element(s): ['C'] AFLOW prototype label: A_oC16_65_pq Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2547', '2.0610619', '0.59089948', '0.18519352', '0.16660457', '0.18446938', '0.41082374'] model name: Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.18519352 0.16660457 0. ] [0.18446938 0.41082374 0.5 ]] spacegroup = 65 cell = [[4.2547, 0, 0], [0, 8.7692, 0], [0, 0, 2.5141]] ========================================= Step Time Energy fmax BFGS: 0 15:42:37 -48.890458 9.186159 BFGS: 1 15:42:37 -52.703032 4.958514 BFGS: 2 15:42:37 -18.446369 9.700127 BFGS: 3 15:42:37 -19.316448 9.308672 BFGS: 4 15:42:37 -20.156002 9.068288 BFGS: 5 15:42:37 -55.746180 4.697113 BFGS: 6 15:42:37 -56.291105 4.616695 BFGS: 7 15:42:37 -56.797562 4.533788 BFGS: 8 15:42:37 -57.269758 4.450587 BFGS: 9 15:42:37 -57.710834 4.367103 BFGS: 10 15:42:37 -97.916041 9.242941 BFGS: 11 15:42:37 -98.358861 8.784289 BFGS: 12 15:42:37 -58.584562 3.548580 BFGS: 13 15:42:37 -58.765752 3.358673 BFGS: 14 15:42:37 -66.051466 6.220874 BFGS: 15 15:42:37 -109.706762 7.810214 BFGS: 16 15:42:37 -98.921577 8.335849 BFGS: 17 15:42:37 -99.107826 7.709333 BFGS: 18 15:42:37 -99.439490 6.537444 BFGS: 19 15:42:37 -99.664818 5.763308 BFGS: 20 15:42:37 -99.858450 5.135428 BFGS: 21 15:42:37 -110.643254 4.450745 BFGS: 22 15:42:37 -110.837071 4.175949 BFGS: 23 15:42:37 -100.302353 3.498136 BFGS: 24 15:42:37 -100.402828 2.892991 BFGS: 25 15:42:37 -100.505103 2.145220 BFGS: 26 15:42:37 -100.606110 1.643421 BFGS: 27 15:42:37 -111.468983 3.420077 BFGS: 28 15:42:37 -100.955846 1.276542 BFGS: 29 15:42:37 -101.063504 1.166607 BFGS: 30 15:42:37 -111.796946 3.846542 BFGS: 31 15:42:37 -111.891854 3.990292 BFGS: 32 15:42:37 -111.980895 4.130446 BFGS: 33 15:42:37 -112.063489 4.269914 BFGS: 34 15:42:37 -112.139073 4.410154 BFGS: 35 15:42:37 -62.587962 9.771223 BFGS: 36 15:42:37 -63.003803 8.936381 BFGS: 37 15:42:37 -64.547193 6.651050 BFGS: 38 15:42:37 -65.517237 6.252571 BFGS: 39 15:42:37 -66.077835 5.935854 BFGS: 40 15:42:37 -66.530039 5.663111 BFGS: 41 15:42:37 -66.931636 5.418082 BFGS: 42 15:42:37 -67.302174 5.192348 BFGS: 43 15:42:37 -67.649922 4.980796 BFGS: 44 15:42:37 -67.978771 4.780036 BFGS: 45 15:42:37 -109.530085 6.019187 BFGS: 46 15:42:37 -98.895424 5.581920 BFGS: 47 15:42:37 -99.145070 5.085880 BFGS: 48 15:42:37 -99.396790 4.505426 BFGS: 49 15:42:37 -99.665309 3.707895 BFGS: 50 15:42:37 -99.910958 2.799225 BFGS: 51 15:42:37 -100.206051 1.944680 BFGS: 52 15:42:37 -100.407594 1.550390 BFGS: 53 15:42:37 -100.583048 1.421278 BFGS: 54 15:42:37 -100.742645 1.320730 BFGS: 55 15:42:37 -100.888470 1.214970 BFGS: 56 15:42:37 -111.690089 3.640841 BFGS: 57 15:42:37 -111.807504 3.778242 BFGS: 58 15:42:37 -111.915064 3.918324 BFGS: 59 15:42:37 -112.012711 4.061232 BFGS: 60 15:42:37 -112.100327 4.207014 BFGS: 61 15:42:37 -112.177801 4.355623 BFGS: 62 15:42:37 -62.913059 9.360986 BFGS: 63 15:42:37 -63.311968 8.927478 BFGS: 64 15:42:37 -64.354385 7.931277 BFGS: 65 15:42:37 -57.670628 7.389910 BFGS: 66 15:42:37 -100.944646 2.786002 BFGS: 67 15:42:37 -101.045995 2.415376 BFGS: 68 15:42:37 -101.238699 1.259206 BFGS: 69 15:42:37 -101.296465 1.006255 BFGS: 70 15:42:37 -101.391497 0.855140 BFGS: 71 15:42:37 -101.470208 0.802325 BFGS: 72 15:42:37 -101.537351 0.741748 BFGS: 73 15:42:37 -101.593514 0.675797 BFGS: 74 15:42:37 -54.915871 9.552671 BFGS: 75 15:42:37 -55.367593 9.175535 BFGS: 76 15:42:37 -101.548390 1.056886 BFGS: 77 15:42:37 -101.560967 0.956027 BFGS: 78 15:42:37 -101.619431 0.603263 BFGS: 79 15:42:37 -101.658038 0.564450 BFGS: 80 15:42:37 -101.687826 0.509433 BFGS: 81 15:42:37 -101.711012 0.462206 BFGS: 82 15:42:37 -101.727527 0.522001 BFGS: 83 15:42:37 -53.564204 9.806799 BFGS: 84 15:42:37 -53.930870 9.641343 BFGS: 85 15:42:37 -54.395721 9.416911 BFGS: 86 15:42:37 -54.853833 9.182902 BFGS: 87 15:42:37 -55.299248 8.944033 BFGS: 88 15:42:37 -63.065444 8.610733 BFGS: 89 15:42:37 -63.502952 8.346343 BFGS: 90 15:42:37 -63.919283 8.090408 BFGS: 91 15:42:37 -64.316570 7.841665 BFGS: 92 15:42:37 -64.696526 7.599302 BFGS: 93 15:42:37 -65.060568 7.362735 BFGS: 94 15:42:37 -65.409881 7.131515 BFGS: 95 15:42:37 -65.745477 6.905271 BFGS: 96 15:42:37 -66.068219 6.683690 BFGS: 97 15:42:37 -66.378855 6.466498 BFGS: 98 15:42:37 -66.678037 6.253460 BFGS: 99 15:42:37 -66.966334 6.044366 BFGS: 100 15:42:37 -67.244250 5.839032 BFGS: 101 15:42:37 -67.512229 5.637294 BFGS: 102 15:42:37 -67.770670 5.439008 BFGS: 103 15:42:37 -68.019928 5.244044 BFGS: 104 15:42:37 -68.260325 5.052288 BFGS: 105 15:42:37 -68.492152 4.863637 BFGS: 106 15:42:37 -68.715673 4.677998 BFGS: 107 15:42:37 -68.931131 4.495289 BFGS: 108 15:42:37 -69.138749 4.315435 BFGS: 109 15:42:37 -69.338732 4.166923 BFGS: 110 15:42:37 -69.531270 4.065214 BFGS: 111 15:42:37 -69.716543 3.964023 BFGS: 112 15:42:37 -69.894715 3.863371 BFGS: 113 15:42:37 -70.065943 3.763276 BFGS: 114 15:42:37 -70.230373 3.663761 BFGS: 115 15:42:37 -70.388147 3.564848 BFGS: 116 15:42:37 -70.539395 3.466559 BFGS: 117 15:42:37 -70.684245 3.368918 BFGS: 118 15:42:38 -70.822819 3.271947 BFGS: 119 15:42:38 -70.955232 3.175672 BFGS: 120 15:42:38 -71.081598 3.080115 BFGS: 121 15:42:38 -63.683149 2.548192 BFGS: 122 15:42:38 -63.798941 2.355793 BFGS: 123 15:42:38 -63.907265 2.180136 BFGS: 124 15:42:38 -64.008889 2.016345 BFGS: 125 15:42:38 -64.104304 1.861270 BFGS: 126 15:42:38 -64.193848 1.712851 BFGS: 127 15:42:38 -64.277764 1.569732 BFGS: 128 15:42:38 -64.356244 1.431019 BFGS: 129 15:42:38 -64.429443 1.296127 BFGS: 130 15:42:38 -64.497497 1.164687 BFGS: 131 15:42:38 -64.560526 1.231605 BFGS: 132 15:42:38 -64.618645 1.311354 BFGS: 133 15:42:38 -64.671964 1.390095 BFGS: 134 15:42:38 -64.720592 1.467771 BFGS: 135 15:42:38 -64.764636 1.544320 BFGS: 136 15:42:38 -64.804211 1.619671 BFGS: 137 15:42:38 -64.839434 1.693738 BFGS: 138 15:42:38 -64.870434 1.766416 BFGS: 139 15:42:38 -64.897352 1.837576 BFGS: 140 15:42:38 -64.920348 1.907045 BFGS: 141 15:42:38 -64.939614 1.974590 BFGS: 142 15:42:38 -64.955387 2.039880 BFGS: 143 15:42:38 -64.967982 2.102419 BFGS: 144 15:42:38 -64.977847 2.161423 BFGS: 145 15:42:38 -64.985683 2.215589 BFGS: 146 15:42:38 -64.992633 2.262750 BFGS: 147 15:42:38 -65.000403 2.299980 BFGS: 148 15:42:38 -65.010338 2.323929 BFGS: 149 15:42:38 -65.022365 2.334789 BFGS: 150 15:42:38 -65.036465 2.336520 BFGS: 151 15:42:38 -65.052365 2.332255 BFGS: 152 15:42:38 -65.069751 2.324276 BFGS: 153 15:42:38 -65.088342 2.314215 BFGS: 154 15:42:38 -65.107896 2.303245 BFGS: 155 15:42:38 -59.792844 2.876682 BFGS: 156 15:42:38 -59.815191 2.874704 BFGS: 157 15:42:38 -59.837857 2.872253 BFGS: 158 15:42:38 -59.860833 2.869213 BFGS: 159 15:42:38 -59.884101 2.865485 BFGS: 160 15:42:38 -57.335321 3.468789 BFGS: 161 15:42:38 -57.498503 3.431807 BFGS: 162 15:42:38 -57.713264 3.371591 BFGS: 163 15:42:38 -57.910261 3.311238 BFGS: 164 15:42:38 -58.095437 3.252523 BFGS: 165 15:42:38 -58.271904 3.196391 BFGS: 166 15:42:38 -58.441557 3.143330 BFGS: 167 15:42:38 -58.605674 3.093550 BFGS: 168 15:42:38 -58.765165 3.047077 BFGS: 169 15:42:38 -58.920703 3.003814 BFGS: 170 15:42:38 -59.072797 2.963580 BFGS: 171 15:42:38 -59.221834 2.926132 BFGS: 172 15:42:38 -59.368105 2.891183 BFGS: 173 15:42:38 -59.511831 2.858414 BFGS: 174 15:42:38 -59.653175 2.827484 BFGS: 175 15:42:38 -59.792254 2.798030 BFGS: 176 15:42:38 -59.929152 2.769675 BFGS: 177 15:42:38 -60.063926 2.742035 BFGS: 178 15:42:38 -60.196614 2.719517 BFGS: 179 15:42:38 -60.327245 2.761041 BFGS: 180 15:42:38 -60.455839 2.799942 BFGS: 181 15:42:38 -44.097036 4.771613 BFGS: 182 15:42:38 -44.298547 4.745909 BFGS: 183 15:42:38 -44.507321 4.711002 BFGS: 184 15:42:38 -44.723601 4.667989 BFGS: 185 15:42:38 -44.947526 4.617603 BFGS: 186 15:42:38 -61.400506 2.714600 BFGS: 187 15:42:38 -61.543906 2.700982 BFGS: 188 15:42:38 -45.476642 4.508940 BFGS: 189 15:42:38 -45.619601 4.481438 BFGS: 190 15:42:38 -45.761400 4.452298 BFGS: 191 15:42:38 -45.901743 4.421531 BFGS: 192 15:42:38 -46.040293 4.389125 BFGS: 193 15:42:38 -46.176699 4.355050 BFGS: 194 15:42:38 -46.310616 4.319263 BFGS: 195 15:42:38 -40.232355 4.202670 BFGS: 196 15:42:38 -40.352604 4.166874 BFGS: 197 15:42:38 -40.466798 4.130677 BFGS: 198 15:42:38 -40.575039 4.094047 BFGS: 199 15:42:38 -40.677459 4.056941 BFGS: 200 15:42:38 -40.774223 4.019301 BFGS: 201 15:42:38 -40.865533 3.981050 BFGS: 202 15:42:38 -40.951639 3.942091 BFGS: 203 15:42:38 -41.032844 3.902296 BFGS: 204 15:42:38 -41.109515 3.861505 BFGS: 205 15:42:38 -41.182096 3.819511 BFGS: 206 15:42:38 -41.251123 3.783831 BFGS: 207 15:42:38 -41.317247 3.752412 BFGS: 208 15:42:38 -41.381259 3.714534 BFGS: 209 15:42:38 -41.444132 3.668895 BFGS: 210 15:42:38 -41.507089 3.848431 BFGS: 211 15:42:38 -41.571713 4.052543 BFGS: 212 15:42:38 -41.640177 4.269369 BFGS: 213 15:42:38 -41.712618 4.491284 BFGS: 214 15:42:38 -41.781651 4.679476 BFGS: 215 15:42:38 -41.850868 4.828021 BFGS: 216 15:42:38 -41.922422 4.929089 BFGS: 217 15:42:38 -41.997133 4.968911 BFGS: 218 15:42:38 -42.074369 4.912851 BFGS: 219 15:42:38 -42.121499 4.770529 BFGS: 220 15:42:38 -42.154689 4.600009 BFGS: 221 15:42:38 -42.183859 4.415326 BFGS: 222 15:42:38 -42.211705 4.274568 BFGS: 223 15:42:38 -42.240010 4.214063 BFGS: 224 15:42:38 -42.271571 4.115559 BFGS: 225 15:42:38 -42.312125 3.973552 BFGS: 226 15:42:38 -42.373038 3.774785 BFGS: 227 15:42:38 -42.425644 3.676844 BFGS: 228 15:42:38 -42.480740 3.625152 BFGS: 229 15:42:38 -42.540784 3.595391 BFGS: 230 15:42:38 -42.607062 3.675373 BFGS: 231 15:42:38 -42.680976 3.787651 BFGS: 232 15:42:38 -42.764046 3.896863 BFGS: 233 15:42:38 -42.857652 3.997391 BFGS: 234 15:42:38 -42.962832 4.085882 BFGS: 235 15:42:38 -43.080206 4.160536 BFGS: 236 15:42:38 -43.210011 4.220529 BFGS: 237 15:42:38 -43.352166 4.265623 BFGS: 238 15:42:38 -43.506349 4.295926 BFGS: 239 15:42:38 -43.672061 4.311744 BFGS: 240 15:42:38 -43.848663 4.313509 BFGS: 241 15:42:38 -44.035411 4.301732 BFGS: 242 15:42:38 -44.231468 4.276988 BFGS: 243 15:42:38 -44.435920 4.239902 BFGS: 244 15:42:38 -44.647783 4.191146 BFGS: 245 15:42:38 -44.866011 4.131434 BFGS: 246 15:42:38 -45.089509 4.061515 BFGS: 247 15:42:38 -58.767786 3.841039 BFGS: 248 15:42:38 -58.920453 3.540901 BFGS: 249 15:42:38 -59.066569 3.223859 BFGS: 250 15:42:38 -59.203698 2.894263 BFGS: 251 15:42:38 -59.331004 2.556635 BFGS: 252 15:42:38 -59.448952 2.215828 BFGS: 253 15:42:38 -59.559017 1.998265 BFGS: 254 15:42:38 -59.663393 1.958846 BFGS: 255 15:42:38 -66.429459 3.056313 BFGS: 256 15:42:38 -66.527639 3.235884 BFGS: 257 15:42:38 -66.568140 3.232898 BFGS: 258 15:42:38 -66.608366 3.052783 BFGS: 259 15:42:38 -66.645881 2.700463 BFGS: 260 15:42:38 -66.669705 2.433251 BFGS: 261 15:42:38 -66.695590 2.217779 BFGS: 262 15:42:38 -73.525583 1.583885 BFGS: 263 15:42:38 -66.708205 2.264819 BFGS: 264 15:42:38 -66.718890 2.289770 BFGS: 265 15:42:38 -73.514866 1.785495 BFGS: 266 15:42:38 -73.550894 1.768531 BFGS: 267 15:42:38 -66.678049 2.309538 BFGS: 268 15:42:38 -66.707645 2.335992 BFGS: 269 15:42:38 -73.546400 1.805951 BFGS: 270 15:42:38 -66.727000 2.330046 BFGS: 271 15:42:38 -73.570994 1.795166 BFGS: 272 15:42:38 -66.735110 2.324053 BFGS: 273 15:42:38 -66.740784 2.322077 BFGS: 274 15:42:38 -73.578830 1.771946 BFGS: 275 15:42:38 -73.586041 1.754252 BFGS: 276 15:42:38 -66.763700 2.247525 BFGS: 277 15:42:38 -66.771547 2.228129 BFGS: 278 15:42:38 -66.779485 2.205608 BFGS: 279 15:42:38 -73.614654 1.653834 BFGS: 280 15:42:38 -73.621672 1.621423 BFGS: 281 15:42:38 -66.794201 2.087952 BFGS: 282 15:42:38 -66.802544 2.059200 BFGS: 283 15:42:38 -66.882360 1.785672 BFGS: 284 15:42:38 -60.026408 1.381395 BFGS: 285 15:42:38 -60.080948 1.312346 BFGS: 286 15:42:39 -66.928891 1.646706 BFGS: 287 15:42:39 -66.950439 1.578782 BFGS: 288 15:42:39 -60.088872 1.339446 BFGS: 289 15:42:39 -60.111325 1.247780 BFGS: 290 15:42:39 -73.695075 1.309545 BFGS: 291 15:42:39 -66.931471 1.650212 BFGS: 292 15:42:39 -60.052404 1.528979 BFGS: 293 15:42:39 -60.123509 1.247159 BFGS: 294 15:42:39 -73.659831 1.381075 BFGS: 295 15:42:39 -66.920587 1.687699 BFGS: 296 15:42:39 -60.059203 1.522131 BFGS: 297 15:42:39 -60.136032 1.220993 BFGS: 298 15:42:39 -73.648793 1.393800 BFGS: 299 15:42:39 -73.722929 1.308293 BFGS: 300 15:42:39 -60.071966 1.454581 BFGS: 301 15:42:39 -66.964395 1.580818 BFGS: 302 15:42:39 -60.116376 1.300790 BFGS: 303 15:42:39 -60.132295 1.242939 BFGS: 304 15:42:39 -73.675722 1.339135 BFGS: 305 15:42:39 -73.734258 1.301579 BFGS: 306 15:42:39 -60.075909 1.427494 BFGS: 307 15:42:39 -66.947492 1.733778 BFGS: 308 15:42:39 -73.645033 1.404598 BFGS: 309 15:42:39 -73.724639 1.304159 BFGS: 310 15:42:39 -60.069436 1.448549 BFGS: 311 15:42:39 -66.965458 1.577331 BFGS: 312 15:42:39 -60.115311 1.296726 BFGS: 313 15:42:39 -60.131337 1.240696 BFGS: 314 15:42:39 -73.682189 1.335530 BFGS: 315 15:42:39 -73.737845 1.299387 BFGS: 316 15:42:39 -60.074694 1.425060 BFGS: 317 15:42:39 -60.136929 1.217922 BFGS: 318 15:42:39 -73.677508 1.338160 BFGS: 319 15:42:39 -73.733835 1.302059 BFGS: 320 15:42:39 -60.078492 1.410887 BFGS: 321 15:42:39 -60.140450 1.204240 BFGS: 322 15:42:39 -73.674341 1.339786 BFGS: 323 15:42:39 -73.731259 1.303968 BFGS: 324 15:42:39 -60.081684 1.399795 BFGS: 325 15:42:39 -66.967752 1.575782 BFGS: 326 15:42:39 -60.121937 1.278652 BFGS: 327 15:42:39 -66.943823 1.756543 BFGS: 328 15:42:39 -73.712303 1.308421 BFGS: 329 15:42:39 -73.752074 1.286873 BFGS: 330 15:42:39 -60.021144 1.631451 BFGS: 331 15:42:39 -60.113031 1.310086 BFGS: 332 15:42:39 -73.683454 1.329297 BFGS: 333 15:42:39 -73.746850 1.292492 BFGS: 334 15:42:39 -60.045156 1.542888 BFGS: 335 15:42:39 -60.123528 1.270352 BFGS: 336 15:42:39 -73.682209 1.332854 BFGS: 337 15:42:39 -73.742492 1.296513 BFGS: 338 15:42:39 -60.058834 1.493387 BFGS: 339 15:42:39 -60.130507 1.244081 BFGS: 340 15:42:39 -73.679633 1.335702 BFGS: 341 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15:43:28 -60.211463 1.256796 BFGS: 9780 15:43:28 -73.732408 1.352977 BFGS: 9781 15:43:28 -73.780642 1.315455 BFGS: 9782 15:43:28 -60.156219 1.357999 BFGS: 9783 15:43:28 -67.017802 1.704437 BFGS: 9784 15:43:28 -73.726792 1.360089 BFGS: 9785 15:43:28 -73.783424 1.315251 BFGS: 9786 15:43:28 -60.152726 1.367439 BFGS: 9787 15:43:28 -60.216152 1.249672 BFGS: 9788 15:43:28 -73.727577 1.358928 BFGS: 9789 15:43:28 -73.776888 1.320358 BFGS: 9790 15:43:28 -60.160838 1.344807 BFGS: 9791 15:43:28 -67.019384 1.684139 BFGS: 9792 15:43:28 -60.203860 1.265860 BFGS: 9793 15:43:28 -60.216695 1.250803 BFGS: 9794 15:43:28 -73.727890 1.354567 BFGS: 9795 15:43:28 -73.776566 1.317933 BFGS: 9796 15:43:28 -60.161556 1.343057 BFGS: 9797 15:43:28 -73.818177 1.283119 BFGS: 9798 15:43:28 -60.197500 1.272801 BFGS: 9799 15:43:28 -60.212014 1.255860 BFGS: 9800 15:43:28 -73.732475 1.351735 BFGS: 9801 15:43:28 -73.780427 1.315189 BFGS: 9802 15:43:28 -60.157137 1.355206 BFGS: 9803 15:43:28 -67.018162 1.703510 BFGS: 9804 15:43:28 -73.732264 1.355043 BFGS: 9805 15:43:28 -73.785599 1.313145 BFGS: 9806 15:43:28 -60.150746 1.372291 BFGS: 9807 15:43:28 -60.214169 1.251883 BFGS: 9808 15:43:28 -73.730181 1.356086 BFGS: 9809 15:43:28 -73.778773 1.318462 BFGS: 9810 15:43:28 -60.159273 1.348491 BFGS: 9811 15:43:28 -67.020274 1.684206 BFGS: 9812 15:43:28 -60.202723 1.266944 BFGS: 9813 15:43:28 -60.215394 1.252294 BFGS: 9814 15:43:28 -73.729878 1.352062 BFGS: 9815 15:43:28 -73.777919 1.316369 BFGS: 9816 15:43:28 -60.160683 1.344585 BFGS: 9817 15:43:28 -73.819131 1.282376 BFGS: 9818 15:43:28 -60.196519 1.273649 BFGS: 9819 15:43:28 -60.211000 1.256962 BFGS: 9820 15:43:28 -73.734185 1.349569 BFGS: 9821 15:43:28 -73.781547 1.313896 BFGS: 9822 15:43:28 -60.156570 1.355600 BFGS: 9823 15:43:28 -67.017591 1.706388 BFGS: 9824 15:43:28 -73.738531 1.349722 BFGS: 9825 15:43:28 -73.788677 1.310386 BFGS: 9826 15:43:28 -60.147702 1.379067 BFGS: 9827 15:43:28 -60.211237 1.255274 BFGS: 9828 15:43:28 -73.733724 1.352842 BFGS: 9829 15:43:28 -73.781445 1.316036 BFGS: 9830 15:43:28 -60.156792 1.353857 BFGS: 9831 15:43:28 -60.218807 1.246522 BFGS: 9832 15:43:28 -73.726633 1.357671 BFGS: 9833 15:43:28 -73.775336 1.320751 BFGS: 9834 15:43:28 -60.164353 1.332812 BFGS: 9835 15:43:28 -73.816887 1.285660 BFGS: 9836 15:43:28 -60.199517 1.269643 BFGS: 9837 15:43:28 -60.213790 1.252833 BFGS: 9838 15:43:28 -73.731258 1.354021 BFGS: 9839 15:43:28 -73.779356 1.317266 BFGS: 9840 15:43:28 -60.159156 1.346756 BFGS: 9841 15:43:28 -67.020531 1.684074 BFGS: 9842 15:43:28 -60.202961 1.266863 BFGS: 9843 15:43:28 -60.215414 1.252658 BFGS: 9844 15:43:28 -73.730664 1.350149 BFGS: 9845 15:43:28 -73.778222 1.315388 BFGS: 9846 15:43:28 -60.161126 1.341333 BFGS: 9847 15:43:28 -73.819203 1.282210 BFGS: 9848 15:43:28 -60.196661 1.273480 BFGS: 9849 15:43:28 -60.211067 1.257073 BFGS: 9850 15:43:28 -73.734965 1.347913 BFGS: 9851 15:43:28 -73.781838 1.313113 BFGS: 9852 15:43:28 -60.157131 1.351854 BFGS: 9853 15:43:28 -67.017617 1.706364 BFGS: 9854 15:43:28 -73.745262 1.344004 BFGS: 9855 15:43:28 -73.791636 1.307662 BFGS: 9856 15:43:28 -60.144932 1.383774 BFGS: 9857 15:43:28 -60.208449 1.258619 BFGS: 9858 15:43:28 -73.737229 1.349570 BFGS: 9859 15:43:28 -73.784047 1.313606 BFGS: 9860 15:43:28 -60.154538 1.357477 BFGS: 9861 15:43:28 -60.216489 1.249403 BFGS: 9862 15:43:28 -73.729773 1.354718 BFGS: 9863 15:43:28 -73.777601 1.318604 BFGS: 9864 15:43:28 -60.162556 1.335465 BFGS: 9865 15:43:28 -67.019452 1.684507 BFGS: 9866 15:43:28 -60.205932 1.263307 BFGS: 9867 15:43:28 -67.017174 1.707251 BFGS: 9868 15:43:28 -73.797509 1.303750 BFGS: 9869 15:43:28 -73.811430 1.290847 BFGS: 9870 15:43:28 -60.117472 1.462359 BFGS: 9871 15:43:28 -60.186549 1.286950 BFGS: 9872 15:43:28 -73.756067 1.338974 BFGS: 9873 15:43:28 -73.800727 1.300595 BFGS: 9874 15:43:28 -60.131316 1.425949 BFGS: 9875 15:43:28 -60.198311 1.272574 BFGS: 9876 15:43:28 -73.744984 1.347287 BFGS: 9877 15:43:28 -73.791569 1.308523 BFGS: 9878 15:43:28 -60.142897 1.394845 BFGS: 9879 15:43:28 -60.208057 1.260722 BFGS: 9880 15:43:28 -73.735677 1.353953 BFGS: 9881 15:43:28 -73.783810 1.314967 BFGS: 9882 15:43:28 -60.152535 1.368518 BFGS: 9883 15:43:28 -60.216106 1.250950 BFGS: 9884 15:43:28 -73.727886 1.359322 BFGS: 9885 15:43:28 -73.777271 1.320215 BFGS: 9886 15:43:28 -60.160546 1.346355 BFGS: 9887 15:43:28 -67.019613 1.684273 BFGS: 9888 15:43:28 -60.203324 1.267610 BFGS: 9889 15:43:28 -60.216307 1.252175 BFGS: 9890 15:43:28 -73.728182 1.355452 BFGS: 9891 15:43:28 -73.777097 1.318006 BFGS: 9892 15:43:28 -60.160843 1.346111 BFGS: 9893 15:43:28 -73.818772 1.282504 BFGS: 9894 15:43:28 -60.197082 1.274453 BFGS: 9895 15:43:28 -60.211659 1.257236 BFGS: 9896 15:43:28 -73.732590 1.352616 BFGS: 9897 15:43:28 -73.780855 1.315265 BFGS: 9898 15:43:28 -60.156378 1.358734 BFGS: 9899 15:43:29 -67.018238 1.703945 BFGS: 9900 15:43:29 -73.726607 1.359798 BFGS: 9901 15:43:29 -73.783458 1.315084 BFGS: 9902 15:43:29 -60.153182 1.367375 BFGS: 9903 15:43:29 -60.216556 1.249988 BFGS: 9904 15:43:29 -73.727623 1.358539 BFGS: 9905 15:43:29 -73.776942 1.320181 BFGS: 9906 15:43:29 -60.161250 1.344739 BFGS: 9907 15:43:29 -67.019401 1.684841 BFGS: 9908 15:43:29 -60.204143 1.266199 BFGS: 9909 15:43:29 -60.216992 1.251145 BFGS: 9910 15:43:29 -73.727873 1.354583 BFGS: 9911 15:43:29 -73.776661 1.317947 BFGS: 9912 15:43:29 -60.161761 1.343567 BFGS: 9913 15:43:29 -73.818322 1.283128 BFGS: 9914 15:43:29 -60.197754 1.273217 BFGS: 9915 15:43:29 -60.212279 1.256280 BFGS: 9916 15:43:29 -73.732476 1.351745 BFGS: 9917 15:43:29 -73.780540 1.315178 BFGS: 9918 15:43:29 -60.157293 1.355877 BFGS: 9919 15:43:29 -67.018640 1.702762 BFGS: 9920 15:43:29 -73.731289 1.355561 BFGS: 9921 15:43:29 -73.785269 1.313356 BFGS: 9922 15:43:29 -60.151533 1.371330 BFGS: 9923 15:43:29 -60.214913 1.251833 BFGS: 9924 15:43:29 -73.729793 1.356212 BFGS: 9925 15:43:29 -73.778510 1.318626 BFGS: 9926 15:43:29 -60.159955 1.347705 BFGS: 9927 15:43:29 -67.020153 1.684894 BFGS: 9928 15:43:29 -60.203216 1.267099 BFGS: 9929 15:43:29 -60.215927 1.252382 BFGS: 9930 15:43:29 -73.729524 1.352538 BFGS: 9931 15:43:29 -73.777779 1.316672 BFGS: 9932 15:43:29 -60.161054 1.344704 BFGS: 9933 15:43:29 -73.819109 1.282523 BFGS: 9934 15:43:29 -60.196958 1.273923 BFGS: 9935 15:43:29 -60.211455 1.257194 BFGS: 9936 15:43:29 -73.733897 1.349972 BFGS: 9937 15:43:29 -73.781464 1.314123 BFGS: 9938 15:43:29 -60.156847 1.356051 BFGS: 9939 15:43:29 -60.219138 1.247987 BFGS: 9940 15:43:29 -73.726854 1.355096 BFGS: 9941 15:43:29 -73.775330 1.319130 BFGS: 9942 15:43:29 -60.164726 1.334705 BFGS: 9943 15:43:29 -73.816819 1.284904 BFGS: 9944 15:43:29 -60.199947 1.270210 BFGS: 9945 15:43:29 -60.214259 1.253619 BFGS: 9946 15:43:29 -73.731530 1.352040 BFGS: 9947 15:43:29 -73.779326 1.316136 BFGS: 9948 15:43:29 -60.159846 1.347786 BFGS: 9949 15:43:29 -67.019738 1.698679 BFGS: 9950 15:43:29 -73.736360 1.351589 BFGS: 9951 15:43:29 -73.786789 1.312160 BFGS: 9952 15:43:29 -60.150668 1.372196 BFGS: 9953 15:43:29 -60.213727 1.253089 BFGS: 9954 15:43:29 -73.731820 1.354435 BFGS: 9955 15:43:29 -73.779838 1.317512 BFGS: 9956 15:43:29 -60.159283 1.348149 BFGS: 9957 15:43:29 -67.020767 1.685006 BFGS: 9958 15:43:29 -60.202809 1.267471 BFGS: 9959 15:43:29 -60.215304 1.253132 BFGS: 9960 15:43:29 -73.730983 1.350883 BFGS: 9961 15:43:29 -73.778638 1.315734 BFGS: 9962 15:43:29 -60.160909 1.343585 BFGS: 9963 15:43:29 -73.819616 1.282201 BFGS: 9964 15:43:29 -60.196582 1.274236 BFGS: 9965 15:43:29 -60.211012 1.257718 BFGS: 9966 15:43:29 -73.735151 1.348498 BFGS: 9967 15:43:29 -73.782167 1.313332 BFGS: 9968 15:43:29 -60.156884 1.354184 BFGS: 9969 15:43:29 -60.218778 1.248489 BFGS: 9970 15:43:29 -73.728045 1.353679 BFGS: 9971 15:43:29 -73.775964 1.318375 BFGS: 9972 15:43:29 -60.164835 1.332866 BFGS: 9973 15:43:29 -73.817132 1.284718 BFGS: 9974 15:43:29 -60.199809 1.270308 BFGS: 9975 15:43:29 -60.214050 1.253913 BFGS: 9976 15:43:29 -73.732549 1.350801 BFGS: 9977 15:43:29 -73.779831 1.315521 BFGS: 9978 15:43:29 -60.160105 1.345274 BFGS: 9979 15:43:29 -67.019543 1.699739 BFGS: 9980 15:43:29 -73.742303 1.346913 BFGS: 9981 15:43:29 -73.789472 1.309897 BFGS: 9982 15:43:29 -60.148184 1.376596 BFGS: 9983 15:43:29 -60.211243 1.256046 BFGS: 9984 15:43:29 -73.734982 1.351844 BFGS: 9985 15:43:29 -73.782178 1.315525 BFGS: 9986 15:43:29 -60.157267 1.351553 BFGS: 9987 15:43:29 -60.218879 1.247306 BFGS: 9988 15:43:29 -73.727802 1.356719 BFGS: 9989 15:43:29 -73.775997 1.320260 BFGS: 9990 15:43:29 -60.164856 1.330578 BFGS: 9991 15:43:29 -73.817253 1.285551 BFGS: 9992 15:43:29 -60.199786 1.270165 BFGS: 9993 15:43:29 -60.213992 1.253495 BFGS: 9994 15:43:29 -73.732239 1.353174 BFGS: 9995 15:43:29 -73.779889 1.316852 BFGS: 9996 15:43:29 -60.159761 1.344023 BFGS: 9997 15:43:29 -67.020834 1.684700 BFGS: 9998 15:43:29 -60.203618 1.266975 BFGS: 9999 15:43:29 -60.215875 1.253034 BFGS: 10000 15:43:29 -73.731224 1.349640 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.7442567147585355 eV/Angstrom Maximum stress component: 0.14155923997290246 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.46126735e-01 1.41735641e-01 0.00000000e+00] [8.53873265e-01 8.58264359e-01 1.43659987e-31] [8.53873265e-01 1.41735641e-01 0.00000000e+00] [1.46126735e-01 8.58264359e-01 2.62878271e-32] [6.46126735e-01 6.41735641e-01 0.00000000e+00] [3.53873265e-01 3.58264359e-01 1.43544671e-31] [3.53873265e-01 6.41735641e-01 0.00000000e+00] [6.46126735e-01 3.58264359e-01 2.62634355e-32] [1.46401362e-01 3.57434726e-01 5.00000000e-01] [8.53598638e-01 6.42565274e-01 5.00000000e-01] [8.53598638e-01 3.57434726e-01 5.00000000e-01] [1.46401362e-01 6.42565274e-01 5.00000000e-01] [6.46401362e-01 8.57434726e-01 5.00000000e-01] [3.53598638e-01 1.42565274e-01 5.00000000e-01] [3.53598638e-01 8.57434726e-01 5.00000000e-01] [6.46401362e-01 1.42565274e-01 5.00000000e-01]] cellpar = Cell([[6.027937347343378, 5.428035267753889e-37, 0.0], [-3.917052235157981e-35, 6.27404589205835, 0.0], [0.0, 0.0, 2.885831448289135]]) forces = [[-0.64191989 -0.52582287 0. ] [ 0.64191989 0.52582287 0. ] [ 0.64191989 -0.52582287 0. ] [-0.64191989 0.52582287 0. ] [-0.64191989 -0.52582287 0. ] [ 0.64191989 0.52582287 0. ] [ 0.64191989 -0.52582287 0. ] [-0.64191989 0.52582287 0. ] [-0.74425671 0.70648553 0. ] [ 0.74425671 -0.70648553 0. ] [ 0.74425671 0.70648553 0. ] [-0.74425671 -0.70648553 0. ] [-0.74425671 0.70648553 0. ] [ 0.74425671 -0.70648553 0. ] [ 0.74425671 0.70648553 0. ] [-0.74425671 -0.70648553 0. ]] stress = [1.30503604e-01 1.41559240e-01 4.00431982e-03 0.00000000e+00 0.00000000e+00 4.17169475e-32] energy per atom = -4.608201521311888 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC16_65_pq, while relaxed is A_mC8_12_j. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.