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 15:30:22 428.808795 272.835771 BFGS: 1 15:30:22 402.467790 250.005240 BFGS: 2 15:30:22 377.308537 229.184904 BFGS: 3 15:30:22 355.855708 212.023221 BFGS: 4 15:30:22 338.819611 198.724365 BFGS: 5 15:30:22 323.957855 187.362435 BFGS: 6 15:30:22 310.560019 177.256217 BFGS: 7 15:30:22 298.113300 167.965645 BFGS: 8 15:30:22 286.340959 159.254373 BFGS: 9 15:30:22 275.079082 150.982999 BFGS: 10 15:30:22 264.223824 143.063531 BFGS: 11 15:30:22 253.705753 135.441969 BFGS: 12 15:30:22 243.484707 128.182499 BFGS: 13 15:30:22 233.836496 121.394325 BFGS: 14 15:30:22 224.639082 115.044500 BFGS: 15 15:30:22 215.836584 109.085465 BFGS: 16 15:30:22 207.394859 103.424807 BFGS: 17 15:30:22 199.256926 98.016865 BFGS: 18 15:30:22 191.380728 92.828084 BFGS: 19 15:30:22 183.734256 87.833036 BFGS: 20 15:30:22 176.292252 83.027637 BFGS: 21 15:30:22 169.027009 78.411828 BFGS: 22 15:30:22 161.911554 73.938684 BFGS: 23 15:30:22 154.952647 69.628300 BFGS: 24 15:30:22 148.209531 65.496821 BFGS: 25 15:30:22 141.657023 61.525186 BFGS: 26 15:30:22 135.316833 57.723104 BFGS: 27 15:30:22 129.388265 54.204577 BFGS: 28 15:30:22 123.840155 50.954973 BFGS: 29 15:30:22 118.633369 47.997237 BFGS: 30 15:30:22 113.726980 45.268159 BFGS: 31 15:30:22 109.101050 42.730235 BFGS: 32 15:30:22 104.737404 40.367254 BFGS: 33 15:30:22 100.619078 38.164546 BFGS: 34 15:30:22 96.730264 36.108822 BFGS: 35 15:30:22 93.056238 34.188035 BFGS: 36 15:30:22 89.583302 32.391251 BFGS: 37 15:30:22 86.298715 30.708542 BFGS: 38 15:30:22 83.190636 29.130878 BFGS: 39 15:30:22 80.248063 27.650045 BFGS: 40 15:30:22 77.460774 26.258562 BFGS: 41 15:30:22 74.817289 24.990255 BFGS: 42 15:30:22 72.305455 23.810955 BFGS: 43 15:30:22 69.913640 22.701895 BFGS: 44 15:30:22 67.634804 21.656318 BFGS: 45 15:30:22 65.462470 20.681176 BFGS: 46 15:30:22 63.388043 19.787296 BFGS: 47 15:30:22 61.405223 18.943000 BFGS: 48 15:30:22 59.508971 18.144744 BFGS: 49 15:30:22 57.693960 17.394971 BFGS: 50 15:30:22 55.954271 16.685517 BFGS: 51 15:30:22 54.285942 16.012882 BFGS: 52 15:30:22 52.685369 15.374556 BFGS: 53 15:30:22 51.149178 14.768230 BFGS: 54 15:30:22 49.674212 14.191776 BFGS: 55 15:30:22 48.257512 13.643234 BFGS: 56 15:30:22 46.896306 13.120795 BFGS: 57 15:30:22 45.587992 12.622789 BFGS: 58 15:30:22 44.330126 12.147673 BFGS: 59 15:30:22 43.120411 11.694021 BFGS: 60 15:30:22 41.956688 11.260512 BFGS: 61 15:30:22 40.836925 10.845923 BFGS: 62 15:30:22 39.759208 10.449119 BFGS: 63 15:30:22 38.721732 10.069049 BFGS: 64 15:30:22 37.721699 9.729934 BFGS: 65 15:30:22 36.755757 9.408879 BFGS: 66 15:30:22 35.822432 9.101131 BFGS: 67 15:30:22 34.920355 8.805925 BFGS: 68 15:30:22 34.048235 8.522550 BFGS: 69 15:30:22 33.204851 8.250344 BFGS: 70 15:30:22 32.389048 7.988691 BFGS: 71 15:30:22 31.599735 7.737014 BFGS: 72 15:30:22 30.835876 7.494776 BFGS: 73 15:30:22 30.096418 7.262448 BFGS: 74 15:30:22 29.379857 7.039767 BFGS: 75 15:30:22 28.685224 6.825067 BFGS: 76 15:30:22 28.011740 6.617940 BFGS: 77 15:30:22 27.358669 6.418003 BFGS: 78 15:30:22 26.725308 6.224898 BFGS: 79 15:30:22 26.110990 6.038289 BFGS: 80 15:30:22 25.515081 5.857860 BFGS: 81 15:30:22 24.936978 5.683316 BFGS: 82 15:30:22 24.375877 5.524544 BFGS: 83 15:30:22 23.829547 5.383343 BFGS: 84 15:30:22 23.297161 5.246751 BFGS: 85 15:30:22 22.778270 5.114552 BFGS: 86 15:30:22 22.272444 4.986539 BFGS: 87 15:30:22 21.779273 4.862519 BFGS: 88 15:30:22 21.298368 4.742310 BFGS: 89 15:30:22 20.829353 4.625742 BFGS: 90 15:30:22 20.371873 4.512652 BFGS: 91 15:30:22 19.925588 4.402888 BFGS: 92 15:30:22 19.490170 4.296306 BFGS: 93 15:30:22 19.065308 4.192771 BFGS: 94 15:30:23 18.650703 4.092154 BFGS: 95 15:30:23 18.246069 3.994334 BFGS: 96 15:30:23 17.851131 3.899196 BFGS: 97 15:30:23 17.465625 3.806632 BFGS: 98 15:30:23 17.089299 3.716537 BFGS: 99 15:30:23 16.721910 3.628816 BFGS: 100 15:30:23 16.363224 3.543375 BFGS: 101 15:30:23 16.013017 3.460126 BFGS: 102 15:30:23 15.671071 3.378987 BFGS: 103 15:30:23 15.337144 3.299878 BFGS: 104 15:30:23 15.011030 3.222724 BFGS: 105 15:30:23 14.692537 3.147453 BFGS: 106 15:30:23 14.381479 3.073998 BFGS: 107 15:30:23 14.077679 3.002294 BFGS: 108 15:30:23 13.780964 2.932278 BFGS: 109 15:30:23 13.491169 2.863893 BFGS: 110 15:30:23 13.208133 2.797082 BFGS: 111 15:30:23 12.931702 2.731791 BFGS: 112 15:30:23 12.661726 2.667971 BFGS: 113 15:30:23 12.398060 2.605571 BFGS: 114 15:30:23 12.140565 2.544547 BFGS: 115 15:30:23 11.889106 2.484852 BFGS: 116 15:30:23 11.643552 2.426445 BFGS: 117 15:30:23 11.403776 2.369285 BFGS: 118 15:30:23 11.169655 2.313332 BFGS: 119 15:30:23 10.941070 2.258551 BFGS: 120 15:30:23 10.717907 2.204904 BFGS: 121 15:30:23 10.500053 2.152359 BFGS: 122 15:30:23 10.287400 2.100881 BFGS: 123 15:30:23 10.079842 2.050440 BFGS: 124 15:30:23 9.877278 2.001005 BFGS: 125 15:30:23 9.679608 1.952547 BFGS: 126 15:30:23 9.486737 1.905038 BFGS: 127 15:30:23 9.298570 1.858452 BFGS: 128 15:30:23 9.115017 1.812763 BFGS: 129 15:30:23 8.935988 1.767946 BFGS: 130 15:30:23 8.761399 1.723977 BFGS: 131 15:30:23 8.591165 1.680834 BFGS: 132 15:30:23 8.425203 1.639025 BFGS: 133 15:30:23 8.263061 1.603935 BFGS: 134 15:30:23 8.104395 1.569500 BFGS: 135 15:30:23 7.949140 1.535701 BFGS: 136 15:30:23 7.797234 1.502521 BFGS: 137 15:30:23 7.648615 1.469944 BFGS: 138 15:30:23 7.503225 1.437954 BFGS: 139 15:30:23 7.361005 1.406537 BFGS: 140 15:30:23 7.221899 1.375676 BFGS: 141 15:30:23 7.085852 1.345359 BFGS: 142 15:30:23 6.952810 1.315572 BFGS: 143 15:30:23 6.822720 1.286301 BFGS: 144 15:30:23 6.695533 1.257534 BFGS: 145 15:30:23 6.571197 1.229259 BFGS: 146 15:30:23 6.449665 1.201463 BFGS: 147 15:30:23 6.330889 1.174135 BFGS: 148 15:30:23 6.214823 1.147264 BFGS: 149 15:30:23 6.101421 1.120840 BFGS: 150 15:30:23 5.990640 1.094851 BFGS: 151 15:30:23 5.882437 1.069289 BFGS: 152 15:30:23 5.776768 1.044142 BFGS: 153 15:30:23 5.673595 1.019403 BFGS: 154 15:30:23 5.572875 0.995060 BFGS: 155 15:30:23 5.474570 0.971107 BFGS: 156 15:30:23 5.378641 0.947533 BFGS: 157 15:30:23 5.285051 0.924331 BFGS: 158 15:30:23 5.193762 0.901493 BFGS: 159 15:30:23 5.104740 0.879011 BFGS: 160 15:30:23 5.017949 0.856877 BFGS: 161 15:30:23 4.933353 0.835083 BFGS: 162 15:30:23 4.850921 0.813623 BFGS: 163 15:30:23 4.770618 0.792490 BFGS: 164 15:30:23 4.692400 0.773225 BFGS: 165 15:30:23 4.615618 0.762431 BFGS: 166 15:30:23 4.539908 0.751803 BFGS: 167 15:30:23 4.465252 0.741339 BFGS: 168 15:30:23 4.391635 0.731035 BFGS: 169 15:30:23 4.319040 0.720886 BFGS: 170 15:30:23 4.247453 0.710890 BFGS: 171 15:30:23 4.176857 0.701042 BFGS: 172 15:30:23 4.107239 0.691341 BFGS: 173 15:30:23 4.038584 0.681783 BFGS: 174 15:30:23 3.970878 0.672364 BFGS: 175 15:30:23 3.904107 0.663083 BFGS: 176 15:30:23 3.838257 0.653935 BFGS: 177 15:30:23 3.773315 0.644919 BFGS: 178 15:30:23 3.709269 0.636031 BFGS: 179 15:30:23 3.646105 0.627269 BFGS: 180 15:30:23 3.583811 0.618630 BFGS: 181 15:30:23 3.522375 0.610112 BFGS: 182 15:30:23 3.461785 0.601713 BFGS: 183 15:30:23 3.402029 0.593430 BFGS: 184 15:30:23 3.343095 0.585260 BFGS: 185 15:30:23 3.284973 0.577203 BFGS: 186 15:30:23 3.227651 0.569255 BFGS: 187 15:30:23 3.171118 0.561414 BFGS: 188 15:30:23 3.115364 0.553678 BFGS: 189 15:30:23 3.060379 0.546046 BFGS: 190 15:30:23 3.006152 0.538516 BFGS: 191 15:30:23 2.952673 0.531085 BFGS: 192 15:30:23 2.899932 0.523751 BFGS: 193 15:30:23 2.847919 0.516514 BFGS: 194 15:30:23 2.796626 0.509371 BFGS: 195 15:30:23 2.746042 0.502320 BFGS: 196 15:30:23 2.696159 0.495360 BFGS: 197 15:30:23 2.646967 0.488489 BFGS: 198 15:30:23 2.598458 0.481706 BFGS: 199 15:30:23 2.550623 0.475008 BFGS: 200 15:30:23 2.503453 0.468396 BFGS: 201 15:30:23 2.456941 0.461866 BFGS: 202 15:30:24 2.411077 0.455418 BFGS: 203 15:30:24 2.365855 0.449051 BFGS: 204 15:30:24 2.321265 0.442762 BFGS: 205 15:30:24 2.277300 0.436550 BFGS: 206 15:30:24 2.233952 0.430415 BFGS: 207 15:30:24 2.191214 0.424355 BFGS: 208 15:30:24 2.149079 0.418369 BFGS: 209 15:30:24 2.107538 0.412455 BFGS: 210 15:30:24 2.066585 0.406612 BFGS: 211 15:30:24 2.026213 0.400840 BFGS: 212 15:30:24 1.986415 0.395136 BFGS: 213 15:30:24 1.947184 0.389500 BFGS: 214 15:30:24 1.908513 0.383931 BFGS: 215 15:30:24 1.870395 0.378428 BFGS: 216 15:30:24 1.832825 0.372989 BFGS: 217 15:30:24 1.795795 0.367614 BFGS: 218 15:30:24 1.759300 0.362302 BFGS: 219 15:30:24 1.723333 0.357052 BFGS: 220 15:30:24 1.687888 0.351862 BFGS: 221 15:30:24 1.652959 0.346731 BFGS: 222 15:30:24 1.618539 0.341660 BFGS: 223 15:30:24 1.584625 0.336647 BFGS: 224 15:30:24 1.551208 0.331690 BFGS: 225 15:30:24 1.518285 0.326790 BFGS: 226 15:30:24 1.485848 0.321945 BFGS: 227 15:30:24 1.453894 0.317155 BFGS: 228 15:30:24 1.422416 0.312418 BFGS: 229 15:30:24 1.391408 0.307734 BFGS: 230 15:30:24 1.360867 0.303103 BFGS: 231 15:30:24 1.330786 0.298522 BFGS: 232 15:30:24 1.301161 0.293993 BFGS: 233 15:30:24 1.271986 0.289513 BFGS: 234 15:30:24 1.243257 0.285082 BFGS: 235 15:30:24 1.214968 0.280700 BFGS: 236 15:30:24 1.187115 0.276365 BFGS: 237 15:30:24 1.159693 0.272078 BFGS: 238 15:30:24 1.132698 0.267837 BFGS: 239 15:30:24 1.106124 0.263641 BFGS: 240 15:30:24 1.079968 0.259491 BFGS: 241 15:30:24 1.054225 0.255385 BFGS: 242 15:30:24 1.028890 0.251323 BFGS: 243 15:30:24 1.003959 0.247304 BFGS: 244 15:30:24 0.979427 0.243328 BFGS: 245 15:30:24 0.955292 0.239394 BFGS: 246 15:30:24 0.931547 0.235501 BFGS: 247 15:30:24 0.908190 0.231649 BFGS: 248 15:30:24 0.885216 0.227837 BFGS: 249 15:30:24 0.862621 0.224065 BFGS: 250 15:30:24 0.840402 0.220333 BFGS: 251 15:30:24 0.818553 0.216639 BFGS: 252 15:30:24 0.797073 0.212983 BFGS: 253 15:30:24 0.775955 0.209365 BFGS: 254 15:30:24 0.755198 0.205784 BFGS: 255 15:30:24 0.734797 0.202240 BFGS: 256 15:30:24 0.714749 0.198732 BFGS: 257 15:30:24 0.695050 0.195260 BFGS: 258 15:30:24 0.675696 0.191823 BFGS: 259 15:30:24 0.656684 0.188420 BFGS: 260 15:30:24 0.638011 0.185052 BFGS: 261 15:30:24 0.619673 0.181718 BFGS: 262 15:30:24 0.601666 0.178418 BFGS: 263 15:30:24 0.583988 0.175150 BFGS: 264 15:30:24 0.566635 0.171915 BFGS: 265 15:30:24 0.549604 0.168712 BFGS: 266 15:30:24 0.532891 0.165541 BFGS: 267 15:30:24 0.516495 0.162401 BFGS: 268 15:30:24 0.500410 0.159293 BFGS: 269 15:30:24 0.484635 0.156215 BFGS: 270 15:30:24 0.469166 0.153167 BFGS: 271 15:30:24 0.454001 0.150149 BFGS: 272 15:30:24 0.439135 0.147160 BFGS: 273 15:30:24 0.424568 0.144200 BFGS: 274 15:30:24 0.410294 0.141270 BFGS: 275 15:30:24 0.396313 0.138367 BFGS: 276 15:30:24 0.382620 0.135493 BFGS: 277 15:30:24 0.369213 0.132646 BFGS: 278 15:30:24 0.356090 0.129826 BFGS: 279 15:30:24 0.343247 0.127034 BFGS: 280 15:30:24 0.330682 0.124268 BFGS: 281 15:30:24 0.318393 0.121529 BFGS: 282 15:30:24 0.306376 0.118815 BFGS: 283 15:30:24 0.294629 0.116128 BFGS: 284 15:30:24 0.283149 0.113466 BFGS: 285 15:30:24 0.271935 0.110829 BFGS: 286 15:30:24 0.260983 0.108216 BFGS: 287 15:30:24 0.250291 0.105628 BFGS: 288 15:30:24 0.239856 0.103065 BFGS: 289 15:30:24 0.229677 0.100525 BFGS: 290 15:30:24 0.219750 0.098009 BFGS: 291 15:30:24 0.210074 0.095517 BFGS: 292 15:30:24 0.200646 0.093048 BFGS: 293 15:30:24 0.191464 0.090601 BFGS: 294 15:30:24 0.182525 0.088177 BFGS: 295 15:30:24 0.173828 0.085775 BFGS: 296 15:30:24 0.165369 0.083396 BFGS: 297 15:30:24 0.157148 0.081038 BFGS: 298 15:30:24 0.149161 0.078702 BFGS: 299 15:30:24 0.141407 0.076387 BFGS: 300 15:30:24 0.133883 0.074093 BFGS: 301 15:30:24 0.126588 0.071820 BFGS: 302 15:30:24 0.119518 0.069568 BFGS: 303 15:30:24 0.112673 0.067336 BFGS: 304 15:30:24 0.106051 0.065124 BFGS: 305 15:30:24 0.099648 0.062932 BFGS: 306 15:30:24 0.093464 0.060759 BFGS: 307 15:30:24 0.087495 0.058606 BFGS: 308 15:30:24 0.081742 0.056473 BFGS: 309 15:30:24 0.076200 0.054358 BFGS: 310 15:30:24 0.070869 0.052262 BFGS: 311 15:30:24 0.065747 0.050185 BFGS: 312 15:30:25 0.060832 0.048126 BFGS: 313 15:30:25 0.056121 0.046086 BFGS: 314 15:30:25 0.051614 0.044063 BFGS: 315 15:30:25 0.047308 0.042058 BFGS: 316 15:30:25 0.043202 0.040071 BFGS: 317 15:30:25 0.039293 0.038102 BFGS: 318 15:30:25 0.035581 0.036149 BFGS: 319 15:30:25 0.032063 0.034214 BFGS: 320 15:30:25 0.028738 0.032295 BFGS: 321 15:30:25 0.025603 0.030393 BFGS: 322 15:30:25 0.022658 0.028508 BFGS: 323 15:30:25 0.019901 0.026639 BFGS: 324 15:30:25 0.017330 0.024786 BFGS: 325 15:30:25 0.014944 0.022949 BFGS: 326 15:30:25 0.012740 0.021128 BFGS: 327 15:30:25 0.010718 0.019322 BFGS: 328 15:30:25 0.008875 0.017532 BFGS: 329 15:30:25 0.007211 0.015757 BFGS: 330 15:30:25 0.005723 0.013998 BFGS: 331 15:30:25 0.004411 0.012253 BFGS: 332 15:30:25 0.003272 0.010523 BFGS: 333 15:30:25 0.002305 0.008808 BFGS: 334 15:30:25 0.001510 0.007108 BFGS: 335 15:30:25 0.000883 0.005422 BFGS: 336 15:30:25 0.000425 0.003750 BFGS: 337 15:30:25 0.000133 0.002092 BFGS: 338 15:30:25 0.000006 0.000448 BFGS: 339 15:30:25 0.000000 0.000002 BFGS: 340 15:30:25 0.000000 0.000000 Minimization converged after 340 steps. Maximum force component: 1.9614553990760008e-32 eV/Angstrom Maximum stress component: 1.820852236107519e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C'] basis = [[3.82935407e-34 0.00000000e+00 2.50000000e-01] [0.00000000e+00 1.29405991e-34 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[12.73057338347312, -1.5225995533832316e-16, 3.191354445435624e-34], [-6.36528669173656, 11.024999954829736, 4.070045393273501e-34], [2.8021814006404317e-35, 6.3538203704364726e-34, 22.299011711456256]]) forces = [[ 3.26909233e-33 -5.66223401e-33 -1.40103568e-67] [-3.26909233e-33 5.66223401e-33 1.40103568e-67] [-1.96145540e-32 -1.13244680e-32 -1.14259422e-66] [ 1.96145540e-32 1.13244680e-32 1.14259422e-66]] stress = [-1.82085224e-11 -1.82085224e-11 -2.96242409e-80 5.18828735e-46 2.28815444e-47 -5.22903714e-27] energy per atom = 1.1102230246251565e-16 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0