 0.0547 BFGS: 368 17:40:29 0.221526 0.0536 BFGS: 369 17:40:29 0.213318 0.0525 BFGS: 370 17:40:29 0.205275 0.0514 BFGS: 371 17:40:29 0.197397 0.0503 BFGS: 372 17:40:29 0.189682 0.0493 BFGS: 373 17:40:29 0.182131 0.0482 BFGS: 374 17:40:29 0.174742 0.0471 BFGS: 375 17:40:29 0.167515 0.0461 BFGS: 376 17:40:29 0.160449 0.0450 BFGS: 377 17:40:29 0.153544 0.0440 BFGS: 378 17:40:29 0.146800 0.0429 BFGS: 379 17:40:29 0.140214 0.0419 BFGS: 380 17:40:29 0.133788 0.0408 BFGS: 381 17:40:30 0.127520 0.0398 BFGS: 382 17:40:30 0.121409 0.0388 BFGS: 383 17:40:30 0.115456 0.0378 BFGS: 384 17:40:30 0.109659 0.0367 BFGS: 385 17:40:30 0.104019 0.0357 BFGS: 386 17:40:30 0.098534 0.0347 BFGS: 387 17:40:30 0.093204 0.0337 BFGS: 388 17:40:30 0.088028 0.0327 BFGS: 389 17:40:30 0.083006 0.0317 BFGS: 390 17:40:30 0.078137 0.0307 BFGS: 391 17:40:30 0.073421 0.0297 BFGS: 392 17:40:30 0.068857 0.0287 BFGS: 393 17:40:30 0.064444 0.0278 BFGS: 394 17:40:30 0.060183 0.0268 BFGS: 395 17:40:30 0.056072 0.0258 BFGS: 396 17:40:30 0.052111 0.0249 BFGS: 397 17:40:30 0.048300 0.0239 BFGS: 398 17:40:30 0.044637 0.0229 BFGS: 399 17:40:30 0.041123 0.0220 BFGS: 400 17:40:30 0.037757 0.0210 BFGS: 401 17:40:30 0.034538 0.0201 BFGS: 402 17:40:30 0.031467 0.0191 BFGS: 403 17:40:30 0.028541 0.0182 BFGS: 404 17:40:30 0.025762 0.0173 BFGS: 405 17:40:30 0.023127 0.0163 BFGS: 406 17:40:30 0.020638 0.0154 BFGS: 407 17:40:30 0.018293 0.0145 BFGS: 408 17:40:30 0.016092 0.0136 BFGS: 409 17:40:30 0.014034 0.0126 BFGS: 410 17:40:30 0.012119 0.0117 BFGS: 411 17:40:30 0.010346 0.0108 BFGS: 412 17:40:30 0.008715 0.0099 BFGS: 413 17:40:30 0.007226 0.0090 BFGS: 414 17:40:30 0.005878 0.0081 BFGS: 415 17:40:30 0.004670 0.0072 BFGS: 416 17:40:30 0.003601 0.0063 BFGS: 417 17:40:30 0.002673 0.0055 BFGS: 418 17:40:30 0.001883 0.0046 BFGS: 419 17:40:30 0.001232 0.0037 BFGS: 420 17:40:30 0.000719 0.0028 BFGS: 421 17:40:30 0.000344 0.0019 BFGS: 422 17:40:30 0.000106 0.0011 BFGS: 423 17:40:30 0.000004 0.0002 BFGS: 424 17:40:30 0.000000 0.0000 BFGS: 425 17:40:30 0.000000 0.0000 Minimization converged after 425 steps. Maximum force component: 2.478810006900262e-11 eV/Angstrom Maximum stress component: 1.8955787265138415e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.13884245 0.13884245 0.13884245] [0.36115755 0.86115755 0.63884245] [0.86115755 0.63884245 0.36115755] [0.63884245 0.36115755 0.86115755] [0.63884245 0.63884245 0.63884245] [0.86115755 0.36115755 0.13884245] [0.36115755 0.13884245 0.86115755] [0.13884245 0.86115755 0.36115755] [0.86115755 0.86115755 0.86115755] [0.63884245 0.13884245 0.36115755] [0.13884245 0.36115755 0.63884245] [0.36115755 0.63884245 0.13884245] [0.36115755 0.36115755 0.36115755] [0.13884245 0.63884245 0.86115755] [0.63884245 0.86115755 0.13884245] [0.86115755 0.13884245 0.63884245]] cellpar = Cell([[15.461831842331057, -2.4520124057750916e-37, 0.0], [1.2467365660884759e-36, 15.461831842331057, 0.0], [0.0, 0.0, 15.461831842331057]]) forces = [[ 2.47881001e-11 2.47881001e-11 2.47881001e-11] [-2.47881001e-11 -2.47881001e-11 2.47881001e-11] [-2.47881001e-11 2.47881001e-11 -2.47881001e-11] [ 2.47881001e-11 -2.47881001e-11 -2.47881001e-11] [ 2.47881001e-11 2.47881001e-11 2.47881001e-11] [-2.47881001e-11 -2.47881001e-11 2.47881001e-11] [-2.47881001e-11 2.47881001e-11 -2.47881001e-11] [ 2.47881001e-11 -2.47881001e-11 -2.47881001e-11] [-2.47881001e-11 -2.47881001e-11 -2.47881001e-11] [ 2.47881001e-11 2.47881001e-11 -2.47881001e-11] [ 2.47881001e-11 -2.47881001e-11 2.47881001e-11] [-2.47881001e-11 2.47881001e-11 2.47881001e-11] [-2.47881001e-11 -2.47881001e-11 -2.47881001e-11] [ 2.47881001e-11 2.47881001e-11 -2.47881001e-11] [ 2.47881001e-11 -2.47881001e-11 2.47881001e-11] [-2.47881001e-11 2.47881001e-11 2.47881001e-11]] stress = [-1.89557873e-12 -1.89557873e-12 -1.89557873e-12 0.00000000e+00 0.00000000e+00 -1.07413120e-36] energy per atom = 5.551115123125783e-17 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0