element(s): ['C'] AFLOW prototype label: A_hR2_166_c Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4675532', '5.0459694', '0.83331463'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0. 0. 0.33331463]] spacegroup = 166 cell = [[2.4676, 0, 0], [-1.2338, 2.1370042863785, 0], [0, 0, 12.4512]] ========================================= Step Time Energy fmax BFGS: 0 15:02:12 644.162111 273.033117 BFGS: 1 15:02:12 617.419449 257.542764 BFGS: 2 15:02:12 591.493416 242.983068 BFGS: 3 15:02:12 566.361775 229.202255 BFGS: 4 15:02:12 539.406749 214.140420 BFGS: 5 15:02:12 516.251216 201.733147 BFGS: 6 15:02:12 496.740407 191.530758 BFGS: 7 15:02:12 480.112134 182.991960 BFGS: 8 15:02:12 465.370351 175.529836 BFGS: 9 15:02:12 451.970176 168.818149 BFGS: 10 15:02:12 439.555788 162.654609 BFGS: 11 15:02:12 427.902862 156.911950 BFGS: 12 15:02:12 416.862117 151.505570 BFGS: 13 15:02:12 406.330111 146.376846 BFGS: 14 15:02:12 396.232910 141.483822 BFGS: 15 15:02:12 386.516365 136.795681 BFGS: 16 15:02:12 377.140035 132.289304 BFGS: 17 15:02:12 368.072960 127.960459 BFGS: 18 15:02:12 359.326404 123.831197 BFGS: 19 15:02:12 350.952800 119.916647 BFGS: 20 15:02:12 342.969189 116.208006 BFGS: 21 15:02:12 335.333506 112.692615 BFGS: 22 15:02:12 328.037249 109.386209 BFGS: 23 15:02:12 321.034256 106.238313 BFGS: 24 15:02:12 314.294876 103.222202 BFGS: 25 15:02:12 307.798088 100.326296 BFGS: 26 15:02:12 301.526948 97.541230 BFGS: 27 15:02:12 295.467453 94.859236 BFGS: 28 15:02:12 289.607809 92.273748 BFGS: 29 15:02:12 283.937916 89.779129 BFGS: 30 15:02:12 278.448995 87.370464 BFGS: 31 15:02:12 273.131882 85.059185 BFGS: 32 15:02:12 268.027545 82.849254 BFGS: 33 15:02:12 263.118191 80.730953 BFGS: 34 15:02:12 258.389439 78.696700 BFGS: 35 15:02:12 253.829664 76.740386 BFGS: 36 15:02:12 249.429065 74.856883 BFGS: 37 15:02:12 245.179038 73.050103 BFGS: 38 15:02:12 241.070355 71.313954 BFGS: 39 15:02:12 237.095063 69.637242 BFGS: 40 15:02:12 233.246881 68.016728 BFGS: 41 15:02:12 229.520154 66.449522 BFGS: 42 15:02:12 225.909665 64.932982 BFGS: 43 15:02:12 222.410524 63.464655 BFGS: 44 15:02:12 219.018090 62.042240 BFGS: 45 15:02:12 215.727914 60.663559 BFGS: 46 15:02:12 212.535701 59.326531 BFGS: 47 15:02:12 209.437286 58.029167 BFGS: 48 15:02:12 206.428605 56.769550 BFGS: 49 15:02:12 203.504524 55.562243 BFGS: 50 15:02:12 200.690186 54.404817 BFGS: 51 15:02:12 197.981231 53.292368 BFGS: 52 15:02:12 195.368755 52.220792 BFGS: 53 15:02:12 192.844858 51.186485 BFGS: 54 15:02:12 190.402445 50.186243 BFGS: 55 15:02:12 188.035068 49.217188 BFGS: 56 15:02:12 185.736815 48.276712 BFGS: 57 15:02:12 183.502212 47.362434 BFGS: 58 15:02:12 181.324780 46.477617 BFGS: 59 15:02:12 179.225657 45.627160 BFGS: 60 15:02:12 177.197302 44.807209 BFGS: 61 15:02:12 175.230898 44.013886 BFGS: 62 15:02:12 173.318799 43.243880 BFGS: 63 15:02:12 171.454267 43.222826 BFGS: 64 15:02:12 169.631275 43.217756 BFGS: 65 15:02:12 167.844363 43.198281 BFGS: 66 15:02:12 166.088521 43.163250 BFGS: 67 15:02:12 164.359111 43.111406 BFGS: 68 15:02:12 162.651799 43.041392 BFGS: 69 15:02:12 160.961967 42.951744 BFGS: 70 15:02:12 159.291986 42.836922 BFGS: 71 15:02:12 157.638555 42.703360 BFGS: 72 15:02:12 156.000207 42.550691 BFGS: 73 15:02:12 154.373512 42.375611 BFGS: 74 15:02:12 152.754152 42.176270 BFGS: 75 15:02:12 151.138100 41.950743 BFGS: 76 15:02:12 149.521585 41.697019 BFGS: 77 15:02:12 147.901067 41.413003 BFGS: 78 15:02:12 146.273226 41.096522 BFGS: 79 15:02:12 144.634966 40.745335 BFGS: 80 15:02:12 142.983424 40.357159 BFGS: 81 15:02:12 141.316003 39.929698 BFGS: 82 15:02:12 139.630413 39.460697 BFGS: 83 15:02:12 137.924722 38.947996 BFGS: 84 15:02:12 136.197426 38.389616 BFGS: 85 15:02:12 134.447519 37.783856 BFGS: 86 15:02:12 132.674575 37.129399 BFGS: 87 15:02:12 130.878820 36.425443 BFGS: 88 15:02:12 129.061208 35.671829 BFGS: 89 15:02:12 127.222621 34.869187 BFGS: 90 15:02:12 125.368027 34.020809 BFGS: 91 15:02:12 123.500477 33.129089 BFGS: 92 15:02:12 121.623780 32.197421 BFGS: 93 15:02:12 119.742421 31.230197 BFGS: 94 15:02:12 117.861438 30.232750 BFGS: 95 15:02:12 115.986270 29.211232 BFGS: 96 15:02:12 114.122573 28.172433 BFGS: 97 15:02:12 112.276036 27.123553 BFGS: 98 15:02:12 110.452187 26.071928 BFGS: 99 15:02:12 108.656226 25.024759 BFGS: 100 15:02:12 106.892876 23.988831 BFGS: 101 15:02:12 105.166275 22.970275 BFGS: 102 15:02:12 103.479912 21.974372 BFGS: 103 15:02:12 101.836593 21.005413 BFGS: 104 15:02:12 100.238664 20.054478 BFGS: 105 15:02:12 98.688027 19.151990 BFGS: 106 15:02:12 97.185706 18.915492 BFGS: 107 15:02:12 95.732426 18.698601 BFGS: 108 15:02:12 94.328504 18.499818 BFGS: 109 15:02:12 92.973936 18.317638 BFGS: 110 15:02:13 91.668473 18.150585 BFGS: 111 15:02:13 90.411693 17.997239 BFGS: 112 15:02:13 89.203064 17.856259 BFGS: 113 15:02:13 88.041987 17.726387 BFGS: 114 15:02:13 86.927831 17.606457 BFGS: 115 15:02:13 85.859953 17.495382 BFGS: 116 15:02:13 84.837706 17.392154 BFGS: 117 15:02:13 83.860414 17.298445 BFGS: 118 15:02:13 82.927115 17.215365 BFGS: 119 15:02:13 82.036946 17.137843 BFGS: 120 15:02:13 81.189058 17.065022 BFGS: 121 15:02:13 80.382476 16.996033 BFGS: 122 15:02:13 79.616037 16.929965 BFGS: 123 15:02:13 78.888325 16.865845 BFGS: 124 15:02:13 78.197582 16.802594 BFGS: 125 15:02:13 77.541597 16.738997 BFGS: 126 15:02:13 76.917563 16.673643 BFGS: 127 15:02:13 76.321885 16.604857 BFGS: 128 15:02:13 75.749905 16.530593 BFGS: 129 15:02:13 75.195500 16.448281 BFGS: 130 15:02:13 74.650451 16.354577 BFGS: 131 15:02:13 74.103439 16.244966 BFGS: 132 15:02:13 73.537232 16.133793 BFGS: 133 15:02:13 72.928681 16.010598 BFGS: 134 15:02:13 72.250584 15.849895 BFGS: 135 15:02:13 71.456988 15.650589 BFGS: 136 15:02:13 70.466595 15.372187 BFGS: 137 15:02:13 69.335388 15.022906 BFGS: 138 15:02:13 68.280751 14.683436 BFGS: 139 15:02:13 67.247645 14.349473 BFGS: 140 15:02:13 66.215459 14.019732 BFGS: 141 15:02:13 65.177637 13.693992 BFGS: 142 15:02:13 64.133353 13.372377 BFGS: 143 15:02:13 63.084138 13.055110 BFGS: 144 15:02:13 62.032475 12.742418 BFGS: 145 15:02:13 60.980695 12.448934 BFGS: 146 15:02:13 59.930374 12.162943 BFGS: 147 15:02:13 58.884100 11.882782 BFGS: 148 15:02:13 57.844344 11.608397 BFGS: 149 15:02:13 56.813335 11.339730 BFGS: 150 15:02:13 55.793044 11.076717 BFGS: 151 15:02:13 54.785174 10.819283 BFGS: 152 15:02:13 53.791167 10.567345 BFGS: 153 15:02:13 52.812219 10.320806 BFGS: 154 15:02:13 51.849300 10.079563 BFGS: 155 15:02:13 50.903175 9.843503 BFGS: 156 15:02:13 49.974433 9.612508 BFGS: 157 15:02:13 49.063507 9.386452 BFGS: 158 15:02:13 48.170696 9.165210 BFGS: 159 15:02:13 47.296187 8.948652 BFGS: 160 15:02:13 46.440074 8.736647 BFGS: 161 15:02:13 45.602371 8.529750 BFGS: 162 15:02:13 44.783135 8.330222 BFGS: 163 15:02:13 43.983110 8.135080 BFGS: 164 15:02:13 43.201952 7.944182 BFGS: 165 15:02:13 42.439311 7.757392 BFGS: 166 15:02:13 41.694836 7.574576 BFGS: 167 15:02:13 40.968173 7.395607 BFGS: 168 15:02:13 40.258972 7.220363 BFGS: 169 15:02:13 39.566887 7.048725 BFGS: 170 15:02:13 38.891576 6.880580 BFGS: 171 15:02:13 38.232702 6.715817 BFGS: 172 15:02:13 37.589936 6.554332 BFGS: 173 15:02:13 36.962375 6.413352 BFGS: 174 15:02:13 36.348551 6.283775 BFGS: 175 15:02:13 35.748271 6.156835 BFGS: 176 15:02:13 35.161122 6.032431 BFGS: 177 15:02:13 34.586723 5.910469 BFGS: 178 15:02:13 34.024718 5.790861 BFGS: 179 15:02:13 33.474775 5.673524 BFGS: 180 15:02:13 32.936585 5.558379 BFGS: 181 15:02:13 32.409857 5.445353 BFGS: 182 15:02:13 31.894317 5.334375 BFGS: 183 15:02:13 31.389707 5.225379 BFGS: 184 15:02:13 30.895781 5.118303 BFGS: 185 15:02:13 30.412310 5.013087 BFGS: 186 15:02:13 29.939071 4.909676 BFGS: 187 15:02:13 29.475856 4.808014 BFGS: 188 15:02:13 29.022464 4.708051 BFGS: 189 15:02:13 28.578705 4.609739 BFGS: 190 15:02:13 28.144395 4.513030 BFGS: 191 15:02:13 27.719359 4.417880 BFGS: 192 15:02:13 27.303428 4.324247 BFGS: 193 15:02:13 26.896442 4.232090 BFGS: 194 15:02:13 26.498243 4.141370 BFGS: 195 15:02:13 26.108682 4.052049 BFGS: 196 15:02:13 25.727614 3.964092 BFGS: 197 15:02:13 25.354899 3.877465 BFGS: 198 15:02:13 24.990402 3.792134 BFGS: 199 15:02:13 24.633992 3.708068 BFGS: 200 15:02:13 24.285187 3.634754 BFGS: 201 15:02:13 23.941950 3.584200 BFGS: 202 15:02:13 23.603538 3.534402 BFGS: 203 15:02:13 23.269867 3.485341 BFGS: 204 15:02:13 22.940858 3.436996 BFGS: 205 15:02:13 22.616434 3.389351 BFGS: 206 15:02:13 22.296522 3.342386 BFGS: 207 15:02:13 21.981048 3.296084 BFGS: 208 15:02:13 21.669945 3.250429 BFGS: 209 15:02:13 21.363146 3.205406 BFGS: 210 15:02:13 21.060586 3.160998 BFGS: 211 15:02:13 20.762202 3.117191 BFGS: 212 15:02:13 20.467934 3.073972 BFGS: 213 15:02:13 20.177723 3.031325 BFGS: 214 15:02:13 19.891513 2.989239 BFGS: 215 15:02:13 19.609246 2.947700 BFGS: 216 15:02:13 19.330871 2.906696 BFGS: 217 15:02:13 19.056334 2.866216 BFGS: 218 15:02:13 18.785584 2.826247 BFGS: 219 15:02:13 18.518572 2.786779 BFGS: 220 15:02:13 18.255249 2.747801 BFGS: 221 15:02:13 17.995569 2.709303 BFGS: 222 15:02:13 17.739485 2.671275 BFGS: 223 15:02:13 17.486953 2.633707 BFGS: 224 15:02:13 17.237928 2.596589 BFGS: 225 15:02:13 16.992369 2.559913 BFGS: 226 15:02:13 16.750234 2.523670 BFGS: 227 15:02:13 16.511481 2.487851 BFGS: 228 15:02:13 16.276072 2.452448 BFGS: 229 15:02:13 16.043967 2.417453 BFGS: 230 15:02:13 15.815127 2.382859 BFGS: 231 15:02:13 15.589517 2.348657 BFGS: 232 15:02:13 15.367099 2.314840 BFGS: 233 15:02:13 15.147838 2.281401 BFGS: 234 15:02:13 14.931699 2.248334 BFGS: 235 15:02:13 14.718647 2.215977 BFGS: 236 15:02:13 14.508649 2.197144 BFGS: 237 15:02:13 14.301672 2.178395 BFGS: 238 15:02:13 14.097685 2.159730 BFGS: 239 15:02:13 13.896618 2.142904 BFGS: 240 15:02:13 13.698357 2.127316 BFGS: 241 15:02:13 13.502886 2.111747 BFGS: 242 15:02:13 13.310164 2.096197 BFGS: 243 15:02:13 13.120149 2.080671 BFGS: 244 15:02:13 12.932803 2.065170 BFGS: 245 15:02:13 12.748087 2.049697 BFGS: 246 15:02:13 12.565965 2.034254 BFGS: 247 15:02:13 12.386402 2.018843 BFGS: 248 15:02:13 12.209363 2.003466 BFGS: 249 15:02:13 12.034816 1.988125 BFGS: 250 15:02:13 11.862728 1.972822 BFGS: 251 15:02:13 11.693068 1.957559 BFGS: 252 15:02:13 11.525807 1.942336 BFGS: 253 15:02:13 11.360915 1.927156 BFGS: 254 15:02:13 11.198363 1.912021 BFGS: 255 15:02:13 11.038123 1.896930 BFGS: 256 15:02:13 10.880170 1.881887 BFGS: 257 15:02:14 10.724476 1.866892 BFGS: 258 15:02:14 10.571017 1.851946 BFGS: 259 15:02:14 10.419766 1.837050 BFGS: 260 15:02:14 10.270701 1.822206 BFGS: 261 15:02:14 10.123796 1.807415 BFGS: 262 15:02:14 9.979029 1.792677 BFGS: 263 15:02:14 9.836377 1.777994 BFGS: 264 15:02:14 9.695818 1.763366 BFGS: 265 15:02:14 9.557329 1.748794 BFGS: 266 15:02:14 9.420891 1.734279 BFGS: 267 15:02:14 9.286340 1.721947 BFGS: 268 15:02:14 9.153474 1.709788 BFGS: 269 15:02:14 9.022275 1.697675 BFGS: 270 15:02:14 8.892727 1.685606 BFGS: 271 15:02:14 8.764813 1.673582 BFGS: 272 15:02:14 8.638518 1.661603 BFGS: 273 15:02:14 8.513827 1.649670 BFGS: 274 15:02:14 8.390724 1.637782 BFGS: 275 15:02:14 8.269195 1.625940 BFGS: 276 15:02:14 8.149224 1.614143 BFGS: 277 15:02:14 8.030796 1.602393 BFGS: 278 15:02:14 7.913898 1.590690 BFGS: 279 15:02:14 7.798516 1.579033 BFGS: 280 15:02:14 7.684634 1.567422 BFGS: 281 15:02:14 7.572241 1.555859 BFGS: 282 15:02:14 7.461321 1.544343 BFGS: 283 15:02:14 7.351861 1.532874 BFGS: 284 15:02:14 7.243849 1.521453 BFGS: 285 15:02:14 7.137272 1.510079 BFGS: 286 15:02:14 7.032115 1.498753 BFGS: 287 15:02:14 6.928368 1.487475 BFGS: 288 15:02:14 6.826017 1.476245 BFGS: 289 15:02:14 6.725050 1.465063 BFGS: 290 15:02:14 6.625456 1.453930 BFGS: 291 15:02:14 6.527221 1.442846 BFGS: 292 15:02:14 6.430334 1.431809 BFGS: 293 15:02:14 6.334784 1.420822 BFGS: 294 15:02:14 6.240559 1.409884 BFGS: 295 15:02:14 6.147648 1.398994 BFGS: 296 15:02:14 6.056039 1.388154 BFGS: 297 15:02:14 5.965722 1.377363 BFGS: 298 15:02:14 5.876686 1.366621 BFGS: 299 15:02:14 5.788919 1.355929 BFGS: 300 15:02:14 5.702412 1.345286 BFGS: 301 15:02:14 5.617154 1.334692 BFGS: 302 15:02:14 5.533134 1.324148 BFGS: 303 15:02:14 5.450342 1.313654 BFGS: 304 15:02:14 5.368769 1.303210 BFGS: 305 15:02:14 5.288404 1.292815 BFGS: 306 15:02:14 5.209237 1.282470 BFGS: 307 15:02:14 5.131259 1.272175 BFGS: 308 15:02:14 5.054461 1.261929 BFGS: 309 15:02:14 4.978832 1.251734 BFGS: 310 15:02:14 4.904363 1.241589 BFGS: 311 15:02:14 4.831046 1.231493 BFGS: 312 15:02:14 4.758871 1.221447 BFGS: 313 15:02:14 4.687829 1.211452 BFGS: 314 15:02:14 4.617911 1.201506 BFGS: 315 15:02:14 4.549108 1.191610 BFGS: 316 15:02:14 4.481413 1.181764 BFGS: 317 15:02:14 4.414815 1.171968 BFGS: 318 15:02:14 4.349307 1.162222 BFGS: 319 15:02:14 4.284880 1.152526 BFGS: 320 15:02:14 4.221527 1.142879 BFGS: 321 15:02:14 4.159238 1.133283 BFGS: 322 15:02:14 4.098006 1.123736 BFGS: 323 15:02:14 4.037822 1.114238 BFGS: 324 15:02:14 3.978680 1.104791 BFGS: 325 15:02:14 3.920570 1.095393 BFGS: 326 15:02:14 3.863486 1.086044 BFGS: 327 15:02:14 3.807419 1.076745 BFGS: 328 15:02:14 3.752363 1.067496 BFGS: 329 15:02:14 3.698309 1.058295 BFGS: 330 15:02:14 3.645250 1.049144 BFGS: 331 15:02:14 3.593179 1.040042 BFGS: 332 15:02:14 3.542088 1.030989 BFGS: 333 15:02:14 3.491971 1.021986 BFGS: 334 15:02:14 3.442821 1.013031 BFGS: 335 15:02:14 3.394629 1.004124 BFGS: 336 15:02:14 3.347391 0.995267 BFGS: 337 15:02:14 3.301097 0.986458 BFGS: 338 15:02:14 3.255743 0.977698 BFGS: 339 15:02:14 3.211321 0.968986 BFGS: 340 15:02:14 3.167824 0.960322 BFGS: 341 15:02:14 3.125245 0.951707 BFGS: 342 15:02:14 3.083580 0.943139 BFGS: 343 15:02:14 3.042819 0.934619 BFGS: 344 15:02:14 3.002959 0.926148 BFGS: 345 15:02:14 2.963991 0.917724 BFGS: 346 15:02:14 2.925911 0.909347 BFGS: 347 15:02:14 2.888711 0.901018 BFGS: 348 15:02:14 2.852385 0.892736 BFGS: 349 15:02:14 2.816928 0.884501 BFGS: 350 15:02:14 2.782333 0.876313 BFGS: 351 15:02:14 2.748595 0.868172 BFGS: 352 15:02:14 2.715413 0.860078 BFGS: 353 15:02:14 2.682442 0.852026 BFGS: 354 15:02:14 2.649683 0.844017 BFGS: 355 15:02:14 2.617136 0.836051 BFGS: 356 15:02:14 2.584801 0.828127 BFGS: 357 15:02:14 2.552678 0.820247 BFGS: 358 15:02:14 2.520766 0.812409 BFGS: 359 15:02:14 2.489066 0.804613 BFGS: 360 15:02:14 2.457579 0.796860 BFGS: 361 15:02:14 2.426303 0.789150 BFGS: 362 15:02:14 2.395239 0.781482 BFGS: 363 15:02:14 2.364387 0.773857 BFGS: 364 15:02:14 2.333747 0.766275 BFGS: 365 15:02:14 2.303319 0.758734 BFGS: 366 15:02:14 2.273103 0.751237 BFGS: 367 15:02:14 2.243099 0.743781 BFGS: 368 15:02:14 2.213306 0.736368 BFGS: 369 15:02:14 2.183726 0.728996 BFGS: 370 15:02:14 2.154357 0.721667 BFGS: 371 15:02:14 2.125199 0.714380 BFGS: 372 15:02:14 2.096254 0.707134 BFGS: 373 15:02:14 2.067520 0.699931 BFGS: 374 15:02:14 2.038998 0.692769 BFGS: 375 15:02:14 2.010687 0.685648 BFGS: 376 15:02:14 1.982587 0.678569 BFGS: 377 15:02:14 1.954699 0.671531 BFGS: 378 15:02:14 1.927022 0.664535 BFGS: 379 15:02:14 1.899557 0.657580 BFGS: 380 15:02:14 1.872302 0.650665 BFGS: 381 15:02:14 1.845258 0.643792 BFGS: 382 15:02:14 1.818425 0.636959 BFGS: 383 15:02:14 1.791803 0.630166 BFGS: 384 15:02:14 1.765391 0.623415 BFGS: 385 15:02:14 1.739190 0.616703 BFGS: 386 15:02:14 1.713199 0.610032 BFGS: 387 15:02:14 1.687418 0.603400 BFGS: 388 15:02:14 1.661847 0.596809 BFGS: 389 15:02:14 1.636486 0.590257 BFGS: 390 15:02:14 1.611335 0.583745 BFGS: 391 15:02:14 1.586393 0.577272 BFGS: 392 15:02:14 1.561660 0.570839 BFGS: 393 15:02:14 1.537137 0.564445 BFGS: 394 15:02:14 1.512822 0.558089 BFGS: 395 15:02:14 1.488716 0.551773 BFGS: 396 15:02:14 1.464818 0.545495 BFGS: 397 15:02:14 1.441129 0.539256 BFGS: 398 15:02:14 1.417648 0.533055 BFGS: 399 15:02:14 1.394375 0.526892 BFGS: 400 15:02:14 1.371309 0.520767 BFGS: 401 15:02:14 1.348451 0.514680 BFGS: 402 15:02:14 1.325799 0.508631 BFGS: 403 15:02:14 1.303355 0.502619 BFGS: 404 15:02:14 1.281117 0.496645 BFGS: 405 15:02:14 1.259086 0.490708 BFGS: 406 15:02:14 1.237261 0.484807 BFGS: 407 15:02:14 1.215641 0.478944 BFGS: 408 15:02:14 1.194227 0.473117 BFGS: 409 15:02:14 1.173018 0.467327 BFGS: 410 15:02:14 1.152015 0.461573 BFGS: 411 15:02:14 1.131216 0.455855 BFGS: 412 15:02:14 1.110621 0.450174 BFGS: 413 15:02:14 1.090230 0.444528 BFGS: 414 15:02:14 1.070044 0.438918 BFGS: 415 15:02:14 1.050060 0.433343 BFGS: 416 15:02:14 1.030280 0.427803 BFGS: 417 15:02:14 1.010703 0.422299 BFGS: 418 15:02:14 0.991328 0.416829 BFGS: 419 15:02:14 0.972155 0.411394 BFGS: 420 15:02:14 0.953184 0.405994 BFGS: 421 15:02:14 0.934415 0.400629 BFGS: 422 15:02:15 0.915847 0.395297 BFGS: 423 15:02:15 0.897479 0.390000 BFGS: 424 15:02:15 0.879312 0.384736 BFGS: 425 15:02:15 0.861346 0.379506 BFGS: 426 15:02:15 0.843579 0.374310 BFGS: 427 15:02:15 0.826011 0.369147 BFGS: 428 15:02:15 0.808642 0.364017 BFGS: 429 15:02:15 0.791472 0.358921 BFGS: 430 15:02:15 0.774500 0.353857 BFGS: 431 15:02:15 0.757726 0.348825 BFGS: 432 15:02:15 0.741150 0.343827 BFGS: 433 15:02:15 0.724770 0.338860 BFGS: 434 15:02:15 0.708588 0.333926 BFGS: 435 15:02:15 0.692601 0.329024 BFGS: 436 15:02:15 0.676811 0.324153 BFGS: 437 15:02:15 0.661216 0.319314 BFGS: 438 15:02:15 0.645817 0.314507 BFGS: 439 15:02:15 0.630612 0.309730 BFGS: 440 15:02:15 0.615601 0.304985 BFGS: 441 15:02:15 0.600784 0.300271 BFGS: 442 15:02:15 0.586161 0.295588 BFGS: 443 15:02:15 0.571731 0.290935 BFGS: 444 15:02:15 0.557494 0.286312 BFGS: 445 15:02:15 0.543448 0.281720 BFGS: 446 15:02:15 0.529595 0.277158 BFGS: 447 15:02:15 0.515933 0.272626 BFGS: 448 15:02:15 0.502462 0.268123 BFGS: 449 15:02:15 0.489182 0.263650 BFGS: 450 15:02:15 0.476091 0.259207 BFGS: 451 15:02:15 0.463191 0.254793 BFGS: 452 15:02:15 0.450479 0.250407 BFGS: 453 15:02:15 0.437957 0.246051 BFGS: 454 15:02:15 0.425622 0.241724 BFGS: 455 15:02:15 0.413476 0.237425 BFGS: 456 15:02:15 0.401517 0.233154 BFGS: 457 15:02:15 0.389745 0.228912 BFGS: 458 15:02:15 0.378160 0.224697 BFGS: 459 15:02:15 0.366760 0.220511 BFGS: 460 15:02:15 0.355547 0.216352 BFGS: 461 15:02:15 0.344519 0.212221 BFGS: 462 15:02:15 0.333675 0.208118 BFGS: 463 15:02:15 0.323016 0.204041 BFGS: 464 15:02:15 0.312540 0.199992 BFGS: 465 15:02:15 0.302248 0.195970 BFGS: 466 15:02:15 0.292139 0.191975 BFGS: 467 15:02:15 0.282212 0.188006 BFGS: 468 15:02:15 0.272467 0.184063 BFGS: 469 15:02:15 0.262903 0.180147 BFGS: 470 15:02:15 0.253521 0.176258 BFGS: 471 15:02:15 0.244319 0.172394 BFGS: 472 15:02:15 0.235298 0.168556 BFGS: 473 15:02:15 0.226456 0.164744 BFGS: 474 15:02:15 0.217793 0.160957 BFGS: 475 15:02:15 0.209309 0.157196 BFGS: 476 15:02:15 0.201003 0.153460 BFGS: 477 15:02:15 0.192874 0.149749 BFGS: 478 15:02:15 0.184923 0.146063 BFGS: 479 15:02:15 0.177149 0.142402 BFGS: 480 15:02:15 0.169551 0.138766 BFGS: 481 15:02:15 0.162129 0.135154 BFGS: 482 15:02:15 0.154882 0.131566 BFGS: 483 15:02:15 0.147810 0.128003 BFGS: 484 15:02:15 0.140912 0.124464 BFGS: 485 15:02:15 0.134188 0.120948 BFGS: 486 15:02:15 0.127638 0.117457 BFGS: 487 15:02:15 0.121260 0.113989 BFGS: 488 15:02:15 0.115055 0.110545 BFGS: 489 15:02:15 0.109022 0.107124 BFGS: 490 15:02:15 0.103160 0.103726 BFGS: 491 15:02:15 0.097470 0.100352 BFGS: 492 15:02:15 0.091949 0.097000 BFGS: 493 15:02:15 0.086599 0.093672 BFGS: 494 15:02:15 0.081418 0.090366 BFGS: 495 15:02:15 0.076406 0.087082 BFGS: 496 15:02:15 0.071562 0.083821 BFGS: 497 15:02:15 0.066887 0.080583 BFGS: 498 15:02:15 0.062379 0.077366 BFGS: 499 15:02:15 0.058038 0.074172 BFGS: 500 15:02:15 0.053863 0.071000 BFGS: 501 15:02:15 0.049854 0.067849 BFGS: 502 15:02:15 0.046011 0.064720 BFGS: 503 15:02:15 0.042333 0.061613 BFGS: 504 15:02:15 0.038819 0.058527 BFGS: 505 15:02:15 0.035470 0.055463 BFGS: 506 15:02:15 0.032283 0.052419 BFGS: 507 15:02:15 0.029260 0.049397 BFGS: 508 15:02:15 0.026398 0.046396 BFGS: 509 15:02:15 0.023699 0.043416 BFGS: 510 15:02:15 0.021161 0.040457 BFGS: 511 15:02:15 0.018784 0.038055 BFGS: 512 15:02:15 0.016567 0.037144 BFGS: 513 15:02:15 0.014509 0.036231 BFGS: 514 15:02:15 0.012611 0.035314 BFGS: 515 15:02:15 0.010871 0.034394 BFGS: 516 15:02:15 0.009289 0.033470 BFGS: 517 15:02:15 0.007864 0.032539 BFGS: 518 15:02:15 0.006596 0.031601 BFGS: 519 15:02:15 0.005461 0.028771 BFGS: 520 15:02:15 0.004435 0.025852 BFGS: 521 15:02:15 0.003517 0.022954 BFGS: 522 15:02:15 0.002706 0.020077 BFGS: 523 15:02:15 0.002002 0.017220 BFGS: 524 15:02:15 0.001405 0.014384 BFGS: 525 15:02:15 0.000914 0.011569 BFGS: 526 15:02:15 0.000529 0.008773 BFGS: 527 15:02:15 0.000249 0.005998 BFGS: 528 15:02:15 0.000073 0.003243 BFGS: 529 15:02:15 0.000002 0.000507 BFGS: 530 15:02:15 0.000000 0.000001 BFGS: 531 15:02:15 0.000000 0.000000 Minimization converged after 531 steps. Maximum force component: 1.8853484224933016e-10 eV/Angstrom Maximum stress component: 1.3034900435119682e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C'] basis = [[0. 0. 0.24805511] [0. 1. 0.75194489] [0.66666667 0.33333333 0.58138845] [0.66666667 0.33333333 0.08527822] [0.33333333 0.66666667 0.91472178] [0.33333333 0.66666667 0.41861155]] cellpar = Cell([[11.013102944258046, -4.943130657950538e-16, 3.754631974967355e-15], [-5.506551472129023, 9.537626924220667, -6.995780615573335e-16], [7.165871795575023e-15, 5.954351711541494e-15, 22.649845666188096]]) forces = [[ 5.96479419e-26 4.95634127e-26 1.88534842e-10] [-5.96479061e-26 -4.95633898e-26 -1.88534842e-10] [ 5.96479570e-26 4.95633866e-26 1.88534842e-10] [-5.96479269e-26 -4.95633343e-26 -1.88534842e-10] [ 5.96479344e-26 4.95634062e-26 1.88534842e-10] [-5.96479269e-26 -4.95633343e-26 -1.88534842e-10]] stress = [-1.30349004e-12 -1.30349004e-12 -8.76507353e-13 1.89915106e-26 7.13386994e-27 -6.46072318e-29] 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