element(s): ['Si'] AFLOW prototype label: A_oF16_69_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0.27623302 0. ] [0.22815526 0. 0. ]] spacegroup = 69 cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]] ========================================= Step Time Energy fmax BFGS: 0 17:00:29 407.168083 29.886341 BFGS: 1 17:00:29 402.756520 29.496431 BFGS: 2 17:00:29 398.406515 29.111067 BFGS: 3 17:00:29 394.115133 28.731809 BFGS: 4 17:00:29 389.873933 28.379553 BFGS: 5 17:00:29 385.681935 28.045881 BFGS: 6 17:00:29 381.543135 27.715569 BFGS: 7 17:00:29 377.456860 27.388568 BFGS: 8 17:00:29 373.422452 27.064828 BFGS: 9 17:00:29 369.439270 26.744303 BFGS: 10 17:00:29 365.506407 26.426946 BFGS: 11 17:00:29 361.618295 26.112450 BFGS: 12 17:00:29 357.774166 25.801575 BFGS: 13 17:00:30 353.973571 25.495735 BFGS: 14 17:00:30 350.212646 25.192429 BFGS: 15 17:00:30 346.490460 24.891597 BFGS: 16 17:00:30 342.806884 24.593219 BFGS: 17 17:00:30 339.162487 24.297337 BFGS: 18 17:00:30 335.560412 24.004200 BFGS: 19 17:00:30 332.000308 23.713777 BFGS: 20 17:00:30 328.481819 23.426035 BFGS: 21 17:00:30 325.009453 23.152892 BFGS: 22 17:00:30 321.584314 22.884015 BFGS: 23 17:00:30 318.205697 22.618148 BFGS: 24 17:00:30 314.872863 22.355235 BFGS: 25 17:00:30 311.584943 22.095226 BFGS: 26 17:00:30 308.338384 21.837951 BFGS: 27 17:00:30 305.131650 21.583342 BFGS: 28 17:00:30 301.965510 21.331515 BFGS: 29 17:00:30 298.839228 21.087285 BFGS: 30 17:00:30 295.749159 20.846789 BFGS: 31 17:00:30 292.694162 20.609631 BFGS: 32 17:00:30 289.673904 20.379313 BFGS: 33 17:00:30 286.688059 20.151014 BFGS: 34 17:00:30 283.736303 19.924711 BFGS: 35 17:00:30 280.818317 19.700380 BFGS: 36 17:00:30 277.933784 19.478147 BFGS: 37 17:00:30 275.081838 19.265524 BFGS: 38 17:00:30 272.261931 19.054724 BFGS: 39 17:00:30 269.473719 18.845724 BFGS: 40 17:00:30 266.716866 18.638504 BFGS: 41 17:00:30 263.991042 18.433042 BFGS: 42 17:00:30 261.295925 18.229320 BFGS: 43 17:00:30 258.631200 18.027316 BFGS: 44 17:00:30 255.996558 17.827011 BFGS: 45 17:00:31 253.391698 17.628386 BFGS: 46 17:00:31 250.816313 17.431421 BFGS: 47 17:00:31 248.269556 17.236080 BFGS: 48 17:00:31 245.750058 17.042290 BFGS: 49 17:00:31 243.257588 16.850035 BFGS: 50 17:00:31 240.791918 16.659299 BFGS: 51 17:00:31 238.352828 16.470066 BFGS: 52 17:00:31 235.940098 16.282322 BFGS: 53 17:00:31 233.553512 16.096053 BFGS: 54 17:00:31 231.192861 15.911242 BFGS: 55 17:00:31 228.857938 15.730838 BFGS: 56 17:00:31 226.548538 15.552204 BFGS: 57 17:00:31 224.264449 15.375335 BFGS: 58 17:00:31 222.005010 15.200801 BFGS: 59 17:00:31 219.769423 15.027540 BFGS: 60 17:00:31 217.557554 14.855540 BFGS: 61 17:00:31 215.369268 14.684792 BFGS: 62 17:00:31 213.204432 14.515286 BFGS: 63 17:00:31 211.062918 14.347010 BFGS: 64 17:00:31 208.944910 14.179980 BFGS: 65 17:00:31 206.853210 14.014419 BFGS: 66 17:00:31 204.787477 13.850914 BFGS: 67 17:00:31 202.746600 13.688879 BFGS: 68 17:00:31 200.730225 13.528190 BFGS: 69 17:00:31 198.738126 13.368830 BFGS: 70 17:00:31 196.770078 13.210785 BFGS: 71 17:00:31 194.825863 13.054040 BFGS: 72 17:00:31 192.905263 12.898580 BFGS: 73 17:00:31 191.008067 12.744392 BFGS: 74 17:00:31 189.133863 12.592919 BFGS: 75 17:00:31 187.283454 12.445411 BFGS: 76 17:00:31 185.456610 12.302129 BFGS: 77 17:00:31 183.653064 12.160066 BFGS: 78 17:00:31 181.872516 12.019225 BFGS: 79 17:00:31 180.113754 11.879562 BFGS: 80 17:00:31 178.375633 11.740994 BFGS: 81 17:00:31 176.657975 11.603511 BFGS: 82 17:00:31 174.960606 11.467104 BFGS: 83 17:00:32 173.283353 11.331764 BFGS: 84 17:00:32 171.626047 11.197480 BFGS: 85 17:00:32 169.988521 11.064244 BFGS: 86 17:00:32 168.370598 10.933362 BFGS: 87 17:00:32 166.772111 10.807824 BFGS: 88 17:00:32 165.193708 10.683327 BFGS: 89 17:00:32 163.635185 10.559859 BFGS: 90 17:00:32 162.096345 10.437409 BFGS: 91 17:00:32 160.576988 10.315963 BFGS: 92 17:00:32 159.076872 10.195512 BFGS: 93 17:00:32 157.595243 10.076030 BFGS: 94 17:00:32 156.131749 9.957503 BFGS: 95 17:00:32 154.686232 9.842652 BFGS: 96 17:00:33 153.258477 9.729563 BFGS: 97 17:00:33 151.847779 9.617528 BFGS: 98 17:00:33 150.454245 9.506320 BFGS: 99 17:00:33 149.078862 9.396024 BFGS: 100 17:00:33 147.721074 9.287641 BFGS: 101 17:00:33 146.378318 9.181720 BFGS: 102 17:00:33 145.049996 9.076536 BFGS: 103 17:00:33 143.735877 8.973697 BFGS: 104 17:00:33 142.435389 8.871767 BFGS: 105 17:00:33 141.148423 8.770536 BFGS: 106 17:00:33 139.874908 8.669999 BFGS: 107 17:00:33 138.614773 8.570151 BFGS: 108 17:00:33 137.367738 8.471780 BFGS: 109 17:00:33 136.132120 8.374300 BFGS: 110 17:00:33 134.907500 8.277431 BFGS: 111 17:00:33 133.693831 8.183386 BFGS: 112 17:00:33 132.490858 8.109141 BFGS: 113 17:00:33 131.298444 8.035193 BFGS: 114 17:00:33 130.116560 7.961541 BFGS: 115 17:00:34 128.945178 7.888185 BFGS: 116 17:00:34 127.784269 7.815125 BFGS: 117 17:00:34 126.633806 7.742360 BFGS: 118 17:00:34 125.493745 7.669890 BFGS: 119 17:00:34 124.364241 7.597748 BFGS: 120 17:00:34 123.248510 7.526178 BFGS: 121 17:00:34 122.146125 7.455215 BFGS: 122 17:00:34 121.056638 7.384840 BFGS: 123 17:00:34 119.979904 7.315045 BFGS: 124 17:00:34 118.915778 7.245822 BFGS: 125 17:00:34 117.864119 7.177166 BFGS: 126 17:00:34 116.824786 7.109069 BFGS: 127 17:00:34 115.797641 7.041525 BFGS: 128 17:00:34 114.782538 6.975098 BFGS: 129 17:00:34 113.778706 6.913324 BFGS: 130 17:00:34 112.784565 6.854574 BFGS: 131 17:00:34 111.799027 6.798277 BFGS: 132 17:00:34 110.821559 6.742367 BFGS: 133 17:00:34 109.852107 6.686840 BFGS: 134 17:00:34 108.890619 6.631693 BFGS: 135 17:00:34 107.937043 6.576921 BFGS: 136 17:00:34 106.991327 6.522523 BFGS: 137 17:00:34 106.053420 6.468493 BFGS: 138 17:00:34 105.123270 6.414830 BFGS: 139 17:00:34 104.200828 6.361529 BFGS: 140 17:00:34 103.286041 6.308588 BFGS: 141 17:00:34 102.378862 6.256003 BFGS: 142 17:00:34 101.479240 6.203771 BFGS: 143 17:00:34 100.587125 6.151889 BFGS: 144 17:00:34 99.702470 6.100354 BFGS: 145 17:00:35 98.825225 6.049162 BFGS: 146 17:00:35 97.955343 5.998311 BFGS: 147 17:00:35 97.092776 5.947798 BFGS: 148 17:00:35 96.237476 5.897619 BFGS: 149 17:00:35 95.389397 5.847771 BFGS: 150 17:00:35 94.548491 5.798252 BFGS: 151 17:00:35 93.714714 5.749059 BFGS: 152 17:00:35 92.888018 5.700188 BFGS: 153 17:00:35 92.068358 5.651638 BFGS: 154 17:00:35 91.255690 5.603404 BFGS: 155 17:00:35 90.449968 5.555485 BFGS: 156 17:00:35 89.651147 5.507877 BFGS: 157 17:00:35 88.859184 5.460578 BFGS: 158 17:00:35 88.074034 5.413585 BFGS: 159 17:00:35 87.295655 5.366895 BFGS: 160 17:00:35 86.524003 5.320507 BFGS: 161 17:00:35 85.759036 5.274416 BFGS: 162 17:00:35 85.000706 5.228621 BFGS: 163 17:00:35 84.248912 5.183115 BFGS: 164 17:00:35 83.503515 5.141860 BFGS: 165 17:00:35 82.764787 5.103288 BFGS: 166 17:00:35 82.032978 5.064980 BFGS: 167 17:00:35 81.308025 5.026932 BFGS: 168 17:00:35 80.589864 4.989142 BFGS: 169 17:00:35 79.878432 4.951607 BFGS: 170 17:00:35 79.173668 4.914326 BFGS: 171 17:00:35 78.475510 4.877294 BFGS: 172 17:00:35 77.783898 4.840511 BFGS: 173 17:00:35 77.098773 4.803974 BFGS: 174 17:00:35 76.420076 4.767680 BFGS: 175 17:00:35 75.747749 4.731626 BFGS: 176 17:00:35 75.081734 4.695812 BFGS: 177 17:00:35 74.421894 4.660233 BFGS: 178 17:00:35 73.767799 4.624874 BFGS: 179 17:00:35 73.119375 4.589729 BFGS: 180 17:00:35 72.476568 4.554799 BFGS: 181 17:00:35 71.839330 4.520081 BFGS: 182 17:00:35 71.207611 4.485573 BFGS: 183 17:00:35 70.581361 4.451274 BFGS: 184 17:00:35 69.960532 4.417182 BFGS: 185 17:00:35 69.345075 4.383296 BFGS: 186 17:00:35 68.734943 4.349613 BFGS: 187 17:00:35 68.130089 4.316133 BFGS: 188 17:00:35 67.530467 4.282853 BFGS: 189 17:00:35 66.936029 4.249773 BFGS: 190 17:00:35 66.346728 4.216890 BFGS: 191 17:00:35 65.762392 4.184201 BFGS: 192 17:00:35 65.182832 4.151702 BFGS: 193 17:00:35 64.608007 4.119391 BFGS: 194 17:00:36 64.037878 4.087265 BFGS: 195 17:00:36 63.472408 4.055325 BFGS: 196 17:00:36 62.911559 4.023568 BFGS: 197 17:00:36 62.355293 3.991993 BFGS: 198 17:00:36 61.803573 3.960599 BFGS: 199 17:00:36 61.256316 3.929385 BFGS: 200 17:00:36 60.713137 3.898346 BFGS: 201 17:00:36 60.173885 3.867479 BFGS: 202 17:00:36 59.638538 3.836785 BFGS: 203 17:00:36 59.107076 3.806260 BFGS: 204 17:00:36 58.579479 3.775906 BFGS: 205 17:00:36 58.055725 3.745719 BFGS: 206 17:00:36 57.535796 3.715700 BFGS: 207 17:00:36 57.019671 3.685847 BFGS: 208 17:00:36 56.507331 3.656159 BFGS: 209 17:00:36 55.998756 3.626635 BFGS: 210 17:00:36 55.493928 3.597274 BFGS: 211 17:00:36 54.992826 3.568074 BFGS: 212 17:00:36 54.495412 3.539036 BFGS: 213 17:00:36 54.001577 3.510157 BFGS: 214 17:00:36 53.511291 3.481439 BFGS: 215 17:00:36 53.024537 3.452878 BFGS: 216 17:00:36 52.541298 3.424475 BFGS: 217 17:00:36 52.061560 3.396228 BFGS: 218 17:00:36 51.585305 3.368137 BFGS: 219 17:00:36 51.112517 3.340200 BFGS: 220 17:00:36 50.643182 3.312416 BFGS: 221 17:00:36 50.177282 3.284785 BFGS: 222 17:00:36 49.714803 3.257305 BFGS: 223 17:00:36 49.255728 3.229975 BFGS: 224 17:00:36 48.800042 3.202795 BFGS: 225 17:00:36 48.347730 3.175763 BFGS: 226 17:00:36 47.898776 3.148879 BFGS: 227 17:00:36 47.453164 3.122141 BFGS: 228 17:00:36 47.010880 3.095549 BFGS: 229 17:00:36 46.571908 3.069102 BFGS: 230 17:00:36 46.136233 3.042799 BFGS: 231 17:00:36 45.703841 3.016638 BFGS: 232 17:00:36 45.274715 2.990619 BFGS: 233 17:00:36 44.848842 2.964741 BFGS: 234 17:00:36 44.426206 2.939003 BFGS: 235 17:00:36 44.006793 2.913404 BFGS: 236 17:00:36 43.590589 2.887944 BFGS: 237 17:00:36 43.177578 2.862621 BFGS: 238 17:00:36 42.767745 2.837434 BFGS: 239 17:00:36 42.361078 2.812383 BFGS: 240 17:00:36 41.957561 2.787466 BFGS: 241 17:00:36 41.557180 2.762683 BFGS: 242 17:00:36 41.159922 2.738034 BFGS: 243 17:00:36 40.765771 2.713516 BFGS: 244 17:00:36 40.374714 2.689129 BFGS: 245 17:00:36 39.986737 2.664873 BFGS: 246 17:00:36 39.601827 2.640747 BFGS: 247 17:00:37 39.219969 2.616749 BFGS: 248 17:00:37 38.841149 2.592879 BFGS: 249 17:00:37 38.465355 2.569136 BFGS: 250 17:00:37 38.092572 2.545519 BFGS: 251 17:00:37 37.722788 2.522027 BFGS: 252 17:00:37 37.355988 2.498660 BFGS: 253 17:00:37 36.992160 2.475417 BFGS: 254 17:00:37 36.631290 2.452297 BFGS: 255 17:00:37 36.273366 2.429298 BFGS: 256 17:00:37 35.918373 2.406421 BFGS: 257 17:00:37 35.566300 2.383665 BFGS: 258 17:00:37 35.217133 2.361029 BFGS: 259 17:00:37 34.870860 2.338511 BFGS: 260 17:00:37 34.527467 2.316112 BFGS: 261 17:00:37 34.186942 2.293830 BFGS: 262 17:00:37 33.849273 2.271665 BFGS: 263 17:00:37 33.514447 2.249616 BFGS: 264 17:00:37 33.182451 2.227682 BFGS: 265 17:00:37 32.853273 2.206049 BFGS: 266 17:00:37 32.526901 2.187024 BFGS: 267 17:00:37 32.203323 2.168091 BFGS: 268 17:00:37 31.882526 2.149251 BFGS: 269 17:00:37 31.564499 2.130501 BFGS: 270 17:00:37 31.249229 2.111843 BFGS: 271 17:00:37 30.936705 2.093274 BFGS: 272 17:00:37 30.626914 2.074796 BFGS: 273 17:00:37 30.319845 2.056406 BFGS: 274 17:00:37 30.015487 2.038105 BFGS: 275 17:00:37 29.713827 2.019891 BFGS: 276 17:00:37 29.414854 2.001766 BFGS: 277 17:00:37 29.118556 1.983727 BFGS: 278 17:00:37 28.824923 1.965774 BFGS: 279 17:00:37 28.533942 1.947907 BFGS: 280 17:00:37 28.245603 1.930125 BFGS: 281 17:00:37 27.959894 1.912429 BFGS: 282 17:00:37 27.676804 1.894816 BFGS: 283 17:00:37 27.396384 1.877291 BFGS: 284 17:00:37 27.118780 1.859862 BFGS: 285 17:00:37 26.843974 1.842530 BFGS: 286 17:00:37 26.571949 1.825294 BFGS: 287 17:00:37 26.302690 1.808152 BFGS: 288 17:00:37 26.036180 1.791104 BFGS: 289 17:00:37 25.772401 1.774150 BFGS: 290 17:00:37 25.511339 1.757289 BFGS: 291 17:00:37 25.252977 1.740520 BFGS: 292 17:00:37 24.997298 1.723842 BFGS: 293 17:00:37 24.744287 1.707255 BFGS: 294 17:00:37 24.493929 1.690758 BFGS: 295 17:00:37 24.246207 1.674351 BFGS: 296 17:00:37 24.001106 1.658033 BFGS: 297 17:00:37 23.758611 1.641803 BFGS: 298 17:00:37 23.518705 1.625661 BFGS: 299 17:00:37 23.281375 1.609605 BFGS: 300 17:00:37 23.046605 1.593637 BFGS: 301 17:00:37 22.814379 1.577754 BFGS: 302 17:00:37 22.584683 1.561956 BFGS: 303 17:00:37 22.357503 1.546243 BFGS: 304 17:00:37 22.132823 1.530614 BFGS: 305 17:00:37 21.910628 1.515069 BFGS: 306 17:00:37 21.690905 1.499606 BFGS: 307 17:00:37 21.473640 1.484226 BFGS: 308 17:00:38 21.258816 1.468927 BFGS: 309 17:00:38 21.046421 1.453710 BFGS: 310 17:00:38 20.836441 1.438574 BFGS: 311 17:00:38 20.628860 1.423517 BFGS: 312 17:00:38 20.423667 1.408541 BFGS: 313 17:00:38 20.220845 1.393643 BFGS: 314 17:00:38 20.020383 1.378824 BFGS: 315 17:00:38 19.822265 1.364083 BFGS: 316 17:00:38 19.626479 1.349419 BFGS: 317 17:00:38 19.433011 1.334832 BFGS: 318 17:00:38 19.241848 1.320322 BFGS: 319 17:00:38 19.052976 1.305888 BFGS: 320 17:00:38 18.866383 1.291529 BFGS: 321 17:00:38 18.682054 1.277245 BFGS: 322 17:00:38 18.499977 1.263036 BFGS: 323 17:00:38 18.320139 1.248901 BFGS: 324 17:00:38 18.142527 1.234839 BFGS: 325 17:00:38 17.967128 1.220850 BFGS: 326 17:00:38 17.793930 1.206934 BFGS: 327 17:00:38 17.622919 1.193090 BFGS: 328 17:00:38 17.454083 1.179317 BFGS: 329 17:00:38 17.287410 1.165616 BFGS: 330 17:00:38 17.122887 1.151985 BFGS: 331 17:00:38 16.960502 1.138425 BFGS: 332 17:00:38 16.800157 1.126725 BFGS: 333 17:00:38 16.641390 1.115809 BFGS: 334 17:00:38 16.484030 1.105115 BFGS: 335 17:00:38 16.327846 1.097373 BFGS: 336 17:00:38 16.172674 1.089668 BFGS: 337 17:00:38 16.018510 1.082001 BFGS: 338 17:00:38 15.865349 1.074371 BFGS: 339 17:00:38 15.713185 1.066779 BFGS: 340 17:00:38 15.562016 1.059223 BFGS: 341 17:00:38 15.411836 1.051704 BFGS: 342 17:00:38 15.262640 1.044221 BFGS: 343 17:00:38 15.114425 1.036774 BFGS: 344 17:00:38 14.967185 1.029364 BFGS: 345 17:00:38 14.820917 1.021989 BFGS: 346 17:00:38 14.675616 1.014649 BFGS: 347 17:00:38 14.531278 1.007345 BFGS: 348 17:00:38 14.387899 1.000076 BFGS: 349 17:00:38 14.245473 0.992842 BFGS: 350 17:00:38 14.103998 0.985642 BFGS: 351 17:00:38 13.963468 0.978477 BFGS: 352 17:00:38 13.823879 0.971346 BFGS: 353 17:00:38 13.685228 0.964249 BFGS: 354 17:00:38 13.547510 0.957186 BFGS: 355 17:00:38 13.410721 0.950156 BFGS: 356 17:00:38 13.274858 0.943160 BFGS: 357 17:00:38 13.139915 0.936197 BFGS: 358 17:00:38 13.005888 0.929267 BFGS: 359 17:00:38 12.872775 0.922370 BFGS: 360 17:00:39 12.740570 0.915505 BFGS: 361 17:00:39 12.609271 0.908673 BFGS: 362 17:00:39 12.478872 0.901872 BFGS: 363 17:00:39 12.349371 0.895104 BFGS: 364 17:00:39 12.220762 0.888368 BFGS: 365 17:00:39 12.093043 0.881663 BFGS: 366 17:00:39 11.966209 0.874990 BFGS: 367 17:00:39 11.840257 0.868348 BFGS: 368 17:00:39 11.715183 0.861737 BFGS: 369 17:00:39 11.590982 0.855157 BFGS: 370 17:00:39 11.467653 0.848607 BFGS: 371 17:00:39 11.345189 0.842088 BFGS: 372 17:00:39 11.223589 0.835599 BFGS: 373 17:00:39 11.102848 0.829141 BFGS: 374 17:00:39 10.982962 0.822712 BFGS: 375 17:00:39 10.863929 0.816313 BFGS: 376 17:00:39 10.745743 0.809944 BFGS: 377 17:00:39 10.628403 0.803604 BFGS: 378 17:00:39 10.511904 0.797293 BFGS: 379 17:00:39 10.396242 0.791011 BFGS: 380 17:00:39 10.281415 0.784758 BFGS: 381 17:00:39 10.167418 0.778534 BFGS: 382 17:00:39 10.054248 0.772339 BFGS: 383 17:00:39 9.941902 0.766172 BFGS: 384 17:00:39 9.830377 0.760033 BFGS: 385 17:00:39 9.719668 0.753922 BFGS: 386 17:00:39 9.609772 0.747839 BFGS: 387 17:00:39 9.500687 0.741784 BFGS: 388 17:00:39 9.392408 0.735757 BFGS: 389 17:00:39 9.284933 0.729757 BFGS: 390 17:00:39 9.178257 0.723784 BFGS: 391 17:00:39 9.072378 0.717838 BFGS: 392 17:00:39 8.967293 0.711919 BFGS: 393 17:00:39 8.862998 0.706027 BFGS: 394 17:00:39 8.759489 0.700162 BFGS: 395 17:00:39 8.656764 0.694323 BFGS: 396 17:00:39 8.554820 0.688511 BFGS: 397 17:00:39 8.453652 0.682724 BFGS: 398 17:00:39 8.353259 0.676964 BFGS: 399 17:00:39 8.253636 0.671230 BFGS: 400 17:00:39 8.154781 0.665521 BFGS: 401 17:00:39 8.056690 0.659838 BFGS: 402 17:00:39 7.959360 0.654181 BFGS: 403 17:00:39 7.862789 0.648549 BFGS: 404 17:00:39 7.766973 0.642942 BFGS: 405 17:00:39 7.671908 0.637360 BFGS: 406 17:00:39 7.577592 0.631803 BFGS: 407 17:00:39 7.484022 0.626271 BFGS: 408 17:00:39 7.391195 0.620764 BFGS: 409 17:00:39 7.299107 0.616336 BFGS: 410 17:00:39 7.207756 0.612265 BFGS: 411 17:00:39 7.117138 0.608209 BFGS: 412 17:00:39 7.027251 0.604170 BFGS: 413 17:00:40 6.938091 0.600146 BFGS: 414 17:00:40 6.849656 0.596138 BFGS: 415 17:00:40 6.761942 0.592145 BFGS: 416 17:00:40 6.674946 0.588168 BFGS: 417 17:00:40 6.588666 0.584206 BFGS: 418 17:00:40 6.503099 0.580260 BFGS: 419 17:00:40 6.418241 0.576330 BFGS: 420 17:00:40 6.334090 0.572415 BFGS: 421 17:00:40 6.250642 0.568515 BFGS: 422 17:00:40 6.167896 0.564630 BFGS: 423 17:00:40 6.085847 0.560761 BFGS: 424 17:00:40 6.004493 0.556907 BFGS: 425 17:00:40 5.923831 0.553069 BFGS: 426 17:00:40 5.843858 0.549245 BFGS: 427 17:00:40 5.764571 0.545436 BFGS: 428 17:00:40 5.685968 0.541643 BFGS: 429 17:00:40 5.608045 0.537865 BFGS: 430 17:00:40 5.530800 0.534101 BFGS: 431 17:00:40 5.454229 0.530353 BFGS: 432 17:00:40 5.378330 0.526619 BFGS: 433 17:00:40 5.303101 0.522900 BFGS: 434 17:00:40 5.228537 0.519197 BFGS: 435 17:00:40 5.154637 0.515508 BFGS: 436 17:00:40 5.081397 0.511833 BFGS: 437 17:00:40 5.008815 0.508174 BFGS: 438 17:00:40 4.936888 0.504529 BFGS: 439 17:00:40 4.865613 0.500898 BFGS: 440 17:00:40 4.794988 0.497282 BFGS: 441 17:00:40 4.725018 0.493682 BFGS: 442 17:00:40 4.655722 0.490097 BFGS: 443 17:00:40 4.587096 0.486528 BFGS: 444 17:00:40 4.519137 0.482975 BFGS: 445 17:00:40 4.451841 0.479438 BFGS: 446 17:00:40 4.385206 0.475917 BFGS: 447 17:00:40 4.319226 0.472412 BFGS: 448 17:00:40 4.253900 0.468922 BFGS: 449 17:00:40 4.189223 0.465448 BFGS: 450 17:00:40 4.125192 0.461990 BFGS: 451 17:00:40 4.061804 0.458547 BFGS: 452 17:00:40 3.999054 0.455119 BFGS: 453 17:00:40 3.936941 0.451707 BFGS: 454 17:00:40 3.875461 0.448311 BFGS: 455 17:00:40 3.814609 0.444930 BFGS: 456 17:00:40 3.754383 0.441563 BFGS: 457 17:00:40 3.694780 0.438213 BFGS: 458 17:00:40 3.635795 0.434877 BFGS: 459 17:00:40 3.577427 0.431556 BFGS: 460 17:00:40 3.519671 0.428250 BFGS: 461 17:00:40 3.462524 0.424959 BFGS: 462 17:00:40 3.405983 0.421683 BFGS: 463 17:00:40 3.350045 0.418422 BFGS: 464 17:00:40 3.294707 0.415176 BFGS: 465 17:00:40 3.239965 0.411944 BFGS: 466 17:00:41 3.185815 0.408727 BFGS: 467 17:00:41 3.132256 0.405524 BFGS: 468 17:00:41 3.079283 0.402336 BFGS: 469 17:00:41 3.026894 0.399162 BFGS: 470 17:00:41 2.975085 0.396003 BFGS: 471 17:00:41 2.923854 0.392858 BFGS: 472 17:00:41 2.873197 0.389727 BFGS: 473 17:00:41 2.823110 0.386610 BFGS: 474 17:00:41 2.773592 0.383507 BFGS: 475 17:00:41 2.724638 0.380419 BFGS: 476 17:00:41 2.676247 0.377344 BFGS: 477 17:00:41 2.628414 0.374283 BFGS: 478 17:00:41 2.581137 0.371236 BFGS: 479 17:00:41 2.534412 0.368202 BFGS: 480 17:00:41 2.488238 0.365182 BFGS: 481 17:00:41 2.442610 0.362176 BFGS: 482 17:00:41 2.397526 0.359183 BFGS: 483 17:00:41 2.352984 0.356204 BFGS: 484 17:00:41 2.308979 0.353238 BFGS: 485 17:00:41 2.265509 0.350285 BFGS: 486 17:00:41 2.222571 0.347346 BFGS: 487 17:00:41 2.180163 0.344420 BFGS: 488 17:00:41 2.138282 0.341506 BFGS: 489 17:00:41 2.096924 0.338606 BFGS: 490 17:00:41 2.056087 0.335719 BFGS: 491 17:00:41 2.015768 0.332844 BFGS: 492 17:00:41 1.975964 0.329982 BFGS: 493 17:00:41 1.936673 0.327133 BFGS: 494 17:00:41 1.897892 0.324296 BFGS: 495 17:00:41 1.859617 0.321472 BFGS: 496 17:00:41 1.821848 0.318661 BFGS: 497 17:00:41 1.784580 0.315861 BFGS: 498 17:00:41 1.747810 0.313074 BFGS: 499 17:00:41 1.711538 0.310300 BFGS: 500 17:00:41 1.675759 0.307537 BFGS: 501 17:00:41 1.640471 0.304787 BFGS: 502 17:00:41 1.605672 0.302048 BFGS: 503 17:00:41 1.571358 0.299321 BFGS: 504 17:00:41 1.537529 0.296606 BFGS: 505 17:00:41 1.504180 0.293903 BFGS: 506 17:00:41 1.471309 0.291212 BFGS: 507 17:00:41 1.438914 0.288532 BFGS: 508 17:00:41 1.406993 0.285864 BFGS: 509 17:00:41 1.375542 0.283207 BFGS: 510 17:00:41 1.344560 0.280561 BFGS: 511 17:00:41 1.314044 0.277927 BFGS: 512 17:00:41 1.283991 0.275304 BFGS: 513 17:00:41 1.254400 0.272692 BFGS: 514 17:00:41 1.225268 0.270091 BFGS: 515 17:00:41 1.196592 0.267501 BFGS: 516 17:00:41 1.168370 0.264921 BFGS: 517 17:00:41 1.140600 0.262353 BFGS: 518 17:00:41 1.113279 0.259796 BFGS: 519 17:00:42 1.086405 0.257249 BFGS: 520 17:00:42 1.059977 0.254712 BFGS: 521 17:00:42 1.033991 0.252186 BFGS: 522 17:00:42 1.008445 0.249671 BFGS: 523 17:00:42 0.983338 0.247166 BFGS: 524 17:00:42 0.958666 0.244671 BFGS: 525 17:00:42 0.934429 0.242186 BFGS: 526 17:00:42 0.910622 0.239712 BFGS: 527 17:00:42 0.887245 0.237247 BFGS: 528 17:00:42 0.864296 0.234793 BFGS: 529 17:00:42 0.841771 0.232348 BFGS: 530 17:00:42 0.819669 0.229913 BFGS: 531 17:00:42 0.797988 0.227488 BFGS: 532 17:00:42 0.776726 0.225073 BFGS: 533 17:00:42 0.755880 0.222667 BFGS: 534 17:00:42 0.735449 0.220270 BFGS: 535 17:00:42 0.715430 0.217884 BFGS: 536 17:00:42 0.695821 0.215506 BFGS: 537 17:00:42 0.676621 0.213138 BFGS: 538 17:00:42 0.657827 0.210779 BFGS: 539 17:00:42 0.639437 0.208430 BFGS: 540 17:00:42 0.621450 0.206089 BFGS: 541 17:00:42 0.603862 0.203757 BFGS: 542 17:00:42 0.586673 0.201435 BFGS: 543 17:00:42 0.569880 0.199121 BFGS: 544 17:00:42 0.553481 0.196816 BFGS: 545 17:00:42 0.537474 0.194520 BFGS: 546 17:00:42 0.521857 0.192233 BFGS: 547 17:00:42 0.506628 0.189954 BFGS: 548 17:00:42 0.491777 0.187684 BFGS: 549 17:00:42 0.477303 0.185422 BFGS: 550 17:00:42 0.463204 0.183168 BFGS: 551 17:00:42 0.449477 0.180922 BFGS: 552 17:00:42 0.436119 0.178684 BFGS: 553 17:00:42 0.423129 0.176454 BFGS: 554 17:00:42 0.410505 0.174232 BFGS: 555 17:00:42 0.398244 0.172018 BFGS: 556 17:00:42 0.386344 0.169812 BFGS: 557 17:00:42 0.374803 0.167613 BFGS: 558 17:00:42 0.363618 0.165422 BFGS: 559 17:00:42 0.352788 0.163239 BFGS: 560 17:00:42 0.342310 0.161063 BFGS: 561 17:00:42 0.332182 0.158895 BFGS: 562 17:00:42 0.322379 0.156735 BFGS: 563 17:00:42 0.312879 0.154581 BFGS: 564 17:00:42 0.303678 0.152435 BFGS: 565 17:00:42 0.294772 0.150295 BFGS: 566 17:00:42 0.286154 0.148163 BFGS: 567 17:00:42 0.277793 0.146037 BFGS: 568 17:00:42 0.269676 0.143918 BFGS: 569 17:00:42 0.261799 0.141807 BFGS: 570 17:00:42 0.254157 0.139702 BFGS: 571 17:00:42 0.246746 0.137604 BFGS: 572 17:00:42 0.239562 0.135513 BFGS: 573 17:00:42 0.232601 0.133428 BFGS: 574 17:00:42 0.225847 0.131351 BFGS: 575 17:00:42 0.219235 0.129281 BFGS: 576 17:00:42 0.212754 0.127218 BFGS: 577 17:00:42 0.206403 0.125163 BFGS: 578 17:00:42 0.200180 0.123114 BFGS: 579 17:00:42 0.194083 0.121074 BFGS: 580 17:00:42 0.188099 0.119040 BFGS: 581 17:00:42 0.182217 0.117014 BFGS: 582 17:00:42 0.176435 0.114995 BFGS: 583 17:00:42 0.170754 0.112984 BFGS: 584 17:00:42 0.165172 0.110980 BFGS: 585 17:00:42 0.159690 0.108984 BFGS: 586 17:00:42 0.154307 0.106995 BFGS: 587 17:00:42 0.149023 0.105014 BFGS: 588 17:00:42 0.143838 0.103039 BFGS: 589 17:00:42 0.138750 0.101072 BFGS: 590 17:00:42 0.133761 0.099113 BFGS: 591 17:00:42 0.128868 0.097160 BFGS: 592 17:00:43 0.124073 0.095215 BFGS: 593 17:00:43 0.119374 0.093276 BFGS: 594 17:00:43 0.114772 0.091345 BFGS: 595 17:00:43 0.110265 0.089421 BFGS: 596 17:00:43 0.105854 0.087504 BFGS: 597 17:00:43 0.101539 0.085594 BFGS: 598 17:00:43 0.097318 0.083691 BFGS: 599 17:00:43 0.093192 0.081795 BFGS: 600 17:00:43 0.089160 0.079906 BFGS: 601 17:00:43 0.085222 0.078024 BFGS: 602 17:00:43 0.081378 0.076148 BFGS: 603 17:00:43 0.077626 0.074280 BFGS: 604 17:00:43 0.073968 0.072418 BFGS: 605 17:00:43 0.070402 0.070563 BFGS: 606 17:00:43 0.066929 0.068714 BFGS: 607 17:00:43 0.063547 0.066873 BFGS: 608 17:00:43 0.060257 0.065038 BFGS: 609 17:00:43 0.057058 0.063209 BFGS: 610 17:00:43 0.053950 0.061388 BFGS: 611 17:00:43 0.050933 0.059573 BFGS: 612 17:00:43 0.048006 0.057764 BFGS: 613 17:00:43 0.045169 0.055962 BFGS: 614 17:00:43 0.042421 0.054166 BFGS: 615 17:00:43 0.039763 0.052377 BFGS: 616 17:00:43 0.037194 0.050595 BFGS: 617 17:00:43 0.034714 0.048818 BFGS: 618 17:00:43 0.032321 0.047048 BFGS: 619 17:00:43 0.030017 0.045285 BFGS: 620 17:00:43 0.027801 0.043528 BFGS: 621 17:00:43 0.025672 0.041777 BFGS: 622 17:00:43 0.023631 0.040032 BFGS: 623 17:00:43 0.021676 0.038294 BFGS: 624 17:00:43 0.019807 0.036561 BFGS: 625 17:00:43 0.018025 0.034835 BFGS: 626 17:00:43 0.016329 0.033116 BFGS: 627 17:00:43 0.014719 0.031402 BFGS: 628 17:00:43 0.013193 0.029694 BFGS: 629 17:00:43 0.011753 0.027993 BFGS: 630 17:00:43 0.010398 0.026297 BFGS: 631 17:00:43 0.009127 0.024608 BFGS: 632 17:00:43 0.007940 0.022924 BFGS: 633 17:00:43 0.006837 0.021247 BFGS: 634 17:00:43 0.005817 0.019575 BFGS: 635 17:00:43 0.004881 0.017910 BFGS: 636 17:00:43 0.004028 0.016250 BFGS: 637 17:00:43 0.003258 0.014596 BFGS: 638 17:00:43 0.002570 0.012948 BFGS: 639 17:00:43 0.001964 0.011306 BFGS: 640 17:00:43 0.001440 0.009670 BFGS: 641 17:00:43 0.000998 0.008039 BFGS: 642 17:00:43 0.000637 0.006414 BFGS: 643 17:00:43 0.000357 0.004795 BFGS: 644 17:00:43 0.000157 0.003182 BFGS: 645 17:00:43 0.000039 0.001574 BFGS: 646 17:00:43 0.000000 0.000009 BFGS: 647 17:00:43 0.000000 0.000004 BFGS: 648 17:00:43 0.000000 0.000000 Minimization converged after 648 steps. Maximum force component: 6.663455463424596e-14 eV/Angstrom Maximum stress component: 5.58856968889335e-13 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 = [[0.00000000e+00 2.49927044e-01 0.00000000e+00] [5.81280809e-36 7.50072956e-01 0.00000000e+00] [0.00000000e+00 7.49927044e-01 5.00000000e-01] [5.94671572e-36 2.50072956e-01 5.00000000e-01] [5.00000000e-01 2.49927044e-01 5.00000000e-01] [5.00000000e-01 7.50072956e-01 5.00000000e-01] [5.00000000e-01 7.49927044e-01 0.00000000e+00] [5.00000000e-01 2.50072956e-01 0.00000000e+00] [2.51286645e-01 1.00000000e+00 0.00000000e+00] [7.48713355e-01 1.00000000e+00 6.56458494e-36] [2.51286645e-01 5.00000000e-01 5.00000000e-01] [7.48713355e-01 5.00000000e-01 5.00000000e-01] [7.51286645e-01 1.00000000e+00 5.00000000e-01] [2.48713355e-01 1.00000000e+00 5.00000000e-01] [7.51286645e-01 5.00000000e-01 0.00000000e+00] [2.48713355e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[15.909781290437783, -5.18725993256482e-52, -2.1326283163513415e-37], [-8.394096017856881e-52, 27.477706500373248, -1.56293562034458e-14], [2.4499799919438627e-36, -8.110820982612919e-15, 14.699997811529927]]) forces = [[ 2.03560239e-66 -6.66345546e-14 3.79018238e-29] [-2.03560239e-66 6.66345546e-14 -3.79018238e-29] [ 2.03560239e-66 -6.66345546e-14 3.79018238e-29] [-2.03560239e-66 6.66345546e-14 -3.79018238e-29] [ 2.03560239e-66 -6.66345546e-14 3.79018238e-29] [-2.03560239e-66 6.66345546e-14 -3.79018238e-29] [ 2.03560239e-66 -6.66345546e-14 3.79018238e-29] [-2.03560239e-66 6.66345546e-14 -3.79018238e-29] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-4.31349526e-67 -1.66291049e-19 -5.58856969e-13 -3.92698301e-28 -7.95155486e-50 -5.58741984e-65] energy per atom = 0.0 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oF16_69_gh, while relaxed is A_oC2_65_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.