element(s): ['C'] AFLOW prototype label: A_hP4_194_bc Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4677', '3.3769097'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 8.3332]] ========================================= Step Time Energy fmax BFGS: 0 15:23:30 428.808795 272.8358 BFGS: 1 15:23:30 402.467790 250.0052 BFGS: 2 15:23:30 377.308537 229.1849 BFGS: 3 15:23:30 355.855708 212.0232 BFGS: 4 15:23:30 338.819611 198.7244 BFGS: 5 15:23:30 323.957855 187.3624 BFGS: 6 15:23:30 310.560019 177.2562 BFGS: 7 15:23:30 298.113300 167.9656 BFGS: 8 15:23:30 286.340959 159.2544 BFGS: 9 15:23:30 275.079082 150.9830 BFGS: 10 15:23:30 264.223824 143.0635 BFGS: 11 15:23:30 253.705753 135.4420 BFGS: 12 15:23:30 243.484707 128.1825 BFGS: 13 15:23:30 233.836496 121.3943 BFGS: 14 15:23:30 224.639082 115.0445 BFGS: 15 15:23:30 215.836584 109.0855 BFGS: 16 15:23:30 207.394859 103.4248 BFGS: 17 15:23:30 199.256926 98.0169 BFGS: 18 15:23:30 191.380728 92.8281 BFGS: 19 15:23:30 183.734256 87.8330 BFGS: 20 15:23:30 176.292252 83.0276 BFGS: 21 15:23:30 169.027009 78.4118 BFGS: 22 15:23:30 161.911554 73.9387 BFGS: 23 15:23:30 154.952647 69.6283 BFGS: 24 15:23:30 148.209531 65.4968 BFGS: 25 15:23:30 141.657023 61.5252 BFGS: 26 15:23:30 135.316833 57.7231 BFGS: 27 15:23:30 129.388265 54.2046 BFGS: 28 15:23:30 123.840155 50.9550 BFGS: 29 15:23:30 118.633369 47.9972 BFGS: 30 15:23:30 113.726980 45.2682 BFGS: 31 15:23:30 109.101050 42.7302 BFGS: 32 15:23:30 104.737404 40.3673 BFGS: 33 15:23:30 100.619078 38.1645 BFGS: 34 15:23:31 96.730264 36.1088 BFGS: 35 15:23:31 93.056238 34.1880 BFGS: 36 15:23:31 89.583302 32.3913 BFGS: 37 15:23:31 86.298715 30.7085 BFGS: 38 15:23:31 83.190636 29.1309 BFGS: 39 15:23:31 80.248063 27.6500 BFGS: 40 15:23:31 77.460774 26.2586 BFGS: 41 15:23:31 74.817289 24.9903 BFGS: 42 15:23:31 72.305455 23.8110 BFGS: 43 15:23:31 69.913640 22.7019 BFGS: 44 15:23:31 67.634804 21.6563 BFGS: 45 15:23:31 65.462470 20.6812 BFGS: 46 15:23:31 63.388043 19.7873 BFGS: 47 15:23:31 61.405223 18.9430 BFGS: 48 15:23:31 59.508971 18.1447 BFGS: 49 15:23:31 57.693960 17.3950 BFGS: 50 15:23:31 55.954271 16.6855 BFGS: 51 15:23:31 54.285942 16.0129 BFGS: 52 15:23:31 52.685369 15.3746 BFGS: 53 15:23:31 51.149178 14.7682 BFGS: 54 15:23:31 49.674212 14.1918 BFGS: 55 15:23:31 48.257512 13.6432 BFGS: 56 15:23:31 46.896306 13.1208 BFGS: 57 15:23:31 45.587992 12.6228 BFGS: 58 15:23:31 44.330126 12.1477 BFGS: 59 15:23:31 43.120411 11.6940 BFGS: 60 15:23:31 41.956688 11.2605 BFGS: 61 15:23:31 40.836925 10.8459 BFGS: 62 15:23:31 39.759208 10.4491 BFGS: 63 15:23:31 38.721732 10.0690 BFGS: 64 15:23:31 37.721699 9.7299 BFGS: 65 15:23:31 36.755757 9.4089 BFGS: 66 15:23:31 35.822432 9.1011 BFGS: 67 15:23:31 34.920355 8.8059 BFGS: 68 15:23:31 34.048235 8.5226 BFGS: 69 15:23:31 33.204851 8.2503 BFGS: 70 15:23:31 32.389048 7.9887 BFGS: 71 15:23:31 31.599735 7.7370 BFGS: 72 15:23:31 30.835876 7.4948 BFGS: 73 15:23:31 30.096418 7.2624 BFGS: 74 15:23:31 29.379857 7.0398 BFGS: 75 15:23:31 28.685224 6.8251 BFGS: 76 15:23:31 28.011740 6.6179 BFGS: 77 15:23:31 27.358669 6.4180 BFGS: 78 15:23:31 26.725308 6.2249 BFGS: 79 15:23:31 26.110990 6.0383 BFGS: 80 15:23:31 25.515081 5.8579 BFGS: 81 15:23:31 24.936978 5.6833 BFGS: 82 15:23:31 24.375877 5.5245 BFGS: 83 15:23:31 23.829547 5.3833 BFGS: 84 15:23:31 23.297161 5.2468 BFGS: 85 15:23:31 22.778270 5.1146 BFGS: 86 15:23:31 22.272444 4.9865 BFGS: 87 15:23:31 21.779273 4.8625 BFGS: 88 15:23:31 21.298368 4.7423 BFGS: 89 15:23:31 20.829353 4.6257 BFGS: 90 15:23:31 20.371873 4.5127 BFGS: 91 15:23:31 19.925588 4.4029 BFGS: 92 15:23:31 19.490170 4.2963 BFGS: 93 15:23:31 19.065308 4.1928 BFGS: 94 15:23:31 18.650703 4.0922 BFGS: 95 15:23:31 18.246069 3.9943 BFGS: 96 15:23:31 17.851131 3.8992 BFGS: 97 15:23:31 17.465625 3.8066 BFGS: 98 15:23:31 17.089299 3.7165 BFGS: 99 15:23:31 16.721910 3.6288 BFGS: 100 15:23:31 16.363224 3.5434 BFGS: 101 15:23:31 16.013017 3.4601 BFGS: 102 15:23:31 15.671071 3.3790 BFGS: 103 15:23:31 15.337144 3.2999 BFGS: 104 15:23:31 15.011030 3.2227 BFGS: 105 15:23:31 14.692537 3.1475 BFGS: 106 15:23:31 14.381479 3.0740 BFGS: 107 15:23:31 14.077679 3.0023 BFGS: 108 15:23:31 13.780964 2.9323 BFGS: 109 15:23:31 13.491169 2.8639 BFGS: 110 15:23:31 13.208133 2.7971 BFGS: 111 15:23:31 12.931702 2.7318 BFGS: 112 15:23:31 12.661726 2.6680 BFGS: 113 15:23:31 12.398060 2.6056 BFGS: 114 15:23:31 12.140565 2.5445 BFGS: 115 15:23:31 11.889106 2.4849 BFGS: 116 15:23:31 11.643552 2.4264 BFGS: 117 15:23:31 11.403776 2.3693 BFGS: 118 15:23:31 11.169655 2.3133 BFGS: 119 15:23:31 10.941070 2.2586 BFGS: 120 15:23:31 10.717907 2.2049 BFGS: 121 15:23:31 10.500053 2.1524 BFGS: 122 15:23:31 10.287400 2.1009 BFGS: 123 15:23:31 10.079842 2.0504 BFGS: 124 15:23:31 9.877278 2.0010 BFGS: 125 15:23:31 9.679608 1.9525 BFGS: 126 15:23:31 9.486737 1.9050 BFGS: 127 15:23:31 9.298570 1.8585 BFGS: 128 15:23:31 9.115017 1.8128 BFGS: 129 15:23:31 8.935988 1.7679 BFGS: 130 15:23:31 8.761399 1.7240 BFGS: 131 15:23:31 8.591165 1.6808 BFGS: 132 15:23:31 8.425203 1.6390 BFGS: 133 15:23:31 8.263061 1.6039 BFGS: 134 15:23:31 8.104395 1.5695 BFGS: 135 15:23:31 7.949140 1.5357 BFGS: 136 15:23:31 7.797234 1.5025 BFGS: 137 15:23:31 7.648615 1.4699 BFGS: 138 15:23:31 7.503225 1.4380 BFGS: 139 15:23:31 7.361005 1.4065 BFGS: 140 15:23:31 7.221899 1.3757 BFGS: 141 15:23:31 7.085852 1.3454 BFGS: 142 15:23:31 6.952810 1.3156 BFGS: 143 15:23:31 6.822720 1.2863 BFGS: 144 15:23:31 6.695533 1.2575 BFGS: 145 15:23:31 6.571197 1.2293 BFGS: 146 15:23:31 6.449665 1.2015 BFGS: 147 15:23:31 6.330889 1.1741 BFGS: 148 15:23:31 6.214823 1.1473 BFGS: 149 15:23:31 6.101421 1.1208 BFGS: 150 15:23:31 5.990640 1.0949 BFGS: 151 15:23:31 5.882437 1.0693 BFGS: 152 15:23:31 5.776768 1.0441 BFGS: 153 15:23:31 5.673595 1.0194 BFGS: 154 15:23:31 5.572875 0.9951 BFGS: 155 15:23:31 5.474570 0.9711 BFGS: 156 15:23:31 5.378641 0.9475 BFGS: 157 15:23:31 5.285051 0.9243 BFGS: 158 15:23:31 5.193762 0.9015 BFGS: 159 15:23:31 5.104740 0.8790 BFGS: 160 15:23:31 5.017949 0.8569 BFGS: 161 15:23:31 4.933353 0.8351 BFGS: 162 15:23:31 4.850921 0.8136 BFGS: 163 15:23:31 4.770618 0.7925 BFGS: 164 15:23:31 4.692400 0.7732 BFGS: 165 15:23:31 4.615618 0.7624 BFGS: 166 15:23:31 4.539908 0.7518 BFGS: 167 15:23:31 4.465252 0.7413 BFGS: 168 15:23:31 4.391635 0.7310 BFGS: 169 15:23:31 4.319040 0.7209 BFGS: 170 15:23:31 4.247453 0.7109 BFGS: 171 15:23:31 4.176857 0.7010 BFGS: 172 15:23:31 4.107239 0.6913 BFGS: 173 15:23:31 4.038584 0.6818 BFGS: 174 15:23:31 3.970878 0.6724 BFGS: 175 15:23:31 3.904107 0.6631 BFGS: 176 15:23:31 3.838257 0.6539 BFGS: 177 15:23:31 3.773315 0.6449 BFGS: 178 15:23:31 3.709269 0.6360 BFGS: 179 15:23:31 3.646105 0.6273 BFGS: 180 15:23:31 3.583811 0.6186 BFGS: 181 15:23:31 3.522375 0.6101 BFGS: 182 15:23:31 3.461785 0.6017 BFGS: 183 15:23:31 3.402029 0.5934 BFGS: 184 15:23:31 3.343095 0.5853 BFGS: 185 15:23:31 3.284973 0.5772 BFGS: 186 15:23:31 3.227651 0.5693 BFGS: 187 15:23:31 3.171118 0.5614 BFGS: 188 15:23:31 3.115364 0.5537 BFGS: 189 15:23:31 3.060379 0.5460 BFGS: 190 15:23:31 3.006152 0.5385 BFGS: 191 15:23:31 2.952673 0.5311 BFGS: 192 15:23:31 2.899932 0.5238 BFGS: 193 15:23:31 2.847919 0.5165 BFGS: 194 15:23:31 2.796626 0.5094 BFGS: 195 15:23:31 2.746042 0.5023 BFGS: 196 15:23:31 2.696159 0.4954 BFGS: 197 15:23:31 2.646967 0.4885 BFGS: 198 15:23:31 2.598458 0.4817 BFGS: 199 15:23:31 2.550623 0.4750 BFGS: 200 15:23:31 2.503453 0.4684 BFGS: 201 15:23:31 2.456941 0.4619 BFGS: 202 15:23:31 2.411077 0.4554 BFGS: 203 15:23:31 2.365855 0.4491 BFGS: 204 15:23:31 2.321265 0.4428 BFGS: 205 15:23:31 2.277300 0.4366 BFGS: 206 15:23:31 2.233952 0.4304 BFGS: 207 15:23:31 2.191214 0.4244 BFGS: 208 15:23:31 2.149079 0.4184 BFGS: 209 15:23:31 2.107538 0.4125 BFGS: 210 15:23:31 2.066585 0.4066 BFGS: 211 15:23:31 2.026213 0.4008 BFGS: 212 15:23:31 1.986415 0.3951 BFGS: 213 15:23:31 1.947184 0.3895 BFGS: 214 15:23:31 1.908513 0.3839 BFGS: 215 15:23:31 1.870395 0.3784 BFGS: 216 15:23:31 1.832825 0.3730 BFGS: 217 15:23:31 1.795795 0.3676 BFGS: 218 15:23:31 1.759300 0.3623 BFGS: 219 15:23:31 1.723333 0.3571 BFGS: 220 15:23:31 1.687888 0.3519 BFGS: 221 15:23:31 1.652959 0.3467 BFGS: 222 15:23:31 1.618539 0.3417 BFGS: 223 15:23:31 1.584625 0.3366 BFGS: 224 15:23:32 1.551208 0.3317 BFGS: 225 15:23:32 1.518285 0.3268 BFGS: 226 15:23:32 1.485848 0.3219 BFGS: 227 15:23:32 1.453894 0.3172 BFGS: 228 15:23:32 1.422416 0.3124 BFGS: 229 15:23:32 1.391408 0.3077 BFGS: 230 15:23:32 1.360867 0.3031 BFGS: 231 15:23:32 1.330786 0.2985 BFGS: 232 15:23:32 1.301161 0.2940 BFGS: 233 15:23:32 1.271986 0.2895 BFGS: 234 15:23:32 1.243257 0.2851 BFGS: 235 15:23:32 1.214968 0.2807 BFGS: 236 15:23:32 1.187115 0.2764 BFGS: 237 15:23:32 1.159693 0.2721 BFGS: 238 15:23:32 1.132698 0.2678 BFGS: 239 15:23:32 1.106124 0.2636 BFGS: 240 15:23:32 1.079968 0.2595 BFGS: 241 15:23:32 1.054225 0.2554 BFGS: 242 15:23:32 1.028890 0.2513 BFGS: 243 15:23:32 1.003959 0.2473 BFGS: 244 15:23:32 0.979427 0.2433 BFGS: 245 15:23:32 0.955292 0.2394 BFGS: 246 15:23:32 0.931547 0.2355 BFGS: 247 15:23:32 0.908190 0.2316 BFGS: 248 15:23:32 0.885216 0.2278 BFGS: 249 15:23:32 0.862621 0.2241 BFGS: 250 15:23:32 0.840402 0.2203 BFGS: 251 15:23:32 0.818553 0.2166 BFGS: 252 15:23:32 0.797073 0.2130 BFGS: 253 15:23:32 0.775955 0.2094 BFGS: 254 15:23:32 0.755198 0.2058 BFGS: 255 15:23:32 0.734797 0.2022 BFGS: 256 15:23:32 0.714749 0.1987 BFGS: 257 15:23:32 0.695050 0.1953 BFGS: 258 15:23:32 0.675696 0.1918 BFGS: 259 15:23:32 0.656684 0.1884 BFGS: 260 15:23:32 0.638011 0.1851 BFGS: 261 15:23:32 0.619673 0.1817 BFGS: 262 15:23:32 0.601666 0.1784 BFGS: 263 15:23:32 0.583988 0.1751 BFGS: 264 15:23:32 0.566635 0.1719 BFGS: 265 15:23:32 0.549604 0.1687 BFGS: 266 15:23:32 0.532891 0.1655 BFGS: 267 15:23:32 0.516495 0.1624 BFGS: 268 15:23:32 0.500410 0.1593 BFGS: 269 15:23:32 0.484635 0.1562 BFGS: 270 15:23:32 0.469166 0.1532 BFGS: 271 15:23:32 0.454001 0.1501 BFGS: 272 15:23:32 0.439135 0.1472 BFGS: 273 15:23:32 0.424568 0.1442 BFGS: 274 15:23:32 0.410294 0.1413 BFGS: 275 15:23:32 0.396313 0.1384 BFGS: 276 15:23:32 0.382620 0.1355 BFGS: 277 15:23:32 0.369213 0.1326 BFGS: 278 15:23:32 0.356090 0.1298 BFGS: 279 15:23:32 0.343247 0.1270 BFGS: 280 15:23:32 0.330682 0.1243 BFGS: 281 15:23:32 0.318393 0.1215 BFGS: 282 15:23:32 0.306376 0.1188 BFGS: 283 15:23:32 0.294629 0.1161 BFGS: 284 15:23:32 0.283149 0.1135 BFGS: 285 15:23:32 0.271935 0.1108 BFGS: 286 15:23:32 0.260983 0.1082 BFGS: 287 15:23:32 0.250291 0.1056 BFGS: 288 15:23:32 0.239856 0.1031 BFGS: 289 15:23:32 0.229677 0.1005 BFGS: 290 15:23:32 0.219750 0.0980 BFGS: 291 15:23:32 0.210074 0.0955 BFGS: 292 15:23:32 0.200646 0.0930 BFGS: 293 15:23:32 0.191464 0.0906 BFGS: 294 15:23:32 0.182525 0.0882 BFGS: 295 15:23:32 0.173828 0.0858 BFGS: 296 15:23:32 0.165369 0.0834 BFGS: 297 15:23:32 0.157148 0.0810 BFGS: 298 15:23:32 0.149161 0.0787 BFGS: 299 15:23:32 0.141407 0.0764 BFGS: 300 15:23:32 0.133883 0.0741 BFGS: 301 15:23:32 0.126588 0.0718 BFGS: 302 15:23:32 0.119518 0.0696 BFGS: 303 15:23:32 0.112673 0.0673 BFGS: 304 15:23:32 0.106051 0.0651 BFGS: 305 15:23:32 0.099648 0.0629 BFGS: 306 15:23:32 0.093464 0.0608 BFGS: 307 15:23:32 0.087495 0.0586 BFGS: 308 15:23:32 0.081742 0.0565 BFGS: 309 15:23:32 0.076200 0.0544 BFGS: 310 15:23:32 0.070869 0.0523 BFGS: 311 15:23:32 0.065747 0.0502 BFGS: 312 15:23:32 0.060832 0.0481 BFGS: 313 15:23:32 0.056121 0.0461 BFGS: 314 15:23:32 0.051614 0.0441 BFGS: 315 15:23:32 0.047308 0.0421 BFGS: 316 15:23:32 0.043202 0.0401 BFGS: 317 15:23:32 0.039293 0.0381 BFGS: 318 15:23:32 0.035581 0.0361 BFGS: 319 15:23:32 0.032063 0.0342 BFGS: 320 15:23:32 0.028738 0.0323 BFGS: 321 15:23:32 0.025603 0.0304 BFGS: 322 15:23:32 0.022658 0.0285 BFGS: 323 15:23:32 0.019901 0.0266 BFGS: 324 15:23:32 0.017330 0.0248 BFGS: 325 15:23:32 0.014944 0.0229 BFGS: 326 15:23:32 0.012740 0.0211 BFGS: 327 15:23:32 0.010718 0.0193 BFGS: 328 15:23:32 0.008875 0.0175 BFGS: 329 15:23:32 0.007211 0.0158 BFGS: 330 15:23:32 0.005723 0.0140 BFGS: 331 15:23:32 0.004411 0.0123 BFGS: 332 15:23:32 0.003272 0.0105 BFGS: 333 15:23:32 0.002305 0.0088 BFGS: 334 15:23:32 0.001510 0.0071 BFGS: 335 15:23:32 0.000883 0.0054 BFGS: 336 15:23:32 0.000425 0.0037 BFGS: 337 15:23:32 0.000133 0.0021 BFGS: 338 15:23:32 0.000006 0.0004 BFGS: 339 15:23:32 0.000000 0.0000 BFGS: 340 15:23:32 0.000000 0.0000 Minimization converged after 340 steps. Maximum force component: 2.8311170066499362e-33 eV/Angstrom Maximum stress component: 1.820852037459889e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C'] basis = [[0.00000000e+00 1.59525359e-34 2.50000000e-01] [8.41963556e-34 0.00000000e+00 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[12.730573383473123, -1.9009829385281247e-16, 7.561481663714401e-35], [-6.365286691736562, 11.024999954829742, -6.671941817751525e-35], [1.5643111936823844e-35, 5.336617010013183e-34, 22.29901171144135]]) forces = [[-1.63454617e-33 2.83111701e-33 -1.71329234e-68] [ 2.45181925e-33 1.41555850e-33 2.23492199e-69] [ 1.63454617e-33 -2.83111701e-33 1.71329234e-68] [-2.45181925e-33 -1.41555850e-33 -2.23492199e-69]] stress = [-1.82085204e-11 -1.82085204e-11 -2.08755769e-80 4.35767741e-46 1.27735671e-47 -4.29445309e-27] 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