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 16:39:56 330.493706 24.809373 BFGS: 1 16:39:57 326.774198 24.493356 BFGS: 2 16:39:57 323.101388 24.180403 BFGS: 3 16:39:57 319.474885 23.870477 BFGS: 4 16:39:57 315.894299 23.563539 BFGS: 5 16:39:57 312.359239 23.259551 BFGS: 6 16:39:57 308.869321 22.958478 BFGS: 7 16:39:57 305.424160 22.660284 BFGS: 8 16:39:57 302.023373 22.364932 BFGS: 9 16:39:57 298.666580 22.072389 BFGS: 10 16:39:57 295.353405 21.782619 BFGS: 11 16:39:57 292.083471 21.495588 BFGS: 12 16:39:57 288.856407 21.211264 BFGS: 13 16:39:57 285.671551 20.938376 BFGS: 14 16:39:57 282.526468 20.678933 BFGS: 15 16:39:57 279.420492 20.421902 BFGS: 16 16:39:57 276.353265 20.167255 BFGS: 17 16:39:57 273.324436 19.914962 BFGS: 18 16:39:57 270.333654 19.664996 BFGS: 19 16:39:57 267.380379 19.421428 BFGS: 20 16:39:57 264.463031 19.183179 BFGS: 21 16:39:57 261.580944 18.947118 BFGS: 22 16:39:57 258.733836 18.713219 BFGS: 23 16:39:57 255.921427 18.481456 BFGS: 24 16:39:57 253.143436 18.251804 BFGS: 25 16:39:57 250.399587 18.024237 BFGS: 26 16:39:57 247.689604 17.798730 BFGS: 27 16:39:57 245.013213 17.575259 BFGS: 28 16:39:57 242.370142 17.353800 BFGS: 29 16:39:58 239.760120 17.134330 BFGS: 30 16:39:58 237.182878 16.916825 BFGS: 31 16:39:58 234.638149 16.701262 BFGS: 32 16:39:58 232.125668 16.487619 BFGS: 33 16:39:58 229.645172 16.275875 BFGS: 34 16:39:58 227.195981 16.074077 BFGS: 35 16:39:58 224.776625 15.877704 BFGS: 36 16:39:58 222.386789 15.683050 BFGS: 37 16:39:58 220.026230 15.490098 BFGS: 38 16:39:58 217.694707 15.298827 BFGS: 39 16:39:58 215.391980 15.109219 BFGS: 40 16:39:58 213.117812 14.921256 BFGS: 41 16:39:58 210.871967 14.734919 BFGS: 42 16:39:58 208.654211 14.550190 BFGS: 43 16:39:58 206.464312 14.367053 BFGS: 44 16:39:58 204.302041 14.185489 BFGS: 45 16:39:58 202.167171 14.005481 BFGS: 46 16:39:59 200.058927 13.835962 BFGS: 47 16:39:59 197.977241 13.667986 BFGS: 48 16:39:59 195.921829 13.501486 BFGS: 49 16:39:59 193.892407 13.336446 BFGS: 50 16:39:59 191.888698 13.172849 BFGS: 51 16:39:59 189.910430 13.010679 BFGS: 52 16:39:59 187.957337 12.849921 BFGS: 53 16:39:59 186.029158 12.690560 BFGS: 54 16:39:59 184.125636 12.532580 BFGS: 55 16:39:59 182.246520 12.375967 BFGS: 56 16:39:59 180.391562 12.220704 BFGS: 57 16:40:00 178.560520 12.066779 BFGS: 58 16:40:00 176.753154 11.914176 BFGS: 59 16:40:00 174.969231 11.762882 BFGS: 60 16:40:00 173.208519 11.612881 BFGS: 61 16:40:00 171.470791 11.464161 BFGS: 62 16:40:00 169.755824 11.316707 BFGS: 63 16:40:00 168.063398 11.170506 BFGS: 64 16:40:00 166.392961 11.032229 BFGS: 65 16:40:00 164.743643 10.897846 BFGS: 66 16:40:00 163.115235 10.764724 BFGS: 67 16:40:00 161.507469 10.632845 BFGS: 68 16:40:00 159.920086 10.502193 BFGS: 69 16:40:00 158.352248 10.381461 BFGS: 70 16:40:00 156.802451 10.263037 BFGS: 71 16:40:00 155.270478 10.145573 BFGS: 72 16:40:01 153.756179 10.029058 BFGS: 73 16:40:01 152.259409 9.913483 BFGS: 74 16:40:01 150.780021 9.798839 BFGS: 75 16:40:01 149.317872 9.685116 BFGS: 76 16:40:01 147.872820 9.572306 BFGS: 77 16:40:01 146.444724 9.460399 BFGS: 78 16:40:02 145.033445 9.349386 BFGS: 79 16:40:02 143.638843 9.239258 BFGS: 80 16:40:02 142.260784 9.130007 BFGS: 81 16:40:02 140.898960 9.026185 BFGS: 82 16:40:03 139.552084 8.927796 BFGS: 83 16:40:03 138.219740 8.830179 BFGS: 84 16:40:03 136.901814 8.733328 BFGS: 85 16:40:03 135.598193 8.637234 BFGS: 86 16:40:03 134.308768 8.541890 BFGS: 87 16:40:03 133.033428 8.447289 BFGS: 88 16:40:03 131.772064 8.353777 BFGS: 89 16:40:04 130.523638 8.272363 BFGS: 90 16:40:04 129.287240 8.191571 BFGS: 91 16:40:04 128.062780 8.111394 BFGS: 92 16:40:04 126.850170 8.031827 BFGS: 93 16:40:04 125.649322 7.952864 BFGS: 94 16:40:04 124.460150 7.874498 BFGS: 95 16:40:05 123.282570 7.796725 BFGS: 96 16:40:05 122.116496 7.719537 BFGS: 97 16:40:05 120.961846 7.642930 BFGS: 98 16:40:05 119.818537 7.566897 BFGS: 99 16:40:05 118.686489 7.491434 BFGS: 100 16:40:05 117.565619 7.416534 BFGS: 101 16:40:05 116.455849 7.342192 BFGS: 102 16:40:05 115.357101 7.268403 BFGS: 103 16:40:05 114.269212 7.197303 BFGS: 104 16:40:05 113.191707 7.128561 BFGS: 105 16:40:05 112.124480 7.060321 BFGS: 106 16:40:05 111.067461 6.992577 BFGS: 107 16:40:06 110.020575 6.925326 BFGS: 108 16:40:06 108.983753 6.858563 BFGS: 109 16:40:06 107.956918 6.792779 BFGS: 110 16:40:06 106.939619 6.731034 BFGS: 111 16:40:06 105.931525 6.669732 BFGS: 112 16:40:06 104.932571 6.608871 BFGS: 113 16:40:06 103.942696 6.548445 BFGS: 114 16:40:06 102.961765 6.490369 BFGS: 115 16:40:06 101.989470 6.434232 BFGS: 116 16:40:06 101.025773 6.378507 BFGS: 117 16:40:06 100.070605 6.323192 BFGS: 118 16:40:06 99.123894 6.268281 BFGS: 119 16:40:06 98.185572 6.213772 BFGS: 120 16:40:06 97.255570 6.159660 BFGS: 121 16:40:07 96.333822 6.105943 BFGS: 122 16:40:07 95.420261 6.052617 BFGS: 123 16:40:07 94.514820 5.999678 BFGS: 124 16:40:07 93.617434 5.947123 BFGS: 125 16:40:07 92.728038 5.894949 BFGS: 126 16:40:07 91.846569 5.843152 BFGS: 127 16:40:07 90.972963 5.791728 BFGS: 128 16:40:07 90.107158 5.740675 BFGS: 129 16:40:07 89.249091 5.689989 BFGS: 130 16:40:07 88.398702 5.639667 BFGS: 131 16:40:07 87.555931 5.589706 BFGS: 132 16:40:07 86.720716 5.540102 BFGS: 133 16:40:07 85.893000 5.490851 BFGS: 134 16:40:07 85.072724 5.441952 BFGS: 135 16:40:08 84.259829 5.393401 BFGS: 136 16:40:08 83.454260 5.345194 BFGS: 137 16:40:08 82.655958 5.297329 BFGS: 138 16:40:08 81.864869 5.249802 BFGS: 139 16:40:08 81.080937 5.202611 BFGS: 140 16:40:08 80.304045 5.157448 BFGS: 141 16:40:08 79.533717 5.114347 BFGS: 142 16:40:08 78.769798 5.071538 BFGS: 143 16:40:08 78.012244 5.029018 BFGS: 144 16:40:08 77.261013 4.986784 BFGS: 145 16:40:08 76.516060 4.944835 BFGS: 146 16:40:08 75.777344 4.903167 BFGS: 147 16:40:08 75.044821 4.861780 BFGS: 148 16:40:08 74.318451 4.820669 BFGS: 149 16:40:08 73.598192 4.779833 BFGS: 150 16:40:08 72.884002 4.739269 BFGS: 151 16:40:08 72.175841 4.698976 BFGS: 152 16:40:08 71.473669 4.658950 BFGS: 153 16:40:08 70.777446 4.619190 BFGS: 154 16:40:08 70.087133 4.579694 BFGS: 155 16:40:08 69.402689 4.540459 BFGS: 156 16:40:08 68.724078 4.501483 BFGS: 157 16:40:08 68.051259 4.462764 BFGS: 158 16:40:08 67.384196 4.424299 BFGS: 159 16:40:08 66.722850 4.386087 BFGS: 160 16:40:09 66.067185 4.348126 BFGS: 161 16:40:09 65.417163 4.310413 BFGS: 162 16:40:09 64.772748 4.272947 BFGS: 163 16:40:09 64.133903 4.235725 BFGS: 164 16:40:09 63.500593 4.198745 BFGS: 165 16:40:09 62.872782 4.162005 BFGS: 166 16:40:09 62.250436 4.125504 BFGS: 167 16:40:09 61.633518 4.089239 BFGS: 168 16:40:09 61.021994 4.053209 BFGS: 169 16:40:09 60.415831 4.017411 BFGS: 170 16:40:09 59.814994 3.981844 BFGS: 171 16:40:09 59.219450 3.946505 BFGS: 172 16:40:09 58.629164 3.911393 BFGS: 173 16:40:09 58.044105 3.876506 BFGS: 174 16:40:09 57.464239 3.841843 BFGS: 175 16:40:09 56.889534 3.807400 BFGS: 176 16:40:09 56.319958 3.773177 BFGS: 177 16:40:09 55.755479 3.739172 BFGS: 178 16:40:09 55.196065 3.705383 BFGS: 179 16:40:09 54.641685 3.671808 BFGS: 180 16:40:09 54.092307 3.638446 BFGS: 181 16:40:09 53.547902 3.605294 BFGS: 182 16:40:09 53.008438 3.572352 BFGS: 183 16:40:09 52.473885 3.539617 BFGS: 184 16:40:09 51.944213 3.507088 BFGS: 185 16:40:09 51.419392 3.474762 BFGS: 186 16:40:09 50.899393 3.442640 BFGS: 187 16:40:09 50.384187 3.410718 BFGS: 188 16:40:09 49.873744 3.378995 BFGS: 189 16:40:09 49.368035 3.347471 BFGS: 190 16:40:09 48.867032 3.316142 BFGS: 191 16:40:09 48.370707 3.285008 BFGS: 192 16:40:09 47.879032 3.254067 BFGS: 193 16:40:09 47.391977 3.223318 BFGS: 194 16:40:09 46.909517 3.192758 BFGS: 195 16:40:09 46.431622 3.162387 BFGS: 196 16:40:09 45.958267 3.132203 BFGS: 197 16:40:09 45.489423 3.102205 BFGS: 198 16:40:10 45.025065 3.072391 BFGS: 199 16:40:10 44.565165 3.042760 BFGS: 200 16:40:10 44.109696 3.013310 BFGS: 201 16:40:10 43.658633 2.984040 BFGS: 202 16:40:10 43.211950 2.954949 BFGS: 203 16:40:10 42.769621 2.926034 BFGS: 204 16:40:10 42.331619 2.897296 BFGS: 205 16:40:10 41.897920 2.868732 BFGS: 206 16:40:10 41.468497 2.840341 BFGS: 207 16:40:10 41.043327 2.812122 BFGS: 208 16:40:10 40.622384 2.784073 BFGS: 209 16:40:10 40.205642 2.756194 BFGS: 210 16:40:10 39.793079 2.728482 BFGS: 211 16:40:10 39.384668 2.700937 BFGS: 212 16:40:10 38.980386 2.673558 BFGS: 213 16:40:10 38.580209 2.646342 BFGS: 214 16:40:10 38.184113 2.619290 BFGS: 215 16:40:10 37.792073 2.592399 BFGS: 216 16:40:10 37.404067 2.565669 BFGS: 217 16:40:10 37.020071 2.539098 BFGS: 218 16:40:10 36.640062 2.512685 BFGS: 219 16:40:10 36.264015 2.486429 BFGS: 220 16:40:10 35.891909 2.460329 BFGS: 221 16:40:10 35.523721 2.434383 BFGS: 222 16:40:10 35.159428 2.408591 BFGS: 223 16:40:10 34.799007 2.382951 BFGS: 224 16:40:10 34.442436 2.357462 BFGS: 225 16:40:10 34.089692 2.332124 BFGS: 226 16:40:10 33.740754 2.306934 BFGS: 227 16:40:10 33.395600 2.281892 BFGS: 228 16:40:10 33.054207 2.256998 BFGS: 229 16:40:10 32.716555 2.232249 BFGS: 230 16:40:10 32.382621 2.207644 BFGS: 231 16:40:10 32.052384 2.183184 BFGS: 232 16:40:10 31.725823 2.158866 BFGS: 233 16:40:10 31.402917 2.134689 BFGS: 234 16:40:10 31.083644 2.110653 BFGS: 235 16:40:10 30.767984 2.086757 BFGS: 236 16:40:10 30.455916 2.062999 BFGS: 237 16:40:10 30.147420 2.039379 BFGS: 238 16:40:10 29.842475 2.015896 BFGS: 239 16:40:10 29.541060 1.992548 BFGS: 240 16:40:10 29.243156 1.969334 BFGS: 241 16:40:10 28.948742 1.946255 BFGS: 242 16:40:10 28.657798 1.923308 BFGS: 243 16:40:10 28.370305 1.900493 BFGS: 244 16:40:10 28.086242 1.877809 BFGS: 245 16:40:10 27.805591 1.855255 BFGS: 246 16:40:10 27.528331 1.832830 BFGS: 247 16:40:10 27.254444 1.810533 BFGS: 248 16:40:10 26.983909 1.788363 BFGS: 249 16:40:11 26.716708 1.766319 BFGS: 250 16:40:11 26.452823 1.744402 BFGS: 251 16:40:11 26.192233 1.722608 BFGS: 252 16:40:11 25.934921 1.700939 BFGS: 253 16:40:11 25.680867 1.679392 BFGS: 254 16:40:11 25.430053 1.657968 BFGS: 255 16:40:11 25.182461 1.636664 BFGS: 256 16:40:11 24.938072 1.615481 BFGS: 257 16:40:11 24.696867 1.594720 BFGS: 258 16:40:11 24.458455 1.578171 BFGS: 259 16:40:11 24.222538 1.561713 BFGS: 260 16:40:11 23.989101 1.545347 BFGS: 261 16:40:11 23.758130 1.529072 BFGS: 262 16:40:11 23.529610 1.512887 BFGS: 263 16:40:11 23.303529 1.496791 BFGS: 264 16:40:11 23.079871 1.480785 BFGS: 265 16:40:11 22.858623 1.464867 BFGS: 266 16:40:11 22.639771 1.449037 BFGS: 267 16:40:11 22.423302 1.433294 BFGS: 268 16:40:11 22.209202 1.417638 BFGS: 269 16:40:11 21.997458 1.402068 BFGS: 270 16:40:11 21.788057 1.386583 BFGS: 271 16:40:11 21.580984 1.371183 BFGS: 272 16:40:11 21.376228 1.355867 BFGS: 273 16:40:11 21.173775 1.340636 BFGS: 274 16:40:11 20.973611 1.325487 BFGS: 275 16:40:11 20.775725 1.310421 BFGS: 276 16:40:11 20.580104 1.295438 BFGS: 277 16:40:12 20.386734 1.280535 BFGS: 278 16:40:12 20.195604 1.265714 BFGS: 279 16:40:12 20.006700 1.250974 BFGS: 280 16:40:12 19.820011 1.236313 BFGS: 281 16:40:12 19.635524 1.221732 BFGS: 282 16:40:12 19.453226 1.207229 BFGS: 283 16:40:12 19.273106 1.192805 BFGS: 284 16:40:12 19.095152 1.178459 BFGS: 285 16:40:12 18.919352 1.164190 BFGS: 286 16:40:12 18.745693 1.149998 BFGS: 287 16:40:12 18.574165 1.135882 BFGS: 288 16:40:12 18.404754 1.121842 BFGS: 289 16:40:12 18.237451 1.107878 BFGS: 290 16:40:12 18.072242 1.093988 BFGS: 291 16:40:12 17.909117 1.080173 BFGS: 292 16:40:12 17.748065 1.066431 BFGS: 293 16:40:12 17.589073 1.052763 BFGS: 294 16:40:12 17.432131 1.039167 BFGS: 295 16:40:12 17.277228 1.025645 BFGS: 296 16:40:12 17.124352 1.012194 BFGS: 297 16:40:12 16.973493 0.998814 BFGS: 298 16:40:12 16.824640 0.985506 BFGS: 299 16:40:12 16.677781 0.972268 BFGS: 300 16:40:12 16.532906 0.959100 BFGS: 301 16:40:12 16.390005 0.946002 BFGS: 302 16:40:12 16.249066 0.932973 BFGS: 303 16:40:12 16.110080 0.920013 BFGS: 304 16:40:12 15.973035 0.907121 BFGS: 305 16:40:12 15.837921 0.894297 BFGS: 306 16:40:12 15.704729 0.881540 BFGS: 307 16:40:12 15.573447 0.868851 BFGS: 308 16:40:12 15.444066 0.856228 BFGS: 309 16:40:12 15.316576 0.843671 BFGS: 310 16:40:12 15.190966 0.831180 BFGS: 311 16:40:12 15.067226 0.818754 BFGS: 312 16:40:12 14.945346 0.806616 BFGS: 313 16:40:12 14.824788 0.801259 BFGS: 314 16:40:12 14.704976 0.796328 BFGS: 315 16:40:12 14.585902 0.791422 BFGS: 316 16:40:12 14.467564 0.786539 BFGS: 317 16:40:12 14.349957 0.781681 BFGS: 318 16:40:13 14.233078 0.776846 BFGS: 319 16:40:13 14.116924 0.772035 BFGS: 320 16:40:13 14.001489 0.767247 BFGS: 321 16:40:13 13.886772 0.762483 BFGS: 322 16:40:13 13.772768 0.757742 BFGS: 323 16:40:13 13.659475 0.753024 BFGS: 324 16:40:13 13.546887 0.748329 BFGS: 325 16:40:13 13.435003 0.743657 BFGS: 326 16:40:13 13.323818 0.739007 BFGS: 327 16:40:13 13.213329 0.734380 BFGS: 328 16:40:13 13.103533 0.729775 BFGS: 329 16:40:13 12.994426 0.725193 BFGS: 330 16:40:13 12.886005 0.720633 BFGS: 331 16:40:13 12.778267 0.716095 BFGS: 332 16:40:13 12.671208 0.711578 BFGS: 333 16:40:13 12.564825 0.707084 BFGS: 334 16:40:13 12.459114 0.702611 BFGS: 335 16:40:13 12.354073 0.698159 BFGS: 336 16:40:13 12.249699 0.693729 BFGS: 337 16:40:13 12.145987 0.689320 BFGS: 338 16:40:13 12.042935 0.684932 BFGS: 339 16:40:13 11.940539 0.680565 BFGS: 340 16:40:13 11.838797 0.676219 BFGS: 341 16:40:13 11.737705 0.671893 BFGS: 342 16:40:13 11.637260 0.667588 BFGS: 343 16:40:13 11.537460 0.663304 BFGS: 344 16:40:13 11.438300 0.659040 BFGS: 345 16:40:14 11.339779 0.654796 BFGS: 346 16:40:14 11.241892 0.650573 BFGS: 347 16:40:14 11.144637 0.646369 BFGS: 348 16:40:14 11.048011 0.642185 BFGS: 349 16:40:14 10.952011 0.638021 BFGS: 350 16:40:14 10.856633 0.633877 BFGS: 351 16:40:14 10.761876 0.629752 BFGS: 352 16:40:14 10.667736 0.625646 BFGS: 353 16:40:14 10.574209 0.621560 BFGS: 354 16:40:14 10.481294 0.617493 BFGS: 355 16:40:14 10.388988 0.613445 BFGS: 356 16:40:14 10.297287 0.609416 BFGS: 357 16:40:14 10.206188 0.605406 BFGS: 358 16:40:14 10.115689 0.601415 BFGS: 359 16:40:14 10.025787 0.597442 BFGS: 360 16:40:14 9.936480 0.593488 BFGS: 361 16:40:14 9.847764 0.589552 BFGS: 362 16:40:14 9.759636 0.585635 BFGS: 363 16:40:14 9.672095 0.581735 BFGS: 364 16:40:14 9.585136 0.577854 BFGS: 365 16:40:14 9.498758 0.573991 BFGS: 366 16:40:14 9.412958 0.570146 BFGS: 367 16:40:14 9.327733 0.566318 BFGS: 368 16:40:14 9.243081 0.562509 BFGS: 369 16:40:14 9.158998 0.558716 BFGS: 370 16:40:14 9.075482 0.554942 BFGS: 371 16:40:14 8.992531 0.551184 BFGS: 372 16:40:14 8.910142 0.547444 BFGS: 373 16:40:14 8.828313 0.543721 BFGS: 374 16:40:14 8.747040 0.540016 BFGS: 375 16:40:14 8.666321 0.536327 BFGS: 376 16:40:14 8.586154 0.532655 BFGS: 377 16:40:14 8.506536 0.529000 BFGS: 378 16:40:14 8.427465 0.525362 BFGS: 379 16:40:14 8.348938 0.521740 BFGS: 380 16:40:14 8.270953 0.518135 BFGS: 381 16:40:14 8.193507 0.514546 BFGS: 382 16:40:14 8.116597 0.510973 BFGS: 383 16:40:14 8.040222 0.507417 BFGS: 384 16:40:14 7.964379 0.503877 BFGS: 385 16:40:14 7.889066 0.500353 BFGS: 386 16:40:14 7.814279 0.496845 BFGS: 387 16:40:14 7.740017 0.493353 BFGS: 388 16:40:15 7.666278 0.489876 BFGS: 389 16:40:15 7.593058 0.486416 BFGS: 390 16:40:15 7.520356 0.482971 BFGS: 391 16:40:15 7.448170 0.479541 BFGS: 392 16:40:15 7.376496 0.476127 BFGS: 393 16:40:15 7.305333 0.472728 BFGS: 394 16:40:15 7.234678 0.469344 BFGS: 395 16:40:15 7.164530 0.465976 BFGS: 396 16:40:15 7.094885 0.462623 BFGS: 397 16:40:15 7.025742 0.459285 BFGS: 398 16:40:15 6.957098 0.455961 BFGS: 399 16:40:15 6.888952 0.452653 BFGS: 400 16:40:15 6.821300 0.449359 BFGS: 401 16:40:15 6.754141 0.446080 BFGS: 402 16:40:15 6.687472 0.442816 BFGS: 403 16:40:15 6.621292 0.439566 BFGS: 404 16:40:15 6.555598 0.436330 BFGS: 405 16:40:15 6.490388 0.433109 BFGS: 406 16:40:15 6.425660 0.429903 BFGS: 407 16:40:15 6.361411 0.426710 BFGS: 408 16:40:15 6.297640 0.423532 BFGS: 409 16:40:15 6.234345 0.420367 BFGS: 410 16:40:15 6.171523 0.417217 BFGS: 411 16:40:15 6.109172 0.414080 BFGS: 412 16:40:15 6.047291 0.410957 BFGS: 413 16:40:15 5.985877 0.407848 BFGS: 414 16:40:15 5.924928 0.404753 BFGS: 415 16:40:15 5.864441 0.401671 BFGS: 416 16:40:15 5.804416 0.398603 BFGS: 417 16:40:15 5.744851 0.395548 BFGS: 418 16:40:15 5.685742 0.392507 BFGS: 419 16:40:15 5.627088 0.389479 BFGS: 420 16:40:15 5.568887 0.386464 BFGS: 421 16:40:15 5.511137 0.383463 BFGS: 422 16:40:15 5.453836 0.380474 BFGS: 423 16:40:15 5.396983 0.377498 BFGS: 424 16:40:15 5.340575 0.374536 BFGS: 425 16:40:15 5.284610 0.371586 BFGS: 426 16:40:15 5.229086 0.368649 BFGS: 427 16:40:15 5.174002 0.365725 BFGS: 428 16:40:16 5.119355 0.362813 BFGS: 429 16:40:16 5.065144 0.359915 BFGS: 430 16:40:16 5.011367 0.357028 BFGS: 431 16:40:16 4.958022 0.354154 BFGS: 432 16:40:16 4.905107 0.351293 BFGS: 433 16:40:16 4.852620 0.348444 BFGS: 434 16:40:16 4.800559 0.345607 BFGS: 435 16:40:16 4.748923 0.342782 BFGS: 436 16:40:16 4.697709 0.339970 BFGS: 437 16:40:16 4.646917 0.337169 BFGS: 438 16:40:16 4.596543 0.334381 BFGS: 439 16:40:16 4.546587 0.331604 BFGS: 440 16:40:16 4.497047 0.328840 BFGS: 441 16:40:16 4.447920 0.326087 BFGS: 442 16:40:16 4.399205 0.323346 BFGS: 443 16:40:16 4.350900 0.320617 BFGS: 444 16:40:16 4.303004 0.317899 BFGS: 445 16:40:16 4.255514 0.315193 BFGS: 446 16:40:16 4.208429 0.312498 BFGS: 447 16:40:16 4.161748 0.309815 BFGS: 448 16:40:16 4.115468 0.307144 BFGS: 449 16:40:16 4.069588 0.304483 BFGS: 450 16:40:16 4.024107 0.301834 BFGS: 451 16:40:16 3.979022 0.299196 BFGS: 452 16:40:16 3.934331 0.296570 BFGS: 453 16:40:16 3.890034 0.293954 BFGS: 454 16:40:16 3.846128 0.291349 BFGS: 455 16:40:16 3.802612 0.288756 BFGS: 456 16:40:16 3.759485 0.286173 BFGS: 457 16:40:16 3.716744 0.283601 BFGS: 458 16:40:16 3.674387 0.281040 BFGS: 459 16:40:16 3.632415 0.278490 BFGS: 460 16:40:16 3.590824 0.275951 BFGS: 461 16:40:16 3.549613 0.273422 BFGS: 462 16:40:16 3.508780 0.270904 BFGS: 463 16:40:16 3.468325 0.268396 BFGS: 464 16:40:16 3.428245 0.265899 BFGS: 465 16:40:16 3.388538 0.263412 BFGS: 466 16:40:16 3.349204 0.260936 BFGS: 467 16:40:16 3.310241 0.258470 BFGS: 468 16:40:16 3.271647 0.256014 BFGS: 469 16:40:16 3.233420 0.253568 BFGS: 470 16:40:17 3.195560 0.251133 BFGS: 471 16:40:17 3.158064 0.248707 BFGS: 472 16:40:17 3.120931 0.246292 BFGS: 473 16:40:17 3.084160 0.243887 BFGS: 474 16:40:17 3.047749 0.241492 BFGS: 475 16:40:17 3.011696 0.239106 BFGS: 476 16:40:17 2.976000 0.236731 BFGS: 477 16:40:17 2.940661 0.234365 BFGS: 478 16:40:17 2.905675 0.232009 BFGS: 479 16:40:17 2.871042 0.229663 BFGS: 480 16:40:17 2.836760 0.227327 BFGS: 481 16:40:17 2.802828 0.225000 BFGS: 482 16:40:17 2.769245 0.222682 BFGS: 483 16:40:17 2.736008 0.220374 BFGS: 484 16:40:17 2.703117 0.218076 BFGS: 485 16:40:17 2.670570 0.215787 BFGS: 486 16:40:17 2.638366 0.213507 BFGS: 487 16:40:17 2.606503 0.211237 BFGS: 488 16:40:17 2.574980 0.208976 BFGS: 489 16:40:17 2.543795 0.206725 BFGS: 490 16:40:17 2.512947 0.204482 BFGS: 491 16:40:17 2.482436 0.202249 BFGS: 492 16:40:17 2.452258 0.200024 BFGS: 493 16:40:17 2.422414 0.197809 BFGS: 494 16:40:17 2.392879 0.195934 BFGS: 495 16:40:17 2.363624 0.194099 BFGS: 496 16:40:17 2.334646 0.192276 BFGS: 497 16:40:17 2.305941 0.190466 BFGS: 498 16:40:17 2.277505 0.188669 BFGS: 499 16:40:17 2.249335 0.186937 BFGS: 500 16:40:17 2.221396 0.185509 BFGS: 501 16:40:17 2.193671 0.184086 BFGS: 502 16:40:17 2.166158 0.182669 BFGS: 503 16:40:17 2.138858 0.181258 BFGS: 504 16:40:17 2.111769 0.179852 BFGS: 505 16:40:17 2.084890 0.178452 BFGS: 506 16:40:17 2.058220 0.177057 BFGS: 507 16:40:17 2.031759 0.175668 BFGS: 508 16:40:17 2.005507 0.174284 BFGS: 509 16:40:17 1.979461 0.172906 BFGS: 510 16:40:17 1.953621 0.171533 BFGS: 511 16:40:17 1.927987 0.170165 BFGS: 512 16:40:18 1.902557 0.168803 BFGS: 513 16:40:18 1.877331 0.167446 BFGS: 514 16:40:18 1.852308 0.166095 BFGS: 515 16:40:18 1.827488 0.164748 BFGS: 516 16:40:18 1.802868 0.163407 BFGS: 517 16:40:18 1.778450 0.162072 BFGS: 518 16:40:18 1.754231 0.160741 BFGS: 519 16:40:18 1.730211 0.159416 BFGS: 520 16:40:18 1.706389 0.158095 BFGS: 521 16:40:18 1.682765 0.156780 BFGS: 522 16:40:18 1.659338 0.155470 BFGS: 523 16:40:18 1.636107 0.154165 BFGS: 524 16:40:18 1.613071 0.152866 BFGS: 525 16:40:18 1.590229 0.151571 BFGS: 526 16:40:18 1.567581 0.150281 BFGS: 527 16:40:18 1.545126 0.148996 BFGS: 528 16:40:18 1.522863 0.147716 BFGS: 529 16:40:18 1.500792 0.146442 BFGS: 530 16:40:18 1.478911 0.145172 BFGS: 531 16:40:18 1.457220 0.143907 BFGS: 532 16:40:18 1.435719 0.142646 BFGS: 533 16:40:18 1.414406 0.141391 BFGS: 534 16:40:18 1.393281 0.140140 BFGS: 535 16:40:18 1.372342 0.138895 BFGS: 536 16:40:18 1.351591 0.137654 BFGS: 537 16:40:18 1.331025 0.136417 BFGS: 538 16:40:18 1.310643 0.135186 BFGS: 539 16:40:18 1.290446 0.133959 BFGS: 540 16:40:18 1.270433 0.132737 BFGS: 541 16:40:18 1.250602 0.131520 BFGS: 542 16:40:18 1.230954 0.130307 BFGS: 543 16:40:18 1.211486 0.129099 BFGS: 544 16:40:18 1.192200 0.127895 BFGS: 545 16:40:18 1.173094 0.126696 BFGS: 546 16:40:18 1.154167 0.125502 BFGS: 547 16:40:18 1.135418 0.124312 BFGS: 548 16:40:18 1.116848 0.123126 BFGS: 549 16:40:18 1.098455 0.121945 BFGS: 550 16:40:18 1.080238 0.120769 BFGS: 551 16:40:18 1.062198 0.119597 BFGS: 552 16:40:18 1.044333 0.118429 BFGS: 553 16:40:18 1.026643 0.117266 BFGS: 554 16:40:18 1.009126 0.116108 BFGS: 555 16:40:18 0.991783 0.114953 BFGS: 556 16:40:19 0.974613 0.113803 BFGS: 557 16:40:19 0.957614 0.112657 BFGS: 558 16:40:19 0.940787 0.111516 BFGS: 559 16:40:19 0.924131 0.110379 BFGS: 560 16:40:19 0.907645 0.109246 BFGS: 561 16:40:19 0.891328 0.108117 BFGS: 562 16:40:19 0.875180 0.106993 BFGS: 563 16:40:19 0.859201 0.105873 BFGS: 564 16:40:19 0.843389 0.104757 BFGS: 565 16:40:19 0.827744 0.103645 BFGS: 566 16:40:19 0.812265 0.102537 BFGS: 567 16:40:19 0.796952 0.101433 BFGS: 568 16:40:19 0.781804 0.100334 BFGS: 569 16:40:19 0.766821 0.099239 BFGS: 570 16:40:19 0.752001 0.098147 BFGS: 571 16:40:19 0.737345 0.097060 BFGS: 572 16:40:19 0.722852 0.095977 BFGS: 573 16:40:19 0.708520 0.094898 BFGS: 574 16:40:19 0.694350 0.093822 BFGS: 575 16:40:19 0.680341 0.092751 BFGS: 576 16:40:19 0.666492 0.091684 BFGS: 577 16:40:19 0.652803 0.090620 BFGS: 578 16:40:19 0.639273 0.089561 BFGS: 579 16:40:19 0.625901 0.088505 BFGS: 580 16:40:19 0.612688 0.087454 BFGS: 581 16:40:19 0.599631 0.086406 BFGS: 582 16:40:19 0.586732 0.085362 BFGS: 583 16:40:19 0.573989 0.084322 BFGS: 584 16:40:19 0.561401 0.083286 BFGS: 585 16:40:19 0.548968 0.082253 BFGS: 586 16:40:19 0.536690 0.081225 BFGS: 587 16:40:19 0.524566 0.080200 BFGS: 588 16:40:19 0.512596 0.079179 BFGS: 589 16:40:19 0.500778 0.078161 BFGS: 590 16:40:19 0.489112 0.077147 BFGS: 591 16:40:19 0.477598 0.076137 BFGS: 592 16:40:19 0.466236 0.075131 BFGS: 593 16:40:19 0.455024 0.074128 BFGS: 594 16:40:19 0.443962 0.073129 BFGS: 595 16:40:19 0.433049 0.072134 BFGS: 596 16:40:19 0.422286 0.071142 BFGS: 597 16:40:19 0.411671 0.070154 BFGS: 598 16:40:19 0.401204 0.069169 BFGS: 599 16:40:19 0.390884 0.068188 BFGS: 600 16:40:19 0.380711 0.067211 BFGS: 601 16:40:20 0.370685 0.066237 BFGS: 602 16:40:20 0.360804 0.065266 BFGS: 603 16:40:20 0.351069 0.064300 BFGS: 604 16:40:20 0.341479 0.063336 BFGS: 605 16:40:20 0.332032 0.062376 BFGS: 606 16:40:20 0.322730 0.061420 BFGS: 607 16:40:20 0.313571 0.060466 BFGS: 608 16:40:20 0.304554 0.059517 BFGS: 609 16:40:20 0.295680 0.058571 BFGS: 610 16:40:20 0.286947 0.057628 BFGS: 611 16:40:20 0.278356 0.056688 BFGS: 612 16:40:20 0.269905 0.055752 BFGS: 613 16:40:20 0.261595 0.054819 BFGS: 614 16:40:20 0.253424 0.053890 BFGS: 615 16:40:20 0.245393 0.052964 BFGS: 616 16:40:20 0.237500 0.052041 BFGS: 617 16:40:20 0.229745 0.051121 BFGS: 618 16:40:20 0.222129 0.050205 BFGS: 619 16:40:20 0.214649 0.049292 BFGS: 620 16:40:20 0.207307 0.048383 BFGS: 621 16:40:20 0.200100 0.047476 BFGS: 622 16:40:20 0.193030 0.046573 BFGS: 623 16:40:20 0.186094 0.045673 BFGS: 624 16:40:20 0.179294 0.044776 BFGS: 625 16:40:20 0.172628 0.043882 BFGS: 626 16:40:20 0.166096 0.042992 BFGS: 627 16:40:20 0.159698 0.042104 BFGS: 628 16:40:20 0.153433 0.041220 BFGS: 629 16:40:20 0.147300 0.040339 BFGS: 630 16:40:20 0.141299 0.039461 BFGS: 631 16:40:20 0.135430 0.038586 BFGS: 632 16:40:20 0.129692 0.037714 BFGS: 633 16:40:20 0.124085 0.036845 BFGS: 634 16:40:20 0.118608 0.035980 BFGS: 635 16:40:20 0.113260 0.035117 BFGS: 636 16:40:20 0.108043 0.034257 BFGS: 637 16:40:20 0.102954 0.033401 BFGS: 638 16:40:20 0.097993 0.032547 BFGS: 639 16:40:20 0.093161 0.031696 BFGS: 640 16:40:20 0.088456 0.030849 BFGS: 641 16:40:20 0.083879 0.030004 BFGS: 642 16:40:20 0.079428 0.029162 BFGS: 643 16:40:20 0.075103 0.028323 BFGS: 644 16:40:20 0.070904 0.027487 BFGS: 645 16:40:20 0.066831 0.026654 BFGS: 646 16:40:21 0.062883 0.025824 BFGS: 647 16:40:21 0.059059 0.024997 BFGS: 648 16:40:21 0.055359 0.024173 BFGS: 649 16:40:21 0.051783 0.023351 BFGS: 650 16:40:21 0.048331 0.022533 BFGS: 651 16:40:21 0.045001 0.021717 BFGS: 652 16:40:21 0.041793 0.020904 BFGS: 653 16:40:21 0.038708 0.020094 BFGS: 654 16:40:21 0.035744 0.019287 BFGS: 655 16:40:21 0.032902 0.018482 BFGS: 656 16:40:21 0.030180 0.017681 BFGS: 657 16:40:21 0.027579 0.016882 BFGS: 658 16:40:21 0.025098 0.016085 BFGS: 659 16:40:21 0.022736 0.015292 BFGS: 660 16:40:21 0.020493 0.014501 BFGS: 661 16:40:21 0.018370 0.013713 BFGS: 662 16:40:21 0.016364 0.012928 BFGS: 663 16:40:21 0.014477 0.012145 BFGS: 664 16:40:21 0.012707 0.011365 BFGS: 665 16:40:21 0.011054 0.010588 BFGS: 666 16:40:21 0.009518 0.009814 BFGS: 667 16:40:21 0.008098 0.009042 BFGS: 668 16:40:21 0.006795 0.008273 BFGS: 669 16:40:21 0.005607 0.007506 BFGS: 670 16:40:21 0.004534 0.006742 BFGS: 671 16:40:21 0.003576 0.005981 BFGS: 672 16:40:21 0.002732 0.005222 BFGS: 673 16:40:21 0.002003 0.004466 BFGS: 674 16:40:21 0.001387 0.003712 BFGS: 675 16:40:21 0.000885 0.002961 BFGS: 676 16:40:21 0.000495 0.002212 BFGS: 677 16:40:21 0.000218 0.001467 BFGS: 678 16:40:21 0.000053 0.000723 BFGS: 679 16:40:21 0.000000 0.000002 BFGS: 680 16:40:21 0.000000 0.000000 Minimization converged after 680 steps. Maximum force component: 1.2207549527547989e-10 eV/Angstrom Maximum stress component: 2.1614527409957422e-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([[20.781822781944715, -4.966222440952245e-36, 0.0], [5.565092957536455e-36, 20.781822781944715, 0.0], [0.0, 0.0, 20.781822781944715]]) forces = [[ 1.22075495e-10 1.22075495e-10 1.22075495e-10] [-1.22075495e-10 -1.22075495e-10 1.22075495e-10] [-1.22075495e-10 1.22075495e-10 -1.22075495e-10] [ 1.22075495e-10 -1.22075495e-10 -1.22075495e-10] [ 1.22075495e-10 1.22075495e-10 1.22075495e-10] [-1.22075495e-10 -1.22075495e-10 1.22075495e-10] [-1.22075495e-10 1.22075495e-10 -1.22075495e-10] [ 1.22075495e-10 -1.22075495e-10 -1.22075495e-10] [-1.22075495e-10 -1.22075495e-10 -1.22075495e-10] [ 1.22075495e-10 1.22075495e-10 -1.22075495e-10] [ 1.22075495e-10 -1.22075495e-10 1.22075495e-10] [-1.22075495e-10 1.22075495e-10 1.22075495e-10] [-1.22075495e-10 -1.22075495e-10 -1.22075495e-10] [ 1.22075495e-10 1.22075495e-10 -1.22075495e-10] [ 1.22075495e-10 -1.22075495e-10 1.22075495e-10] [-1.22075495e-10 1.22075495e-10 1.22075495e-10]] stress = [-2.16145274e-11 -2.16145274e-11 -2.16145274e-11 0.00000000e+00 0.00000000e+00 4.43654789e-64] 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