element(s): ['Si'] AFLOW prototype label: A_cI16_206_c Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.657', '0.10135586'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.10135586 0.10135586 0.10135586]] spacegroup = 206 cell = [[6.657, 0, 0], [0, 6.657, 0], [0, 0, 6.657]] ========================================= Step Time Energy fmax BFGS: 0 15:53:12 330.493706 24.809373 BFGS: 1 15:53:12 326.774198 24.493356 BFGS: 2 15:53:12 323.101388 24.180403 BFGS: 3 15:53:12 319.474885 23.870477 BFGS: 4 15:53:12 315.894299 23.563539 BFGS: 5 15:53:12 312.359239 23.259551 BFGS: 6 15:53:12 308.869321 22.958478 BFGS: 7 15:53:12 305.424160 22.660284 BFGS: 8 15:53:12 302.023373 22.364932 BFGS: 9 15:53:12 298.666580 22.072389 BFGS: 10 15:53:12 295.353405 21.782619 BFGS: 11 15:53:12 292.083471 21.495588 BFGS: 12 15:53:12 288.856407 21.211264 BFGS: 13 15:53:12 285.671551 20.938376 BFGS: 14 15:53:12 282.526468 20.678933 BFGS: 15 15:53:13 279.420492 20.421902 BFGS: 16 15:53:13 276.353265 20.167255 BFGS: 17 15:53:13 273.324436 19.914962 BFGS: 18 15:53:13 270.333654 19.664996 BFGS: 19 15:53:13 267.380379 19.421428 BFGS: 20 15:53:13 264.463031 19.183179 BFGS: 21 15:53:13 261.580944 18.947118 BFGS: 22 15:53:13 258.733836 18.713219 BFGS: 23 15:53:13 255.921427 18.481456 BFGS: 24 15:53:13 253.143436 18.251804 BFGS: 25 15:53:13 250.399587 18.024237 BFGS: 26 15:53:13 247.689604 17.798730 BFGS: 27 15:53:13 245.013213 17.575259 BFGS: 28 15:53:13 242.370142 17.353800 BFGS: 29 15:53:13 239.760120 17.134330 BFGS: 30 15:53:13 237.182878 16.916825 BFGS: 31 15:53:13 234.638149 16.701262 BFGS: 32 15:53:13 232.125668 16.487619 BFGS: 33 15:53:13 229.645172 16.275875 BFGS: 34 15:53:13 227.195981 16.074077 BFGS: 35 15:53:13 224.776625 15.877704 BFGS: 36 15:53:13 222.386789 15.683050 BFGS: 37 15:53:13 220.026230 15.490098 BFGS: 38 15:53:13 217.694707 15.298827 BFGS: 39 15:53:13 215.391980 15.109219 BFGS: 40 15:53:13 213.117812 14.921256 BFGS: 41 15:53:13 210.871967 14.734919 BFGS: 42 15:53:13 208.654211 14.550190 BFGS: 43 15:53:13 206.464312 14.367053 BFGS: 44 15:53:13 204.302041 14.185489 BFGS: 45 15:53:13 202.167171 14.005481 BFGS: 46 15:53:13 200.058927 13.835962 BFGS: 47 15:53:13 197.977241 13.667986 BFGS: 48 15:53:13 195.921829 13.501486 BFGS: 49 15:53:13 193.892407 13.336446 BFGS: 50 15:53:13 191.888698 13.172849 BFGS: 51 15:53:13 189.910430 13.010679 BFGS: 52 15:53:13 187.957337 12.849921 BFGS: 53 15:53:13 186.029158 12.690560 BFGS: 54 15:53:13 184.125636 12.532580 BFGS: 55 15:53:13 182.246520 12.375967 BFGS: 56 15:53:13 180.391562 12.220704 BFGS: 57 15:53:13 178.560520 12.066779 BFGS: 58 15:53:13 176.753154 11.914176 BFGS: 59 15:53:13 174.969231 11.762882 BFGS: 60 15:53:13 173.208519 11.612881 BFGS: 61 15:53:13 171.470791 11.464161 BFGS: 62 15:53:13 169.755824 11.316707 BFGS: 63 15:53:13 168.063398 11.170506 BFGS: 64 15:53:13 166.392961 11.032229 BFGS: 65 15:53:13 164.743643 10.897846 BFGS: 66 15:53:13 163.115235 10.764724 BFGS: 67 15:53:13 161.507469 10.632845 BFGS: 68 15:53:13 159.920086 10.502193 BFGS: 69 15:53:13 158.352248 10.381461 BFGS: 70 15:53:13 156.802451 10.263037 BFGS: 71 15:53:13 155.270478 10.145573 BFGS: 72 15:53:13 153.756179 10.029058 BFGS: 73 15:53:13 152.259409 9.913483 BFGS: 74 15:53:13 150.780021 9.798839 BFGS: 75 15:53:13 149.317872 9.685116 BFGS: 76 15:53:13 147.872820 9.572306 BFGS: 77 15:53:13 146.444724 9.460399 BFGS: 78 15:53:13 145.033445 9.349386 BFGS: 79 15:53:13 143.638843 9.239258 BFGS: 80 15:53:13 142.260784 9.130007 BFGS: 81 15:53:13 140.898960 9.026185 BFGS: 82 15:53:13 139.552084 8.927796 BFGS: 83 15:53:13 138.219740 8.830179 BFGS: 84 15:53:13 136.901814 8.733328 BFGS: 85 15:53:13 135.598193 8.637234 BFGS: 86 15:53:13 134.308768 8.541890 BFGS: 87 15:53:13 133.033428 8.447289 BFGS: 88 15:53:13 131.772064 8.353777 BFGS: 89 15:53:13 130.523638 8.272363 BFGS: 90 15:53:13 129.287240 8.191571 BFGS: 91 15:53:13 128.062780 8.111394 BFGS: 92 15:53:13 126.850170 8.031827 BFGS: 93 15:53:13 125.649322 7.952864 BFGS: 94 15:53:13 124.460150 7.874498 BFGS: 95 15:53:13 123.282570 7.796725 BFGS: 96 15:53:13 122.116496 7.719537 BFGS: 97 15:53:13 120.961846 7.642930 BFGS: 98 15:53:13 119.818537 7.566897 BFGS: 99 15:53:13 118.686489 7.491434 BFGS: 100 15:53:13 117.565619 7.416534 BFGS: 101 15:53:13 116.455849 7.342192 BFGS: 102 15:53:13 115.357101 7.268403 BFGS: 103 15:53:13 114.269212 7.197303 BFGS: 104 15:53:13 113.191707 7.128561 BFGS: 105 15:53:13 112.124480 7.060321 BFGS: 106 15:53:13 111.067461 6.992577 BFGS: 107 15:53:13 110.020575 6.925326 BFGS: 108 15:53:14 108.983753 6.858563 BFGS: 109 15:53:14 107.956918 6.792779 BFGS: 110 15:53:14 106.939619 6.731034 BFGS: 111 15:53:14 105.931525 6.669732 BFGS: 112 15:53:14 104.932571 6.608871 BFGS: 113 15:53:14 103.942696 6.548445 BFGS: 114 15:53:14 102.961765 6.490369 BFGS: 115 15:53:14 101.989470 6.434232 BFGS: 116 15:53:14 101.025773 6.378507 BFGS: 117 15:53:14 100.070605 6.323192 BFGS: 118 15:53:14 99.123894 6.268281 BFGS: 119 15:53:14 98.185572 6.213772 BFGS: 120 15:53:14 97.255570 6.159660 BFGS: 121 15:53:14 96.333822 6.105943 BFGS: 122 15:53:14 95.420261 6.052617 BFGS: 123 15:53:14 94.514820 5.999678 BFGS: 124 15:53:14 93.617434 5.947123 BFGS: 125 15:53:14 92.728038 5.894949 BFGS: 126 15:53:14 91.846569 5.843152 BFGS: 127 15:53:14 90.972963 5.791728 BFGS: 128 15:53:14 90.107158 5.740675 BFGS: 129 15:53:14 89.249091 5.689989 BFGS: 130 15:53:14 88.398702 5.639667 BFGS: 131 15:53:14 87.555931 5.589706 BFGS: 132 15:53:14 86.720716 5.540102 BFGS: 133 15:53:14 85.893000 5.490851 BFGS: 134 15:53:14 85.072724 5.441952 BFGS: 135 15:53:14 84.259829 5.393401 BFGS: 136 15:53:14 83.454260 5.345194 BFGS: 137 15:53:14 82.655958 5.297329 BFGS: 138 15:53:14 81.864869 5.249802 BFGS: 139 15:53:14 81.080937 5.202611 BFGS: 140 15:53:14 80.304045 5.157448 BFGS: 141 15:53:14 79.533717 5.114347 BFGS: 142 15:53:14 78.769798 5.071538 BFGS: 143 15:53:14 78.012244 5.029018 BFGS: 144 15:53:14 77.261013 4.986784 BFGS: 145 15:53:14 76.516060 4.944835 BFGS: 146 15:53:14 75.777344 4.903167 BFGS: 147 15:53:14 75.044821 4.861780 BFGS: 148 15:53:14 74.318451 4.820669 BFGS: 149 15:53:14 73.598192 4.779833 BFGS: 150 15:53:14 72.884002 4.739269 BFGS: 151 15:53:14 72.175841 4.698976 BFGS: 152 15:53:14 71.473669 4.658950 BFGS: 153 15:53:14 70.777446 4.619190 BFGS: 154 15:53:14 70.087133 4.579694 BFGS: 155 15:53:14 69.402689 4.540459 BFGS: 156 15:53:14 68.724078 4.501483 BFGS: 157 15:53:14 68.051259 4.462764 BFGS: 158 15:53:14 67.384196 4.424299 BFGS: 159 15:53:14 66.722850 4.386087 BFGS: 160 15:53:14 66.067185 4.348126 BFGS: 161 15:53:14 65.417163 4.310413 BFGS: 162 15:53:14 64.772748 4.272947 BFGS: 163 15:53:14 64.133903 4.235725 BFGS: 164 15:53:14 63.500593 4.198745 BFGS: 165 15:53:14 62.872782 4.162005 BFGS: 166 15:53:14 62.250436 4.125504 BFGS: 167 15:53:14 61.633518 4.089239 BFGS: 168 15:53:14 61.021994 4.053209 BFGS: 169 15:53:14 60.415831 4.017411 BFGS: 170 15:53:14 59.814994 3.981844 BFGS: 171 15:53:14 59.219450 3.946505 BFGS: 172 15:53:14 58.629164 3.911393 BFGS: 173 15:53:14 58.044105 3.876506 BFGS: 174 15:53:14 57.464239 3.841843 BFGS: 175 15:53:14 56.889534 3.807400 BFGS: 176 15:53:14 56.319958 3.773177 BFGS: 177 15:53:14 55.755479 3.739172 BFGS: 178 15:53:14 55.196065 3.705383 BFGS: 179 15:53:14 54.641685 3.671808 BFGS: 180 15:53:14 54.092307 3.638446 BFGS: 181 15:53:14 53.547902 3.605294 BFGS: 182 15:53:14 53.008438 3.572352 BFGS: 183 15:53:14 52.473885 3.539617 BFGS: 184 15:53:14 51.944213 3.507088 BFGS: 185 15:53:14 51.419392 3.474762 BFGS: 186 15:53:14 50.899393 3.442640 BFGS: 187 15:53:14 50.384187 3.410718 BFGS: 188 15:53:14 49.873744 3.378995 BFGS: 189 15:53:14 49.368035 3.347471 BFGS: 190 15:53:14 48.867032 3.316142 BFGS: 191 15:53:14 48.370707 3.285008 BFGS: 192 15:53:14 47.879032 3.254067 BFGS: 193 15:53:14 47.391977 3.223318 BFGS: 194 15:53:14 46.909517 3.192758 BFGS: 195 15:53:14 46.431622 3.162387 BFGS: 196 15:53:14 45.958267 3.132203 BFGS: 197 15:53:14 45.489423 3.102205 BFGS: 198 15:53:14 45.025065 3.072391 BFGS: 199 15:53:14 44.565165 3.042760 BFGS: 200 15:53:14 44.109696 3.013310 BFGS: 201 15:53:14 43.658633 2.984040 BFGS: 202 15:53:14 43.211950 2.954949 BFGS: 203 15:53:14 42.769621 2.926034 BFGS: 204 15:53:14 42.331619 2.897296 BFGS: 205 15:53:14 41.897920 2.868732 BFGS: 206 15:53:14 41.468497 2.840341 BFGS: 207 15:53:14 41.043327 2.812122 BFGS: 208 15:53:14 40.622384 2.784073 BFGS: 209 15:53:14 40.205642 2.756194 BFGS: 210 15:53:14 39.793079 2.728482 BFGS: 211 15:53:14 39.384668 2.700937 BFGS: 212 15:53:14 38.980386 2.673558 BFGS: 213 15:53:14 38.580209 2.646342 BFGS: 214 15:53:14 38.184113 2.619290 BFGS: 215 15:53:14 37.792073 2.592399 BFGS: 216 15:53:14 37.404067 2.565669 BFGS: 217 15:53:14 37.020071 2.539098 BFGS: 218 15:53:14 36.640062 2.512685 BFGS: 219 15:53:14 36.264015 2.486429 BFGS: 220 15:53:14 35.891909 2.460329 BFGS: 221 15:53:14 35.523721 2.434383 BFGS: 222 15:53:14 35.159428 2.408591 BFGS: 223 15:53:14 34.799007 2.382951 BFGS: 224 15:53:15 34.442436 2.357462 BFGS: 225 15:53:15 34.089692 2.332124 BFGS: 226 15:53:15 33.740754 2.306934 BFGS: 227 15:53:15 33.395600 2.281892 BFGS: 228 15:53:15 33.054207 2.256998 BFGS: 229 15:53:15 32.716555 2.232249 BFGS: 230 15:53:15 32.382621 2.207644 BFGS: 231 15:53:15 32.052384 2.183184 BFGS: 232 15:53:15 31.725823 2.158866 BFGS: 233 15:53:15 31.402917 2.134689 BFGS: 234 15:53:15 31.083644 2.110653 BFGS: 235 15:53:15 30.767984 2.086757 BFGS: 236 15:53:15 30.455916 2.062999 BFGS: 237 15:53:15 30.147420 2.039379 BFGS: 238 15:53:15 29.842475 2.015896 BFGS: 239 15:53:15 29.541060 1.992548 BFGS: 240 15:53:15 29.243156 1.969334 BFGS: 241 15:53:15 28.948742 1.946255 BFGS: 242 15:53:15 28.657798 1.923308 BFGS: 243 15:53:15 28.370305 1.900493 BFGS: 244 15:53:15 28.086242 1.877809 BFGS: 245 15:53:15 27.805591 1.855255 BFGS: 246 15:53:15 27.528331 1.832830 BFGS: 247 15:53:15 27.254444 1.810533 BFGS: 248 15:53:15 26.983909 1.788363 BFGS: 249 15:53:15 26.716708 1.766319 BFGS: 250 15:53:15 26.452823 1.744402 BFGS: 251 15:53:15 26.192233 1.722608 BFGS: 252 15:53:15 25.934921 1.700939 BFGS: 253 15:53:15 25.680867 1.679392 BFGS: 254 15:53:15 25.430053 1.657968 BFGS: 255 15:53:15 25.182461 1.636664 BFGS: 256 15:53:15 24.938072 1.615481 BFGS: 257 15:53:15 24.696867 1.594720 BFGS: 258 15:53:15 24.458455 1.578171 BFGS: 259 15:53:15 24.222538 1.561713 BFGS: 260 15:53:15 23.989101 1.545347 BFGS: 261 15:53:15 23.758130 1.529072 BFGS: 262 15:53:15 23.529610 1.512887 BFGS: 263 15:53:15 23.303529 1.496791 BFGS: 264 15:53:15 23.079871 1.480785 BFGS: 265 15:53:15 22.858623 1.464867 BFGS: 266 15:53:15 22.639771 1.449037 BFGS: 267 15:53:15 22.423302 1.433294 BFGS: 268 15:53:15 22.209202 1.417638 BFGS: 269 15:53:15 21.997458 1.402068 BFGS: 270 15:53:15 21.788057 1.386583 BFGS: 271 15:53:15 21.580984 1.371183 BFGS: 272 15:53:15 21.376228 1.355867 BFGS: 273 15:53:15 21.173775 1.340636 BFGS: 274 15:53:15 20.973611 1.325487 BFGS: 275 15:53:15 20.775725 1.310421 BFGS: 276 15:53:15 20.580104 1.295438 BFGS: 277 15:53:15 20.386734 1.280535 BFGS: 278 15:53:15 20.195604 1.265714 BFGS: 279 15:53:15 20.006700 1.250974 BFGS: 280 15:53:15 19.820011 1.236313 BFGS: 281 15:53:15 19.635524 1.221732 BFGS: 282 15:53:15 19.453226 1.207229 BFGS: 283 15:53:15 19.273106 1.192805 BFGS: 284 15:53:15 19.095152 1.178459 BFGS: 285 15:53:15 18.919352 1.164190 BFGS: 286 15:53:15 18.745693 1.149998 BFGS: 287 15:53:15 18.574165 1.135882 BFGS: 288 15:53:15 18.404754 1.121842 BFGS: 289 15:53:15 18.237451 1.107878 BFGS: 290 15:53:15 18.072242 1.093988 BFGS: 291 15:53:15 17.909117 1.080173 BFGS: 292 15:53:15 17.748065 1.066431 BFGS: 293 15:53:15 17.589073 1.052763 BFGS: 294 15:53:15 17.432131 1.039167 BFGS: 295 15:53:15 17.277228 1.025645 BFGS: 296 15:53:15 17.124352 1.012194 BFGS: 297 15:53:15 16.973493 0.998814 BFGS: 298 15:53:15 16.824640 0.985506 BFGS: 299 15:53:15 16.677781 0.972268 BFGS: 300 15:53:15 16.532906 0.959100 BFGS: 301 15:53:15 16.390005 0.946002 BFGS: 302 15:53:15 16.249066 0.932973 BFGS: 303 15:53:15 16.110080 0.920013 BFGS: 304 15:53:15 15.973035 0.907121 BFGS: 305 15:53:15 15.837921 0.894297 BFGS: 306 15:53:15 15.704729 0.881540 BFGS: 307 15:53:15 15.573447 0.868851 BFGS: 308 15:53:15 15.444066 0.856228 BFGS: 309 15:53:15 15.316576 0.843671 BFGS: 310 15:53:15 15.190966 0.831180 BFGS: 311 15:53:15 15.067226 0.818754 BFGS: 312 15:53:15 14.945346 0.806616 BFGS: 313 15:53:15 14.824788 0.801259 BFGS: 314 15:53:15 14.704976 0.796328 BFGS: 315 15:53:15 14.585902 0.791422 BFGS: 316 15:53:15 14.467564 0.786539 BFGS: 317 15:53:15 14.349957 0.781681 BFGS: 318 15:53:15 14.233078 0.776846 BFGS: 319 15:53:15 14.116924 0.772035 BFGS: 320 15:53:15 14.001489 0.767247 BFGS: 321 15:53:15 13.886772 0.762483 BFGS: 322 15:53:15 13.772768 0.757742 BFGS: 323 15:53:15 13.659475 0.753024 BFGS: 324 15:53:15 13.546887 0.748329 BFGS: 325 15:53:15 13.435003 0.743657 BFGS: 326 15:53:15 13.323818 0.739007 BFGS: 327 15:53:15 13.213329 0.734380 BFGS: 328 15:53:15 13.103533 0.729775 BFGS: 329 15:53:15 12.994426 0.725193 BFGS: 330 15:53:15 12.886005 0.720633 BFGS: 331 15:53:15 12.778267 0.716095 BFGS: 332 15:53:15 12.671208 0.711578 BFGS: 333 15:53:15 12.564825 0.707084 BFGS: 334 15:53:15 12.459114 0.702611 BFGS: 335 15:53:15 12.354073 0.698159 BFGS: 336 15:53:15 12.249699 0.693729 BFGS: 337 15:53:15 12.145987 0.689320 BFGS: 338 15:53:15 12.042935 0.684932 BFGS: 339 15:53:15 11.940539 0.680565 BFGS: 340 15:53:15 11.838797 0.676219 BFGS: 341 15:53:15 11.737705 0.671893 BFGS: 342 15:53:15 11.637260 0.667588 BFGS: 343 15:53:15 11.537460 0.663304 BFGS: 344 15:53:15 11.438300 0.659040 BFGS: 345 15:53:16 11.339779 0.654796 BFGS: 346 15:53:16 11.241892 0.650573 BFGS: 347 15:53:16 11.144637 0.646369 BFGS: 348 15:53:16 11.048011 0.642185 BFGS: 349 15:53:16 10.952011 0.638021 BFGS: 350 15:53:16 10.856633 0.633877 BFGS: 351 15:53:16 10.761876 0.629752 BFGS: 352 15:53:16 10.667736 0.625646 BFGS: 353 15:53:16 10.574209 0.621560 BFGS: 354 15:53:16 10.481294 0.617493 BFGS: 355 15:53:16 10.388988 0.613445 BFGS: 356 15:53:16 10.297287 0.609416 BFGS: 357 15:53:16 10.206188 0.605406 BFGS: 358 15:53:16 10.115689 0.601415 BFGS: 359 15:53:16 10.025787 0.597442 BFGS: 360 15:53:16 9.936480 0.593488 BFGS: 361 15:53:16 9.847764 0.589552 BFGS: 362 15:53:16 9.759636 0.585635 BFGS: 363 15:53:16 9.672095 0.581735 BFGS: 364 15:53:16 9.585136 0.577854 BFGS: 365 15:53:16 9.498758 0.573991 BFGS: 366 15:53:16 9.412958 0.570146 BFGS: 367 15:53:16 9.327733 0.566318 BFGS: 368 15:53:16 9.243081 0.562509 BFGS: 369 15:53:16 9.158998 0.558716 BFGS: 370 15:53:16 9.075482 0.554942 BFGS: 371 15:53:16 8.992531 0.551184 BFGS: 372 15:53:16 8.910142 0.547444 BFGS: 373 15:53:16 8.828313 0.543721 BFGS: 374 15:53:16 8.747040 0.540016 BFGS: 375 15:53:16 8.666321 0.536327 BFGS: 376 15:53:16 8.586154 0.532655 BFGS: 377 15:53:16 8.506536 0.529000 BFGS: 378 15:53:16 8.427465 0.525362 BFGS: 379 15:53:16 8.348938 0.521740 BFGS: 380 15:53:16 8.270953 0.518135 BFGS: 381 15:53:16 8.193507 0.514546 BFGS: 382 15:53:16 8.116597 0.510973 BFGS: 383 15:53:16 8.040222 0.507417 BFGS: 384 15:53:16 7.964379 0.503877 BFGS: 385 15:53:16 7.889066 0.500353 BFGS: 386 15:53:16 7.814279 0.496845 BFGS: 387 15:53:16 7.740017 0.493353 BFGS: 388 15:53:16 7.666278 0.489876 BFGS: 389 15:53:16 7.593058 0.486416 BFGS: 390 15:53:16 7.520356 0.482971 BFGS: 391 15:53:16 7.448170 0.479541 BFGS: 392 15:53:16 7.376496 0.476127 BFGS: 393 15:53:16 7.305333 0.472728 BFGS: 394 15:53:16 7.234678 0.469344 BFGS: 395 15:53:16 7.164530 0.465976 BFGS: 396 15:53:16 7.094885 0.462623 BFGS: 397 15:53:16 7.025742 0.459285 BFGS: 398 15:53:16 6.957098 0.455961 BFGS: 399 15:53:16 6.888952 0.452653 BFGS: 400 15:53:16 6.821300 0.449359 BFGS: 401 15:53:16 6.754141 0.446080 BFGS: 402 15:53:16 6.687472 0.442816 BFGS: 403 15:53:16 6.621292 0.439566 BFGS: 404 15:53:16 6.555598 0.436330 BFGS: 405 15:53:16 6.490388 0.433109 BFGS: 406 15:53:16 6.425660 0.429903 BFGS: 407 15:53:16 6.361411 0.426710 BFGS: 408 15:53:16 6.297640 0.423532 BFGS: 409 15:53:16 6.234345 0.420367 BFGS: 410 15:53:16 6.171523 0.417217 BFGS: 411 15:53:16 6.109172 0.414080 BFGS: 412 15:53:16 6.047291 0.410957 BFGS: 413 15:53:16 5.985877 0.407848 BFGS: 414 15:53:16 5.924928 0.404753 BFGS: 415 15:53:16 5.864441 0.401671 BFGS: 416 15:53:16 5.804416 0.398603 BFGS: 417 15:53:16 5.744851 0.395548 BFGS: 418 15:53:16 5.685742 0.392507 BFGS: 419 15:53:16 5.627088 0.389479 BFGS: 420 15:53:16 5.568887 0.386464 BFGS: 421 15:53:16 5.511137 0.383463 BFGS: 422 15:53:16 5.453836 0.380474 BFGS: 423 15:53:16 5.396983 0.377498 BFGS: 424 15:53:16 5.340575 0.374536 BFGS: 425 15:53:16 5.284610 0.371586 BFGS: 426 15:53:16 5.229086 0.368649 BFGS: 427 15:53:16 5.174002 0.365725 BFGS: 428 15:53:16 5.119355 0.362813 BFGS: 429 15:53:16 5.065144 0.359915 BFGS: 430 15:53:16 5.011367 0.357028 BFGS: 431 15:53:16 4.958022 0.354154 BFGS: 432 15:53:16 4.905107 0.351293 BFGS: 433 15:53:16 4.852620 0.348444 BFGS: 434 15:53:16 4.800559 0.345607 BFGS: 435 15:53:16 4.748923 0.342782 BFGS: 436 15:53:16 4.697709 0.339970 BFGS: 437 15:53:16 4.646917 0.337169 BFGS: 438 15:53:16 4.596543 0.334381 BFGS: 439 15:53:16 4.546587 0.331604 BFGS: 440 15:53:16 4.497047 0.328840 BFGS: 441 15:53:16 4.447920 0.326087 BFGS: 442 15:53:16 4.399205 0.323346 BFGS: 443 15:53:16 4.350900 0.320617 BFGS: 444 15:53:16 4.303004 0.317899 BFGS: 445 15:53:16 4.255514 0.315193 BFGS: 446 15:53:16 4.208429 0.312498 BFGS: 447 15:53:16 4.161748 0.309815 BFGS: 448 15:53:16 4.115468 0.307144 BFGS: 449 15:53:16 4.069588 0.304483 BFGS: 450 15:53:16 4.024107 0.301834 BFGS: 451 15:53:16 3.979022 0.299196 BFGS: 452 15:53:16 3.934331 0.296570 BFGS: 453 15:53:16 3.890034 0.293954 BFGS: 454 15:53:16 3.846128 0.291349 BFGS: 455 15:53:16 3.802612 0.288756 BFGS: 456 15:53:16 3.759485 0.286173 BFGS: 457 15:53:16 3.716744 0.283601 BFGS: 458 15:53:16 3.674387 0.281040 BFGS: 459 15:53:16 3.632415 0.278490 BFGS: 460 15:53:16 3.590824 0.275951 BFGS: 461 15:53:16 3.549613 0.273422 BFGS: 462 15:53:16 3.508780 0.270904 BFGS: 463 15:53:16 3.468325 0.268396 BFGS: 464 15:53:16 3.428245 0.265899 BFGS: 465 15:53:16 3.388538 0.263412 BFGS: 466 15:53:16 3.349204 0.260936 BFGS: 467 15:53:16 3.310241 0.258470 BFGS: 468 15:53:16 3.271647 0.256014 BFGS: 469 15:53:16 3.233420 0.253568 BFGS: 470 15:53:16 3.195560 0.251133 BFGS: 471 15:53:17 3.158064 0.248707 BFGS: 472 15:53:17 3.120931 0.246292 BFGS: 473 15:53:17 3.084160 0.243887 BFGS: 474 15:53:17 3.047749 0.241492 BFGS: 475 15:53:17 3.011696 0.239106 BFGS: 476 15:53:17 2.976000 0.236731 BFGS: 477 15:53:17 2.940661 0.234365 BFGS: 478 15:53:17 2.905675 0.232009 BFGS: 479 15:53:17 2.871042 0.229663 BFGS: 480 15:53:17 2.836760 0.227327 BFGS: 481 15:53:17 2.802828 0.225000 BFGS: 482 15:53:17 2.769245 0.222682 BFGS: 483 15:53:17 2.736008 0.220374 BFGS: 484 15:53:17 2.703117 0.218076 BFGS: 485 15:53:17 2.670570 0.215787 BFGS: 486 15:53:17 2.638366 0.213507 BFGS: 487 15:53:17 2.606503 0.211237 BFGS: 488 15:53:17 2.574980 0.208976 BFGS: 489 15:53:17 2.543795 0.206725 BFGS: 490 15:53:17 2.512947 0.204482 BFGS: 491 15:53:17 2.482436 0.202249 BFGS: 492 15:53:17 2.452258 0.200024 BFGS: 493 15:53:17 2.422414 0.197809 BFGS: 494 15:53:17 2.392879 0.195934 BFGS: 495 15:53:17 2.363624 0.194099 BFGS: 496 15:53:17 2.334646 0.192276 BFGS: 497 15:53:17 2.305941 0.190466 BFGS: 498 15:53:17 2.277505 0.188669 BFGS: 499 15:53:17 2.249335 0.186937 BFGS: 500 15:53:17 2.221396 0.185509 BFGS: 501 15:53:17 2.193671 0.184086 BFGS: 502 15:53:17 2.166158 0.182669 BFGS: 503 15:53:17 2.138858 0.181258 BFGS: 504 15:53:17 2.111769 0.179852 BFGS: 505 15:53:17 2.084890 0.178452 BFGS: 506 15:53:17 2.058220 0.177057 BFGS: 507 15:53:17 2.031759 0.175668 BFGS: 508 15:53:17 2.005507 0.174284 BFGS: 509 15:53:17 1.979461 0.172906 BFGS: 510 15:53:17 1.953621 0.171533 BFGS: 511 15:53:17 1.927987 0.170165 BFGS: 512 15:53:17 1.902557 0.168803 BFGS: 513 15:53:17 1.877331 0.167446 BFGS: 514 15:53:17 1.852308 0.166095 BFGS: 515 15:53:17 1.827488 0.164748 BFGS: 516 15:53:17 1.802868 0.163407 BFGS: 517 15:53:17 1.778450 0.162072 BFGS: 518 15:53:17 1.754231 0.160741 BFGS: 519 15:53:17 1.730211 0.159416 BFGS: 520 15:53:17 1.706389 0.158095 BFGS: 521 15:53:17 1.682765 0.156780 BFGS: 522 15:53:17 1.659338 0.155470 BFGS: 523 15:53:17 1.636107 0.154165 BFGS: 524 15:53:17 1.613071 0.152866 BFGS: 525 15:53:17 1.590229 0.151571 BFGS: 526 15:53:17 1.567581 0.150281 BFGS: 527 15:53:17 1.545126 0.148996 BFGS: 528 15:53:17 1.522863 0.147716 BFGS: 529 15:53:17 1.500792 0.146442 BFGS: 530 15:53:17 1.478911 0.145172 BFGS: 531 15:53:17 1.457220 0.143907 BFGS: 532 15:53:17 1.435719 0.142646 BFGS: 533 15:53:17 1.414406 0.141391 BFGS: 534 15:53:17 1.393281 0.140140 BFGS: 535 15:53:17 1.372342 0.138895 BFGS: 536 15:53:17 1.351591 0.137654 BFGS: 537 15:53:17 1.331025 0.136417 BFGS: 538 15:53:17 1.310643 0.135186 BFGS: 539 15:53:17 1.290446 0.133959 BFGS: 540 15:53:17 1.270433 0.132737 BFGS: 541 15:53:17 1.250602 0.131520 BFGS: 542 15:53:17 1.230954 0.130307 BFGS: 543 15:53:17 1.211486 0.129099 BFGS: 544 15:53:17 1.192200 0.127895 BFGS: 545 15:53:17 1.173094 0.126696 BFGS: 546 15:53:17 1.154167 0.125502 BFGS: 547 15:53:17 1.135418 0.124312 BFGS: 548 15:53:17 1.116848 0.123126 BFGS: 549 15:53:17 1.098455 0.121945 BFGS: 550 15:53:17 1.080238 0.120769 BFGS: 551 15:53:17 1.062198 0.119597 BFGS: 552 15:53:17 1.044333 0.118429 BFGS: 553 15:53:17 1.026643 0.117266 BFGS: 554 15:53:17 1.009126 0.116108 BFGS: 555 15:53:17 0.991783 0.114953 BFGS: 556 15:53:17 0.974613 0.113803 BFGS: 557 15:53:17 0.957614 0.112657 BFGS: 558 15:53:17 0.940787 0.111516 BFGS: 559 15:53:17 0.924131 0.110379 BFGS: 560 15:53:17 0.907645 0.109246 BFGS: 561 15:53:17 0.891328 0.108117 BFGS: 562 15:53:17 0.875180 0.106993 BFGS: 563 15:53:17 0.859201 0.105873 BFGS: 564 15:53:17 0.843389 0.104757 BFGS: 565 15:53:17 0.827744 0.103645 BFGS: 566 15:53:17 0.812265 0.102537 BFGS: 567 15:53:17 0.796952 0.101433 BFGS: 568 15:53:17 0.781804 0.100334 BFGS: 569 15:53:17 0.766821 0.099239 BFGS: 570 15:53:17 0.752001 0.098147 BFGS: 571 15:53:17 0.737345 0.097060 BFGS: 572 15:53:17 0.722852 0.095977 BFGS: 573 15:53:17 0.708520 0.094898 BFGS: 574 15:53:17 0.694350 0.093822 BFGS: 575 15:53:17 0.680341 0.092751 BFGS: 576 15:53:17 0.666492 0.091684 BFGS: 577 15:53:17 0.652803 0.090620 BFGS: 578 15:53:17 0.639273 0.089561 BFGS: 579 15:53:17 0.625901 0.088505 BFGS: 580 15:53:17 0.612688 0.087454 BFGS: 581 15:53:17 0.599631 0.086406 BFGS: 582 15:53:17 0.586732 0.085362 BFGS: 583 15:53:17 0.573989 0.084322 BFGS: 584 15:53:17 0.561401 0.083286 BFGS: 585 15:53:17 0.548968 0.082253 BFGS: 586 15:53:17 0.536690 0.081225 BFGS: 587 15:53:17 0.524566 0.080200 BFGS: 588 15:53:17 0.512596 0.079179 BFGS: 589 15:53:17 0.500778 0.078161 BFGS: 590 15:53:17 0.489112 0.077147 BFGS: 591 15:53:17 0.477598 0.076137 BFGS: 592 15:53:17 0.466236 0.075131 BFGS: 593 15:53:17 0.455024 0.074128 BFGS: 594 15:53:17 0.443962 0.073129 BFGS: 595 15:53:17 0.433049 0.072134 BFGS: 596 15:53:17 0.422286 0.071142 BFGS: 597 15:53:18 0.411671 0.070154 BFGS: 598 15:53:18 0.401204 0.069169 BFGS: 599 15:53:18 0.390884 0.068188 BFGS: 600 15:53:18 0.380711 0.067211 BFGS: 601 15:53:18 0.370685 0.066237 BFGS: 602 15:53:18 0.360804 0.065266 BFGS: 603 15:53:18 0.351069 0.064300 BFGS: 604 15:53:18 0.341479 0.063336 BFGS: 605 15:53:18 0.332032 0.062376 BFGS: 606 15:53:18 0.322730 0.061420 BFGS: 607 15:53:18 0.313571 0.060466 BFGS: 608 15:53:18 0.304554 0.059517 BFGS: 609 15:53:18 0.295680 0.058571 BFGS: 610 15:53:18 0.286947 0.057628 BFGS: 611 15:53:18 0.278356 0.056688 BFGS: 612 15:53:18 0.269905 0.055752 BFGS: 613 15:53:18 0.261595 0.054819 BFGS: 614 15:53:18 0.253424 0.053890 BFGS: 615 15:53:18 0.245393 0.052964 BFGS: 616 15:53:18 0.237500 0.052041 BFGS: 617 15:53:18 0.229745 0.051121 BFGS: 618 15:53:18 0.222129 0.050205 BFGS: 619 15:53:18 0.214649 0.049292 BFGS: 620 15:53:18 0.207307 0.048383 BFGS: 621 15:53:18 0.200100 0.047476 BFGS: 622 15:53:18 0.193030 0.046573 BFGS: 623 15:53:18 0.186094 0.045673 BFGS: 624 15:53:18 0.179294 0.044776 BFGS: 625 15:53:18 0.172628 0.043882 BFGS: 626 15:53:18 0.166096 0.042992 BFGS: 627 15:53:18 0.159698 0.042104 BFGS: 628 15:53:18 0.153433 0.041220 BFGS: 629 15:53:18 0.147300 0.040339 BFGS: 630 15:53:18 0.141299 0.039461 BFGS: 631 15:53:18 0.135430 0.038586 BFGS: 632 15:53:18 0.129692 0.037714 BFGS: 633 15:53:18 0.124085 0.036845 BFGS: 634 15:53:18 0.118608 0.035980 BFGS: 635 15:53:18 0.113260 0.035117 BFGS: 636 15:53:18 0.108043 0.034257 BFGS: 637 15:53:18 0.102954 0.033401 BFGS: 638 15:53:18 0.097993 0.032547 BFGS: 639 15:53:18 0.093161 0.031696 BFGS: 640 15:53:18 0.088456 0.030849 BFGS: 641 15:53:18 0.083879 0.030004 BFGS: 642 15:53:18 0.079428 0.029162 BFGS: 643 15:53:18 0.075103 0.028323 BFGS: 644 15:53:18 0.070904 0.027487 BFGS: 645 15:53:18 0.066831 0.026654 BFGS: 646 15:53:18 0.062883 0.025824 BFGS: 647 15:53:18 0.059059 0.024997 BFGS: 648 15:53:18 0.055359 0.024173 BFGS: 649 15:53:18 0.051783 0.023351 BFGS: 650 15:53:18 0.048331 0.022533 BFGS: 651 15:53:18 0.045001 0.021717 BFGS: 652 15:53:18 0.041793 0.020904 BFGS: 653 15:53:18 0.038708 0.020094 BFGS: 654 15:53:18 0.035744 0.019287 BFGS: 655 15:53:18 0.032902 0.018482 BFGS: 656 15:53:18 0.030180 0.017681 BFGS: 657 15:53:18 0.027579 0.016882 BFGS: 658 15:53:18 0.025098 0.016085 BFGS: 659 15:53:18 0.022736 0.015292 BFGS: 660 15:53:18 0.020493 0.014501 BFGS: 661 15:53:18 0.018370 0.013713 BFGS: 662 15:53:18 0.016364 0.012928 BFGS: 663 15:53:18 0.014477 0.012145 BFGS: 664 15:53:18 0.012707 0.011365 BFGS: 665 15:53:18 0.011054 0.010588 BFGS: 666 15:53:18 0.009518 0.009814 BFGS: 667 15:53:18 0.008098 0.009042 BFGS: 668 15:53:18 0.006795 0.008273 BFGS: 669 15:53:18 0.005607 0.007506 BFGS: 670 15:53:18 0.004534 0.006742 BFGS: 671 15:53:18 0.003576 0.005981 BFGS: 672 15:53:18 0.002732 0.005222 BFGS: 673 15:53:18 0.002003 0.004466 BFGS: 674 15:53:18 0.001387 0.003712 BFGS: 675 15:53:18 0.000885 0.002961 BFGS: 676 15:53:18 0.000495 0.002212 BFGS: 677 15:53:18 0.000218 0.001467 BFGS: 678 15:53:18 0.000053 0.000723 BFGS: 679 15:53:18 0.000000 0.000002 BFGS: 680 15:53:18 0.000000 0.000000 Minimization converged after 680 steps. Maximum force component: 1.2207548768444542e-10 eV/Angstrom Maximum stress component: 2.1614526065783188e-11 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 = [[0.12827154 0.12827154 0.12827154] [0.37172846 0.87172846 0.62827154] [0.87172846 0.62827154 0.37172846] [0.62827154 0.37172846 0.87172846] [0.62827154 0.62827154 0.62827154] [0.87172846 0.37172846 0.12827154] [0.37172846 0.12827154 0.87172846] [0.12827154 0.87172846 0.37172846] [0.87172846 0.87172846 0.87172846] [0.62827154 0.12827154 0.37172846] [0.12827154 0.37172846 0.62827154] [0.37172846 0.62827154 0.12827154] [0.37172846 0.37172846 0.37172846] [0.12827154 0.62827154 0.87172846] [0.62827154 0.87172846 0.12827154] [0.87172846 0.12827154 0.62827154]] cellpar = Cell([[20.781822781944644, -1.3783925908878426e-36, 0.0], [8.984023265032194e-37, 20.781822781944644, 0.0], [0.0, 0.0, 20.781822781944644]]) forces = [[ 1.22075488e-10 1.22075488e-10 1.22075488e-10] [-1.22075488e-10 -1.22075488e-10 1.22075488e-10] [-1.22075488e-10 1.22075488e-10 -1.22075488e-10] [ 1.22075488e-10 -1.22075488e-10 -1.22075488e-10] [ 1.22075488e-10 1.22075488e-10 1.22075488e-10] [-1.22075488e-10 -1.22075488e-10 1.22075488e-10] [-1.22075488e-10 1.22075488e-10 -1.22075488e-10] [ 1.22075488e-10 -1.22075488e-10 -1.22075488e-10] [-1.22075488e-10 -1.22075488e-10 -1.22075488e-10] [ 1.22075488e-10 1.22075488e-10 -1.22075488e-10] [ 1.22075488e-10 -1.22075488e-10 1.22075488e-10] [-1.22075488e-10 1.22075488e-10 1.22075488e-10] [-1.22075488e-10 -1.22075488e-10 -1.22075488e-10] [ 1.22075488e-10 1.22075488e-10 -1.22075488e-10] [ 1.22075488e-10 -1.22075488e-10 1.22075488e-10] [-1.22075488e-10 1.22075488e-10 1.22075488e-10]] stress = [-2.16145261e-11 -2.16145261e-11 -2.16145261e-11 0.00000000e+00 0.00000000e+00 -4.42998306e-45] energy per atom = 0.0 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0