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_VashishtaKaliaRino_1990_SiO__SM_887826436433_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 05:13:45 605.150008 83.769455 BFGS: 1 05:13:45 592.815048 81.775556 BFGS: 2 05:13:45 580.870905 79.840606 BFGS: 3 05:13:45 569.294793 77.966144 BFGS: 4 05:13:45 558.025335 76.159785 BFGS: 5 05:13:46 547.084313 74.428968 BFGS: 6 05:13:46 536.463175 72.749132 BFGS: 7 05:13:46 526.147510 71.124201 BFGS: 8 05:13:46 516.124240 69.543592 BFGS: 9 05:13:46 506.377986 67.994390 BFGS: 10 05:13:46 496.891411 66.474897 BFGS: 11 05:13:47 487.620949 64.980510 BFGS: 12 05:13:47 478.501782 63.504505 BFGS: 13 05:13:47 469.522151 62.045794 BFGS: 14 05:13:47 460.690712 60.604874 BFGS: 15 05:13:47 452.013929 59.182089 BFGS: 16 05:13:47 443.495311 57.822180 BFGS: 17 05:13:47 435.192815 56.495287 BFGS: 18 05:13:48 427.091980 55.191304 BFGS: 19 05:13:48 419.173815 53.908387 BFGS: 20 05:13:48 411.436884 52.646120 BFGS: 21 05:13:48 403.879286 51.404074 BFGS: 22 05:13:48 396.498400 50.211882 BFGS: 23 05:13:48 389.304625 49.141582 BFGS: 24 05:13:48 382.328937 48.105069 BFGS: 25 05:13:49 375.544635 47.088604 BFGS: 26 05:13:49 368.942081 46.091281 BFGS: 27 05:13:49 362.512968 45.112288 BFGS: 28 05:13:49 356.250035 44.150892 BFGS: 29 05:13:49 350.146862 43.206420 BFGS: 30 05:13:49 344.197079 42.297239 BFGS: 31 05:13:49 338.388290 41.416963 BFGS: 32 05:13:49 332.691231 40.546842 BFGS: 33 05:13:50 327.096311 39.687330 BFGS: 34 05:13:50 321.590280 38.836830 BFGS: 35 05:13:50 316.173967 37.995347 BFGS: 36 05:13:50 310.847087 37.187289 BFGS: 37 05:13:50 305.619819 36.395674 BFGS: 38 05:13:50 300.494968 35.630850 BFGS: 39 05:13:50 295.484716 34.917097 BFGS: 40 05:13:50 290.619271 34.235739 BFGS: 41 05:13:51 285.877604 33.576844 BFGS: 42 05:13:51 281.250705 32.930721 BFGS: 43 05:13:51 276.736454 32.296889 BFGS: 44 05:13:51 272.332467 31.674891 BFGS: 45 05:13:51 268.036201 31.064294 BFGS: 46 05:13:51 263.844845 30.464683 BFGS: 47 05:13:51 259.746511 29.874555 BFGS: 48 05:13:51 255.727226 29.313874 BFGS: 49 05:13:52 251.786392 28.767648 BFGS: 50 05:13:52 247.924695 28.227539 BFGS: 51 05:13:52 244.136697 27.717967 BFGS: 52 05:13:52 240.408814 27.213531 BFGS: 53 05:13:52 236.739351 26.713808 BFGS: 54 05:13:52 233.127017 26.218765 BFGS: 55 05:13:52 229.570727 25.728366 BFGS: 56 05:13:52 226.069497 25.252899 BFGS: 57 05:13:53 222.624086 24.831073 BFGS: 58 05:13:53 219.252843 24.415249 BFGS: 59 05:13:53 215.952906 24.005313 BFGS: 60 05:13:53 212.721758 23.601149 BFGS: 61 05:13:53 209.557160 23.202645 BFGS: 62 05:13:53 206.457103 22.809687 BFGS: 63 05:13:53 203.419771 22.422167 BFGS: 64 05:13:53 200.443502 22.039973 BFGS: 65 05:13:54 197.526769 21.663001 BFGS: 66 05:13:54 194.668155 21.291143 BFGS: 67 05:13:54 191.866339 20.924297 BFGS: 68 05:13:54 189.120083 20.562362 BFGS: 69 05:13:54 186.428217 20.205239 BFGS: 70 05:13:54 183.789635 19.852831 BFGS: 71 05:13:54 181.203218 19.505984 BFGS: 72 05:13:54 178.663742 19.168582 BFGS: 73 05:13:54 176.162458 18.834367 BFGS: 74 05:13:55 173.698988 18.503309 BFGS: 75 05:13:55 171.272983 18.175379 BFGS: 76 05:13:55 168.883363 17.854611 BFGS: 77 05:13:55 166.518016 17.539191 BFGS: 78 05:13:55 164.173316 17.227258 BFGS: 79 05:13:55 161.850698 16.918680 BFGS: 80 05:13:55 159.550893 16.643769 BFGS: 81 05:13:55 157.282994 16.401780 BFGS: 82 05:13:56 155.057033 16.163516 BFGS: 83 05:13:56 152.872286 15.928871 BFGS: 84 05:13:56 150.728025 15.697745 BFGS: 85 05:13:56 148.623517 15.470044 BFGS: 86 05:13:56 146.558032 15.245676 BFGS: 87 05:13:56 144.530845 15.024554 BFGS: 88 05:13:56 142.541238 14.806596 BFGS: 89 05:13:56 140.588221 14.591722 BFGS: 90 05:13:57 138.666089 14.379542 BFGS: 91 05:13:57 136.771966 14.169802 BFGS: 92 05:13:57 134.905610 13.962452 BFGS: 93 05:13:57 133.066766 13.757440 BFGS: 94 05:13:57 131.255173 13.554721 BFGS: 95 05:13:57 129.470558 13.354248 BFGS: 96 05:13:57 127.712648 13.155980 BFGS: 97 05:13:57 125.981164 12.959873 BFGS: 98 05:13:58 124.275826 12.765890 BFGS: 99 05:13:58 122.596352 12.573991 BFGS: 100 05:13:58 120.942460 12.384140 BFGS: 101 05:13:58 119.313871 12.196301 BFGS: 102 05:13:58 117.710304 12.010440 BFGS: 103 05:13:58 116.131484 11.826524 BFGS: 104 05:13:58 114.577134 11.644520 BFGS: 105 05:13:59 113.046941 11.467438 BFGS: 106 05:13:59 111.539894 11.301556 BFGS: 107 05:13:59 110.055940 11.137224 BFGS: 108 05:13:59 108.594332 10.976692 BFGS: 109 05:13:59 107.151333 10.818915 BFGS: 110 05:13:59 105.725871 10.663011 BFGS: 111 05:13:59 104.318017 10.508917 BFGS: 112 05:13:59 102.927787 10.360828 BFGS: 113 05:13:59 101.555757 10.225161 BFGS: 114 05:14:00 100.204376 10.091131 BFGS: 115 05:14:00 98.873392 9.958704 BFGS: 116 05:14:00 97.562549 9.827845 BFGS: 117 05:14:00 96.271595 9.698520 BFGS: 118 05:14:00 95.000275 9.570699 BFGS: 119 05:14:00 93.748337 9.444351 BFGS: 120 05:14:00 92.515530 9.319447 BFGS: 121 05:14:00 91.301602 9.195960 BFGS: 122 05:14:00 90.106308 9.073862 BFGS: 123 05:14:01 88.929402 8.953127 BFGS: 124 05:14:01 87.770642 8.833730 BFGS: 125 05:14:01 86.629789 8.715648 BFGS: 126 05:14:01 85.506605 8.598855 BFGS: 127 05:14:01 84.400858 8.483331 BFGS: 128 05:14:01 83.312317 8.369052 BFGS: 129 05:14:01 82.240757 8.255997 BFGS: 130 05:14:01 81.185953 8.144144 BFGS: 131 05:14:01 80.147685 8.033475 BFGS: 132 05:14:02 79.125737 7.923968 BFGS: 133 05:14:02 78.119853 7.817431 BFGS: 134 05:14:02 77.129001 7.721534 BFGS: 135 05:14:02 76.153301 7.626191 BFGS: 136 05:14:02 75.192352 7.531422 BFGS: 137 05:14:02 74.245790 7.437242 BFGS: 138 05:14:02 73.313279 7.343665 BFGS: 139 05:14:02 72.394509 7.250701 BFGS: 140 05:14:03 71.489191 7.158360 BFGS: 141 05:14:03 70.597057 7.066649 BFGS: 142 05:14:03 69.717858 6.975574 BFGS: 143 05:14:03 68.851360 6.885140 BFGS: 144 05:14:03 67.997343 6.795351 BFGS: 145 05:14:03 67.155600 6.706209 BFGS: 146 05:14:03 66.325935 6.617715 BFGS: 147 05:14:03 65.508164 6.529872 BFGS: 148 05:14:03 64.702111 6.442678 BFGS: 149 05:14:04 63.907609 6.356163 BFGS: 150 05:14:04 63.124222 6.276734 BFGS: 151 05:14:04 62.352008 6.198165 BFGS: 152 05:14:04 61.590859 6.120438 BFGS: 153 05:14:04 60.840671 6.043537 BFGS: 154 05:14:04 60.101334 5.967445 BFGS: 155 05:14:04 59.372741 5.892145 BFGS: 156 05:14:04 58.654783 5.817624 BFGS: 157 05:14:05 57.947353 5.743866 BFGS: 158 05:14:05 57.250340 5.670857 BFGS: 159 05:14:05 56.563637 5.598583 BFGS: 160 05:14:05 55.887134 5.527032 BFGS: 161 05:14:05 55.220725 5.456189 BFGS: 162 05:14:05 54.564300 5.386043 BFGS: 163 05:14:05 53.917753 5.316582 BFGS: 164 05:14:05 53.280977 5.247795 BFGS: 165 05:14:05 52.653866 5.179668 BFGS: 166 05:14:06 52.036315 5.112193 BFGS: 167 05:14:06 51.428221 5.045358 BFGS: 168 05:14:06 50.829478 4.979153 BFGS: 169 05:14:06 50.239985 4.913568 BFGS: 170 05:14:06 49.659641 4.848592 BFGS: 171 05:14:06 49.088344 4.784218 BFGS: 172 05:14:06 48.525994 4.720434 BFGS: 173 05:14:06 47.972494 4.657233 BFGS: 174 05:14:06 47.427745 4.594605 BFGS: 175 05:14:06 46.891652 4.532543 BFGS: 176 05:14:07 46.364064 4.472588 BFGS: 177 05:14:07 45.843598 4.417269 BFGS: 178 05:14:07 45.329047 4.362377 BFGS: 179 05:14:07 44.820380 4.307905 BFGS: 180 05:14:07 44.317560 4.253847 BFGS: 181 05:14:07 43.820554 4.200196 BFGS: 182 05:14:07 43.329328 4.146946 BFGS: 183 05:14:07 42.843846 4.094090 BFGS: 184 05:14:07 42.364074 4.041624 BFGS: 185 05:14:08 41.889977 3.989542 BFGS: 186 05:14:08 41.421520 3.937837 BFGS: 187 05:14:08 40.958667 3.886506 BFGS: 188 05:14:08 40.501385 3.835544 BFGS: 189 05:14:08 40.049639 3.784944 BFGS: 190 05:14:08 39.603393 3.734704 BFGS: 191 05:14:08 39.162612 3.684817 BFGS: 192 05:14:08 38.727116 3.642918 BFGS: 193 05:14:08 38.296615 3.607291 BFGS: 194 05:14:09 37.871315 3.572204 BFGS: 195 05:14:09 37.451179 3.537637 BFGS: 196 05:14:09 37.036169 3.503568 BFGS: 197 05:14:09 36.626246 3.469978 BFGS: 198 05:14:09 36.221370 3.436851 BFGS: 199 05:14:09 35.821500 3.404168 BFGS: 200 05:14:09 35.426595 3.371914 BFGS: 201 05:14:09 35.036611 3.340073 BFGS: 202 05:14:09 34.651505 3.308632 BFGS: 203 05:14:10 34.271234 3.277577 BFGS: 204 05:14:10 33.895751 3.246895 BFGS: 205 05:14:10 33.525013 3.216575 BFGS: 206 05:14:10 33.158974 3.186604 BFGS: 207 05:14:10 32.797468 3.156972 BFGS: 208 05:14:10 32.440096 3.127606 BFGS: 209 05:14:10 32.086819 3.098498 BFGS: 210 05:14:10 31.737604 3.069644 BFGS: 211 05:14:10 31.392412 3.041038 BFGS: 212 05:14:10 31.051209 3.012674 BFGS: 213 05:14:10 30.713959 2.984549 BFGS: 214 05:14:10 30.380627 2.956656 BFGS: 215 05:14:11 30.051176 2.928992 BFGS: 216 05:14:11 29.725572 2.901553 BFGS: 217 05:14:11 29.403780 2.874333 BFGS: 218 05:14:11 29.085764 2.847329 BFGS: 219 05:14:11 28.771492 2.820537 BFGS: 220 05:14:11 28.460927 2.793953 BFGS: 221 05:14:11 28.154037 2.767574 BFGS: 222 05:14:11 27.850788 2.741395 BFGS: 223 05:14:12 27.551146 2.715414 BFGS: 224 05:14:12 27.255078 2.689628 BFGS: 225 05:14:12 26.962551 2.664032 BFGS: 226 05:14:12 26.673533 2.638625 BFGS: 227 05:14:12 26.387991 2.613402 BFGS: 228 05:14:12 26.105894 2.588362 BFGS: 229 05:14:12 25.827210 2.563500 BFGS: 230 05:14:12 25.551907 2.538815 BFGS: 231 05:14:12 25.279955 2.514304 BFGS: 232 05:14:12 25.011323 2.489963 BFGS: 233 05:14:13 24.745981 2.465791 BFGS: 234 05:14:13 24.483899 2.441785 BFGS: 235 05:14:13 24.225047 2.417943 BFGS: 236 05:14:13 23.969395 2.394261 BFGS: 237 05:14:13 23.716915 2.370739 BFGS: 238 05:14:13 23.467578 2.347373 BFGS: 239 05:14:13 23.221355 2.324161 BFGS: 240 05:14:13 22.978219 2.301101 BFGS: 241 05:14:13 22.738141 2.278191 BFGS: 242 05:14:14 22.501094 2.255429 BFGS: 243 05:14:14 22.267052 2.232813 BFGS: 244 05:14:14 22.035986 2.210340 BFGS: 245 05:14:14 21.807871 2.188010 BFGS: 246 05:14:14 21.582680 2.165819 BFGS: 247 05:14:14 21.360387 2.143767 BFGS: 248 05:14:14 21.140967 2.121850 BFGS: 249 05:14:14 20.924394 2.100068 BFGS: 250 05:14:15 20.710643 2.078419 BFGS: 251 05:14:15 20.499690 2.056900 BFGS: 252 05:14:15 20.291510 2.035510 BFGS: 253 05:14:15 20.086078 2.014248 BFGS: 254 05:14:15 19.883371 1.993112 BFGS: 255 05:14:15 19.683336 1.974957 BFGS: 256 05:14:15 19.485779 1.960887 BFGS: 257 05:14:15 19.290735 1.946893 BFGS: 258 05:14:16 19.098172 1.932975 BFGS: 259 05:14:16 18.908061 1.919133 BFGS: 260 05:14:16 18.720370 1.905366 BFGS: 261 05:14:16 18.535072 1.891672 BFGS: 262 05:14:16 18.352137 1.878052 BFGS: 263 05:14:16 18.171536 1.864505 BFGS: 264 05:14:16 17.993243 1.851030 BFGS: 265 05:14:17 17.817230 1.837626 BFGS: 266 05:14:17 17.643470 1.824293 BFGS: 267 05:14:17 17.471937 1.811030 BFGS: 268 05:14:17 17.302605 1.797835 BFGS: 269 05:14:17 17.135447 1.784709 BFGS: 270 05:14:17 16.970440 1.771650 BFGS: 271 05:14:18 16.807558 1.758658 BFGS: 272 05:14:18 16.646777 1.745731 BFGS: 273 05:14:18 16.488073 1.732870 BFGS: 274 05:14:18 16.331423 1.720073 BFGS: 275 05:14:18 16.176802 1.707339 BFGS: 276 05:14:18 16.024189 1.694668 BFGS: 277 05:14:18 15.873561 1.682058 BFGS: 278 05:14:19 15.724895 1.669510 BFGS: 279 05:14:19 15.578170 1.657021 BFGS: 280 05:14:19 15.433365 1.644592 BFGS: 281 05:14:19 15.290457 1.632222 BFGS: 282 05:14:19 15.149427 1.619910 BFGS: 283 05:14:20 15.010254 1.607654 BFGS: 284 05:14:20 14.872917 1.595455 BFGS: 285 05:14:20 14.737396 1.583311 BFGS: 286 05:14:20 14.603673 1.571222 BFGS: 287 05:14:20 14.471727 1.559187 BFGS: 288 05:14:20 14.341539 1.547205 BFGS: 289 05:14:21 14.213090 1.535276 BFGS: 290 05:14:21 14.086362 1.523399 BFGS: 291 05:14:21 13.961337 1.511573 BFGS: 292 05:14:21 13.837997 1.499797 BFGS: 293 05:14:21 13.716323 1.488071 BFGS: 294 05:14:22 13.596298 1.476393 BFGS: 295 05:14:22 13.477905 1.464765 BFGS: 296 05:14:22 13.361127 1.453184 BFGS: 297 05:14:22 13.245947 1.441650 BFGS: 298 05:14:22 13.132339 1.430162 BFGS: 299 05:14:23 13.020155 1.418746 BFGS: 300 05:14:23 12.909303 1.407450 BFGS: 301 05:14:23 12.799767 1.396269 BFGS: 302 05:14:24 12.691533 1.385199 BFGS: 303 05:14:24 12.584586 1.374237 BFGS: 304 05:14:24 12.478905 1.364209 BFGS: 305 05:14:24 12.374120 1.358250 BFGS: 306 05:14:25 12.269999 1.352324 BFGS: 307 05:14:25 12.166538 1.346432 BFGS: 308 05:14:25 12.063732 1.340570 BFGS: 309 05:14:25 11.961577 1.334739 BFGS: 310 05:14:26 11.860069 1.328937 BFGS: 311 05:14:26 11.759204 1.323162 BFGS: 312 05:14:26 11.658978 1.317414 BFGS: 313 05:14:27 11.559387 1.311692 BFGS: 314 05:14:27 11.460427 1.305993 BFGS: 315 05:14:27 11.362095 1.300318 BFGS: 316 05:14:28 11.264387 1.294664 BFGS: 317 05:14:28 11.167299 1.289032 BFGS: 318 05:14:29 11.070827 1.283420 BFGS: 319 05:14:29 10.974968 1.277827 BFGS: 320 05:14:29 10.879719 1.272252 BFGS: 321 05:14:30 10.785076 1.266694 BFGS: 322 05:14:30 10.691035 1.261153 BFGS: 323 05:14:30 10.597594 1.255628 BFGS: 324 05:14:30 10.504749 1.250118 BFGS: 325 05:14:31 10.412496 1.244621 BFGS: 326 05:14:31 10.320833 1.239138 BFGS: 327 05:14:31 10.229757 1.233667 BFGS: 328 05:14:31 10.139265 1.228209 BFGS: 329 05:14:32 10.049353 1.222761 BFGS: 330 05:14:32 9.960019 1.217324 BFGS: 331 05:14:33 9.871260 1.211897 BFGS: 332 05:14:33 9.783073 1.206479 BFGS: 333 05:14:33 9.695455 1.201070 BFGS: 334 05:14:34 9.608404 1.195669 BFGS: 335 05:14:34 9.521916 1.190276 BFGS: 336 05:14:34 9.435991 1.184889 BFGS: 337 05:14:35 9.350624 1.179509 BFGS: 338 05:14:35 9.265813 1.174135 BFGS: 339 05:14:35 9.181557 1.168767 BFGS: 340 05:14:35 9.097852 1.163403 BFGS: 341 05:14:36 9.014696 1.158045 BFGS: 342 05:14:36 8.932088 1.152690 BFGS: 343 05:14:36 8.850024 1.147340 BFGS: 344 05:14:36 8.768504 1.141993 BFGS: 345 05:14:37 8.687523 1.136649 BFGS: 346 05:14:37 8.607082 1.131307 BFGS: 347 05:14:38 8.527177 1.125969 BFGS: 348 05:14:38 8.447806 1.120632 BFGS: 349 05:14:38 8.368968 1.115297 BFGS: 350 05:14:39 8.290661 1.109964 BFGS: 351 05:14:39 8.212883 1.104632 BFGS: 352 05:14:39 8.135632 1.099302 BFGS: 353 05:14:40 8.058907 1.093972 BFGS: 354 05:14:40 7.982705 1.088643 BFGS: 355 05:14:41 7.907025 1.083315 BFGS: 356 05:14:41 7.831866 1.077987 BFGS: 357 05:14:41 7.757226 1.072659 BFGS: 358 05:14:41 7.683103 1.067331 BFGS: 359 05:14:42 7.609496 1.062004 BFGS: 360 05:14:42 7.536403 1.056676 BFGS: 361 05:14:42 7.463823 1.051348 BFGS: 362 05:14:43 7.391755 1.046020 BFGS: 363 05:14:43 7.320196 1.040692 BFGS: 364 05:14:43 7.249147 1.035364 BFGS: 365 05:14:44 7.178604 1.030035 BFGS: 366 05:14:44 7.108568 1.024707 BFGS: 367 05:14:44 7.039037 1.019378 BFGS: 368 05:14:45 6.970008 1.014048 BFGS: 369 05:14:45 6.901482 1.008719 BFGS: 370 05:14:45 6.833457 1.003390 BFGS: 371 05:14:46 6.765932 0.998061 BFGS: 372 05:14:46 6.698905 0.992732 BFGS: 373 05:14:46 6.632375 0.987404 BFGS: 374 05:14:46 6.566342 0.982076 BFGS: 375 05:14:47 6.500803 0.976748 BFGS: 376 05:14:47 6.435757 0.971421 BFGS: 377 05:14:48 6.371204 0.966096 BFGS: 378 05:14:48 6.307142 0.960771 BFGS: 379 05:14:48 6.243570 0.955448 BFGS: 380 05:14:49 6.180487 0.950127 BFGS: 381 05:14:49 6.117891 0.944808 BFGS: 382 05:14:49 6.055781 0.939490 BFGS: 383 05:14:49 5.994156 0.934175 BFGS: 384 05:14:50 5.933015 0.928863 BFGS: 385 05:14:50 5.872356 0.923553 BFGS: 386 05:14:50 5.812179 0.918247 BFGS: 387 05:14:51 5.752481 0.912945 BFGS: 388 05:14:51 5.693261 0.907646 BFGS: 389 05:14:51 5.634519 0.902351 BFGS: 390 05:14:51 5.576252 0.897061 BFGS: 391 05:14:52 5.518459 0.891776 BFGS: 392 05:14:52 5.461139 0.886496 BFGS: 393 05:14:52 5.404290 0.881222 BFGS: 394 05:14:53 5.347911 0.875954 BFGS: 395 05:14:53 5.292000 0.870692 BFGS: 396 05:14:54 5.236556 0.865436 BFGS: 397 05:14:54 5.181576 0.860188 BFGS: 398 05:14:54 5.127060 0.854947 BFGS: 399 05:14:54 5.073005 0.849714 BFGS: 400 05:14:55 5.019410 0.844489 BFGS: 401 05:14:55 4.966273 0.839273 BFGS: 402 05:14:55 4.913592 0.834066 BFGS: 403 05:14:56 4.861366 0.828869 BFGS: 404 05:14:56 4.809592 0.823681 BFGS: 405 05:14:56 4.758268 0.818503 BFGS: 406 05:14:57 4.707393 0.813337 BFGS: 407 05:14:57 4.656964 0.808181 BFGS: 408 05:14:57 4.606980 0.803036 BFGS: 409 05:14:58 4.557438 0.797904 BFGS: 410 05:14:58 4.508335 0.792784 BFGS: 411 05:14:58 4.459671 0.787676 BFGS: 412 05:14:58 4.411443 0.782581 BFGS: 413 05:14:59 4.363647 0.777500 BFGS: 414 05:14:59 4.316283 0.772433 BFGS: 415 05:14:59 4.269347 0.767379 BFGS: 416 05:15:00 4.222838 0.762340 BFGS: 417 05:15:00 4.176752 0.757316 BFGS: 418 05:15:00 4.131088 0.752308 BFGS: 419 05:15:01 4.085843 0.747315 BFGS: 420 05:15:01 4.041013 0.742337 BFGS: 421 05:15:01 3.996598 0.737376 BFGS: 422 05:15:02 3.952593 0.732432 BFGS: 423 05:15:02 3.908998 0.727504 BFGS: 424 05:15:02 3.865807 0.722594 BFGS: 425 05:15:03 3.823020 0.717701 BFGS: 426 05:15:03 3.780634 0.712826 BFGS: 427 05:15:04 3.738645 0.707969 BFGS: 428 05:15:04 3.697050 0.703131 BFGS: 429 05:15:04 3.655849 0.698311 BFGS: 430 05:15:05 3.615036 0.693510 BFGS: 431 05:15:05 3.574610 0.688728 BFGS: 432 05:15:06 3.534567 0.683965 BFGS: 433 05:15:06 3.494906 0.679222 BFGS: 434 05:15:06 3.455622 0.674499 BFGS: 435 05:15:07 3.416714 0.669795 BFGS: 436 05:15:07 3.378178 0.665112 BFGS: 437 05:15:07 3.340012 0.660449 BFGS: 438 05:15:08 3.302212 0.655807 BFGS: 439 05:15:08 3.264776 0.651185 BFGS: 440 05:15:09 3.227701 0.646584 BFGS: 441 05:15:09 3.190984 0.642004 BFGS: 442 05:15:09 3.154623 0.637445 BFGS: 443 05:15:10 3.118614 0.632908 BFGS: 444 05:15:10 3.082954 0.628391 BFGS: 445 05:15:11 3.047641 0.623896 BFGS: 446 05:15:11 3.012673 0.619423 BFGS: 447 05:15:11 2.978045 0.614971 BFGS: 448 05:15:11 2.943756 0.610540 BFGS: 449 05:15:12 2.909803 0.606131 BFGS: 450 05:15:12 2.876182 0.601744 BFGS: 451 05:15:12 2.842892 0.597379 BFGS: 452 05:15:13 2.809929 0.593035 BFGS: 453 05:15:13 2.777292 0.588714 BFGS: 454 05:15:13 2.744976 0.584414 BFGS: 455 05:15:14 2.712981 0.580136 BFGS: 456 05:15:14 2.681302 0.575879 BFGS: 457 05:15:15 2.649938 0.571645 BFGS: 458 05:15:15 2.618885 0.567432 BFGS: 459 05:15:15 2.588143 0.563241 BFGS: 460 05:15:16 2.557707 0.559071 BFGS: 461 05:15:16 2.527575 0.554924 BFGS: 462 05:15:16 2.497746 0.550798 BFGS: 463 05:15:17 2.468217 0.546693 BFGS: 464 05:15:17 2.438985 0.542610 BFGS: 465 05:15:17 2.410048 0.538548 BFGS: 466 05:15:18 2.381395 0.534508 BFGS: 467 05:15:18 2.352979 0.530487 BFGS: 468 05:15:18 2.324798 0.526482 BFGS: 469 05:15:19 2.296850 0.522494 BFGS: 470 05:15:19 2.269132 0.518523 BFGS: 471 05:15:19 2.241644 0.514568 BFGS: 472 05:15:20 2.214381 0.510629 BFGS: 473 05:15:20 2.187343 0.506706 BFGS: 474 05:15:20 2.160527 0.502799 BFGS: 475 05:15:21 2.133931 0.498907 BFGS: 476 05:15:21 2.107552 0.495031 BFGS: 477 05:15:21 2.081389 0.491170 BFGS: 478 05:15:21 2.055440 0.487325 BFGS: 479 05:15:22 2.029703 0.483494 BFGS: 480 05:15:22 2.004175 0.479679 BFGS: 481 05:15:22 1.978854 0.475878 BFGS: 482 05:15:22 1.953740 0.472092 BFGS: 483 05:15:22 1.928829 0.468320 BFGS: 484 05:15:23 1.904120 0.464563 BFGS: 485 05:15:23 1.879612 0.460819 BFGS: 486 05:15:23 1.855302 0.457090 BFGS: 487 05:15:24 1.831188 0.453375 BFGS: 488 05:15:24 1.807270 0.449673 BFGS: 489 05:15:24 1.783544 0.445985 BFGS: 490 05:15:24 1.760011 0.442311 BFGS: 491 05:15:25 1.736667 0.438649 BFGS: 492 05:15:25 1.713512 0.435001 BFGS: 493 05:15:25 1.690543 0.431366 BFGS: 494 05:15:26 1.667760 0.427744 BFGS: 495 05:15:26 1.645161 0.424135 BFGS: 496 05:15:26 1.622744 0.420539 BFGS: 497 05:15:27 1.600509 0.416955 BFGS: 498 05:15:27 1.578453 0.413384 BFGS: 499 05:15:27 1.556576 0.409825 BFGS: 500 05:15:27 1.534876 0.406278 BFGS: 501 05:15:28 1.513352 0.402744 BFGS: 502 05:15:28 1.492003 0.399221 BFGS: 503 05:15:28 1.470828 0.395710 BFGS: 504 05:15:28 1.449825 0.392212 BFGS: 505 05:15:29 1.428993 0.388725 BFGS: 506 05:15:29 1.408332 0.385250 BFGS: 507 05:15:29 1.387840 0.381786 BFGS: 508 05:15:29 1.367517 0.378334 BFGS: 509 05:15:29 1.347361 0.374893 BFGS: 510 05:15:30 1.327372 0.371463 BFGS: 511 05:15:30 1.307549 0.368045 BFGS: 512 05:15:30 1.287890 0.364638 BFGS: 513 05:15:30 1.268396 0.361242 BFGS: 514 05:15:31 1.249065 0.357857 BFGS: 515 05:15:31 1.229896 0.354482 BFGS: 516 05:15:31 1.210890 0.351119 BFGS: 517 05:15:32 1.192044 0.347767 BFGS: 518 05:15:32 1.173360 0.344425 BFGS: 519 05:15:32 1.154835 0.341094 BFGS: 520 05:15:33 1.136470 0.337774 BFGS: 521 05:15:33 1.118263 0.334465 BFGS: 522 05:15:33 1.100215 0.331166 BFGS: 523 05:15:34 1.082325 0.327877 BFGS: 524 05:15:34 1.064592 0.324599 BFGS: 525 05:15:34 1.047016 0.321332 BFGS: 526 05:15:35 1.029596 0.318075 BFGS: 527 05:15:35 1.012333 0.314828 BFGS: 528 05:15:35 0.995225 0.311592 BFGS: 529 05:15:35 0.978273 0.308366 BFGS: 530 05:15:36 0.961475 0.305151 BFGS: 531 05:15:36 0.944833 0.301946 BFGS: 532 05:15:36 0.928344 0.298751 BFGS: 533 05:15:36 0.912010 0.295566 BFGS: 534 05:15:36 0.895830 0.292392 BFGS: 535 05:15:37 0.879804 0.289228 BFGS: 536 05:15:37 0.863931 0.286074 BFGS: 537 05:15:37 0.848211 0.282931 BFGS: 538 05:15:37 0.832644 0.279798 BFGS: 539 05:15:38 0.817230 0.276675 BFGS: 540 05:15:38 0.801968 0.273562 BFGS: 541 05:15:38 0.786860 0.270460 BFGS: 542 05:15:38 0.771903 0.267368 BFGS: 543 05:15:39 0.757099 0.264286 BFGS: 544 05:15:39 0.742446 0.261215 BFGS: 545 05:15:39 0.727946 0.258154 BFGS: 546 05:15:39 0.713598 0.255104 BFGS: 547 05:15:40 0.699401 0.252063 BFGS: 548 05:15:40 0.685356 0.249033 BFGS: 549 05:15:40 0.671462 0.246014 BFGS: 550 05:15:41 0.657720 0.243005 BFGS: 551 05:15:42 0.644128 0.240007 BFGS: 552 05:15:42 0.630689 0.237019 BFGS: 553 05:15:42 0.617400 0.234041 BFGS: 554 05:15:42 0.604262 0.231075 BFGS: 555 05:15:43 0.591275 0.228118 BFGS: 556 05:15:43 0.578439 0.225173 BFGS: 557 05:15:44 0.565754 0.222238 BFGS: 558 05:15:44 0.553219 0.219313 BFGS: 559 05:15:45 0.540835 0.216400 BFGS: 560 05:15:45 0.528601 0.213497 BFGS: 561 05:15:46 0.516517 0.210605 BFGS: 562 05:15:46 0.504583 0.207724 BFGS: 563 05:15:46 0.492800 0.204854 BFGS: 564 05:15:46 0.481166 0.201994 BFGS: 565 05:15:47 0.469682 0.199146 BFGS: 566 05:15:47 0.458347 0.196309 BFGS: 567 05:15:47 0.447162 0.193482 BFGS: 568 05:15:47 0.436126 0.190667 BFGS: 569 05:15:48 0.425240 0.187863 BFGS: 570 05:15:48 0.414502 0.185070 BFGS: 571 05:15:48 0.403912 0.182288 BFGS: 572 05:15:48 0.393472 0.179517 BFGS: 573 05:15:49 0.383179 0.176758 BFGS: 574 05:15:49 0.373035 0.174010 BFGS: 575 05:15:49 0.363038 0.171273 BFGS: 576 05:15:50 0.353189 0.168548 BFGS: 577 05:15:50 0.343487 0.165834 BFGS: 578 05:15:50 0.333932 0.163131 BFGS: 579 05:15:50 0.324524 0.160440 BFGS: 580 05:15:50 0.315263 0.157760 BFGS: 581 05:15:51 0.306147 0.155092 BFGS: 582 05:15:51 0.297177 0.152436 BFGS: 583 05:15:51 0.288353 0.149791 BFGS: 584 05:15:51 0.279674 0.147158 BFGS: 585 05:15:51 0.271140 0.144537 BFGS: 586 05:15:52 0.262750 0.141927 BFGS: 587 05:15:52 0.254504 0.139329 BFGS: 588 05:15:52 0.246402 0.136743 BFGS: 589 05:15:53 0.238444 0.134168 BFGS: 590 05:15:53 0.230628 0.131606 BFGS: 591 05:15:53 0.222954 0.129055 BFGS: 592 05:15:54 0.215422 0.126516 BFGS: 593 05:15:54 0.208032 0.123989 BFGS: 594 05:15:54 0.200783 0.121474 BFGS: 595 05:15:55 0.193675 0.118971 BFGS: 596 05:15:55 0.186706 0.116480 BFGS: 597 05:15:55 0.179878 0.114001 BFGS: 598 05:15:55 0.173188 0.111534 BFGS: 599 05:15:56 0.166637 0.109079 BFGS: 600 05:15:56 0.160224 0.106636 BFGS: 601 05:15:57 0.153949 0.104206 BFGS: 602 05:15:57 0.147810 0.101787 BFGS: 603 05:15:57 0.141808 0.099380 BFGS: 604 05:15:57 0.135942 0.096986 BFGS: 605 05:15:58 0.130211 0.094603 BFGS: 606 05:15:58 0.124615 0.092233 BFGS: 607 05:15:59 0.119153 0.089875 BFGS: 608 05:15:59 0.113825 0.087529 BFGS: 609 05:15:59 0.108629 0.085196 BFGS: 610 05:16:00 0.103566 0.082874 BFGS: 611 05:16:00 0.098634 0.080565 BFGS: 612 05:16:00 0.093834 0.078268 BFGS: 613 05:16:00 0.089163 0.075983 BFGS: 614 05:16:00 0.084623 0.073711 BFGS: 615 05:16:01 0.080212 0.071451 BFGS: 616 05:16:01 0.075929 0.069203 BFGS: 617 05:16:01 0.071774 0.066968 BFGS: 618 05:16:02 0.067746 0.064744 BFGS: 619 05:16:02 0.063845 0.062534 BFGS: 620 05:16:02 0.060069 0.060335 BFGS: 621 05:16:02 0.056418 0.058149 BFGS: 622 05:16:03 0.052892 0.055975 BFGS: 623 05:16:03 0.049490 0.053814 BFGS: 624 05:16:03 0.046210 0.051665 BFGS: 625 05:16:03 0.043053 0.049529 BFGS: 626 05:16:03 0.040017 0.047405 BFGS: 627 05:16:04 0.037103 0.045294 BFGS: 628 05:16:04 0.034308 0.043196 BFGS: 629 05:16:04 0.031633 0.041110 BFGS: 630 05:16:05 0.029077 0.039037 BFGS: 631 05:16:05 0.026638 0.036976 BFGS: 632 05:16:05 0.024317 0.034929 BFGS: 633 05:16:05 0.022112 0.032894 BFGS: 634 05:16:05 0.020023 0.030873 BFGS: 635 05:16:06 0.018049 0.029092 BFGS: 636 05:16:06 0.016189 0.029358 BFGS: 637 05:16:06 0.014443 0.029581 BFGS: 638 05:16:07 0.012809 0.029757 BFGS: 639 05:16:07 0.011287 0.029883 BFGS: 640 05:16:07 0.009875 0.029956 BFGS: 641 05:16:08 0.008574 0.029971 BFGS: 642 05:16:08 0.007381 0.029924 BFGS: 643 05:16:09 0.006297 0.029808 BFGS: 644 05:16:09 0.005320 0.029618 BFGS: 645 05:16:09 0.004449 0.029344 BFGS: 646 05:16:10 0.003682 0.028976 BFGS: 647 05:16:10 0.003018 0.028500 BFGS: 648 05:16:11 0.002456 0.027897 BFGS: 649 05:16:11 0.001992 0.027140 BFGS: 650 05:16:11 0.001624 0.026187 BFGS: 651 05:16:11 0.001324 0.024049 BFGS: 652 05:16:12 0.001050 0.021420 BFGS: 653 05:16:12 0.000808 0.018792 BFGS: 654 05:16:12 0.000598 0.016165 BFGS: 655 05:16:13 0.000420 0.013540 BFGS: 656 05:16:13 0.000273 0.010917 BFGS: 657 05:16:13 0.000157 0.008295 BFGS: 658 05:16:13 0.000074 0.005675 BFGS: 659 05:16:14 0.000021 0.003056 BFGS: 660 05:16:14 0.000000 0.000439 BFGS: 661 05:16:14 0.000000 0.000001 BFGS: 662 05:16:15 -0.000000 0.000000 Minimization converged after 662 steps. Maximum force component: 2.953869926554775e-11 eV/Angstrom Maximum stress component: 1.1255905158837828e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.17060209e-01 7.17060209e-01 7.47670732e-32] [2.82939791e-01 2.82939791e-01 1.24611789e-32] [2.82939791e-01 7.17060209e-01 1.99378862e-32] [7.17060209e-01 2.82939791e-01 0.00000000e+00] [2.17060209e-01 2.17060209e-01 5.00000000e-01] [7.82939791e-01 7.82939791e-01 5.00000000e-01] [7.82939791e-01 2.17060209e-01 5.00000000e-01] [2.17060209e-01 7.82939791e-01 5.00000000e-01]] cellpar = Cell([[23.035083324562383, -7.021250731015096e-35, 1.1153679023599124e-30], [-8.096764360853817e-35, 23.03508332456238, 8.025772967729512e-16], [7.287855888374757e-32, 5.182595892185098e-16, 19.782962401500992]]) forces = [[ 2.95386993e-11 2.95386993e-11 1.02917316e-27] [-2.95386993e-11 -2.95386993e-11 -1.02917316e-27] [-2.95386993e-11 2.95386993e-11 1.02917316e-27] [ 2.95386993e-11 -2.95386993e-11 -1.02917316e-27] [ 2.95386993e-11 2.95386993e-11 1.02917316e-27] [-2.95386993e-11 -2.95386993e-11 -1.02917316e-27] [-2.95386993e-11 2.95386993e-11 1.02917316e-27] [ 2.95386993e-11 -2.95386993e-11 -1.02917316e-27]] stress = [-1.12559052e-13 -1.12559052e-13 -2.93491710e-45 2.22501425e-30 4.14656880e-46 -1.32167247e-61] energy per atom = -1.6653345369377348e-15 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0