element(s): ['C'] 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: ['4.4773', '0.15607601'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.15607601 0.15607601 0.15607601]] spacegroup = 206 cell = [[4.4773, 0, 0], [0, 4.4773, 0], [0, 0, 4.4773]] ========================================= Step Time Energy fmax BFGS: 0 15:36:01 2078.411348 200.623712 BFGS: 1 15:36:01 1998.879692 189.739237 BFGS: 2 15:36:01 1971.685889 186.325158 BFGS: 3 15:36:01 1944.328152 182.896610 BFGS: 4 15:36:01 1917.361992 179.527393 BFGS: 5 15:36:01 1890.871121 176.228700 BFGS: 6 15:36:01 1864.861226 173.002787 BFGS: 7 15:36:01 1839.325419 169.858428 BFGS: 8 15:36:01 1814.263055 166.782945 BFGS: 9 15:36:01 1789.655335 163.773260 BFGS: 10 15:36:01 1765.490557 160.827301 BFGS: 11 15:36:01 1741.758792 157.945791 BFGS: 12 15:36:01 1718.449744 155.135421 BFGS: 13 15:36:01 1695.554818 152.383683 BFGS: 14 15:36:01 1673.064457 149.688880 BFGS: 15 15:36:01 1650.969994 147.049455 BFGS: 16 15:36:01 1629.263173 144.463922 BFGS: 17 15:36:01 1607.936014 141.930848 BFGS: 18 15:36:01 1586.980768 139.448850 BFGS: 19 15:36:01 1566.389896 137.016584 BFGS: 20 15:36:01 1546.156059 134.632753 BFGS: 21 15:36:01 1526.271807 132.303301 BFGS: 22 15:36:01 1506.731013 130.025561 BFGS: 23 15:36:01 1487.526968 127.795651 BFGS: 24 15:36:01 1468.652367 125.623429 BFGS: 25 15:36:01 1450.103708 123.496633 BFGS: 26 15:36:01 1431.871137 121.411435 BFGS: 27 15:36:01 1413.946322 119.366494 BFGS: 28 15:36:01 1396.321922 117.370280 BFGS: 29 15:36:01 1378.991667 115.427223 BFGS: 30 15:36:01 1361.953516 113.521898 BFGS: 31 15:36:01 1345.198276 111.652897 BFGS: 32 15:36:01 1328.718899 109.819098 BFGS: 33 15:36:01 1312.509388 108.019525 BFGS: 34 15:36:01 1296.564307 106.253284 BFGS: 35 15:36:01 1280.878554 104.519532 BFGS: 36 15:36:01 1265.447243 102.817463 BFGS: 37 15:36:01 1250.265658 101.146300 BFGS: 38 15:36:01 1235.329087 99.509853 BFGS: 39 15:36:01 1220.631035 97.909522 BFGS: 40 15:36:01 1206.166029 96.339493 BFGS: 41 15:36:01 1191.929912 94.806845 BFGS: 42 15:36:01 1177.920035 93.308453 BFGS: 43 15:36:01 1164.130897 91.841091 BFGS: 44 15:36:01 1150.558113 90.399656 BFGS: 45 15:36:01 1137.197314 88.983469 BFGS: 46 15:36:01 1124.044468 87.591901 BFGS: 47 15:36:01 1111.095770 86.224355 BFGS: 48 15:36:01 1098.347580 84.880260 BFGS: 49 15:36:01 1085.796384 83.559066 BFGS: 50 15:36:01 1073.438778 82.260243 BFGS: 51 15:36:01 1061.271448 80.983274 BFGS: 52 15:36:01 1049.290689 79.739353 BFGS: 53 15:36:01 1037.492174 78.536852 BFGS: 54 15:36:01 1025.876620 77.355288 BFGS: 55 15:36:01 1014.438519 76.193865 BFGS: 56 15:36:01 1003.173179 75.057064 BFGS: 57 15:36:01 992.077467 73.946561 BFGS: 58 15:36:01 981.150049 72.855002 BFGS: 59 15:36:01 970.386325 71.781669 BFGS: 60 15:36:01 959.782381 70.726013 BFGS: 61 15:36:01 949.334767 69.689295 BFGS: 62 15:36:01 939.037995 68.695101 BFGS: 63 15:36:01 928.893384 67.720816 BFGS: 64 15:36:01 918.897620 66.762854 BFGS: 65 15:36:01 909.046458 65.820642 BFGS: 66 15:36:01 899.336328 64.893692 BFGS: 67 15:36:01 889.764127 63.981573 BFGS: 68 15:36:01 880.327084 63.083895 BFGS: 69 15:36:01 871.022664 62.200300 BFGS: 70 15:36:01 861.848512 61.330456 BFGS: 71 15:36:01 852.802405 60.474044 BFGS: 72 15:36:01 843.882226 59.630765 BFGS: 73 15:36:02 835.085944 58.800329 BFGS: 74 15:36:02 826.411600 57.982459 BFGS: 75 15:36:02 817.857295 57.176886 BFGS: 76 15:36:02 809.420777 56.390522 BFGS: 77 15:36:02 801.099184 55.618048 BFGS: 78 15:36:02 792.890404 54.864829 BFGS: 79 15:36:02 784.793429 54.129413 BFGS: 80 15:36:02 776.807304 53.414771 BFGS: 81 15:36:02 768.927570 52.719797 BFGS: 82 15:36:02 761.151750 52.035308 BFGS: 83 15:36:02 753.477801 51.361032 BFGS: 84 15:36:02 745.903849 50.696719 BFGS: 85 15:36:02 738.428148 50.042136 BFGS: 86 15:36:02 731.049057 49.397065 BFGS: 87 15:36:02 723.764821 48.766174 BFGS: 88 15:36:02 716.572638 48.148213 BFGS: 89 15:36:02 709.470761 47.539032 BFGS: 90 15:36:02 702.457943 46.938461 BFGS: 91 15:36:02 695.532950 46.346333 BFGS: 92 15:36:02 688.694565 45.762483 BFGS: 93 15:36:02 681.941592 45.186751 BFGS: 94 15:36:02 675.272854 44.618981 BFGS: 95 15:36:02 668.687193 44.059019 BFGS: 96 15:36:02 662.183471 43.506714 BFGS: 97 15:36:02 655.760573 42.961919 BFGS: 98 15:36:02 649.417400 42.424492 BFGS: 99 15:36:02 643.152878 41.894293 BFGS: 100 15:36:02 636.965947 41.371184 BFGS: 101 15:36:02 630.855573 40.855031 BFGS: 102 15:36:02 624.820735 40.345705 BFGS: 103 15:36:02 618.860436 39.843076 BFGS: 104 15:36:02 612.973694 39.347022 BFGS: 105 15:36:02 607.159548 38.857420 BFGS: 106 15:36:02 601.417051 38.374150 BFGS: 107 15:36:02 595.745278 37.897097 BFGS: 108 15:36:02 590.142448 37.438014 BFGS: 109 15:36:02 584.606343 36.984932 BFGS: 110 15:36:02 579.136165 36.537607 BFGS: 111 15:36:02 573.731008 36.098458 BFGS: 112 15:36:02 568.389349 35.666209 BFGS: 113 15:36:02 563.110258 35.239355 BFGS: 114 15:36:02 557.893042 34.817806 BFGS: 115 15:36:02 552.737006 34.401477 BFGS: 116 15:36:02 547.641451 33.990282 BFGS: 117 15:36:02 542.605681 33.584134 BFGS: 118 15:36:02 537.629003 33.182950 BFGS: 119 15:36:02 532.710727 32.786646 BFGS: 120 15:36:02 527.850141 32.395849 BFGS: 121 15:36:02 523.046298 32.010293 BFGS: 122 15:36:02 518.298434 31.629348 BFGS: 123 15:36:02 513.605922 31.252939 BFGS: 124 15:36:02 508.968140 30.880992 BFGS: 125 15:36:02 504.384468 30.513434 BFGS: 126 15:36:02 499.854293 30.150195 BFGS: 127 15:36:02 495.376991 29.792522 BFGS: 128 15:36:02 490.951347 29.445115 BFGS: 129 15:36:02 486.576869 29.101809 BFGS: 130 15:36:02 482.252894 28.762528 BFGS: 131 15:36:02 477.978779 28.427201 BFGS: 132 15:36:02 473.753901 28.095759 BFGS: 133 15:36:02 469.577472 27.774001 BFGS: 134 15:36:02 465.447915 27.468247 BFGS: 135 15:36:02 461.365237 27.166221 BFGS: 136 15:36:02 457.328601 26.867832 BFGS: 137 15:36:02 453.337225 26.573000 BFGS: 138 15:36:02 449.390375 26.281645 BFGS: 139 15:36:02 445.487361 25.993695 BFGS: 140 15:36:02 441.627527 25.709080 BFGS: 141 15:36:02 437.810250 25.427734 BFGS: 142 15:36:02 434.034935 25.149593 BFGS: 143 15:36:02 430.301013 24.874597 BFGS: 144 15:36:02 426.607345 24.613105 BFGS: 145 15:36:02 422.952343 24.357927 BFGS: 146 15:36:02 419.335518 24.105657 BFGS: 147 15:36:02 415.756340 23.856239 BFGS: 148 15:36:02 412.214300 23.609619 BFGS: 149 15:36:02 408.708910 23.365747 BFGS: 150 15:36:02 405.239699 23.124573 BFGS: 151 15:36:02 401.806212 22.886049 BFGS: 152 15:36:02 398.408007 22.650129 BFGS: 153 15:36:02 395.044658 22.416769 BFGS: 154 15:36:02 391.715749 22.185926 BFGS: 155 15:36:02 388.420876 21.957557 BFGS: 156 15:36:02 385.159645 21.731623 BFGS: 157 15:36:02 381.931673 21.508083 BFGS: 158 15:36:02 378.736584 21.286898 BFGS: 159 15:36:02 375.574013 21.068032 BFGS: 160 15:36:02 372.443602 20.851447 BFGS: 161 15:36:02 369.344999 20.637109 BFGS: 162 15:36:02 366.277861 20.424981 BFGS: 163 15:36:02 363.241851 20.215031 BFGS: 164 15:36:02 360.236640 20.007224 BFGS: 165 15:36:02 357.261904 19.801529 BFGS: 166 15:36:02 354.317325 19.597913 BFGS: 167 15:36:02 351.402589 19.396346 BFGS: 168 15:36:02 348.517392 19.196797 BFGS: 169 15:36:02 345.661431 18.999236 BFGS: 170 15:36:02 342.834410 18.803634 BFGS: 171 15:36:02 340.036037 18.609963 BFGS: 172 15:36:02 337.266027 18.418194 BFGS: 173 15:36:02 334.524097 18.228300 BFGS: 174 15:36:02 331.809879 18.043565 BFGS: 175 15:36:02 329.122276 17.866437 BFGS: 176 15:36:02 326.461038 17.691073 BFGS: 177 15:36:02 323.825864 17.517445 BFGS: 178 15:36:02 321.216466 17.345524 BFGS: 179 15:36:02 318.632561 17.175285 BFGS: 180 15:36:03 316.073873 17.006702 BFGS: 181 15:36:03 313.540134 16.839749 BFGS: 182 15:36:03 311.031082 16.674402 BFGS: 183 15:36:03 308.546459 16.510637 BFGS: 184 15:36:03 306.086016 16.348430 BFGS: 185 15:36:03 303.649505 16.187760 BFGS: 186 15:36:03 301.236688 16.028603 BFGS: 187 15:36:03 298.847327 15.870938 BFGS: 188 15:36:03 296.481191 15.714744 BFGS: 189 15:36:03 294.138054 15.560000 BFGS: 190 15:36:03 291.817693 15.406686 BFGS: 191 15:36:03 289.519888 15.254782 BFGS: 192 15:36:03 287.244426 15.104268 BFGS: 193 15:36:03 284.991094 14.955126 BFGS: 194 15:36:03 282.759670 14.808065 BFGS: 195 15:36:03 280.549612 14.664402 BFGS: 196 15:36:03 278.360472 14.522028 BFGS: 197 15:36:03 276.192068 14.380927 BFGS: 198 15:36:03 274.044219 14.241082 BFGS: 199 15:36:03 271.916746 14.102477 BFGS: 200 15:36:03 269.809472 13.965097 BFGS: 201 15:36:03 267.722224 13.828927 BFGS: 202 15:36:03 265.654827 13.693951 BFGS: 203 15:36:03 263.607112 13.560154 BFGS: 204 15:36:03 261.578909 13.427521 BFGS: 205 15:36:03 259.569672 13.301264 BFGS: 206 15:36:03 257.579329 13.179933 BFGS: 207 15:36:03 255.607229 13.061401 BFGS: 208 15:36:03 253.653178 12.943949 BFGS: 209 15:36:03 251.716973 12.827560 BFGS: 210 15:36:03 249.798417 12.712219 BFGS: 211 15:36:03 247.897319 12.597909 BFGS: 212 15:36:03 246.013493 12.484613 BFGS: 213 15:36:03 244.146759 12.372319 BFGS: 214 15:36:03 242.296941 12.261010 BFGS: 215 15:36:03 240.463865 12.150672 BFGS: 216 15:36:03 238.647366 12.041292 BFGS: 217 15:36:03 236.847279 11.932855 BFGS: 218 15:36:03 235.063444 11.825350 BFGS: 219 15:36:03 233.295705 11.718762 BFGS: 220 15:36:03 231.543908 11.613080 BFGS: 221 15:36:03 229.807903 11.508291 BFGS: 222 15:36:03 228.087544 11.404383 BFGS: 223 15:36:03 226.382687 11.301345 BFGS: 224 15:36:03 224.693190 11.199165 BFGS: 225 15:36:03 223.018915 11.097831 BFGS: 226 15:36:03 221.359725 10.997334 BFGS: 227 15:36:03 219.715488 10.897661 BFGS: 228 15:36:03 218.086071 10.798804 BFGS: 229 15:36:03 216.471346 10.700750 BFGS: 230 15:36:03 214.871186 10.603491 BFGS: 231 15:36:03 213.285466 10.507017 BFGS: 232 15:36:03 211.713919 10.414381 BFGS: 233 15:36:03 210.156175 10.324287 BFGS: 234 15:36:03 208.612212 10.234945 BFGS: 235 15:36:03 207.081894 10.146344 BFGS: 236 15:36:03 205.565086 10.058472 BFGS: 237 15:36:03 204.061658 9.971321 BFGS: 238 15:36:03 202.571481 9.884880 BFGS: 239 15:36:03 201.094430 9.799139 BFGS: 240 15:36:03 199.630383 9.714090 BFGS: 241 15:36:03 198.179220 9.629722 BFGS: 242 15:36:03 196.740823 9.546027 BFGS: 243 15:36:03 195.315078 9.462996 BFGS: 244 15:36:03 193.901872 9.380621 BFGS: 245 15:36:03 192.501095 9.298893 BFGS: 246 15:36:03 191.112638 9.217804 BFGS: 247 15:36:03 189.736394 9.137346 BFGS: 248 15:36:03 188.372259 9.057511 BFGS: 249 15:36:03 187.020131 8.978292 BFGS: 250 15:36:03 185.679908 8.899680 BFGS: 251 15:36:03 184.351492 8.821669 BFGS: 252 15:36:03 183.034785 8.744251 BFGS: 253 15:36:03 181.729690 8.667420 BFGS: 254 15:36:03 180.436114 8.591168 BFGS: 255 15:36:03 179.153964 8.515488 BFGS: 256 15:36:03 177.883148 8.440375 BFGS: 257 15:36:03 176.623577 8.365820 BFGS: 258 15:36:03 175.375161 8.291818 BFGS: 259 15:36:03 174.137813 8.218363 BFGS: 260 15:36:03 172.911447 8.145448 BFGS: 261 15:36:03 171.695978 8.073067 BFGS: 262 15:36:03 170.491322 8.001214 BFGS: 263 15:36:03 169.297398 7.929884 BFGS: 264 15:36:03 168.114123 7.859070 BFGS: 265 15:36:03 166.941417 7.788766 BFGS: 266 15:36:03 165.779201 7.718968 BFGS: 267 15:36:03 164.627397 7.649670 BFGS: 268 15:36:03 163.485928 7.580866 BFGS: 269 15:36:03 162.354718 7.512551 BFGS: 270 15:36:03 161.233691 7.444719 BFGS: 271 15:36:03 160.122774 7.377366 BFGS: 272 15:36:03 159.021892 7.310487 BFGS: 273 15:36:03 157.930974 7.244076 BFGS: 274 15:36:03 156.849948 7.178129 BFGS: 275 15:36:03 155.778744 7.112640 BFGS: 276 15:36:03 154.717291 7.047605 BFGS: 277 15:36:03 153.665521 6.983020 BFGS: 278 15:36:03 152.623366 6.918880 BFGS: 279 15:36:03 151.590758 6.855179 BFGS: 280 15:36:03 150.567631 6.791914 BFGS: 281 15:36:03 149.553918 6.729080 BFGS: 282 15:36:03 148.549556 6.666674 BFGS: 283 15:36:03 147.554390 6.606884 BFGS: 284 15:36:03 146.567805 6.549373 BFGS: 285 15:36:03 145.589584 6.492815 BFGS: 286 15:36:03 144.619513 6.438088 BFGS: 287 15:36:03 143.657522 6.385972 BFGS: 288 15:36:03 142.702990 6.337337 BFGS: 289 15:36:03 141.755771 6.289041 BFGS: 290 15:36:03 140.815813 6.241081 BFGS: 291 15:36:03 139.883060 6.193452 BFGS: 292 15:36:03 138.957461 6.146150 BFGS: 293 15:36:03 138.038963 6.099174 BFGS: 294 15:36:03 137.127514 6.052519 BFGS: 295 15:36:03 136.223065 6.006181 BFGS: 296 15:36:03 135.325461 5.961795 BFGS: 297 15:36:04 134.434537 5.918032 BFGS: 298 15:36:04 133.550022 5.878009 BFGS: 299 15:36:04 132.671411 5.838704 BFGS: 300 15:36:04 131.798646 5.799666 BFGS: 301 15:36:04 130.931686 5.760893 BFGS: 302 15:36:04 130.070489 5.722381 BFGS: 303 15:36:04 129.215016 5.684128 BFGS: 304 15:36:04 128.365228 5.646131 BFGS: 305 15:36:04 127.521085 5.608389 BFGS: 306 15:36:04 126.682548 5.570898 BFGS: 307 15:36:04 125.849581 5.533655 BFGS: 308 15:36:04 125.022143 5.496659 BFGS: 309 15:36:04 124.200200 5.459907 BFGS: 310 15:36:04 123.383712 5.423396 BFGS: 311 15:36:04 122.572645 5.387124 BFGS: 312 15:36:04 121.766961 5.351089 BFGS: 313 15:36:04 120.966625 5.315289 BFGS: 314 15:36:04 120.171602 5.279720 BFGS: 315 15:36:04 119.381856 5.244382 BFGS: 316 15:36:04 118.597354 5.209271 BFGS: 317 15:36:04 117.818059 5.174385 BFGS: 318 15:36:04 117.043940 5.139723 BFGS: 319 15:36:04 116.274962 5.105282 BFGS: 320 15:36:04 115.511092 5.071061 BFGS: 321 15:36:04 114.752297 5.037056 BFGS: 322 15:36:04 113.998545 5.003266 BFGS: 323 15:36:04 113.249787 4.970301 BFGS: 324 15:36:04 112.505802 4.938724 BFGS: 325 15:36:04 111.766510 4.907348 BFGS: 326 15:36:04 111.031879 4.876169 BFGS: 327 15:36:04 110.301881 4.845187 BFGS: 328 15:36:04 109.576485 4.814399 BFGS: 329 15:36:04 108.855663 4.783803 BFGS: 330 15:36:04 108.139385 4.753398 BFGS: 331 15:36:04 107.427622 4.723182 BFGS: 332 15:36:04 106.720346 4.693154 BFGS: 333 15:36:04 106.017529 4.663311 BFGS: 334 15:36:04 105.319142 4.633651 BFGS: 335 15:36:04 104.625159 4.604174 BFGS: 336 15:36:04 103.935552 4.574877 BFGS: 337 15:36:04 103.250294 4.545759 BFGS: 338 15:36:04 102.569357 4.516819 BFGS: 339 15:36:04 101.892716 4.488054 BFGS: 340 15:36:04 101.220345 4.459463 BFGS: 341 15:36:04 100.552216 4.431044 BFGS: 342 15:36:04 99.888305 4.402797 BFGS: 343 15:36:04 99.228585 4.374719 BFGS: 344 15:36:04 98.573032 4.346808 BFGS: 345 15:36:04 97.921620 4.319065 BFGS: 346 15:36:04 97.274325 4.291486 BFGS: 347 15:36:04 96.631122 4.264071 BFGS: 348 15:36:04 95.991986 4.236818 BFGS: 349 15:36:04 95.356894 4.209726 BFGS: 350 15:36:04 94.725821 4.182793 BFGS: 351 15:36:04 94.098744 4.156018 BFGS: 352 15:36:04 93.475639 4.129400 BFGS: 353 15:36:04 92.856483 4.102937 BFGS: 354 15:36:04 92.241253 4.076629 BFGS: 355 15:36:04 91.629926 4.050472 BFGS: 356 15:36:04 91.022479 4.024468 BFGS: 357 15:36:04 90.418891 3.998613 BFGS: 358 15:36:04 89.819137 3.972907 BFGS: 359 15:36:04 89.223198 3.947349 BFGS: 360 15:36:04 88.631050 3.921937 BFGS: 361 15:36:04 88.042672 3.896670 BFGS: 362 15:36:04 87.458043 3.871547 BFGS: 363 15:36:04 86.877141 3.846567 BFGS: 364 15:36:04 86.299944 3.821729 BFGS: 365 15:36:04 85.726433 3.797030 BFGS: 366 15:36:04 85.156587 3.772472 BFGS: 367 15:36:04 84.590384 3.748051 BFGS: 368 15:36:04 84.027805 3.723767 BFGS: 369 15:36:04 83.468828 3.699620 BFGS: 370 15:36:04 82.913435 3.675607 BFGS: 371 15:36:04 82.361605 3.651727 BFGS: 372 15:36:04 81.813318 3.627981 BFGS: 373 15:36:04 81.268556 3.604366 BFGS: 374 15:36:04 80.727297 3.580881 BFGS: 375 15:36:04 80.189524 3.557527 BFGS: 376 15:36:04 79.655217 3.534300 BFGS: 377 15:36:04 79.124358 3.511201 BFGS: 378 15:36:04 78.596926 3.488229 BFGS: 379 15:36:04 78.072905 3.465381 BFGS: 380 15:36:04 77.552275 3.442659 BFGS: 381 15:36:04 77.035018 3.420060 BFGS: 382 15:36:04 76.521115 3.397583 BFGS: 383 15:36:04 76.010550 3.375228 BFGS: 384 15:36:04 75.503304 3.352994 BFGS: 385 15:36:04 74.999358 3.330880 BFGS: 386 15:36:04 74.498696 3.308884 BFGS: 387 15:36:04 74.001301 3.287006 BFGS: 388 15:36:04 73.507154 3.265245 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15:36:08 5.494828 0.258872 BFGS: 786 15:36:08 5.455373 0.257489 BFGS: 787 15:36:08 5.416140 0.256112 BFGS: 788 15:36:08 5.377129 0.254738 BFGS: 789 15:36:08 5.338338 0.253369 BFGS: 790 15:36:08 5.299767 0.252003 BFGS: 791 15:36:08 5.261415 0.250642 BFGS: 792 15:36:08 5.223281 0.249285 BFGS: 793 15:36:08 5.185365 0.247932 BFGS: 794 15:36:08 5.147666 0.246584 BFGS: 795 15:36:08 5.110184 0.245239 BFGS: 796 15:36:08 5.072917 0.243898 BFGS: 797 15:36:08 5.035865 0.242562 BFGS: 798 15:36:08 4.999028 0.241229 BFGS: 799 15:36:08 4.962404 0.239901 BFGS: 800 15:36:08 4.925994 0.238577 BFGS: 801 15:36:08 4.889795 0.237256 BFGS: 802 15:36:08 4.853808 0.235940 BFGS: 803 15:36:08 4.818033 0.234627 BFGS: 804 15:36:08 4.782467 0.233319 BFGS: 805 15:36:08 4.747111 0.232014 BFGS: 806 15:36:08 4.711964 0.230713 BFGS: 807 15:36:08 4.677026 0.229417 BFGS: 808 15:36:08 4.642295 0.228124 BFGS: 809 15:36:08 4.607771 0.226835 BFGS: 810 15:36:08 4.573453 0.225550 BFGS: 811 15:36:08 4.539341 0.224268 BFGS: 812 15:36:08 4.505434 0.222991 BFGS: 813 15:36:08 4.471732 0.221717 BFGS: 814 15:36:08 4.438233 0.220447 BFGS: 815 15:36:08 4.404937 0.219181 BFGS: 816 15:36:08 4.371844 0.217919 BFGS: 817 15:36:08 4.338953 0.216661 BFGS: 818 15:36:08 4.306263 0.215406 BFGS: 819 15:36:08 4.273773 0.214155 BFGS: 820 15:36:08 4.241484 0.212907 BFGS: 821 15:36:08 4.209393 0.211664 BFGS: 822 15:36:08 4.177502 0.210424 BFGS: 823 15:36:08 4.145808 0.209187 BFGS: 824 15:36:08 4.114312 0.207955 BFGS: 825 15:36:08 4.083012 0.206726 BFGS: 826 15:36:08 4.051909 0.205500 BFGS: 827 15:36:08 4.021001 0.204278 BFGS: 828 15:36:08 3.990288 0.203060 BFGS: 829 15:36:08 3.959770 0.201846 BFGS: 830 15:36:08 3.929445 0.200635 BFGS: 831 15:36:08 3.899314 0.199427 BFGS: 832 15:36:08 3.869374 0.198223 BFGS: 833 15:36:08 3.839627 0.197023 BFGS: 834 15:36:08 3.810071 0.195826 BFGS: 835 15:36:08 3.780706 0.194633 BFGS: 836 15:36:08 3.751530 0.193443 BFGS: 837 15:36:08 3.722545 0.192256 BFGS: 838 15:36:08 3.693748 0.191073 BFGS: 839 15:36:08 3.665139 0.189894 BFGS: 840 15:36:08 3.636718 0.188718 BFGS: 841 15:36:08 3.608484 0.187545 BFGS: 842 15:36:08 3.580436 0.186376 BFGS: 843 15:36:08 3.552575 0.185210 BFGS: 844 15:36:08 3.524898 0.184048 BFGS: 845 15:36:08 3.497407 0.182889 BFGS: 846 15:36:08 3.470099 0.181733 BFGS: 847 15:36:08 3.442976 0.180581 BFGS: 848 15:36:08 3.416035 0.179432 BFGS: 849 15:36:08 3.389276 0.178286 BFGS: 850 15:36:08 3.362699 0.177144 BFGS: 851 15:36:08 3.336304 0.176005 BFGS: 852 15:36:08 3.310089 0.174869 BFGS: 853 15:36:08 3.284054 0.173737 BFGS: 854 15:36:08 3.258199 0.172607 BFGS: 855 15:36:08 3.232522 0.171481 BFGS: 856 15:36:08 3.207024 0.170359 BFGS: 857 15:36:08 3.181704 0.169239 BFGS: 858 15:36:08 3.156561 0.168123 BFGS: 859 15:36:08 3.131595 0.167010 BFGS: 860 15:36:08 3.106805 0.165900 BFGS: 861 15:36:08 3.082190 0.164793 BFGS: 862 15:36:08 3.057750 0.163690 BFGS: 863 15:36:08 3.033485 0.162590 BFGS: 864 15:36:08 3.009393 0.161492 BFGS: 865 15:36:08 2.985475 0.160398 BFGS: 866 15:36:08 2.961730 0.159307 BFGS: 867 15:36:08 2.938156 0.158220 BFGS: 868 15:36:08 2.914755 0.157135 BFGS: 869 15:36:08 2.891524 0.156053 BFGS: 870 15:36:08 2.868464 0.154975 BFGS: 871 15:36:08 2.845574 0.153899 BFGS: 872 15:36:08 2.822854 0.152827 BFGS: 873 15:36:08 2.800302 0.151757 BFGS: 874 15:36:08 2.777918 0.150691 BFGS: 875 15:36:08 2.755703 0.149628 BFGS: 876 15:36:08 2.733643 0.148733 BFGS: 877 15:36:08 2.711696 0.147933 BFGS: 878 15:36:08 2.689860 0.147137 BFGS: 879 15:36:08 2.668134 0.146342 BFGS: 880 15:36:08 2.646517 0.145550 BFGS: 881 15:36:08 2.625010 0.144761 BFGS: 882 15:36:08 2.603611 0.143974 BFGS: 883 15:36:08 2.582321 0.143189 BFGS: 884 15:36:08 2.561139 0.142407 BFGS: 885 15:36:08 2.540064 0.141627 BFGS: 886 15:36:08 2.519097 0.140849 BFGS: 887 15:36:08 2.498238 0.140074 BFGS: 888 15:36:08 2.477484 0.139301 BFGS: 889 15:36:08 2.456837 0.138531 BFGS: 890 15:36:08 2.436297 0.137763 BFGS: 891 15:36:08 2.415861 0.136997 BFGS: 892 15:36:08 2.395532 0.136233 BFGS: 893 15:36:08 2.375307 0.135472 BFGS: 894 15:36:08 2.355187 0.134713 BFGS: 895 15:36:08 2.335171 0.133957 BFGS: 896 15:36:08 2.315259 0.133202 BFGS: 897 15:36:08 2.295451 0.132450 BFGS: 898 15:36:08 2.275746 0.131701 BFGS: 899 15:36:08 2.256144 0.130953 BFGS: 900 15:36:08 2.236645 0.130208 BFGS: 901 15:36:08 2.217248 0.129465 BFGS: 902 15:36:08 2.197954 0.128724 BFGS: 903 15:36:08 2.178761 0.127985 BFGS: 904 15:36:09 2.159669 0.127249 BFGS: 905 15:36:09 2.140678 0.126515 BFGS: 906 15:36:09 2.121789 0.125783 BFGS: 907 15:36:09 2.102999 0.125053 BFGS: 908 15:36:09 2.084310 0.124325 BFGS: 909 15:36:09 2.065721 0.123600 BFGS: 910 15:36:09 2.047231 0.122877 BFGS: 911 15:36:09 2.028841 0.122155 BFGS: 912 15:36:09 2.010549 0.121437 BFGS: 913 15:36:09 1.992356 0.120720 BFGS: 914 15:36:09 1.974262 0.120005 BFGS: 915 15:36:09 1.956265 0.119292 BFGS: 916 15:36:09 1.938366 0.118582 BFGS: 917 15:36:09 1.920565 0.117873 BFGS: 918 15:36:09 1.902861 0.117167 BFGS: 919 15:36:09 1.885254 0.116463 BFGS: 920 15:36:09 1.867743 0.115761 BFGS: 921 15:36:09 1.850328 0.115061 BFGS: 922 15:36:09 1.833010 0.114363 BFGS: 923 15:36:09 1.815787 0.113667 BFGS: 924 15:36:09 1.798660 0.112973 BFGS: 925 15:36:09 1.781628 0.112281 BFGS: 926 15:36:09 1.764691 0.111591 BFGS: 927 15:36:09 1.747848 0.110904 BFGS: 928 15:36:09 1.731100 0.110218 BFGS: 929 15:36:09 1.714446 0.109534 BFGS: 930 15:36:09 1.697886 0.108852 BFGS: 931 15:36:09 1.681419 0.108173 BFGS: 932 15:36:09 1.665046 0.107495 BFGS: 933 15:36:09 1.648765 0.106819 BFGS: 934 15:36:09 1.632577 0.106145 BFGS: 935 15:36:09 1.616482 0.105473 BFGS: 936 15:36:09 1.600479 0.104803 BFGS: 937 15:36:09 1.584568 0.104135 BFGS: 938 15:36:09 1.568749 0.103469 BFGS: 939 15:36:09 1.553021 0.102805 BFGS: 940 15:36:09 1.537384 0.102143 BFGS: 941 15:36:09 1.521839 0.101483 BFGS: 942 15:36:09 1.506384 0.100825 BFGS: 943 15:36:09 1.491019 0.100168 BFGS: 944 15:36:09 1.475745 0.099514 BFGS: 945 15:36:09 1.460560 0.098861 BFGS: 946 15:36:09 1.445466 0.098210 BFGS: 947 15:36:09 1.430461 0.097562 BFGS: 948 15:36:09 1.415545 0.096915 BFGS: 949 15:36:09 1.400718 0.096270 BFGS: 950 15:36:09 1.385980 0.095626 BFGS: 951 15:36:09 1.371330 0.094985 BFGS: 952 15:36:09 1.356769 0.094345 BFGS: 953 15:36:09 1.342296 0.093708 BFGS: 954 15:36:09 1.327911 0.093072 BFGS: 955 15:36:09 1.313613 0.092438 BFGS: 956 15:36:09 1.299403 0.091805 BFGS: 957 15:36:09 1.285280 0.091175 BFGS: 958 15:36:09 1.271244 0.090546 BFGS: 959 15:36:09 1.257294 0.089919 BFGS: 960 15:36:09 1.243431 0.089294 BFGS: 961 15:36:09 1.229655 0.088671 BFGS: 962 15:36:09 1.215964 0.088050 BFGS: 963 15:36:09 1.202359 0.087430 BFGS: 964 15:36:09 1.188840 0.086812 BFGS: 965 15:36:09 1.175407 0.086196 BFGS: 966 15:36:09 1.162059 0.085581 BFGS: 967 15:36:09 1.148795 0.084968 BFGS: 968 15:36:09 1.135617 0.084357 BFGS: 969 15:36:09 1.122523 0.083753 BFGS: 970 15:36:09 1.109512 0.083189 BFGS: 971 15:36:09 1.096585 0.082627 BFGS: 972 15:36:09 1.083739 0.082065 BFGS: 973 15:36:09 1.070977 0.081505 BFGS: 974 15:36:09 1.058296 0.080947 BFGS: 975 15:36:09 1.045698 0.080389 BFGS: 976 15:36:09 1.033182 0.079833 BFGS: 977 15:36:09 1.020748 0.079278 BFGS: 978 15:36:09 1.008395 0.078724 BFGS: 979 15:36:09 0.996124 0.078172 BFGS: 980 15:36:09 0.983935 0.077621 BFGS: 981 15:36:09 0.971827 0.077071 BFGS: 982 15:36:09 0.959800 0.076522 BFGS: 983 15:36:09 0.947854 0.075975 BFGS: 984 15:36:09 0.935989 0.075429 BFGS: 985 15:36:09 0.924204 0.074884 BFGS: 986 15:36:09 0.912501 0.074340 BFGS: 987 15:36:09 0.900877 0.073798 BFGS: 988 15:36:09 0.889334 0.073257 BFGS: 989 15:36:09 0.877872 0.072717 BFGS: 990 15:36:09 0.866489 0.072178 BFGS: 991 15:36:09 0.855187 0.071640 BFGS: 992 15:36:09 0.843964 0.071104 BFGS: 993 15:36:09 0.832821 0.070569 BFGS: 994 15:36:09 0.821757 0.070035 BFGS: 995 15:36:09 0.810773 0.069502 BFGS: 996 15:36:09 0.799868 0.068971 BFGS: 997 15:36:09 0.789042 0.068440 BFGS: 998 15:36:09 0.778295 0.067911 BFGS: 999 15:36:09 0.767627 0.067383 BFGS: 1000 15:36:09 0.757038 0.066856 BFGS: 1001 15:36:09 0.746528 0.066331 BFGS: 1002 15:36:09 0.736096 0.065806 BFGS: 1003 15:36:09 0.725742 0.065283 BFGS: 1004 15:36:09 0.715467 0.064761 BFGS: 1005 15:36:09 0.705270 0.064240 BFGS: 1006 15:36:09 0.695151 0.063720 BFGS: 1007 15:36:09 0.685110 0.063435 BFGS: 1008 15:36:09 0.675146 0.063382 BFGS: 1009 15:36:09 0.665260 0.063324 BFGS: 1010 15:36:09 0.655452 0.063260 BFGS: 1011 15:36:09 0.645721 0.063190 BFGS: 1012 15:36:09 0.636067 0.063114 BFGS: 1013 15:36:09 0.626491 0.063033 BFGS: 1014 15:36:09 0.616991 0.062946 BFGS: 1015 15:36:09 0.607569 0.062853 BFGS: 1016 15:36:09 0.598223 0.062755 BFGS: 1017 15:36:09 0.588954 0.062651 BFGS: 1018 15:36:09 0.579762 0.062541 BFGS: 1019 15:36:09 0.570646 0.062425 BFGS: 1020 15:36:09 0.561607 0.062304 BFGS: 1021 15:36:09 0.552643 0.062176 BFGS: 1022 15:36:09 0.543756 0.062043 BFGS: 1023 15:36:09 0.534945 0.061905 BFGS: 1024 15:36:09 0.526210 0.061760 BFGS: 1025 15:36:09 0.517550 0.061610 BFGS: 1026 15:36:10 0.508966 0.061454 BFGS: 1027 15:36:10 0.500458 0.061292 BFGS: 1028 15:36:10 0.492025 0.061125 BFGS: 1029 15:36:10 0.483668 0.060951 BFGS: 1030 15:36:10 0.475386 0.060772 BFGS: 1031 15:36:10 0.467179 0.060588 BFGS: 1032 15:36:10 0.459047 0.060397 BFGS: 1033 15:36:10 0.450990 0.060201 BFGS: 1034 15:36:10 0.443008 0.059999 BFGS: 1035 15:36:10 0.435100 0.059792 BFGS: 1036 15:36:10 0.427267 0.059578 BFGS: 1037 15:36:10 0.419509 0.059359 BFGS: 1038 15:36:10 0.411825 0.059134 BFGS: 1039 15:36:10 0.404215 0.058903 BFGS: 1040 15:36:10 0.396680 0.058667 BFGS: 1041 15:36:10 0.389218 0.058425 BFGS: 1042 15:36:10 0.381831 0.058177 BFGS: 1043 15:36:10 0.374517 0.057924 BFGS: 1044 15:36:10 0.367277 0.057664 BFGS: 1045 15:36:10 0.360111 0.057399 BFGS: 1046 15:36:10 0.353019 0.057128 BFGS: 1047 15:36:10 0.346000 0.056852 BFGS: 1048 15:36:10 0.339054 0.056570 BFGS: 1049 15:36:10 0.332182 0.056282 BFGS: 1050 15:36:10 0.325383 0.055988 BFGS: 1051 15:36:10 0.318657 0.055689 BFGS: 1052 15:36:10 0.312004 0.055384 BFGS: 1053 15:36:10 0.305424 0.055073 BFGS: 1054 15:36:10 0.298917 0.054757 BFGS: 1055 15:36:10 0.292482 0.054434 BFGS: 1056 15:36:10 0.286120 0.054106 BFGS: 1057 15:36:10 0.279831 0.053773 BFGS: 1058 15:36:10 0.273614 0.053433 BFGS: 1059 15:36:10 0.267469 0.053088 BFGS: 1060 15:36:10 0.261397 0.052738 BFGS: 1061 15:36:10 0.255396 0.052381 BFGS: 1062 15:36:10 0.249468 0.052019 BFGS: 1063 15:36:10 0.243612 0.051651 BFGS: 1064 15:36:10 0.237827 0.051278 BFGS: 1065 15:36:10 0.232115 0.050899 BFGS: 1066 15:36:10 0.226474 0.050514 BFGS: 1067 15:36:10 0.220905 0.050123 BFGS: 1068 15:36:10 0.215407 0.049727 BFGS: 1069 15:36:10 0.209981 0.049325 BFGS: 1070 15:36:10 0.204626 0.048918 BFGS: 1071 15:36:10 0.199342 0.048505 BFGS: 1072 15:36:10 0.194129 0.048086 BFGS: 1073 15:36:10 0.188988 0.047661 BFGS: 1074 15:36:10 0.183917 0.047231 BFGS: 1075 15:36:10 0.178918 0.046795 BFGS: 1076 15:36:10 0.173989 0.046354 BFGS: 1077 15:36:10 0.169131 0.045907 BFGS: 1078 15:36:10 0.164343 0.045454 BFGS: 1079 15:36:10 0.159626 0.044996 BFGS: 1080 15:36:10 0.154980 0.044532 BFGS: 1081 15:36:10 0.150404 0.044062 BFGS: 1082 15:36:10 0.145898 0.043587 BFGS: 1083 15:36:10 0.141463 0.043106 BFGS: 1084 15:36:10 0.137098 0.042620 BFGS: 1085 15:36:10 0.132802 0.042128 BFGS: 1086 15:36:10 0.128577 0.041630 BFGS: 1087 15:36:10 0.124421 0.041127 BFGS: 1088 15:36:10 0.120336 0.040618 BFGS: 1089 15:36:10 0.116320 0.040103 BFGS: 1090 15:36:10 0.112374 0.039583 BFGS: 1091 15:36:10 0.108497 0.039058 BFGS: 1092 15:36:10 0.104690 0.038527 BFGS: 1093 15:36:10 0.100952 0.037990 BFGS: 1094 15:36:10 0.097283 0.037447 BFGS: 1095 15:36:10 0.093684 0.036900 BFGS: 1096 15:36:10 0.090154 0.036346 BFGS: 1097 15:36:10 0.086693 0.035787 BFGS: 1098 15:36:10 0.083301 0.035223 BFGS: 1099 15:36:10 0.079978 0.034652 BFGS: 1100 15:36:10 0.076723 0.034077 BFGS: 1101 15:36:10 0.073538 0.033496 BFGS: 1102 15:36:10 0.070421 0.032909 BFGS: 1103 15:36:10 0.067373 0.032317 BFGS: 1104 15:36:10 0.064393 0.031719 BFGS: 1105 15:36:10 0.061482 0.031116 BFGS: 1106 15:36:10 0.058639 0.030507 BFGS: 1107 15:36:10 0.055864 0.029893 BFGS: 1108 15:36:10 0.053158 0.029273 BFGS: 1109 15:36:10 0.050520 0.028648 BFGS: 1110 15:36:10 0.047950 0.028018 BFGS: 1111 15:36:10 0.045448 0.027381 BFGS: 1112 15:36:10 0.043013 0.026740 BFGS: 1113 15:36:10 0.040647 0.026093 BFGS: 1114 15:36:10 0.038349 0.025440 BFGS: 1115 15:36:10 0.036118 0.024782 BFGS: 1116 15:36:10 0.033954 0.024119 BFGS: 1117 15:36:10 0.031859 0.023450 BFGS: 1118 15:36:10 0.029831 0.022776 BFGS: 1119 15:36:10 0.027870 0.022096 BFGS: 1120 15:36:10 0.025976 0.021411 BFGS: 1121 15:36:10 0.024150 0.020721 BFGS: 1122 15:36:10 0.022391 0.020025 BFGS: 1123 15:36:10 0.020699 0.019324 BFGS: 1124 15:36:10 0.019074 0.018617 BFGS: 1125 15:36:10 0.017516 0.017905 BFGS: 1126 15:36:10 0.016025 0.017188 BFGS: 1127 15:36:10 0.014601 0.016465 BFGS: 1128 15:36:10 0.013243 0.015737 BFGS: 1129 15:36:10 0.011952 0.015003 BFGS: 1130 15:36:10 0.010728 0.014264 BFGS: 1131 15:36:10 0.009570 0.013520 BFGS: 1132 15:36:10 0.008479 0.012771 BFGS: 1133 15:36:10 0.007454 0.012016 BFGS: 1134 15:36:10 0.006496 0.011256 BFGS: 1135 15:36:10 0.005603 0.010491 BFGS: 1136 15:36:10 0.004777 0.009720 BFGS: 1137 15:36:10 0.004017 0.008944 BFGS: 1138 15:36:10 0.003323 0.008163 BFGS: 1139 15:36:10 0.002695 0.007376 BFGS: 1140 15:36:10 0.002133 0.006584 BFGS: 1141 15:36:10 0.001637 0.005787 BFGS: 1142 15:36:10 0.001206 0.004985 BFGS: 1143 15:36:10 0.000842 0.004178 BFGS: 1144 15:36:10 0.000542 0.003365 BFGS: 1145 15:36:10 0.000309 0.002547 BFGS: 1146 15:36:10 0.000140 0.001724 BFGS: 1147 15:36:10 0.000038 0.000895 BFGS: 1148 15:36:11 0.000000 0.000062 BFGS: 1149 15:36:11 0.000000 0.000000 BFGS: 1150 15:36:11 0.000000 0.000000 Minimization converged after 1150 steps. Maximum force component: 1.7032391800637386e-13 eV/Angstrom Maximum stress component: 5.302896256018104e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.10550555 0.10550555 0.10550555] [0.39449445 0.89449445 0.60550555] [0.89449445 0.60550555 0.39449445] [0.60550555 0.39449445 0.89449445] [0.60550555 0.60550555 0.60550555] [0.89449445 0.39449445 0.10550555] [0.39449445 0.10550555 0.89449445] [0.10550555 0.89449445 0.39449445] [0.89449445 0.89449445 0.89449445] [0.60550555 0.10550555 0.39449445] [0.10550555 0.39449445 0.60550555] [0.39449445 0.60550555 0.10550555] [0.39449445 0.39449445 0.39449445] [0.10550555 0.60550555 0.89449445] [0.60550555 0.89449445 0.10550555] [0.89449445 0.10550555 0.60550555]] cellpar = Cell([[20.540643817070602, 8.542765376049497e-35, 0.0], [-5.96259783700545e-35, 20.540643817070602, 0.0], [0.0, 0.0, 20.540643817070602]]) forces = [[-1.70323918e-13 -1.70323918e-13 -1.70323918e-13] [ 1.70323918e-13 1.70323918e-13 -1.70323918e-13] [ 1.70323918e-13 -1.70323918e-13 1.70323918e-13] [-1.70323918e-13 1.70323918e-13 1.70323918e-13] [-1.70323918e-13 -1.70323918e-13 -1.70323918e-13] [ 1.70323918e-13 1.70323918e-13 -1.70323918e-13] [ 1.70323918e-13 -1.70323918e-13 1.70323918e-13] [-1.70323918e-13 1.70323918e-13 1.70323918e-13] [ 1.70323918e-13 1.70323918e-13 1.70323918e-13] [-1.70323918e-13 -1.70323918e-13 1.70323918e-13] [-1.70323918e-13 1.70323918e-13 -1.70323918e-13] [ 1.70323918e-13 -1.70323918e-13 -1.70323918e-13] [ 1.70323918e-13 1.70323918e-13 1.70323918e-13] [-1.70323918e-13 -1.70323918e-13 1.70323918e-13] [-1.70323918e-13 1.70323918e-13 -1.70323918e-13] [ 1.70323918e-13 -1.70323918e-13 -1.70323918e-13]] stress = [-5.30289626e-15 -5.30289626e-15 -5.30289626e-15 0.00000000e+00 0.00000000e+00 7.60783582e-38] energy per atom = 8.326672684688674e-17 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0