element(s): ['Si'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.868'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[3.868, 0, 0], [0, 3.868, 0], [0, 0, 3.868]] ========================================= Step Time Energy fmax BFGS: 0 17:16:01 -135.690853 40.7828 BFGS: 1 17:16:01 -134.051099 38.4932 BFGS: 2 17:16:02 -132.430070 36.3478 BFGS: 3 17:16:02 -130.820533 34.3410 BFGS: 4 17:16:02 -129.192928 32.4783 BFGS: 5 17:16:02 -127.614043 30.7202 BFGS: 6 17:16:02 -126.051623 29.0744 BFGS: 7 17:16:02 -124.506910 27.5333 BFGS: 8 17:16:02 -122.981150 26.0896 BFGS: 9 17:16:02 -121.475454 24.7366 BFGS: 10 17:16:02 -119.943290 26.8845 BFGS: 11 17:16:02 -118.482974 22.2976 BFGS: 12 17:16:02 -117.045719 21.1792 BFGS: 13 17:16:02 -115.614687 20.1360 BFGS: 14 17:16:02 -114.225246 22.1176 BFGS: 15 17:16:02 -112.858718 18.2202 BFGS: 16 17:16:02 -111.516611 17.3468 BFGS: 17 17:16:02 -110.198797 16.5246 BFGS: 18 17:16:02 -108.889329 15.7564 BFGS: 19 17:16:02 -107.621073 15.0258 BFGS: 20 17:16:02 -106.377038 14.3366 BFGS: 21 17:16:02 -105.157048 13.6862 BFGS: 22 17:16:02 -103.944482 13.5660 BFGS: 23 17:16:02 -102.773108 12.9503 BFGS: 24 17:16:02 -101.625187 12.3683 BFGS: 25 17:16:02 -100.500339 11.8178 BFGS: 26 17:16:02 -99.398314 11.2969 BFGS: 27 17:16:02 -98.318755 10.8035 BFGS: 28 17:16:02 -97.237115 10.3446 BFGS: 29 17:16:02 -96.202586 9.9008 BFGS: 30 17:16:02 -95.189253 9.4798 BFGS: 31 17:16:02 -94.196682 9.0800 BFGS: 32 17:16:02 -93.224469 8.7003 BFGS: 33 17:16:02 -92.272186 8.3393 BFGS: 34 17:16:02 -91.335248 7.9974 BFGS: 35 17:16:02 -90.421662 7.6706 BFGS: 36 17:16:02 -89.526655 7.3595 BFGS: 37 17:16:02 -88.649801 7.0631 BFGS: 38 17:16:02 -87.790576 6.7805 BFGS: 39 17:16:02 -86.948626 6.5110 BFGS: 40 17:16:02 -86.123526 6.2538 BFGS: 41 17:16:02 -85.314828 6.0083 BFGS: 42 17:16:02 -84.489413 5.7838 BFGS: 43 17:16:02 -83.713746 5.5591 BFGS: 44 17:16:02 -82.953147 5.3443 BFGS: 45 17:16:02 -82.207184 5.1388 BFGS: 46 17:16:02 -81.475588 4.9421 BFGS: 47 17:16:02 -80.757797 4.4802 BFGS: 48 17:16:02 -80.053654 4.3028 BFGS: 49 17:16:02 -79.362672 4.1330 BFGS: 50 17:16:02 -78.684563 3.9702 BFGS: 51 17:16:02 -78.018948 4.0118 BFGS: 52 17:16:02 -77.360011 3.6663 BFGS: 53 17:16:02 -76.718606 3.6366 BFGS: 54 17:16:02 -76.088665 3.3852 BFGS: 55 17:16:02 -75.469940 3.2531 BFGS: 56 17:16:03 -74.862131 3.1263 BFGS: 57 17:16:03 -74.264937 3.0045 BFGS: 58 17:16:03 -73.678040 2.8875 BFGS: 59 17:16:03 -73.101227 2.9556 BFGS: 60 17:16:03 -72.534223 2.6670 BFGS: 61 17:16:03 -71.976731 2.6677 BFGS: 62 17:16:03 -71.428551 2.6373 BFGS: 63 17:16:03 -70.889427 2.5391 BFGS: 64 17:16:03 -70.342790 2.4485 BFGS: 65 17:16:03 -69.821692 2.3572 BFGS: 66 17:16:03 -69.308852 2.1036 BFGS: 67 17:16:03 -68.804272 2.0208 BFGS: 68 17:16:03 -68.307635 1.9412 BFGS: 69 17:16:03 -67.818787 2.0240 BFGS: 70 17:16:03 -67.337423 1.9480 BFGS: 71 17:16:03 -66.863415 1.7191 BFGS: 72 17:16:03 -66.396626 1.7426 BFGS: 73 17:16:03 -65.936833 1.6752 BFGS: 74 17:16:03 -65.483894 1.6697 BFGS: 75 17:16:03 -65.037642 1.4586 BFGS: 76 17:16:03 -64.597877 1.5446 BFGS: 77 17:16:03 -64.164559 1.3417 BFGS: 78 17:16:03 -63.737418 1.2863 BFGS: 79 17:16:03 -63.316357 1.2328 BFGS: 80 17:16:03 -62.901173 1.0621 BFGS: 81 17:16:03 -62.483633 1.0153 BFGS: 82 17:16:03 -62.080278 0.9683 BFGS: 83 17:16:03 -61.682464 0.9230 BFGS: 84 17:16:03 -61.290067 0.8792 BFGS: 85 17:16:03 -60.902957 0.8369 BFGS: 86 17:16:03 -60.521019 0.7961 BFGS: 87 17:16:03 -60.144166 0.7567 BFGS: 88 17:16:03 -59.772290 0.7187 BFGS: 89 17:16:03 -59.405261 0.6820 BFGS: 90 17:16:03 -59.042975 0.6465 BFGS: 91 17:16:03 -58.685366 0.6122 BFGS: 92 17:16:03 -58.332299 0.5791 BFGS: 93 17:16:03 -57.983707 0.5472 BFGS: 94 17:16:03 -57.639491 0.5163 BFGS: 95 17:16:03 -57.299558 0.4864 BFGS: 96 17:16:03 -56.963828 0.4576 BFGS: 97 17:16:03 -56.632226 0.4297 BFGS: 98 17:16:03 -56.304643 0.4028 BFGS: 99 17:16:03 -55.981033 0.3768 BFGS: 100 17:16:03 -55.661374 0.3946 BFGS: 101 17:16:03 -55.345374 0.3273 BFGS: 102 17:16:03 -55.033255 0.3460 BFGS: 103 17:16:03 -54.724661 0.2811 BFGS: 104 17:16:03 -54.419735 0.2591 BFGS: 105 17:16:03 -54.118339 0.2379 BFGS: 106 17:16:03 -53.804324 0.2203 BFGS: 107 17:16:03 -53.510246 0.2004 BFGS: 108 17:16:03 -53.219496 0.1811 BFGS: 109 17:16:03 -52.932011 0.1625 BFGS: 110 17:16:03 -52.647735 0.1445 BFGS: 111 17:16:03 -52.366609 0.1271 BFGS: 112 17:16:03 -52.088581 0.1102 BFGS: 113 17:16:03 -51.813596 0.0939 BFGS: 114 17:16:03 -51.541603 0.0782 BFGS: 115 17:16:04 -51.272568 0.0320 BFGS: 116 17:16:04 -51.350486 0.0279 BFGS: 117 17:16:04 -51.620373 0.0827 BFGS: 118 17:16:04 -51.418241 0.0711 BFGS: 119 17:16:04 -51.150538 0.0385 BFGS: 120 17:16:04 -51.244222 0.0335 BFGS: 121 17:16:04 -51.512943 0.0765 BFGS: 122 17:16:04 -51.325807 0.0463 BFGS: 123 17:16:04 -51.059076 0.0317 BFGS: 124 17:16:04 -50.795184 0.0176 BFGS: 125 17:16:04 -50.534140 0.0700 BFGS: 126 17:16:04 -50.742671 0.0596 BFGS: 127 17:16:04 -51.005978 0.0461 BFGS: 128 17:16:04 -51.272128 0.0321 BFGS: 129 17:16:04 -51.541160 0.0781 BFGS: 130 17:16:04 -51.350104 0.0279 BFGS: 131 17:16:04 -51.400224 0.0252 BFGS: 132 17:16:04 -51.670660 0.0856 BFGS: 133 17:16:04 -51.461475 0.0736 BFGS: 134 17:16:04 -51.193303 0.0362 BFGS: 135 17:16:04 -51.281479 0.0316 BFGS: 136 17:16:04 -51.550609 0.0787 BFGS: 137 17:16:04 -51.358236 0.0275 BFGS: 138 17:16:04 -51.407863 0.0248 BFGS: 139 17:16:04 -51.678385 0.0860 BFGS: 140 17:16:04 -51.468109 0.0740 BFGS: 141 17:16:04 -51.199870 0.0359 BFGS: 142 17:16:04 -51.287196 0.0313 BFGS: 143 17:16:04 -51.556390 0.0790 BFGS: 144 17:16:04 -51.363210 0.0272 BFGS: 145 17:16:04 -51.412517 0.0708 BFGS: 146 17:16:04 -51.376885 0.0265 BFGS: 147 17:16:04 -51.386580 0.0259 BFGS: 148 17:16:04 -51.656864 0.0848 BFGS: 149 17:16:04 -51.449612 0.0729 BFGS: 150 17:16:04 -51.181573 0.0369 BFGS: 151 17:16:04 -51.271260 0.0321 BFGS: 152 17:16:04 -51.540283 0.0781 BFGS: 153 17:16:04 -51.349348 0.0279 BFGS: 154 17:16:04 -51.399515 0.0252 BFGS: 155 17:16:04 -51.669942 0.0856 BFGS: 156 17:16:04 -51.460858 0.0735 BFGS: 157 17:16:04 -51.192693 0.0363 BFGS: 158 17:16:04 -51.280948 0.0316 BFGS: 159 17:16:04 -51.550072 0.0786 BFGS: 160 17:16:04 -51.357775 0.0275 BFGS: 161 17:16:04 -51.407429 0.0248 BFGS: 162 17:16:04 -51.677947 0.0860 BFGS: 163 17:16:04 -51.467733 0.0739 BFGS: 164 17:16:04 -51.199498 0.0359 BFGS: 165 17:16:04 -51.286871 0.0313 BFGS: 166 17:16:04 -51.556062 0.0790 BFGS: 167 17:16:04 -51.362928 0.0272 BFGS: 168 17:16:04 -51.412252 0.0708 BFGS: 169 17:16:04 -51.376615 0.0265 BFGS: 170 17:16:04 -51.386317 0.0260 BFGS: 171 17:16:04 -51.656598 0.0848 BFGS: 172 17:16:04 -51.449383 0.0729 BFGS: 173 17:16:04 -51.181346 0.0369 BFGS: 174 17:16:05 -51.271063 0.0321 BFGS: 175 17:16:05 -51.540084 0.0781 BFGS: 176 17:16:05 -51.349174 0.0476 BFGS: 177 17:16:05 -51.082201 0.0421 BFGS: 178 17:16:05 -51.207080 0.0355 BFGS: 179 17:16:05 -51.475395 0.0744 BFGS: 180 17:16:05 -51.293473 0.0309 BFGS: 181 17:16:05 -51.346763 0.0281 BFGS: 182 17:16:05 -51.616612 0.0825 BFGS: 183 17:16:05 -51.415004 0.0709 BFGS: 184 17:16:05 -51.147338 0.0095 BFGS: 185 17:16:05 -51.106412 0.0408 BFGS: 186 17:16:05 -51.139632 0.0391 BFGS: 187 17:16:05 -51.407225 0.0248 BFGS: 188 17:16:05 -51.677741 0.0860 BFGS: 189 17:16:05 -51.467556 0.0739 BFGS: 190 17:16:05 -51.199322 0.0359 BFGS: 191 17:16:05 -51.286718 0.0313 BFGS: 192 17:16:05 -51.555907 0.0790 BFGS: 193 17:16:05 -51.362795 0.0272 BFGS: 194 17:16:05 -51.412128 0.0708 BFGS: 195 17:16:05 -51.376488 0.0265 BFGS: 196 17:16:05 -51.386193 0.0260 BFGS: 197 17:16:05 -51.656472 0.0848 BFGS: 198 17:16:05 -51.449276 0.0729 BFGS: 199 17:16:05 -51.181240 0.0369 BFGS: 200 17:16:05 -51.270970 0.0321 BFGS: 201 17:16:05 -51.539990 0.0781 BFGS: 202 17:16:05 -51.349093 0.0476 BFGS: 203 17:16:05 -51.082121 0.0421 BFGS: 204 17:16:05 -51.207013 0.0355 BFGS: 205 17:16:05 -51.475327 0.0744 BFGS: 206 17:16:05 -51.293414 0.0309 BFGS: 207 17:16:05 -51.346707 0.0281 BFGS: 208 17:16:05 -51.616556 0.0825 BFGS: 209 17:16:05 -51.414955 0.0709 BFGS: 210 17:16:05 -51.147289 0.0387 BFGS: 211 17:16:05 -51.241384 0.0417 BFGS: 212 17:16:05 -51.192529 0.0390 BFGS: 213 17:16:05 -50.927218 0.0246 BFGS: 214 17:16:05 -50.664773 0.0635 BFGS: 215 17:16:05 -50.853685 0.0061 BFGS: 216 17:16:05 -50.873899 0.0529 BFGS: 217 17:16:05 -50.896761 0.0517 BFGS: 218 17:16:05 -51.161731 0.0379 BFGS: 219 17:16:05 -51.429555 0.0718 BFGS: 220 17:16:05 -51.253972 0.0330 BFGS: 221 17:16:05 -51.309181 0.0182 BFGS: 222 17:16:05 -51.289536 0.0311 BFGS: 223 17:16:05 -51.301923 0.0305 BFGS: 224 17:16:05 -51.571284 0.0799 BFGS: 225 17:16:05 -51.376022 0.0265 BFGS: 226 17:16:05 -51.424526 0.0715 BFGS: 227 17:16:05 -51.389138 0.0258 BFGS: 228 17:16:05 -51.398517 0.0253 BFGS: 229 17:16:05 -51.668934 0.0855 BFGS: 230 17:16:05 -51.459991 0.0735 BFGS: 231 17:16:05 -51.191835 0.0363 BFGS: 232 17:16:05 -51.280206 0.0166 BFGS: 233 17:16:06 -51.252401 0.0331 BFGS: 234 17:16:06 -51.270899 0.0321 BFGS: 235 17:16:06 -51.539918 0.0781 BFGS: 236 17:16:06 -51.349034 0.0280 BFGS: 237 17:16:06 -51.399220 0.0253 BFGS: 238 17:16:06 -51.669644 0.0855 BFGS: 239 17:16:06 -51.460601 0.0735 BFGS: 240 17:16:06 -51.192439 0.0363 BFGS: 241 17:16:06 -51.280727 0.0316 BFGS: 242 17:16:06 -51.549849 0.0786 BFGS: 243 17:16:06 -51.357582 0.0275 BFGS: 244 17:16:06 -51.407249 0.0248 BFGS: 245 17:16:06 -51.677764 0.0860 BFGS: 246 17:16:06 -51.467576 0.0739 BFGS: 247 17:16:06 -51.199342 0.0359 BFGS: 248 17:16:06 -51.286736 0.0313 BFGS: 249 17:16:06 -51.555925 0.0790 BFGS: 250 17:16:06 -51.362810 0.0272 BFGS: 251 17:16:06 -51.412142 0.0708 BFGS: 252 17:16:06 -51.376503 0.0265 BFGS: 253 17:16:06 -51.386207 0.0260 BFGS: 254 17:16:06 -51.656487 0.0848 BFGS: 255 17:16:06 -51.449288 0.0729 BFGS: 256 17:16:06 -51.181252 0.0369 BFGS: 257 17:16:06 -51.270981 0.0321 BFGS: 258 17:16:06 -51.540001 0.0781 BFGS: 259 17:16:06 -51.349105 0.0279 BFGS: 260 17:16:06 -51.399286 0.0253 BFGS: 261 17:16:06 -51.669711 0.0855 BFGS: 262 17:16:06 -51.460659 0.0735 BFGS: 263 17:16:06 -51.192496 0.0363 BFGS: 264 17:16:06 -51.280777 0.0316 BFGS: 265 17:16:06 -51.549899 0.0786 BFGS: 266 17:16:06 -51.357626 0.0275 BFGS: 267 17:16:06 -51.407289 0.0248 BFGS: 268 17:16:06 -51.677806 0.0860 BFGS: 269 17:16:06 -51.467611 0.0739 BFGS: 270 17:16:06 -51.199377 0.0359 BFGS: 271 17:16:06 -51.286767 0.0313 BFGS: 272 17:16:06 -51.555956 0.0790 BFGS: 273 17:16:06 -51.362836 0.0272 BFGS: 274 17:16:06 -51.412167 0.0708 BFGS: 275 17:16:06 -51.376528 0.0265 BFGS: 276 17:16:06 -51.386232 0.0260 BFGS: 277 17:16:06 -51.656512 0.0848 BFGS: 278 17:16:06 -51.449310 0.0729 BFGS: 279 17:16:06 -51.181275 0.0113 BFGS: 280 17:16:06 -51.132489 0.0394 BFGS: 281 17:16:06 -51.170415 0.0374 BFGS: 282 17:16:06 -51.438329 0.0723 BFGS: 283 17:16:06 -51.261536 0.0326 BFGS: 284 17:16:06 -51.316394 0.0297 BFGS: 285 17:16:06 -51.585906 0.0807 BFGS: 286 17:16:06 -51.388611 0.0258 BFGS: 287 17:16:06 -51.436287 0.0722 BFGS: 288 17:16:06 -51.401169 0.0252 BFGS: 289 17:16:06 -51.410244 0.0247 BFGS: 290 17:16:06 -51.680794 0.0862 BFGS: 291 17:16:06 -51.470177 0.0741 BFGS: 292 17:16:07 -51.201918 0.0358 BFGS: 293 17:16:07 -51.288978 0.0312 BFGS: 294 17:16:07 -51.558192 0.0791 BFGS: 295 17:16:07 -51.364760 0.0271 BFGS: 296 17:16:07 -51.413972 0.0709 BFGS: 297 17:16:07 -51.378368 0.0264 BFGS: 298 17:16:07 -51.388026 0.0259 BFGS: 299 17:16:07 -51.658324 0.0849 BFGS: 300 17:16:07 -51.450869 0.0730 BFGS: 301 17:16:07 -51.182815 0.0368 BFGS: 302 17:16:07 -51.272343 0.0320 BFGS: 303 17:16:07 -51.541376 0.0781 BFGS: 304 17:16:07 -51.350291 0.0279 BFGS: 305 17:16:07 -51.400408 0.0232 BFGS: 306 17:16:07 -51.377625 0.0264 BFGS: 307 17:16:07 -51.389750 0.0258 BFGS: 308 17:16:07 -51.660067 0.0850 BFGS: 309 17:16:07 -51.452367 0.0731 BFGS: 310 17:16:07 -51.184297 0.0367 BFGS: 311 17:16:07 -51.273639 0.0163 BFGS: 312 17:16:07 -51.246155 0.0334 BFGS: 313 17:16:07 -51.264630 0.0325 BFGS: 314 17:16:07 -51.533583 0.0777 BFGS: 315 17:16:07 -51.343584 0.0201 BFGS: 316 17:16:07 -51.277644 0.0318 BFGS: 317 17:16:07 -51.318010 0.0296 BFGS: 318 17:16:07 -51.587541 0.0808 BFGS: 319 17:16:07 -51.390016 0.0499 BFGS: 320 17:16:07 -51.122604 0.0081 BFGS: 321 17:16:07 -51.070878 0.0427 BFGS: 322 17:16:07 -51.114317 0.0404 BFGS: 323 17:16:07 -51.381638 0.0262 BFGS: 324 17:16:07 -51.651872 0.0845 BFGS: 325 17:16:07 -51.445318 0.0727 BFGS: 326 17:16:07 -51.177326 0.0371 BFGS: 327 17:16:07 -51.267559 0.0323 BFGS: 328 17:16:07 -51.536545 0.0779 BFGS: 329 17:16:07 -51.346125 0.0475 BFGS: 330 17:16:07 -51.079185 0.0422 BFGS: 331 17:16:07 -51.204536 0.0356 BFGS: 332 17:16:07 -51.472822 0.0742 BFGS: 333 17:16:07 -51.291251 0.0444 BFGS: 334 17:16:07 -51.024909 0.0451 BFGS: 335 17:16:07 -51.158687 0.0371 BFGS: 336 17:16:07 -51.098185 0.0412 BFGS: 337 17:16:07 -51.130018 0.0396 BFGS: 338 17:16:07 -51.397504 0.0503 BFGS: 339 17:16:07 -51.247420 0.0334 BFGS: 340 17:16:07 -51.307159 0.0302 BFGS: 341 17:16:07 -51.576575 0.0802 BFGS: 342 17:16:07 -51.380577 0.0263 BFGS: 343 17:16:07 -51.428784 0.0717 BFGS: 344 17:16:07 -51.393490 0.0256 BFGS: 345 17:16:07 -51.402768 0.0233 BFGS: 346 17:16:07 -51.398335 0.0253 BFGS: 347 17:16:07 -51.400637 0.0252 BFGS: 348 17:16:07 -51.671077 0.0856 BFGS: 349 17:16:07 -51.461834 0.0736 BFGS: 350 17:16:07 -51.193657 0.0362 BFGS: 351 17:16:08 -51.281793 0.0167 BFGS: 352 17:16:08 -51.253913 0.0330 BFGS: 353 17:16:08 -51.272415 0.0320 BFGS: 354 17:16:08 -51.541449 0.0782 BFGS: 355 17:16:08 -51.350353 0.0279 BFGS: 356 17:16:08 -51.400458 0.0252 BFGS: 357 17:16:08 -51.670897 0.0856 BFGS: 358 17:16:08 -51.461678 0.0736 BFGS: 359 17:16:08 -51.193504 0.0362 BFGS: 360 17:16:08 -51.281648 0.0439 BFGS: 361 17:16:08 -51.233330 0.0341 BFGS: 362 17:16:08 -51.254454 0.0330 BFGS: 363 17:16:08 -51.523292 0.0771 BFGS: 364 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9622 17:18:43 -51.145061 0.0388 BFGS: 9623 17:18:43 -51.239449 0.0338 BFGS: 9624 17:18:43 -51.508119 0.0762 BFGS: 9625 17:18:43 -51.321658 0.0294 BFGS: 9626 17:18:43 -51.373431 0.0266 BFGS: 9627 17:18:43 -51.643576 0.0840 BFGS: 9628 17:18:43 -51.438186 0.0723 BFGS: 9629 17:18:43 -51.170273 0.0375 BFGS: 9630 17:18:43 -51.261413 0.0326 BFGS: 9631 17:18:43 -51.530329 0.0775 BFGS: 9632 17:18:43 -51.340776 0.0284 BFGS: 9633 17:18:43 -51.391457 0.0257 BFGS: 9634 17:18:43 -51.661794 0.0851 BFGS: 9635 17:18:43 -51.453852 0.0732 BFGS: 9636 17:18:43 -51.185765 0.0366 BFGS: 9637 17:18:43 -51.274914 0.0319 BFGS: 9638 17:18:43 -51.543973 0.0783 BFGS: 9639 17:18:43 -51.352534 0.0206 BFGS: 9640 17:18:43 -51.284602 0.0314 BFGS: 9641 17:18:43 -51.325605 0.0292 BFGS: 9642 17:18:43 -51.595221 0.0812 BFGS: 9643 17:18:43 -51.396619 0.0254 BFGS: 9644 17:18:43 -51.443763 0.0726 BFGS: 9645 17:18:43 -51.408841 0.0237 BFGS: 9646 17:18:43 -51.391941 0.0256 BFGS: 9647 17:18:43 -51.400723 0.0252 BFGS: 9648 17:18:43 -51.671164 0.0856 BFGS: 9649 17:18:43 -51.461909 0.0736 BFGS: 9650 17:18:43 -51.193732 0.0362 BFGS: 9651 17:18:43 -51.281853 0.0315 BFGS: 9652 17:18:43 -51.550987 0.0787 BFGS: 9653 17:18:43 -51.358569 0.0209 BFGS: 9654 17:18:43 -51.289287 0.0171 BFGS: 9655 17:18:43 -51.022953 0.0028 BFGS: 9656 17:18:43 -50.970976 0.0479 BFGS: 9657 17:18:43 -51.020067 0.0453 BFGS: 9658 17:18:43 -51.286364 0.0313 BFGS: 9659 17:18:43 -51.555549 0.0790 BFGS: 9660 17:18:43 -51.362486 0.0272 BFGS: 9661 17:18:43 -51.411852 0.0246 BFGS: 9662 17:18:44 -51.682419 0.0863 BFGS: 9663 17:18:44 -51.471573 0.0742 BFGS: 9664 17:18:44 -51.203300 0.0357 BFGS: 9665 17:18:44 -51.290181 0.0311 BFGS: 9666 17:18:44 -51.559409 0.0792 BFGS: 9667 17:18:44 -51.365807 0.0271 BFGS: 9668 17:18:44 -51.414953 0.0709 BFGS: 9669 17:18:44 -51.379376 0.0221 BFGS: 9670 17:18:44 -51.363327 0.0272 BFGS: 9671 17:18:44 -51.372181 0.0267 BFGS: 9672 17:18:44 -51.642312 0.0840 BFGS: 9673 17:18:44 -51.437101 0.0722 BFGS: 9674 17:18:44 -51.169200 0.0375 BFGS: 9675 17:18:44 -51.260477 0.0327 BFGS: 9676 17:18:44 -51.529382 0.0775 BFGS: 9677 17:18:44 -51.339961 0.0284 BFGS: 9678 17:18:44 -51.390699 0.0227 BFGS: 9679 17:18:44 -51.368179 0.0214 BFGS: 9680 17:18:44 -51.100997 0.0070 BFGS: 9681 17:18:44 -50.973199 0.0002 BFGS: 9682 17:18:44 -50.969890 0.0479 BFGS: 9683 17:18:44 -50.973191 0.0478 BFGS: 9684 17:18:44 -51.238988 0.0338 BFGS: 9685 17:18:44 -51.507653 0.0762 BFGS: 9686 17:18:44 -51.321262 0.0189 BFGS: 9687 17:18:44 -51.260204 0.0327 BFGS: 9688 17:18:44 -51.298897 0.0177 BFGS: 9689 17:18:44 -51.285325 0.0169 BFGS: 9690 17:18:44 -51.019030 0.0026 BFGS: 9691 17:18:44 -50.970874 0.0479 BFGS: 9692 17:18:44 -51.016545 0.0455 BFGS: 9693 17:18:44 -51.282807 0.0315 BFGS: 9694 17:18:44 -51.551952 0.0788 BFGS: 9695 17:18:44 -51.359398 0.0210 BFGS: 9696 17:18:44 -51.289925 0.0311 BFGS: 9697 17:18:44 -51.331406 0.0289 BFGS: 9698 17:18:44 -51.601088 0.0816 BFGS: 9699 17:18:44 -51.401671 0.0233 BFGS: 9700 17:18:44 -51.322484 0.0294 BFGS: 9701 17:18:44 -51.366625 0.0270 BFGS: 9702 17:18:44 -51.636693 0.0836 BFGS: 9703 17:18:44 -51.432272 0.0719 BFGS: 9704 17:18:44 -51.164421 0.0378 BFGS: 9705 17:18:44 -51.256318 0.0153 BFGS: 9706 17:18:44 -51.229732 0.0343 BFGS: 9707 17:18:44 -51.248103 0.0149 BFGS: 9708 17:18:44 -51.242540 0.0336 BFGS: 9709 17:18:44 -51.246393 0.0334 BFGS: 9710 17:18:44 -51.515139 0.0766 BFGS: 9711 17:18:44 -51.327701 0.0291 BFGS: 9712 17:18:44 -51.379136 0.0263 BFGS: 9713 17:18:44 -51.649344 0.0844 BFGS: 9714 17:18:44 -51.443144 0.0725 BFGS: 9715 17:18:44 -51.175178 0.0110 BFGS: 9716 17:18:44 -51.127805 0.0397 BFGS: 9717 17:18:44 -51.164910 0.0375 BFGS: 9718 17:18:44 -51.146890 0.0387 BFGS: 9719 17:18:44 -51.156048 0.0382 BFGS: 9720 17:18:44 -51.423813 0.0714 BFGS: 9721 17:18:44 -51.249022 0.0333 BFGS: 9722 17:18:45 -51.304447 0.0303 BFGS: 9723 17:18:45 -51.573836 0.0800 BFGS: 9724 17:18:45 -51.378218 0.0264 BFGS: 9725 17:18:45 -51.426580 0.0716 BFGS: 9726 17:18:45 -51.391236 0.0257 BFGS: 9727 17:18:45 -51.400562 0.0252 BFGS: 9728 17:18:45 -51.671002 0.0856 BFGS: 9729 17:18:45 -51.461769 0.0736 BFGS: 9730 17:18:45 -51.193594 0.0362 BFGS: 9731 17:18:45 -51.281732 0.0315 BFGS: 9732 17:18:45 -51.550865 0.0787 BFGS: 9733 17:18:45 -51.358457 0.0274 BFGS: 9734 17:18:45 -51.408070 0.0248 BFGS: 9735 17:18:45 -51.678595 0.0861 BFGS: 9736 17:18:45 -51.468289 0.0740 BFGS: 9737 17:18:45 -51.200048 0.0359 BFGS: 9738 17:18:45 -51.287351 0.0312 BFGS: 9739 17:18:45 -51.556547 0.0790 BFGS: 9740 17:18:45 -51.363345 0.0272 BFGS: 9741 17:18:45 -51.412644 0.0708 BFGS: 9742 17:18:45 -51.377022 0.0219 BFGS: 9743 17:18:45 -51.361047 0.0273 BFGS: 9744 17:18:45 -51.369901 0.0268 BFGS: 9745 17:18:45 -51.640006 0.0838 BFGS: 9746 17:18:45 -51.435119 0.0721 BFGS: 9747 17:18:45 -51.167240 0.0376 BFGS: 9748 17:18:45 -51.258769 0.0328 BFGS: 9749 17:18:45 -51.527655 0.0774 BFGS: 9750 17:18:45 -51.338481 0.0198 BFGS: 9751 17:18:45 -51.273666 0.0320 BFGS: 9752 17:18:45 -51.313663 0.0298 BFGS: 9753 17:18:45 -51.583146 0.0805 BFGS: 9754 17:18:45 -51.386235 0.0260 BFGS: 9755 17:18:45 -51.434069 0.0720 BFGS: 9756 17:18:45 -51.398898 0.0253 BFGS: 9757 17:18:45 -51.408030 0.0248 BFGS: 9758 17:18:45 -51.678555 0.0860 BFGS: 9759 17:18:45 -51.468255 0.0740 BFGS: 9760 17:18:45 -51.200015 0.0359 BFGS: 9761 17:18:45 -51.287326 0.0170 BFGS: 9762 17:18:45 -51.259184 0.0426 BFGS: 9763 17:18:45 -51.212440 0.0352 BFGS: 9764 17:18:45 -51.233580 0.0341 BFGS: 9765 17:18:45 -51.502191 0.0759 BFGS: 9766 17:18:45 -51.316552 0.0297 BFGS: 9767 17:18:45 -51.368607 0.0269 BFGS: 9768 17:18:45 -51.638697 0.0837 BFGS: 9769 17:18:45 -51.433994 0.0720 BFGS: 9770 17:18:45 -51.166126 0.0377 BFGS: 9771 17:18:45 -51.257799 0.0328 BFGS: 9772 17:18:45 -51.526674 0.0773 BFGS: 9773 17:18:45 -51.337631 0.0286 BFGS: 9774 17:18:45 -51.388498 0.0258 BFGS: 9775 17:18:45 -51.658801 0.0849 BFGS: 9776 17:18:45 -51.451279 0.0730 BFGS: 9777 17:18:45 -51.183221 0.0368 BFGS: 9778 17:18:45 -51.272696 0.0320 BFGS: 9779 17:18:45 -51.541733 0.0782 BFGS: 9780 17:18:45 -51.350598 0.0279 BFGS: 9781 17:18:46 -51.400688 0.0505 BFGS: 9782 17:18:46 -51.368397 0.0269 BFGS: 9783 17:18:46 -51.379620 0.0263 BFGS: 9784 17:18:46 -51.649833 0.0844 BFGS: 9785 17:18:46 -51.443564 0.0726 BFGS: 9786 17:18:46 -51.175592 0.0372 BFGS: 9787 17:18:46 -51.266040 0.0430 BFGS: 9788 17:18:46 -51.217484 0.0132 BFGS: 9789 17:18:46 -51.195923 0.0361 BFGS: 9790 17:18:46 -51.211696 0.0353 BFGS: 9791 17:18:46 -51.480062 0.0746 BFGS: 9792 17:18:46 -51.297487 0.0448 BFGS: 9793 17:18:46 -51.031073 0.0032 BFGS: 9794 17:18:46 -51.010369 0.0458 BFGS: 9795 17:18:46 -51.029687 0.0301 BFGS: 9796 17:18:46 -51.022041 0.0452 BFGS: 9797 17:18:46 -51.026640 0.0030 BFGS: 9798 17:18:46 -51.026336 0.0299 BFGS: 9799 17:18:46 -51.026036 0.0450 BFGS: 9800 17:18:46 -51.026228 0.0450 BFGS: 9801 17:18:46 -51.292591 0.0310 BFGS: 9802 17:18:46 -51.561846 0.0793 BFGS: 9803 17:18:46 -51.367904 0.0269 BFGS: 9804 17:18:46 -51.416919 0.0711 BFGS: 9805 17:18:46 -51.381374 0.0262 BFGS: 9806 17:18:46 -51.390954 0.0257 BFGS: 9807 17:18:46 -51.661285 0.0851 BFGS: 9808 17:18:46 -51.453414 0.0731 BFGS: 9809 17:18:46 -51.185332 0.0367 BFGS: 9810 17:18:46 -51.274530 0.0435 BFGS: 9811 17:18:46 -51.226093 0.0345 BFGS: 9812 17:18:46 -51.247513 0.0334 BFGS: 9813 17:18:46 -51.516272 0.0767 BFGS: 9814 17:18:46 -51.328682 0.0193 BFGS: 9815 17:18:46 -51.265989 0.0626 BFGS: 9816 17:18:46 -51.175695 0.0381 BFGS: 9817 17:18:46 -51.036082 0.0445 BFGS: 9818 17:18:46 -51.111239 0.0406 BFGS: 9819 17:18:46 -51.378526 0.0264 BFGS: 9820 17:18:46 -51.648728 0.0843 BFGS: 9821 17:18:46 -51.442614 0.0725 BFGS: 9822 17:18:46 -51.174652 0.0372 BFGS: 9823 17:18:46 -51.265229 0.0324 BFGS: 9824 17:18:46 -51.534188 0.0777 BFGS: 9825 17:18:46 -51.344098 0.0282 BFGS: 9826 17:18:46 -51.394581 0.0255 BFGS: 9827 17:18:46 -51.664953 0.0853 BFGS: 9828 17:18:46 -51.456568 0.0733 BFGS: 9829 17:18:46 -51.188451 0.0365 BFGS: 9830 17:18:46 -51.277255 0.0318 BFGS: 9831 17:18:46 -51.546338 0.0784 BFGS: 9832 17:18:46 -51.354562 0.0277 BFGS: 9833 17:18:46 -51.404420 0.0234 BFGS: 9834 17:18:46 -51.381538 0.0262 BFGS: 9835 17:18:46 -51.393614 0.0256 BFGS: 9836 17:18:46 -51.663975 0.0852 BFGS: 9837 17:18:46 -51.455727 0.0733 BFGS: 9838 17:18:46 -51.187619 0.0365 BFGS: 9839 17:18:46 -51.276530 0.0318 BFGS: 9840 17:18:46 -51.545606 0.0784 BFGS: 9841 17:18:47 -51.353932 0.0277 BFGS: 9842 17:18:47 -51.403820 0.0250 BFGS: 9843 17:18:47 -51.674297 0.0858 BFGS: 9844 17:18:47 -51.464599 0.0738 BFGS: 9845 17:18:47 -51.196395 0.0361 BFGS: 9846 17:18:47 -51.284170 0.0314 BFGS: 9847 17:18:47 -51.553331 0.0788 BFGS: 9848 17:18:47 -51.360578 0.0273 BFGS: 9849 17:18:47 -51.410069 0.0237 BFGS: 9850 17:18:47 -51.387052 0.0259 BFGS: 9851 17:18:47 -51.399064 0.0231 BFGS: 9852 17:18:47 -51.393393 0.0256 BFGS: 9853 17:18:47 -51.396366 0.0254 BFGS: 9854 17:18:47 -51.666758 0.0854 BFGS: 9855 17:18:47 -51.458120 0.0734 BFGS: 9856 17:18:47 -51.189985 0.0364 BFGS: 9857 17:18:47 -51.278591 0.0317 BFGS: 9858 17:18:47 -51.547689 0.0785 BFGS: 9859 17:18:47 -51.355724 0.0276 BFGS: 9860 17:18:47 -51.405504 0.0249 BFGS: 9861 17:18:47 -51.675999 0.0859 BFGS: 9862 17:18:47 -51.466060 0.0738 BFGS: 9863 17:18:47 -51.197842 0.0360 BFGS: 9864 17:18:47 -51.285430 0.0314 BFGS: 9865 17:18:47 -51.554604 0.0789 BFGS: 9866 17:18:47 -51.361681 0.0211 BFGS: 9867 17:18:47 -51.291697 0.0173 BFGS: 9868 17:18:47 -51.025339 0.0450 BFGS: 9869 17:18:47 -51.217608 0.0350 BFGS: 9870 17:18:47 -51.486042 0.0750 BFGS: 9871 17:18:47 -51.302638 0.0450 BFGS: 9872 17:18:47 -51.036169 0.0445 BFGS: 9873 17:18:47 -51.168216 0.0376 BFGS: 9874 17:18:47 -51.436106 0.0721 BFGS: 9875 17:18:47 -51.259619 0.0327 BFGS: 9876 17:18:47 -51.314567 0.0298 BFGS: 9877 17:18:47 -51.584059 0.0806 BFGS: 9878 17:18:47 -51.387022 0.0259 BFGS: 9879 17:18:47 -51.434803 0.0721 BFGS: 9880 17:18:47 -51.399649 0.0504 BFGS: 9881 17:18:47 -51.317837 0.0296 BFGS: 9882 17:18:47 -51.348077 0.0280 BFGS: 9883 17:18:47 -51.617939 0.0825 BFGS: 9884 17:18:47 -51.416146 0.0710 BFGS: 9885 17:18:47 -51.148467 0.0095 BFGS: 9886 17:18:47 -51.107279 0.0408 BFGS: 9887 17:18:47 -51.140665 0.0390 BFGS: 9888 17:18:47 -51.408269 0.0248 BFGS: 9889 17:18:47 -51.678796 0.0861 BFGS: 9890 17:18:47 -51.468462 0.0740 BFGS: 9891 17:18:47 -51.200220 0.0359 BFGS: 9892 17:18:47 -51.287500 0.0312 BFGS: 9893 17:18:47 -51.556698 0.0790 BFGS: 9894 17:18:47 -51.363475 0.0272 BFGS: 9895 17:18:47 -51.412766 0.0708 BFGS: 9896 17:18:47 -51.377138 0.0264 BFGS: 9897 17:18:47 -51.386827 0.0259 BFGS: 9898 17:18:47 -51.657113 0.0848 BFGS: 9899 17:18:47 -51.449827 0.0729 BFGS: 9900 17:18:47 -51.181786 0.0113 BFGS: 9901 17:18:48 -51.132882 0.0087 BFGS: 9902 17:18:48 -50.972157 0.0001 BFGS: 9903 17:18:48 -50.969886 0.0479 BFGS: 9904 17:18:48 -50.972151 0.0001 BFGS: 9905 17:18:48 -50.972145 0.0001 BFGS: 9906 17:18:48 -50.969273 0.0000 BFGS: 9907 17:18:48 -50.969861 0.0479 BFGS: 9908 17:18:48 -50.970445 0.0479 BFGS: 9909 17:18:48 -51.236212 0.0340 BFGS: 9910 17:18:48 -51.504849 0.0761 BFGS: 9911 17:18:48 -51.318841 0.0296 BFGS: 9912 17:18:48 -51.370778 0.0216 BFGS: 9913 17:18:48 -51.348849 0.0280 BFGS: 9914 17:18:48 -51.361225 0.0211 BFGS: 9915 17:18:48 -51.355904 0.0276 BFGS: 9916 17:18:48 -51.358918 0.0274 BFGS: 9917 17:18:48 -51.628898 0.0832 BFGS: 9918 17:18:48 -51.425575 0.0715 BFGS: 9919 17:18:48 -51.157790 0.0381 BFGS: 9920 17:18:48 -51.250540 0.0332 BFGS: 9921 17:18:48 -51.519332 0.0769 BFGS: 9922 17:18:48 -51.331317 0.0194 BFGS: 9923 17:18:48 -51.268073 0.0323 BFGS: 9924 17:18:48 -51.307534 0.0302 BFGS: 9925 17:18:48 -51.576955 0.0802 BFGS: 9926 17:18:48 -51.380904 0.0262 BFGS: 9927 17:18:48 -51.429090 0.0717 BFGS: 9928 17:18:48 -51.393803 0.0255 BFGS: 9929 17:18:48 -51.403064 0.0250 BFGS: 9930 17:18:48 -51.673532 0.0858 BFGS: 9931 17:18:48 -51.463942 0.0737 BFGS: 9932 17:18:48 -51.195745 0.0361 BFGS: 9933 17:18:48 -51.283604 0.0314 BFGS: 9934 17:18:48 -51.552759 0.0788 BFGS: 9935 17:18:48 -51.360086 0.0274 BFGS: 9936 17:18:48 -51.409599 0.0247 BFGS: 9937 17:18:48 -51.680141 0.0861 BFGS: 9938 17:18:48 -51.469617 0.0740 BFGS: 9939 17:18:48 -51.201365 0.0124 BFGS: 9940 17:18:48 -51.147917 0.0095 BFGS: 9941 17:18:48 -50.972441 0.0478 BFGS: 9942 17:18:48 -51.118758 0.0402 BFGS: 9943 17:18:48 -51.386130 0.0260 BFGS: 9944 17:18:48 -51.656409 0.0848 BFGS: 9945 17:18:48 -51.449221 0.0729 BFGS: 9946 17:18:48 -51.181187 0.0113 BFGS: 9947 17:18:48 -51.132422 0.0394 BFGS: 9948 17:18:48 -51.170336 0.0375 BFGS: 9949 17:18:48 -51.438249 0.0723 BFGS: 9950 17:18:48 -51.261467 0.0326 BFGS: 9951 17:18:48 -51.316328 0.0297 BFGS: 9952 17:18:48 -51.585840 0.0807 BFGS: 9953 17:18:48 -51.388554 0.0258 BFGS: 9954 17:18:48 -51.436234 0.0721 BFGS: 9955 17:18:48 -51.401115 0.0252 BFGS: 9956 17:18:48 -51.410191 0.0247 BFGS: 9957 17:18:48 -51.680740 0.0862 BFGS: 9958 17:18:48 -51.470131 0.0741 BFGS: 9959 17:18:48 -51.201874 0.0124 BFGS: 9960 17:18:48 -51.148307 0.0386 BFGS: 9961 17:18:49 -51.188842 0.0365 BFGS: 9962 17:18:49 -51.456963 0.0733 BFGS: 9963 17:18:49 -51.277595 0.0318 BFGS: 9964 17:18:49 -51.331678 0.0289 BFGS: 9965 17:18:49 -51.601363 0.0816 BFGS: 9966 17:18:49 -51.401900 0.0251 BFGS: 9967 17:18:49 -51.448687 0.0729 BFGS: 9968 17:18:49 -51.413875 0.0709 BFGS: 9969 17:18:49 -51.146221 0.0387 BFGS: 9970 17:18:49 -51.240461 0.0337 BFGS: 9971 17:18:49 -51.509141 0.0763 BFGS: 9972 17:18:49 -51.322538 0.0294 BFGS: 9973 17:18:49 -51.374262 0.0266 BFGS: 9974 17:18:49 -51.644416 0.0841 BFGS: 9975 17:18:49 -51.438908 0.0723 BFGS: 9976 17:18:49 -51.170989 0.0107 BFGS: 9977 17:18:49 -51.124586 0.0082 BFGS: 9978 17:18:49 -50.971854 0.0478 BFGS: 9979 17:18:49 -51.102084 0.0410 BFGS: 9980 17:18:49 -51.369270 0.0269 BFGS: 9981 17:18:49 -51.639367 0.0838 BFGS: 9982 17:18:49 -51.434570 0.0721 BFGS: 9983 17:18:49 -51.166696 0.0376 BFGS: 9984 17:18:49 -51.258296 0.0328 BFGS: 9985 17:18:49 -51.527177 0.0773 BFGS: 9986 17:18:49 -51.338063 0.0285 BFGS: 9987 17:18:49 -51.388913 0.0226 BFGS: 9988 17:18:49 -51.366434 0.0270 BFGS: 9989 17:18:49 -51.378672 0.0264 BFGS: 9990 17:18:49 -51.648876 0.0843 BFGS: 9991 17:18:49 -51.442741 0.0725 BFGS: 9992 17:18:49 -51.174778 0.0372 BFGS: 9993 17:18:49 -51.265338 0.0324 BFGS: 9994 17:18:49 -51.534299 0.0777 BFGS: 9995 17:18:49 -51.344200 0.0201 BFGS: 9996 17:18:49 -51.278123 0.0317 BFGS: 9997 17:18:49 -51.318534 0.0296 BFGS: 9998 17:18:49 -51.588071 0.0808 BFGS: 9999 17:18:49 -51.390472 0.0257 BFGS: 10000 17:18:49 -51.438025 0.0723 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 0.0008458824141708714 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.81973558e-32]] cellpar = Cell([[9.39845068948253, -2.746869795066667e-30, -1.3310546946373611e-31], [-2.3471652201949947e-30, 9.398450689482438, 5.407190629794615e-16], [1.600139293212656e-31, 5.40719062979463e-16, 9.398450689482534]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-8.45882414e-04 -8.45882414e-04 -8.45882414e-04 8.91932248e-20 3.04341738e-36 2.02318647e-50] energy per atom = -12.859506208914697 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0