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