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 17:20:35 605.150008 83.7695 BFGS: 1 17:20:35 592.815048 81.7756 BFGS: 2 17:20:35 580.870905 79.8406 BFGS: 3 17:20:35 569.294793 77.9661 BFGS: 4 17:20:35 558.025335 76.1598 BFGS: 5 17:20:35 547.084313 74.4290 BFGS: 6 17:20:35 536.463175 72.7491 BFGS: 7 17:20:35 526.147510 71.1242 BFGS: 8 17:20:35 516.124240 69.5436 BFGS: 9 17:20:35 506.377986 67.9944 BFGS: 10 17:20:35 496.891411 66.4749 BFGS: 11 17:20:35 487.620949 64.9805 BFGS: 12 17:20:35 478.501782 63.5045 BFGS: 13 17:20:35 469.522151 62.0458 BFGS: 14 17:20:35 460.690712 60.6049 BFGS: 15 17:20:35 452.013929 59.1821 BFGS: 16 17:20:35 443.495311 57.8222 BFGS: 17 17:20:35 435.192815 56.4953 BFGS: 18 17:20:35 427.091980 55.1913 BFGS: 19 17:20:35 419.173815 53.9084 BFGS: 20 17:20:35 411.436884 52.6461 BFGS: 21 17:20:35 403.879286 51.4041 BFGS: 22 17:20:35 396.498400 50.2119 BFGS: 23 17:20:35 389.304625 49.1416 BFGS: 24 17:20:35 382.328937 48.1051 BFGS: 25 17:20:35 375.544635 47.0886 BFGS: 26 17:20:35 368.942081 46.0913 BFGS: 27 17:20:35 362.512968 45.1123 BFGS: 28 17:20:35 356.250035 44.1509 BFGS: 29 17:20:35 350.146862 43.2064 BFGS: 30 17:20:35 344.197079 42.2972 BFGS: 31 17:20:35 338.388290 41.4170 BFGS: 32 17:20:35 332.691231 40.5468 BFGS: 33 17:20:35 327.096311 39.6873 BFGS: 34 17:20:35 321.590280 38.8368 BFGS: 35 17:20:35 316.173967 37.9953 BFGS: 36 17:20:35 310.847087 37.1873 BFGS: 37 17:20:35 305.619819 36.3957 BFGS: 38 17:20:35 300.494968 35.6308 BFGS: 39 17:20:35 295.484716 34.9171 BFGS: 40 17:20:35 290.619271 34.2357 BFGS: 41 17:20:35 285.877604 33.5768 BFGS: 42 17:20:35 281.250705 32.9307 BFGS: 43 17:20:35 276.736454 32.2969 BFGS: 44 17:20:35 272.332467 31.6749 BFGS: 45 17:20:35 268.036201 31.0643 BFGS: 46 17:20:35 263.844845 30.4647 BFGS: 47 17:20:35 259.746511 29.8746 BFGS: 48 17:20:35 255.727226 29.3139 BFGS: 49 17:20:35 251.786392 28.7676 BFGS: 50 17:20:35 247.924695 28.2275 BFGS: 51 17:20:35 244.136697 27.7180 BFGS: 52 17:20:35 240.408814 27.2135 BFGS: 53 17:20:35 236.739351 26.7138 BFGS: 54 17:20:35 233.127017 26.2188 BFGS: 55 17:20:35 229.570727 25.7284 BFGS: 56 17:20:35 226.069497 25.2529 BFGS: 57 17:20:35 222.624086 24.8311 BFGS: 58 17:20:35 219.252843 24.4152 BFGS: 59 17:20:35 215.952906 24.0053 BFGS: 60 17:20:35 212.721758 23.6011 BFGS: 61 17:20:35 209.557160 23.2026 BFGS: 62 17:20:35 206.457103 22.8097 BFGS: 63 17:20:35 203.419771 22.4222 BFGS: 64 17:20:35 200.443502 22.0400 BFGS: 65 17:20:35 197.526769 21.6630 BFGS: 66 17:20:35 194.668155 21.2911 BFGS: 67 17:20:35 191.866339 20.9243 BFGS: 68 17:20:35 189.120083 20.5624 BFGS: 69 17:20:36 186.428217 20.2052 BFGS: 70 17:20:36 183.789635 19.8528 BFGS: 71 17:20:36 181.203218 19.5060 BFGS: 72 17:20:36 178.663742 19.1686 BFGS: 73 17:20:36 176.162458 18.8344 BFGS: 74 17:20:36 173.698988 18.5033 BFGS: 75 17:20:36 171.272983 18.1754 BFGS: 76 17:20:36 168.883363 17.8546 BFGS: 77 17:20:36 166.518016 17.5392 BFGS: 78 17:20:36 164.173316 17.2273 BFGS: 79 17:20:36 161.850698 16.9187 BFGS: 80 17:20:36 159.550893 16.6438 BFGS: 81 17:20:36 157.282994 16.4018 BFGS: 82 17:20:36 155.057033 16.1635 BFGS: 83 17:20:36 152.872286 15.9289 BFGS: 84 17:20:36 150.728025 15.6977 BFGS: 85 17:20:36 148.623517 15.4700 BFGS: 86 17:20:36 146.558032 15.2457 BFGS: 87 17:20:36 144.530845 15.0246 BFGS: 88 17:20:36 142.541238 14.8066 BFGS: 89 17:20:36 140.588221 14.5917 BFGS: 90 17:20:36 138.666089 14.3795 BFGS: 91 17:20:36 136.771966 14.1698 BFGS: 92 17:20:36 134.905610 13.9625 BFGS: 93 17:20:36 133.066766 13.7574 BFGS: 94 17:20:36 131.255173 13.5547 BFGS: 95 17:20:36 129.470558 13.3542 BFGS: 96 17:20:36 127.712648 13.1560 BFGS: 97 17:20:36 125.981164 12.9599 BFGS: 98 17:20:36 124.275826 12.7659 BFGS: 99 17:20:36 122.596352 12.5740 BFGS: 100 17:20:36 120.942460 12.3841 BFGS: 101 17:20:36 119.313871 12.1963 BFGS: 102 17:20:36 117.710304 12.0104 BFGS: 103 17:20:36 116.131484 11.8265 BFGS: 104 17:20:36 114.577134 11.6445 BFGS: 105 17:20:36 113.046941 11.4674 BFGS: 106 17:20:36 111.539894 11.3016 BFGS: 107 17:20:36 110.055940 11.1372 BFGS: 108 17:20:36 108.594332 10.9767 BFGS: 109 17:20:36 107.151333 10.8189 BFGS: 110 17:20:36 105.725871 10.6630 BFGS: 111 17:20:36 104.318017 10.5089 BFGS: 112 17:20:36 102.927787 10.3608 BFGS: 113 17:20:36 101.555757 10.2252 BFGS: 114 17:20:36 100.204376 10.0911 BFGS: 115 17:20:36 98.873392 9.9587 BFGS: 116 17:20:36 97.562549 9.8278 BFGS: 117 17:20:36 96.271595 9.6985 BFGS: 118 17:20:36 95.000275 9.5707 BFGS: 119 17:20:36 93.748337 9.4444 BFGS: 120 17:20:36 92.515530 9.3194 BFGS: 121 17:20:36 91.301602 9.1960 BFGS: 122 17:20:36 90.106308 9.0739 BFGS: 123 17:20:36 88.929402 8.9531 BFGS: 124 17:20:36 87.770642 8.8337 BFGS: 125 17:20:36 86.629789 8.7156 BFGS: 126 17:20:36 85.506605 8.5989 BFGS: 127 17:20:36 84.400858 8.4833 BFGS: 128 17:20:36 83.312317 8.3691 BFGS: 129 17:20:36 82.240757 8.2560 BFGS: 130 17:20:36 81.185953 8.1441 BFGS: 131 17:20:36 80.147685 8.0335 BFGS: 132 17:20:36 79.125737 7.9240 BFGS: 133 17:20:36 78.119853 7.8174 BFGS: 134 17:20:36 77.129001 7.7215 BFGS: 135 17:20:36 76.153301 7.6262 BFGS: 136 17:20:36 75.192352 7.5314 BFGS: 137 17:20:36 74.245790 7.4372 BFGS: 138 17:20:36 73.313279 7.3437 BFGS: 139 17:20:36 72.394509 7.2507 BFGS: 140 17:20:36 71.489191 7.1584 BFGS: 141 17:20:36 70.597057 7.0666 BFGS: 142 17:20:36 69.717858 6.9756 BFGS: 143 17:20:36 68.851360 6.8851 BFGS: 144 17:20:36 67.997343 6.7954 BFGS: 145 17:20:36 67.155600 6.7062 BFGS: 146 17:20:36 66.325935 6.6177 BFGS: 147 17:20:36 65.508164 6.5299 BFGS: 148 17:20:36 64.702111 6.4427 BFGS: 149 17:20:36 63.907609 6.3562 BFGS: 150 17:20:36 63.124222 6.2767 BFGS: 151 17:20:36 62.352008 6.1982 BFGS: 152 17:20:36 61.590859 6.1204 BFGS: 153 17:20:36 60.840671 6.0435 BFGS: 154 17:20:36 60.101334 5.9674 BFGS: 155 17:20:36 59.372741 5.8921 BFGS: 156 17:20:36 58.654783 5.8176 BFGS: 157 17:20:36 57.947353 5.7439 BFGS: 158 17:20:36 57.250340 5.6709 BFGS: 159 17:20:36 56.563637 5.5986 BFGS: 160 17:20:36 55.887134 5.5270 BFGS: 161 17:20:36 55.220725 5.4562 BFGS: 162 17:20:36 54.564300 5.3860 BFGS: 163 17:20:36 53.917753 5.3166 BFGS: 164 17:20:36 53.280977 5.2478 BFGS: 165 17:20:36 52.653866 5.1797 BFGS: 166 17:20:36 52.036315 5.1122 BFGS: 167 17:20:36 51.428221 5.0454 BFGS: 168 17:20:36 50.829478 4.9792 BFGS: 169 17:20:36 50.239985 4.9136 BFGS: 170 17:20:36 49.659641 4.8486 BFGS: 171 17:20:36 49.088344 4.7842 BFGS: 172 17:20:36 48.525994 4.7204 BFGS: 173 17:20:36 47.972494 4.6572 BFGS: 174 17:20:36 47.427745 4.5946 BFGS: 175 17:20:36 46.891652 4.5325 BFGS: 176 17:20:36 46.364064 4.4726 BFGS: 177 17:20:36 45.843598 4.4173 BFGS: 178 17:20:36 45.329047 4.3624 BFGS: 179 17:20:36 44.820380 4.3079 BFGS: 180 17:20:36 44.317560 4.2538 BFGS: 181 17:20:36 43.820554 4.2002 BFGS: 182 17:20:36 43.329328 4.1469 BFGS: 183 17:20:36 42.843846 4.0941 BFGS: 184 17:20:36 42.364074 4.0416 BFGS: 185 17:20:36 41.889977 3.9895 BFGS: 186 17:20:36 41.421520 3.9378 BFGS: 187 17:20:36 40.958667 3.8865 BFGS: 188 17:20:36 40.501385 3.8355 BFGS: 189 17:20:36 40.049639 3.7849 BFGS: 190 17:20:36 39.603393 3.7347 BFGS: 191 17:20:36 39.162612 3.6848 BFGS: 192 17:20:36 38.727116 3.6429 BFGS: 193 17:20:36 38.296615 3.6073 BFGS: 194 17:20:36 37.871315 3.5722 BFGS: 195 17:20:36 37.451179 3.5376 BFGS: 196 17:20:36 37.036169 3.5036 BFGS: 197 17:20:36 36.626246 3.4700 BFGS: 198 17:20:36 36.221370 3.4369 BFGS: 199 17:20:36 35.821500 3.4042 BFGS: 200 17:20:36 35.426595 3.3719 BFGS: 201 17:20:36 35.036611 3.3401 BFGS: 202 17:20:36 34.651505 3.3086 BFGS: 203 17:20:36 34.271234 3.2776 BFGS: 204 17:20:36 33.895751 3.2469 BFGS: 205 17:20:36 33.525013 3.2166 BFGS: 206 17:20:36 33.158974 3.1866 BFGS: 207 17:20:36 32.797468 3.1570 BFGS: 208 17:20:36 32.440096 3.1276 BFGS: 209 17:20:36 32.086819 3.0985 BFGS: 210 17:20:36 31.737604 3.0696 BFGS: 211 17:20:36 31.392412 3.0410 BFGS: 212 17:20:36 31.051209 3.0127 BFGS: 213 17:20:36 30.713959 2.9845 BFGS: 214 17:20:36 30.380627 2.9567 BFGS: 215 17:20:36 30.051176 2.9290 BFGS: 216 17:20:36 29.725572 2.9016 BFGS: 217 17:20:36 29.403780 2.8743 BFGS: 218 17:20:36 29.085764 2.8473 BFGS: 219 17:20:36 28.771492 2.8205 BFGS: 220 17:20:36 28.460927 2.7940 BFGS: 221 17:20:36 28.154037 2.7676 BFGS: 222 17:20:36 27.850788 2.7414 BFGS: 223 17:20:36 27.551146 2.7154 BFGS: 224 17:20:36 27.255078 2.6896 BFGS: 225 17:20:36 26.962551 2.6640 BFGS: 226 17:20:36 26.673533 2.6386 BFGS: 227 17:20:36 26.387991 2.6134 BFGS: 228 17:20:36 26.105894 2.5884 BFGS: 229 17:20:36 25.827210 2.5635 BFGS: 230 17:20:36 25.551907 2.5388 BFGS: 231 17:20:36 25.279955 2.5143 BFGS: 232 17:20:36 25.011323 2.4900 BFGS: 233 17:20:36 24.745981 2.4658 BFGS: 234 17:20:36 24.483899 2.4418 BFGS: 235 17:20:37 24.225047 2.4179 BFGS: 236 17:20:37 23.969395 2.3943 BFGS: 237 17:20:37 23.716915 2.3707 BFGS: 238 17:20:37 23.467578 2.3474 BFGS: 239 17:20:37 23.221355 2.3242 BFGS: 240 17:20:37 22.978219 2.3011 BFGS: 241 17:20:37 22.738141 2.2782 BFGS: 242 17:20:37 22.501094 2.2554 BFGS: 243 17:20:37 22.267052 2.2328 BFGS: 244 17:20:37 22.035986 2.2103 BFGS: 245 17:20:37 21.807871 2.1880 BFGS: 246 17:20:37 21.582680 2.1658 BFGS: 247 17:20:37 21.360387 2.1438 BFGS: 248 17:20:37 21.140967 2.1219 BFGS: 249 17:20:37 20.924394 2.1001 BFGS: 250 17:20:37 20.710643 2.0784 BFGS: 251 17:20:37 20.499690 2.0569 BFGS: 252 17:20:37 20.291510 2.0355 BFGS: 253 17:20:37 20.086078 2.0142 BFGS: 254 17:20:37 19.883371 1.9931 BFGS: 255 17:20:37 19.683336 1.9750 BFGS: 256 17:20:37 19.485779 1.9609 BFGS: 257 17:20:37 19.290735 1.9469 BFGS: 258 17:20:37 19.098172 1.9330 BFGS: 259 17:20:37 18.908061 1.9191 BFGS: 260 17:20:37 18.720370 1.9054 BFGS: 261 17:20:37 18.535072 1.8917 BFGS: 262 17:20:37 18.352137 1.8781 BFGS: 263 17:20:37 18.171536 1.8645 BFGS: 264 17:20:37 17.993243 1.8510 BFGS: 265 17:20:37 17.817230 1.8376 BFGS: 266 17:20:37 17.643470 1.8243 BFGS: 267 17:20:37 17.471937 1.8110 BFGS: 268 17:20:37 17.302605 1.7978 BFGS: 269 17:20:37 17.135447 1.7847 BFGS: 270 17:20:37 16.970440 1.7716 BFGS: 271 17:20:37 16.807558 1.7587 BFGS: 272 17:20:37 16.646777 1.7457 BFGS: 273 17:20:37 16.488073 1.7329 BFGS: 274 17:20:37 16.331423 1.7201 BFGS: 275 17:20:37 16.176802 1.7073 BFGS: 276 17:20:37 16.024189 1.6947 BFGS: 277 17:20:37 15.873561 1.6821 BFGS: 278 17:20:37 15.724895 1.6695 BFGS: 279 17:20:37 15.578170 1.6570 BFGS: 280 17:20:37 15.433365 1.6446 BFGS: 281 17:20:37 15.290457 1.6322 BFGS: 282 17:20:37 15.149427 1.6199 BFGS: 283 17:20:37 15.010254 1.6077 BFGS: 284 17:20:37 14.872917 1.5955 BFGS: 285 17:20:37 14.737396 1.5833 BFGS: 286 17:20:37 14.603673 1.5712 BFGS: 287 17:20:37 14.471727 1.5592 BFGS: 288 17:20:37 14.341539 1.5472 BFGS: 289 17:20:37 14.213090 1.5353 BFGS: 290 17:20:37 14.086362 1.5234 BFGS: 291 17:20:37 13.961337 1.5116 BFGS: 292 17:20:37 13.837997 1.4998 BFGS: 293 17:20:37 13.716323 1.4881 BFGS: 294 17:20:37 13.596298 1.4764 BFGS: 295 17:20:37 13.477905 1.4648 BFGS: 296 17:20:37 13.361127 1.4532 BFGS: 297 17:20:37 13.245947 1.4416 BFGS: 298 17:20:37 13.132339 1.4302 BFGS: 299 17:20:37 13.020155 1.4187 BFGS: 300 17:20:37 12.909303 1.4074 BFGS: 301 17:20:37 12.799767 1.3963 BFGS: 302 17:20:37 12.691533 1.3852 BFGS: 303 17:20:37 12.584586 1.3742 BFGS: 304 17:20:37 12.478905 1.3642 BFGS: 305 17:20:37 12.374120 1.3582 BFGS: 306 17:20:37 12.269999 1.3523 BFGS: 307 17:20:37 12.166538 1.3464 BFGS: 308 17:20:37 12.063732 1.3406 BFGS: 309 17:20:37 11.961577 1.3347 BFGS: 310 17:20:37 11.860069 1.3289 BFGS: 311 17:20:37 11.759204 1.3232 BFGS: 312 17:20:37 11.658978 1.3174 BFGS: 313 17:20:37 11.559387 1.3117 BFGS: 314 17:20:37 11.460427 1.3060 BFGS: 315 17:20:37 11.362095 1.3003 BFGS: 316 17:20:37 11.264387 1.2947 BFGS: 317 17:20:37 11.167299 1.2890 BFGS: 318 17:20:37 11.070827 1.2834 BFGS: 319 17:20:37 10.974968 1.2778 BFGS: 320 17:20:37 10.879719 1.2723 BFGS: 321 17:20:37 10.785076 1.2667 BFGS: 322 17:20:37 10.691035 1.2612 BFGS: 323 17:20:37 10.597594 1.2556 BFGS: 324 17:20:37 10.504749 1.2501 BFGS: 325 17:20:37 10.412496 1.2446 BFGS: 326 17:20:37 10.320833 1.2391 BFGS: 327 17:20:37 10.229757 1.2337 BFGS: 328 17:20:37 10.139265 1.2282 BFGS: 329 17:20:37 10.049353 1.2228 BFGS: 330 17:20:37 9.960019 1.2173 BFGS: 331 17:20:37 9.871260 1.2119 BFGS: 332 17:20:37 9.783073 1.2065 BFGS: 333 17:20:37 9.695455 1.2011 BFGS: 334 17:20:37 9.608404 1.1957 BFGS: 335 17:20:37 9.521916 1.1903 BFGS: 336 17:20:37 9.435991 1.1849 BFGS: 337 17:20:37 9.350624 1.1795 BFGS: 338 17:20:37 9.265813 1.1741 BFGS: 339 17:20:37 9.181557 1.1688 BFGS: 340 17:20:37 9.097852 1.1634 BFGS: 341 17:20:37 9.014696 1.1580 BFGS: 342 17:20:37 8.932088 1.1527 BFGS: 343 17:20:37 8.850024 1.1473 BFGS: 344 17:20:37 8.768504 1.1420 BFGS: 345 17:20:37 8.687523 1.1366 BFGS: 346 17:20:37 8.607082 1.1313 BFGS: 347 17:20:37 8.527177 1.1260 BFGS: 348 17:20:37 8.447806 1.1206 BFGS: 349 17:20:37 8.368968 1.1153 BFGS: 350 17:20:37 8.290661 1.1100 BFGS: 351 17:20:37 8.212883 1.1046 BFGS: 352 17:20:37 8.135632 1.0993 BFGS: 353 17:20:37 8.058907 1.0940 BFGS: 354 17:20:37 7.982705 1.0886 BFGS: 355 17:20:37 7.907025 1.0833 BFGS: 356 17:20:37 7.831866 1.0780 BFGS: 357 17:20:37 7.757226 1.0727 BFGS: 358 17:20:37 7.683103 1.0673 BFGS: 359 17:20:37 7.609496 1.0620 BFGS: 360 17:20:37 7.536403 1.0567 BFGS: 361 17:20:37 7.463823 1.0513 BFGS: 362 17:20:37 7.391755 1.0460 BFGS: 363 17:20:37 7.320196 1.0407 BFGS: 364 17:20:37 7.249147 1.0354 BFGS: 365 17:20:37 7.178604 1.0300 BFGS: 366 17:20:37 7.108568 1.0247 BFGS: 367 17:20:37 7.039037 1.0194 BFGS: 368 17:20:37 6.970008 1.0140 BFGS: 369 17:20:37 6.901482 1.0087 BFGS: 370 17:20:37 6.833457 1.0034 BFGS: 371 17:20:37 6.765932 0.9981 BFGS: 372 17:20:37 6.698905 0.9927 BFGS: 373 17:20:37 6.632375 0.9874 BFGS: 374 17:20:37 6.566342 0.9821 BFGS: 375 17:20:37 6.500803 0.9767 BFGS: 376 17:20:37 6.435757 0.9714 BFGS: 377 17:20:37 6.371204 0.9661 BFGS: 378 17:20:37 6.307142 0.9608 BFGS: 379 17:20:37 6.243570 0.9554 BFGS: 380 17:20:37 6.180487 0.9501 BFGS: 381 17:20:37 6.117891 0.9448 BFGS: 382 17:20:37 6.055781 0.9395 BFGS: 383 17:20:37 5.994156 0.9342 BFGS: 384 17:20:37 5.933015 0.9289 BFGS: 385 17:20:37 5.872356 0.9236 BFGS: 386 17:20:37 5.812179 0.9182 BFGS: 387 17:20:37 5.752481 0.9129 BFGS: 388 17:20:37 5.693261 0.9076 BFGS: 389 17:20:37 5.634519 0.9024 BFGS: 390 17:20:37 5.576252 0.8971 BFGS: 391 17:20:37 5.518459 0.8918 BFGS: 392 17:20:37 5.461139 0.8865 BFGS: 393 17:20:37 5.404290 0.8812 BFGS: 394 17:20:37 5.347911 0.8760 BFGS: 395 17:20:37 5.292000 0.8707 BFGS: 396 17:20:37 5.236556 0.8654 BFGS: 397 17:20:37 5.181576 0.8602 BFGS: 398 17:20:37 5.127060 0.8549 BFGS: 399 17:20:37 5.073005 0.8497 BFGS: 400 17:20:37 5.019410 0.8445 BFGS: 401 17:20:37 4.966273 0.8393 BFGS: 402 17:20:37 4.913592 0.8341 BFGS: 403 17:20:37 4.861366 0.8289 BFGS: 404 17:20:37 4.809592 0.8237 BFGS: 405 17:20:37 4.758268 0.8185 BFGS: 406 17:20:37 4.707393 0.8133 BFGS: 407 17:20:37 4.656964 0.8082 BFGS: 408 17:20:37 4.606980 0.8030 BFGS: 409 17:20:38 4.557438 0.7979 BFGS: 410 17:20:38 4.508335 0.7928 BFGS: 411 17:20:38 4.459671 0.7877 BFGS: 412 17:20:38 4.411443 0.7826 BFGS: 413 17:20:38 4.363647 0.7775 BFGS: 414 17:20:38 4.316283 0.7724 BFGS: 415 17:20:38 4.269347 0.7674 BFGS: 416 17:20:38 4.222838 0.7623 BFGS: 417 17:20:38 4.176752 0.7573 BFGS: 418 17:20:38 4.131088 0.7523 BFGS: 419 17:20:38 4.085843 0.7473 BFGS: 420 17:20:38 4.041013 0.7423 BFGS: 421 17:20:38 3.996598 0.7374 BFGS: 422 17:20:38 3.952593 0.7324 BFGS: 423 17:20:38 3.908998 0.7275 BFGS: 424 17:20:38 3.865807 0.7226 BFGS: 425 17:20:38 3.823020 0.7177 BFGS: 426 17:20:38 3.780634 0.7128 BFGS: 427 17:20:38 3.738645 0.7080 BFGS: 428 17:20:38 3.697050 0.7031 BFGS: 429 17:20:38 3.655849 0.6983 BFGS: 430 17:20:38 3.615036 0.6935 BFGS: 431 17:20:38 3.574610 0.6887 BFGS: 432 17:20:38 3.534567 0.6840 BFGS: 433 17:20:38 3.494906 0.6792 BFGS: 434 17:20:38 3.455622 0.6745 BFGS: 435 17:20:38 3.416714 0.6698 BFGS: 436 17:20:38 3.378178 0.6651 BFGS: 437 17:20:38 3.340012 0.6604 BFGS: 438 17:20:38 3.302212 0.6558 BFGS: 439 17:20:38 3.264776 0.6512 BFGS: 440 17:20:38 3.227701 0.6466 BFGS: 441 17:20:38 3.190984 0.6420 BFGS: 442 17:20:38 3.154623 0.6374 BFGS: 443 17:20:38 3.118614 0.6329 BFGS: 444 17:20:38 3.082954 0.6284 BFGS: 445 17:20:38 3.047641 0.6239 BFGS: 446 17:20:38 3.012673 0.6194 BFGS: 447 17:20:38 2.978045 0.6150 BFGS: 448 17:20:38 2.943756 0.6105 BFGS: 449 17:20:38 2.909803 0.6061 BFGS: 450 17:20:38 2.876182 0.6017 BFGS: 451 17:20:38 2.842892 0.5974 BFGS: 452 17:20:38 2.809929 0.5930 BFGS: 453 17:20:38 2.777292 0.5887 BFGS: 454 17:20:38 2.744976 0.5844 BFGS: 455 17:20:38 2.712981 0.5801 BFGS: 456 17:20:38 2.681302 0.5759 BFGS: 457 17:20:38 2.649938 0.5716 BFGS: 458 17:20:38 2.618885 0.5674 BFGS: 459 17:20:38 2.588143 0.5632 BFGS: 460 17:20:38 2.557707 0.5591 BFGS: 461 17:20:38 2.527575 0.5549 BFGS: 462 17:20:38 2.497746 0.5508 BFGS: 463 17:20:38 2.468217 0.5467 BFGS: 464 17:20:38 2.438985 0.5426 BFGS: 465 17:20:38 2.410048 0.5385 BFGS: 466 17:20:38 2.381395 0.5345 BFGS: 467 17:20:38 2.352979 0.5305 BFGS: 468 17:20:38 2.324798 0.5265 BFGS: 469 17:20:38 2.296850 0.5225 BFGS: 470 17:20:38 2.269132 0.5185 BFGS: 471 17:20:38 2.241644 0.5146 BFGS: 472 17:20:38 2.214381 0.5106 BFGS: 473 17:20:38 2.187343 0.5067 BFGS: 474 17:20:38 2.160527 0.5028 BFGS: 475 17:20:38 2.133931 0.4989 BFGS: 476 17:20:38 2.107552 0.4950 BFGS: 477 17:20:38 2.081389 0.4912 BFGS: 478 17:20:38 2.055440 0.4873 BFGS: 479 17:20:38 2.029703 0.4835 BFGS: 480 17:20:38 2.004175 0.4797 BFGS: 481 17:20:38 1.978854 0.4759 BFGS: 482 17:20:38 1.953740 0.4721 BFGS: 483 17:20:38 1.928829 0.4683 BFGS: 484 17:20:38 1.904120 0.4646 BFGS: 485 17:20:38 1.879612 0.4608 BFGS: 486 17:20:38 1.855302 0.4571 BFGS: 487 17:20:38 1.831188 0.4534 BFGS: 488 17:20:38 1.807270 0.4497 BFGS: 489 17:20:38 1.783544 0.4460 BFGS: 490 17:20:38 1.760011 0.4423 BFGS: 491 17:20:38 1.736667 0.4386 BFGS: 492 17:20:38 1.713512 0.4350 BFGS: 493 17:20:38 1.690543 0.4314 BFGS: 494 17:20:38 1.667760 0.4277 BFGS: 495 17:20:38 1.645161 0.4241 BFGS: 496 17:20:38 1.622744 0.4205 BFGS: 497 17:20:38 1.600509 0.4170 BFGS: 498 17:20:38 1.578453 0.4134 BFGS: 499 17:20:38 1.556576 0.4098 BFGS: 500 17:20:38 1.534876 0.4063 BFGS: 501 17:20:38 1.513352 0.4027 BFGS: 502 17:20:38 1.492003 0.3992 BFGS: 503 17:20:38 1.470828 0.3957 BFGS: 504 17:20:38 1.449825 0.3922 BFGS: 505 17:20:38 1.428993 0.3887 BFGS: 506 17:20:38 1.408332 0.3852 BFGS: 507 17:20:38 1.387840 0.3818 BFGS: 508 17:20:38 1.367517 0.3783 BFGS: 509 17:20:38 1.347361 0.3749 BFGS: 510 17:20:38 1.327372 0.3715 BFGS: 511 17:20:38 1.307549 0.3680 BFGS: 512 17:20:38 1.287890 0.3646 BFGS: 513 17:20:38 1.268396 0.3612 BFGS: 514 17:20:38 1.249065 0.3579 BFGS: 515 17:20:38 1.229896 0.3545 BFGS: 516 17:20:38 1.210890 0.3511 BFGS: 517 17:20:38 1.192044 0.3478 BFGS: 518 17:20:38 1.173360 0.3444 BFGS: 519 17:20:38 1.154835 0.3411 BFGS: 520 17:20:38 1.136470 0.3378 BFGS: 521 17:20:38 1.118263 0.3345 BFGS: 522 17:20:38 1.100215 0.3312 BFGS: 523 17:20:38 1.082325 0.3279 BFGS: 524 17:20:38 1.064592 0.3246 BFGS: 525 17:20:38 1.047016 0.3213 BFGS: 526 17:20:38 1.029596 0.3181 BFGS: 527 17:20:38 1.012333 0.3148 BFGS: 528 17:20:38 0.995225 0.3116 BFGS: 529 17:20:38 0.978273 0.3084 BFGS: 530 17:20:38 0.961475 0.3052 BFGS: 531 17:20:38 0.944833 0.3019 BFGS: 532 17:20:38 0.928344 0.2988 BFGS: 533 17:20:38 0.912010 0.2956 BFGS: 534 17:20:38 0.895830 0.2924 BFGS: 535 17:20:38 0.879804 0.2892 BFGS: 536 17:20:38 0.863931 0.2861 BFGS: 537 17:20:38 0.848211 0.2829 BFGS: 538 17:20:38 0.832644 0.2798 BFGS: 539 17:20:38 0.817230 0.2767 BFGS: 540 17:20:38 0.801968 0.2736 BFGS: 541 17:20:38 0.786860 0.2705 BFGS: 542 17:20:38 0.771903 0.2674 BFGS: 543 17:20:38 0.757099 0.2643 BFGS: 544 17:20:38 0.742446 0.2612 BFGS: 545 17:20:38 0.727946 0.2582 BFGS: 546 17:20:38 0.713598 0.2551 BFGS: 547 17:20:38 0.699401 0.2521 BFGS: 548 17:20:38 0.685356 0.2490 BFGS: 549 17:20:38 0.671462 0.2460 BFGS: 550 17:20:38 0.657720 0.2430 BFGS: 551 17:20:38 0.644128 0.2400 BFGS: 552 17:20:38 0.630689 0.2370 BFGS: 553 17:20:38 0.617400 0.2340 BFGS: 554 17:20:38 0.604262 0.2311 BFGS: 555 17:20:38 0.591275 0.2281 BFGS: 556 17:20:38 0.578439 0.2252 BFGS: 557 17:20:38 0.565754 0.2222 BFGS: 558 17:20:38 0.553219 0.2193 BFGS: 559 17:20:38 0.540835 0.2164 BFGS: 560 17:20:38 0.528601 0.2135 BFGS: 561 17:20:38 0.516517 0.2106 BFGS: 562 17:20:38 0.504583 0.2077 BFGS: 563 17:20:38 0.492800 0.2049 BFGS: 564 17:20:38 0.481166 0.2020 BFGS: 565 17:20:38 0.469682 0.1991 BFGS: 566 17:20:38 0.458347 0.1963 BFGS: 567 17:20:38 0.447162 0.1935 BFGS: 568 17:20:38 0.436126 0.1907 BFGS: 569 17:20:38 0.425240 0.1879 BFGS: 570 17:20:38 0.414502 0.1851 BFGS: 571 17:20:38 0.403912 0.1823 BFGS: 572 17:20:38 0.393472 0.1795 BFGS: 573 17:20:38 0.383179 0.1768 BFGS: 574 17:20:38 0.373035 0.1740 BFGS: 575 17:20:38 0.363038 0.1713 BFGS: 576 17:20:38 0.353189 0.1685 BFGS: 577 17:20:38 0.343487 0.1658 BFGS: 578 17:20:38 0.333932 0.1631 BFGS: 579 17:20:38 0.324524 0.1604 BFGS: 580 17:20:38 0.315263 0.1578 BFGS: 581 17:20:38 0.306147 0.1551 BFGS: 582 17:20:38 0.297177 0.1524 BFGS: 583 17:20:38 0.288353 0.1498 BFGS: 584 17:20:38 0.279674 0.1472 BFGS: 585 17:20:39 0.271140 0.1445 BFGS: 586 17:20:39 0.262750 0.1419 BFGS: 587 17:20:39 0.254504 0.1393 BFGS: 588 17:20:39 0.246402 0.1367 BFGS: 589 17:20:39 0.238444 0.1342 BFGS: 590 17:20:39 0.230628 0.1316 BFGS: 591 17:20:39 0.222954 0.1291 BFGS: 592 17:20:39 0.215422 0.1265 BFGS: 593 17:20:39 0.208032 0.1240 BFGS: 594 17:20:39 0.200783 0.1215 BFGS: 595 17:20:39 0.193675 0.1190 BFGS: 596 17:20:39 0.186706 0.1165 BFGS: 597 17:20:39 0.179878 0.1140 BFGS: 598 17:20:39 0.173188 0.1115 BFGS: 599 17:20:39 0.166637 0.1091 BFGS: 600 17:20:39 0.160224 0.1066 BFGS: 601 17:20:39 0.153949 0.1042 BFGS: 602 17:20:39 0.147810 0.1018 BFGS: 603 17:20:39 0.141808 0.0994 BFGS: 604 17:20:39 0.135942 0.0970 BFGS: 605 17:20:39 0.130211 0.0946 BFGS: 606 17:20:39 0.124615 0.0922 BFGS: 607 17:20:39 0.119153 0.0899 BFGS: 608 17:20:39 0.113825 0.0875 BFGS: 609 17:20:39 0.108629 0.0852 BFGS: 610 17:20:39 0.103566 0.0829 BFGS: 611 17:20:39 0.098634 0.0806 BFGS: 612 17:20:39 0.093834 0.0783 BFGS: 613 17:20:39 0.089163 0.0760 BFGS: 614 17:20:39 0.084623 0.0737 BFGS: 615 17:20:39 0.080212 0.0715 BFGS: 616 17:20:39 0.075929 0.0692 BFGS: 617 17:20:39 0.071774 0.0670 BFGS: 618 17:20:39 0.067746 0.0647 BFGS: 619 17:20:39 0.063845 0.0625 BFGS: 620 17:20:39 0.060069 0.0603 BFGS: 621 17:20:39 0.056418 0.0581 BFGS: 622 17:20:39 0.052892 0.0560 BFGS: 623 17:20:39 0.049490 0.0538 BFGS: 624 17:20:39 0.046210 0.0517 BFGS: 625 17:20:39 0.043053 0.0495 BFGS: 626 17:20:39 0.040017 0.0474 BFGS: 627 17:20:39 0.037103 0.0453 BFGS: 628 17:20:39 0.034308 0.0432 BFGS: 629 17:20:39 0.031633 0.0411 BFGS: 630 17:20:39 0.029077 0.0390 BFGS: 631 17:20:39 0.026638 0.0370 BFGS: 632 17:20:39 0.024317 0.0349 BFGS: 633 17:20:39 0.022112 0.0329 BFGS: 634 17:20:39 0.020023 0.0309 BFGS: 635 17:20:39 0.018049 0.0291 BFGS: 636 17:20:39 0.016189 0.0294 BFGS: 637 17:20:39 0.014443 0.0296 BFGS: 638 17:20:39 0.012809 0.0298 BFGS: 639 17:20:39 0.011287 0.0299 BFGS: 640 17:20:39 0.009875 0.0300 BFGS: 641 17:20:39 0.008574 0.0300 BFGS: 642 17:20:39 0.007381 0.0299 BFGS: 643 17:20:39 0.006297 0.0298 BFGS: 644 17:20:39 0.005320 0.0296 BFGS: 645 17:20:39 0.004449 0.0293 BFGS: 646 17:20:39 0.003682 0.0290 BFGS: 647 17:20:39 0.003018 0.0285 BFGS: 648 17:20:39 0.002456 0.0279 BFGS: 649 17:20:39 0.001992 0.0271 BFGS: 650 17:20:39 0.001624 0.0262 BFGS: 651 17:20:39 0.001324 0.0240 BFGS: 652 17:20:39 0.001050 0.0214 BFGS: 653 17:20:39 0.000808 0.0188 BFGS: 654 17:20:39 0.000598 0.0162 BFGS: 655 17:20:39 0.000420 0.0135 BFGS: 656 17:20:39 0.000273 0.0109 BFGS: 657 17:20:39 0.000157 0.0083 BFGS: 658 17:20:39 0.000074 0.0057 BFGS: 659 17:20:39 0.000021 0.0031 BFGS: 660 17:20:39 0.000000 0.0004 BFGS: 661 17:20:39 0.000000 0.0000 BFGS: 662 17:20:39 -0.000000 0.0000 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