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 15:55:28 644.162111 273.0331 BFGS: 1 15:55:28 617.419449 257.5428 BFGS: 2 15:55:28 591.493416 242.9831 BFGS: 3 15:55:28 566.361775 229.2023 BFGS: 4 15:55:28 539.406749 214.1404 BFGS: 5 15:55:28 516.251216 201.7331 BFGS: 6 15:55:28 496.740407 191.5308 BFGS: 7 15:55:28 480.112134 182.9920 BFGS: 8 15:55:28 465.370351 175.5298 BFGS: 9 15:55:28 451.970176 168.8181 BFGS: 10 15:55:28 439.555788 162.6546 BFGS: 11 15:55:28 427.902862 156.9119 BFGS: 12 15:55:28 416.862117 151.5056 BFGS: 13 15:55:28 406.330111 146.3768 BFGS: 14 15:55:28 396.232910 141.4838 BFGS: 15 15:55:28 386.516365 136.7957 BFGS: 16 15:55:28 377.140035 132.2893 BFGS: 17 15:55:28 368.072960 127.9605 BFGS: 18 15:55:28 359.326404 123.8312 BFGS: 19 15:55:28 350.952800 119.9166 BFGS: 20 15:55:28 342.969189 116.2080 BFGS: 21 15:55:28 335.333506 112.6926 BFGS: 22 15:55:28 328.037249 109.3862 BFGS: 23 15:55:28 321.034256 106.2383 BFGS: 24 15:55:28 314.294876 103.2222 BFGS: 25 15:55:28 307.798088 100.3263 BFGS: 26 15:55:28 301.526948 97.5412 BFGS: 27 15:55:28 295.467453 94.8592 BFGS: 28 15:55:28 289.607809 92.2737 BFGS: 29 15:55:28 283.937916 89.7791 BFGS: 30 15:55:28 278.448995 87.3705 BFGS: 31 15:55:28 273.131882 85.0592 BFGS: 32 15:55:28 268.027545 82.8493 BFGS: 33 15:55:28 263.118191 80.7310 BFGS: 34 15:55:28 258.389439 78.6967 BFGS: 35 15:55:28 253.829664 76.7404 BFGS: 36 15:55:28 249.429065 74.8569 BFGS: 37 15:55:28 245.179038 73.0501 BFGS: 38 15:55:28 241.070355 71.3140 BFGS: 39 15:55:28 237.095063 69.6372 BFGS: 40 15:55:28 233.246881 68.0167 BFGS: 41 15:55:28 229.520154 66.4495 BFGS: 42 15:55:28 225.909665 64.9330 BFGS: 43 15:55:28 222.410524 63.4647 BFGS: 44 15:55:28 219.018090 62.0422 BFGS: 45 15:55:28 215.727914 60.6636 BFGS: 46 15:55:28 212.535701 59.3265 BFGS: 47 15:55:28 209.437286 58.0292 BFGS: 48 15:55:28 206.428605 56.7696 BFGS: 49 15:55:28 203.504524 55.5622 BFGS: 50 15:55:28 200.690186 54.4048 BFGS: 51 15:55:28 197.981231 53.2924 BFGS: 52 15:55:28 195.368755 52.2208 BFGS: 53 15:55:28 192.844858 51.1865 BFGS: 54 15:55:28 190.402445 50.1862 BFGS: 55 15:55:28 188.035068 49.2172 BFGS: 56 15:55:28 185.736815 48.2767 BFGS: 57 15:55:28 183.502212 47.3624 BFGS: 58 15:55:28 181.324780 46.4776 BFGS: 59 15:55:28 179.225657 45.6272 BFGS: 60 15:55:28 177.197302 44.8072 BFGS: 61 15:55:28 175.230898 44.0139 BFGS: 62 15:55:28 173.318799 43.2439 BFGS: 63 15:55:28 171.454267 43.2228 BFGS: 64 15:55:28 169.631275 43.2178 BFGS: 65 15:55:28 167.844363 43.1983 BFGS: 66 15:55:28 166.088521 43.1632 BFGS: 67 15:55:28 164.359111 43.1114 BFGS: 68 15:55:28 162.651799 43.0414 BFGS: 69 15:55:28 160.961967 42.9517 BFGS: 70 15:55:28 159.291986 42.8369 BFGS: 71 15:55:28 157.638555 42.7034 BFGS: 72 15:55:28 156.000207 42.5507 BFGS: 73 15:55:28 154.373512 42.3756 BFGS: 74 15:55:28 152.754152 42.1763 BFGS: 75 15:55:28 151.138100 41.9507 BFGS: 76 15:55:28 149.521585 41.6970 BFGS: 77 15:55:28 147.901067 41.4130 BFGS: 78 15:55:28 146.273226 41.0965 BFGS: 79 15:55:28 144.634966 40.7453 BFGS: 80 15:55:28 142.983424 40.3572 BFGS: 81 15:55:28 141.316003 39.9297 BFGS: 82 15:55:28 139.630413 39.4607 BFGS: 83 15:55:28 137.924722 38.9480 BFGS: 84 15:55:28 136.197426 38.3896 BFGS: 85 15:55:28 134.447519 37.7839 BFGS: 86 15:55:28 132.674575 37.1294 BFGS: 87 15:55:28 130.878820 36.4254 BFGS: 88 15:55:28 129.061208 35.6718 BFGS: 89 15:55:28 127.222621 34.8692 BFGS: 90 15:55:28 125.368027 34.0208 BFGS: 91 15:55:28 123.500477 33.1291 BFGS: 92 15:55:28 121.623780 32.1974 BFGS: 93 15:55:28 119.742421 31.2302 BFGS: 94 15:55:28 117.861438 30.2327 BFGS: 95 15:55:28 115.986270 29.2112 BFGS: 96 15:55:28 114.122573 28.1724 BFGS: 97 15:55:28 112.276036 27.1236 BFGS: 98 15:55:28 110.452187 26.0719 BFGS: 99 15:55:28 108.656226 25.0248 BFGS: 100 15:55:28 106.892876 23.9888 BFGS: 101 15:55:28 105.166275 22.9703 BFGS: 102 15:55:28 103.479912 21.9744 BFGS: 103 15:55:28 101.836593 21.0054 BFGS: 104 15:55:28 100.238664 20.0545 BFGS: 105 15:55:28 98.688027 19.1520 BFGS: 106 15:55:28 97.185706 18.9155 BFGS: 107 15:55:28 95.732426 18.6986 BFGS: 108 15:55:28 94.328504 18.4998 BFGS: 109 15:55:28 92.973936 18.3176 BFGS: 110 15:55:28 91.668473 18.1506 BFGS: 111 15:55:28 90.411693 17.9972 BFGS: 112 15:55:28 89.203064 17.8563 BFGS: 113 15:55:28 88.041987 17.7264 BFGS: 114 15:55:28 86.927831 17.6065 BFGS: 115 15:55:28 85.859953 17.4954 BFGS: 116 15:55:28 84.837706 17.3922 BFGS: 117 15:55:28 83.860414 17.2984 BFGS: 118 15:55:28 82.927115 17.2154 BFGS: 119 15:55:28 82.036946 17.1378 BFGS: 120 15:55:28 81.189058 17.0650 BFGS: 121 15:55:28 80.382476 16.9960 BFGS: 122 15:55:28 79.616037 16.9300 BFGS: 123 15:55:28 78.888325 16.8658 BFGS: 124 15:55:28 78.197582 16.8026 BFGS: 125 15:55:28 77.541597 16.7390 BFGS: 126 15:55:28 76.917563 16.6736 BFGS: 127 15:55:28 76.321885 16.6049 BFGS: 128 15:55:28 75.749905 16.5306 BFGS: 129 15:55:28 75.195500 16.4483 BFGS: 130 15:55:28 74.650451 16.3546 BFGS: 131 15:55:28 74.103439 16.2450 BFGS: 132 15:55:28 73.537232 16.1338 BFGS: 133 15:55:28 72.928681 16.0106 BFGS: 134 15:55:28 72.250584 15.8499 BFGS: 135 15:55:28 71.456988 15.6506 BFGS: 136 15:55:28 70.466595 15.3722 BFGS: 137 15:55:28 69.335388 15.0229 BFGS: 138 15:55:28 68.280751 14.6834 BFGS: 139 15:55:28 67.247645 14.3495 BFGS: 140 15:55:28 66.215459 14.0197 BFGS: 141 15:55:28 65.177637 13.6940 BFGS: 142 15:55:28 64.133353 13.3724 BFGS: 143 15:55:28 63.084138 13.0551 BFGS: 144 15:55:28 62.032475 12.7424 BFGS: 145 15:55:28 60.980695 12.4489 BFGS: 146 15:55:28 59.930374 12.1629 BFGS: 147 15:55:28 58.884100 11.8828 BFGS: 148 15:55:28 57.844344 11.6084 BFGS: 149 15:55:28 56.813335 11.3397 BFGS: 150 15:55:28 55.793044 11.0767 BFGS: 151 15:55:28 54.785174 10.8193 BFGS: 152 15:55:28 53.791167 10.5673 BFGS: 153 15:55:28 52.812219 10.3208 BFGS: 154 15:55:28 51.849300 10.0796 BFGS: 155 15:55:28 50.903175 9.8435 BFGS: 156 15:55:28 49.974433 9.6125 BFGS: 157 15:55:28 49.063507 9.3865 BFGS: 158 15:55:28 48.170696 9.1652 BFGS: 159 15:55:28 47.296187 8.9487 BFGS: 160 15:55:28 46.440074 8.7366 BFGS: 161 15:55:29 45.602371 8.5297 BFGS: 162 15:55:29 44.783135 8.3302 BFGS: 163 15:55:29 43.983110 8.1351 BFGS: 164 15:55:29 43.201952 7.9442 BFGS: 165 15:55:29 42.439311 7.7574 BFGS: 166 15:55:29 41.694836 7.5746 BFGS: 167 15:55:29 40.968173 7.3956 BFGS: 168 15:55:29 40.258972 7.2204 BFGS: 169 15:55:29 39.566887 7.0487 BFGS: 170 15:55:29 38.891576 6.8806 BFGS: 171 15:55:29 38.232702 6.7158 BFGS: 172 15:55:29 37.589936 6.5543 BFGS: 173 15:55:29 36.962375 6.4134 BFGS: 174 15:55:29 36.348551 6.2838 BFGS: 175 15:55:29 35.748271 6.1568 BFGS: 176 15:55:29 35.161122 6.0324 BFGS: 177 15:55:29 34.586723 5.9105 BFGS: 178 15:55:29 34.024718 5.7909 BFGS: 179 15:55:29 33.474775 5.6735 BFGS: 180 15:55:29 32.936585 5.5584 BFGS: 181 15:55:29 32.409857 5.4454 BFGS: 182 15:55:29 31.894317 5.3344 BFGS: 183 15:55:29 31.389707 5.2254 BFGS: 184 15:55:29 30.895781 5.1183 BFGS: 185 15:55:29 30.412310 5.0131 BFGS: 186 15:55:29 29.939071 4.9097 BFGS: 187 15:55:29 29.475856 4.8080 BFGS: 188 15:55:29 29.022464 4.7081 BFGS: 189 15:55:29 28.578705 4.6097 BFGS: 190 15:55:29 28.144395 4.5130 BFGS: 191 15:55:29 27.719359 4.4179 BFGS: 192 15:55:29 27.303428 4.3242 BFGS: 193 15:55:29 26.896442 4.2321 BFGS: 194 15:55:29 26.498243 4.1414 BFGS: 195 15:55:29 26.108682 4.0520 BFGS: 196 15:55:29 25.727614 3.9641 BFGS: 197 15:55:29 25.354899 3.8775 BFGS: 198 15:55:29 24.990402 3.7921 BFGS: 199 15:55:29 24.633992 3.7081 BFGS: 200 15:55:29 24.285187 3.6348 BFGS: 201 15:55:29 23.941950 3.5842 BFGS: 202 15:55:29 23.603538 3.5344 BFGS: 203 15:55:29 23.269867 3.4853 BFGS: 204 15:55:29 22.940858 3.4370 BFGS: 205 15:55:29 22.616434 3.3894 BFGS: 206 15:55:29 22.296522 3.3424 BFGS: 207 15:55:29 21.981048 3.2961 BFGS: 208 15:55:29 21.669945 3.2504 BFGS: 209 15:55:29 21.363146 3.2054 BFGS: 210 15:55:29 21.060586 3.1610 BFGS: 211 15:55:29 20.762202 3.1172 BFGS: 212 15:55:29 20.467934 3.0740 BFGS: 213 15:55:29 20.177723 3.0313 BFGS: 214 15:55:29 19.891513 2.9892 BFGS: 215 15:55:29 19.609246 2.9477 BFGS: 216 15:55:29 19.330871 2.9067 BFGS: 217 15:55:29 19.056334 2.8662 BFGS: 218 15:55:29 18.785584 2.8262 BFGS: 219 15:55:29 18.518572 2.7868 BFGS: 220 15:55:29 18.255249 2.7478 BFGS: 221 15:55:29 17.995569 2.7093 BFGS: 222 15:55:29 17.739485 2.6713 BFGS: 223 15:55:29 17.486953 2.6337 BFGS: 224 15:55:29 17.237928 2.5966 BFGS: 225 15:55:29 16.992369 2.5599 BFGS: 226 15:55:29 16.750234 2.5237 BFGS: 227 15:55:29 16.511481 2.4879 BFGS: 228 15:55:29 16.276072 2.4524 BFGS: 229 15:55:29 16.043967 2.4175 BFGS: 230 15:55:29 15.815127 2.3829 BFGS: 231 15:55:29 15.589517 2.3487 BFGS: 232 15:55:29 15.367099 2.3148 BFGS: 233 15:55:29 15.147838 2.2814 BFGS: 234 15:55:29 14.931699 2.2483 BFGS: 235 15:55:29 14.718647 2.2160 BFGS: 236 15:55:29 14.508649 2.1971 BFGS: 237 15:55:29 14.301672 2.1784 BFGS: 238 15:55:29 14.097685 2.1597 BFGS: 239 15:55:29 13.896618 2.1429 BFGS: 240 15:55:29 13.698357 2.1273 BFGS: 241 15:55:29 13.502886 2.1117 BFGS: 242 15:55:29 13.310164 2.0962 BFGS: 243 15:55:29 13.120149 2.0807 BFGS: 244 15:55:29 12.932803 2.0652 BFGS: 245 15:55:29 12.748087 2.0497 BFGS: 246 15:55:29 12.565965 2.0343 BFGS: 247 15:55:29 12.386402 2.0188 BFGS: 248 15:55:29 12.209363 2.0035 BFGS: 249 15:55:29 12.034816 1.9881 BFGS: 250 15:55:29 11.862728 1.9728 BFGS: 251 15:55:29 11.693068 1.9576 BFGS: 252 15:55:29 11.525807 1.9423 BFGS: 253 15:55:29 11.360915 1.9272 BFGS: 254 15:55:29 11.198363 1.9120 BFGS: 255 15:55:29 11.038123 1.8969 BFGS: 256 15:55:29 10.880170 1.8819 BFGS: 257 15:55:29 10.724476 1.8669 BFGS: 258 15:55:29 10.571017 1.8519 BFGS: 259 15:55:29 10.419766 1.8371 BFGS: 260 15:55:29 10.270701 1.8222 BFGS: 261 15:55:29 10.123796 1.8074 BFGS: 262 15:55:29 9.979029 1.7927 BFGS: 263 15:55:29 9.836377 1.7780 BFGS: 264 15:55:29 9.695818 1.7634 BFGS: 265 15:55:29 9.557329 1.7488 BFGS: 266 15:55:29 9.420891 1.7343 BFGS: 267 15:55:29 9.286340 1.7219 BFGS: 268 15:55:29 9.153474 1.7098 BFGS: 269 15:55:29 9.022275 1.6977 BFGS: 270 15:55:29 8.892727 1.6856 BFGS: 271 15:55:29 8.764813 1.6736 BFGS: 272 15:55:29 8.638518 1.6616 BFGS: 273 15:55:29 8.513827 1.6497 BFGS: 274 15:55:29 8.390724 1.6378 BFGS: 275 15:55:29 8.269195 1.6259 BFGS: 276 15:55:29 8.149224 1.6141 BFGS: 277 15:55:29 8.030796 1.6024 BFGS: 278 15:55:29 7.913898 1.5907 BFGS: 279 15:55:29 7.798516 1.5790 BFGS: 280 15:55:29 7.684634 1.5674 BFGS: 281 15:55:29 7.572241 1.5559 BFGS: 282 15:55:29 7.461321 1.5443 BFGS: 283 15:55:29 7.351861 1.5329 BFGS: 284 15:55:29 7.243849 1.5215 BFGS: 285 15:55:29 7.137272 1.5101 BFGS: 286 15:55:29 7.032115 1.4988 BFGS: 287 15:55:29 6.928368 1.4875 BFGS: 288 15:55:29 6.826017 1.4762 BFGS: 289 15:55:29 6.725050 1.4651 BFGS: 290 15:55:29 6.625456 1.4539 BFGS: 291 15:55:29 6.527221 1.4428 BFGS: 292 15:55:29 6.430334 1.4318 BFGS: 293 15:55:29 6.334784 1.4208 BFGS: 294 15:55:29 6.240559 1.4099 BFGS: 295 15:55:29 6.147648 1.3990 BFGS: 296 15:55:29 6.056039 1.3882 BFGS: 297 15:55:29 5.965722 1.3774 BFGS: 298 15:55:29 5.876686 1.3666 BFGS: 299 15:55:29 5.788919 1.3559 BFGS: 300 15:55:29 5.702412 1.3453 BFGS: 301 15:55:29 5.617154 1.3347 BFGS: 302 15:55:29 5.533134 1.3241 BFGS: 303 15:55:29 5.450342 1.3137 BFGS: 304 15:55:29 5.368769 1.3032 BFGS: 305 15:55:29 5.288404 1.2928 BFGS: 306 15:55:29 5.209237 1.2825 BFGS: 307 15:55:29 5.131259 1.2722 BFGS: 308 15:55:29 5.054461 1.2619 BFGS: 309 15:55:29 4.978832 1.2517 BFGS: 310 15:55:29 4.904363 1.2416 BFGS: 311 15:55:29 4.831046 1.2315 BFGS: 312 15:55:29 4.758871 1.2214 BFGS: 313 15:55:29 4.687829 1.2115 BFGS: 314 15:55:29 4.617911 1.2015 BFGS: 315 15:55:29 4.549108 1.1916 BFGS: 316 15:55:29 4.481413 1.1818 BFGS: 317 15:55:29 4.414815 1.1720 BFGS: 318 15:55:29 4.349307 1.1622 BFGS: 319 15:55:29 4.284880 1.1525 BFGS: 320 15:55:29 4.221527 1.1429 BFGS: 321 15:55:29 4.159238 1.1333 BFGS: 322 15:55:29 4.098006 1.1237 BFGS: 323 15:55:29 4.037822 1.1142 BFGS: 324 15:55:30 3.978680 1.1048 BFGS: 325 15:55:30 3.920570 1.0954 BFGS: 326 15:55:30 3.863486 1.0860 BFGS: 327 15:55:30 3.807419 1.0767 BFGS: 328 15:55:30 3.752363 1.0675 BFGS: 329 15:55:30 3.698309 1.0583 BFGS: 330 15:55:30 3.645250 1.0491 BFGS: 331 15:55:30 3.593179 1.0400 BFGS: 332 15:55:30 3.542088 1.0310 BFGS: 333 15:55:30 3.491971 1.0220 BFGS: 334 15:55:30 3.442821 1.0130 BFGS: 335 15:55:30 3.394629 1.0041 BFGS: 336 15:55:30 3.347391 0.9953 BFGS: 337 15:55:30 3.301097 0.9865 BFGS: 338 15:55:30 3.255743 0.9777 BFGS: 339 15:55:30 3.211321 0.9690 BFGS: 340 15:55:30 3.167824 0.9603 BFGS: 341 15:55:30 3.125245 0.9517 BFGS: 342 15:55:30 3.083580 0.9431 BFGS: 343 15:55:30 3.042819 0.9346 BFGS: 344 15:55:30 3.002959 0.9261 BFGS: 345 15:55:30 2.963991 0.9177 BFGS: 346 15:55:30 2.925911 0.9093 BFGS: 347 15:55:30 2.888711 0.9010 BFGS: 348 15:55:30 2.852385 0.8927 BFGS: 349 15:55:30 2.816928 0.8845 BFGS: 350 15:55:30 2.782333 0.8763 BFGS: 351 15:55:30 2.748595 0.8682 BFGS: 352 15:55:30 2.715413 0.8601 BFGS: 353 15:55:30 2.682442 0.8520 BFGS: 354 15:55:30 2.649683 0.8440 BFGS: 355 15:55:30 2.617136 0.8361 BFGS: 356 15:55:30 2.584801 0.8281 BFGS: 357 15:55:30 2.552678 0.8202 BFGS: 358 15:55:30 2.520766 0.8124 BFGS: 359 15:55:30 2.489066 0.8046 BFGS: 360 15:55:30 2.457579 0.7969 BFGS: 361 15:55:30 2.426303 0.7892 BFGS: 362 15:55:30 2.395239 0.7815 BFGS: 363 15:55:30 2.364387 0.7739 BFGS: 364 15:55:30 2.333747 0.7663 BFGS: 365 15:55:30 2.303319 0.7587 BFGS: 366 15:55:30 2.273103 0.7512 BFGS: 367 15:55:30 2.243099 0.7438 BFGS: 368 15:55:30 2.213306 0.7364 BFGS: 369 15:55:30 2.183726 0.7290 BFGS: 370 15:55:30 2.154357 0.7217 BFGS: 371 15:55:30 2.125199 0.7144 BFGS: 372 15:55:30 2.096254 0.7071 BFGS: 373 15:55:30 2.067520 0.6999 BFGS: 374 15:55:30 2.038998 0.6928 BFGS: 375 15:55:30 2.010687 0.6856 BFGS: 376 15:55:30 1.982587 0.6786 BFGS: 377 15:55:30 1.954699 0.6715 BFGS: 378 15:55:30 1.927022 0.6645 BFGS: 379 15:55:30 1.899557 0.6576 BFGS: 380 15:55:30 1.872302 0.6507 BFGS: 381 15:55:30 1.845258 0.6438 BFGS: 382 15:55:30 1.818425 0.6370 BFGS: 383 15:55:30 1.791803 0.6302 BFGS: 384 15:55:30 1.765391 0.6234 BFGS: 385 15:55:30 1.739190 0.6167 BFGS: 386 15:55:30 1.713199 0.6100 BFGS: 387 15:55:30 1.687418 0.6034 BFGS: 388 15:55:30 1.661847 0.5968 BFGS: 389 15:55:30 1.636486 0.5903 BFGS: 390 15:55:30 1.611335 0.5837 BFGS: 391 15:55:30 1.586393 0.5773 BFGS: 392 15:55:30 1.561660 0.5708 BFGS: 393 15:55:30 1.537137 0.5644 BFGS: 394 15:55:30 1.512822 0.5581 BFGS: 395 15:55:30 1.488716 0.5518 BFGS: 396 15:55:30 1.464818 0.5455 BFGS: 397 15:55:30 1.441129 0.5393 BFGS: 398 15:55:30 1.417648 0.5331 BFGS: 399 15:55:30 1.394375 0.5269 BFGS: 400 15:55:30 1.371309 0.5208 BFGS: 401 15:55:30 1.348451 0.5147 BFGS: 402 15:55:30 1.325799 0.5086 BFGS: 403 15:55:30 1.303355 0.5026 BFGS: 404 15:55:30 1.281117 0.4966 BFGS: 405 15:55:30 1.259086 0.4907 BFGS: 406 15:55:30 1.237261 0.4848 BFGS: 407 15:55:30 1.215641 0.4789 BFGS: 408 15:55:30 1.194227 0.4731 BFGS: 409 15:55:30 1.173018 0.4673 BFGS: 410 15:55:30 1.152015 0.4616 BFGS: 411 15:55:30 1.131216 0.4559 BFGS: 412 15:55:30 1.110621 0.4502 BFGS: 413 15:55:30 1.090230 0.4445 BFGS: 414 15:55:30 1.070044 0.4389 BFGS: 415 15:55:30 1.050060 0.4333 BFGS: 416 15:55:30 1.030280 0.4278 BFGS: 417 15:55:30 1.010703 0.4223 BFGS: 418 15:55:30 0.991328 0.4168 BFGS: 419 15:55:30 0.972155 0.4114 BFGS: 420 15:55:30 0.953184 0.4060 BFGS: 421 15:55:30 0.934415 0.4006 BFGS: 422 15:55:30 0.915847 0.3953 BFGS: 423 15:55:30 0.897479 0.3900 BFGS: 424 15:55:30 0.879312 0.3847 BFGS: 425 15:55:30 0.861346 0.3795 BFGS: 426 15:55:30 0.843579 0.3743 BFGS: 427 15:55:30 0.826011 0.3691 BFGS: 428 15:55:30 0.808642 0.3640 BFGS: 429 15:55:30 0.791472 0.3589 BFGS: 430 15:55:30 0.774500 0.3539 BFGS: 431 15:55:30 0.757726 0.3488 BFGS: 432 15:55:30 0.741150 0.3438 BFGS: 433 15:55:30 0.724770 0.3389 BFGS: 434 15:55:30 0.708588 0.3339 BFGS: 435 15:55:30 0.692601 0.3290 BFGS: 436 15:55:30 0.676811 0.3242 BFGS: 437 15:55:30 0.661216 0.3193 BFGS: 438 15:55:30 0.645817 0.3145 BFGS: 439 15:55:30 0.630612 0.3097 BFGS: 440 15:55:30 0.615601 0.3050 BFGS: 441 15:55:30 0.600784 0.3003 BFGS: 442 15:55:30 0.586161 0.2956 BFGS: 443 15:55:30 0.571731 0.2909 BFGS: 444 15:55:30 0.557494 0.2863 BFGS: 445 15:55:30 0.543448 0.2817 BFGS: 446 15:55:30 0.529595 0.2772 BFGS: 447 15:55:30 0.515933 0.2726 BFGS: 448 15:55:30 0.502462 0.2681 BFGS: 449 15:55:30 0.489182 0.2637 BFGS: 450 15:55:30 0.476091 0.2592 BFGS: 451 15:55:30 0.463191 0.2548 BFGS: 452 15:55:30 0.450479 0.2504 BFGS: 453 15:55:30 0.437957 0.2461 BFGS: 454 15:55:30 0.425622 0.2417 BFGS: 455 15:55:30 0.413476 0.2374 BFGS: 456 15:55:30 0.401517 0.2332 BFGS: 457 15:55:30 0.389745 0.2289 BFGS: 458 15:55:30 0.378160 0.2247 BFGS: 459 15:55:30 0.366760 0.2205 BFGS: 460 15:55:30 0.355547 0.2164 BFGS: 461 15:55:30 0.344519 0.2122 BFGS: 462 15:55:30 0.333675 0.2081 BFGS: 463 15:55:30 0.323016 0.2040 BFGS: 464 15:55:30 0.312540 0.2000 BFGS: 465 15:55:30 0.302248 0.1960 BFGS: 466 15:55:30 0.292139 0.1920 BFGS: 467 15:55:30 0.282212 0.1880 BFGS: 468 15:55:30 0.272467 0.1841 BFGS: 469 15:55:30 0.262903 0.1801 BFGS: 470 15:55:30 0.253521 0.1763 BFGS: 471 15:55:30 0.244319 0.1724 BFGS: 472 15:55:30 0.235298 0.1686 BFGS: 473 15:55:30 0.226456 0.1647 BFGS: 474 15:55:30 0.217793 0.1610 BFGS: 475 15:55:30 0.209309 0.1572 BFGS: 476 15:55:30 0.201003 0.1535 BFGS: 477 15:55:30 0.192874 0.1497 BFGS: 478 15:55:30 0.184923 0.1461 BFGS: 479 15:55:30 0.177149 0.1424 BFGS: 480 15:55:30 0.169551 0.1388 BFGS: 481 15:55:30 0.162129 0.1352 BFGS: 482 15:55:30 0.154882 0.1316 BFGS: 483 15:55:30 0.147810 0.1280 BFGS: 484 15:55:30 0.140912 0.1245 BFGS: 485 15:55:30 0.134188 0.1209 BFGS: 486 15:55:30 0.127638 0.1175 BFGS: 487 15:55:30 0.121260 0.1140 BFGS: 488 15:55:30 0.115055 0.1105 BFGS: 489 15:55:30 0.109022 0.1071 BFGS: 490 15:55:30 0.103160 0.1037 BFGS: 491 15:55:30 0.097470 0.1004 BFGS: 492 15:55:30 0.091949 0.0970 BFGS: 493 15:55:30 0.086599 0.0937 BFGS: 494 15:55:30 0.081418 0.0904 BFGS: 495 15:55:31 0.076406 0.0871 BFGS: 496 15:55:31 0.071562 0.0838 BFGS: 497 15:55:31 0.066887 0.0806 BFGS: 498 15:55:31 0.062379 0.0774 BFGS: 499 15:55:31 0.058038 0.0742 BFGS: 500 15:55:31 0.053863 0.0710 BFGS: 501 15:55:31 0.049854 0.0678 BFGS: 502 15:55:31 0.046011 0.0647 BFGS: 503 15:55:31 0.042333 0.0616 BFGS: 504 15:55:31 0.038819 0.0585 BFGS: 505 15:55:31 0.035470 0.0555 BFGS: 506 15:55:31 0.032283 0.0524 BFGS: 507 15:55:31 0.029260 0.0494 BFGS: 508 15:55:31 0.026398 0.0464 BFGS: 509 15:55:31 0.023699 0.0434 BFGS: 510 15:55:31 0.021161 0.0405 BFGS: 511 15:55:31 0.018784 0.0381 BFGS: 512 15:55:31 0.016567 0.0371 BFGS: 513 15:55:31 0.014509 0.0362 BFGS: 514 15:55:31 0.012611 0.0353 BFGS: 515 15:55:31 0.010871 0.0344 BFGS: 516 15:55:31 0.009289 0.0335 BFGS: 517 15:55:31 0.007864 0.0325 BFGS: 518 15:55:31 0.006596 0.0316 BFGS: 519 15:55:31 0.005461 0.0288 BFGS: 520 15:55:31 0.004435 0.0259 BFGS: 521 15:55:31 0.003517 0.0230 BFGS: 522 15:55:31 0.002706 0.0201 BFGS: 523 15:55:31 0.002002 0.0172 BFGS: 524 15:55:31 0.001405 0.0144 BFGS: 525 15:55:31 0.000914 0.0116 BFGS: 526 15:55:31 0.000529 0.0088 BFGS: 527 15:55:31 0.000249 0.0060 BFGS: 528 15:55:31 0.000073 0.0032 BFGS: 529 15:55:31 0.000002 0.0005 BFGS: 530 15:55:31 0.000000 0.0000 BFGS: 531 15:55:31 0.000000 0.0000 Minimization converged after 531 steps. Maximum force component: 1.8853409971073117e-10 eV/Angstrom Maximum stress component: 1.3034849097452364e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C'] basis = [[3.09270572e-30 3.46349786e-30 2.48055112e-01] [0.00000000e+00 1.00000000e+00 7.51944888e-01] [6.66666667e-01 3.33333333e-01 5.81388446e-01] [6.66666667e-01 3.33333333e-01 8.52782212e-02] [3.33333333e-01 6.66666667e-01 9.14721779e-01] [3.33333333e-01 6.66666667e-01 4.18611554e-01]] cellpar = Cell([[11.013102944238252, -8.68182149169534e-16, 2.7633565100800834e-15], [-5.506551472119126, 9.537626924203522, -3.0870336727767504e-16], [7.97912674970298e-15, 3.489532047070143e-15, 22.64984566627249]]) forces = [[ 6.64171560e-26 2.90463563e-26 1.88534100e-10] [-6.64171824e-26 -2.90463498e-26 -1.88534100e-10] [ 6.64171937e-26 2.90463432e-26 1.88534100e-10] [-6.64171560e-26 -2.90463563e-26 -1.88534100e-10] [ 6.64171729e-26 2.90463596e-26 1.88534100e-10] [-6.64171937e-26 -2.90463171e-26 -1.88534100e-10]] stress = [-1.30348491e-12 -1.30348491e-12 -8.76503901e-13 1.99853569e-26 7.49852855e-27 -6.27822034e-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