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 06:17:55 -48.890458 9.186159 BFGS: 1 06:17:55 -52.703032 4.958514 BFGS: 2 06:17:56 -18.446369 9.700127 BFGS: 3 06:17:56 -19.316448 9.308672 BFGS: 4 06:17:56 -20.156002 9.068288 BFGS: 5 06:17:56 -55.746180 4.697113 BFGS: 6 06:17:57 -56.291105 4.616695 BFGS: 7 06:17:57 -56.797562 4.533788 BFGS: 8 06:17:57 -57.269758 4.450587 BFGS: 9 06:17:57 -57.710834 4.367103 BFGS: 10 06:17:57 -97.916041 9.242941 BFGS: 11 06:17:58 -98.358861 8.784289 BFGS: 12 06:17:58 -58.584562 3.548580 BFGS: 13 06:17:58 -58.765752 3.358673 BFGS: 14 06:17:58 -66.051466 6.220874 BFGS: 15 06:17:59 -109.706762 7.810214 BFGS: 16 06:17:59 -98.921577 8.335849 BFGS: 17 06:17:59 -99.107826 7.709333 BFGS: 18 06:17:59 -99.439490 6.537444 BFGS: 19 06:17:59 -99.664818 5.763308 BFGS: 20 06:18:00 -99.858450 5.135428 BFGS: 21 06:18:00 -110.643254 4.450745 BFGS: 22 06:18:00 -110.837071 4.175949 BFGS: 23 06:18:00 -100.302353 3.498136 BFGS: 24 06:18:00 -100.402828 2.892991 BFGS: 25 06:18:01 -100.505103 2.145220 BFGS: 26 06:18:01 -100.606110 1.643421 BFGS: 27 06:18:01 -111.468983 3.420077 BFGS: 28 06:18:01 -100.955846 1.276542 BFGS: 29 06:18:02 -101.063504 1.166607 BFGS: 30 06:18:02 -111.796946 3.846542 BFGS: 31 06:18:02 -111.891854 3.990292 BFGS: 32 06:18:02 -111.980895 4.130446 BFGS: 33 06:18:02 -112.063489 4.269914 BFGS: 34 06:18:02 -112.139073 4.410154 BFGS: 35 06:18:02 -62.587962 9.771223 BFGS: 36 06:18:03 -63.003803 8.936381 BFGS: 37 06:18:03 -64.547193 6.651050 BFGS: 38 06:18:03 -65.517237 6.252571 BFGS: 39 06:18:03 -66.077835 5.935854 BFGS: 40 06:18:03 -66.530039 5.663111 BFGS: 41 06:18:03 -66.931636 5.418082 BFGS: 42 06:18:04 -67.302174 5.192348 BFGS: 43 06:18:04 -67.649922 4.980796 BFGS: 44 06:18:04 -67.978771 4.780036 BFGS: 45 06:18:04 -109.530085 6.019187 BFGS: 46 06:18:05 -98.895424 5.581920 BFGS: 47 06:18:05 -99.145070 5.085880 BFGS: 48 06:18:05 -99.396790 4.505426 BFGS: 49 06:18:06 -99.665309 3.707895 BFGS: 50 06:18:06 -99.910958 2.799225 BFGS: 51 06:18:06 -100.206051 1.944680 BFGS: 52 06:18:06 -100.407594 1.550390 BFGS: 53 06:18:07 -100.583048 1.421278 BFGS: 54 06:18:07 -100.742645 1.320730 BFGS: 55 06:18:07 -100.888470 1.214970 BFGS: 56 06:18:07 -111.690089 3.640841 BFGS: 57 06:18:07 -111.807504 3.778242 BFGS: 58 06:18:08 -111.915064 3.918324 BFGS: 59 06:18:08 -112.012711 4.061232 BFGS: 60 06:18:08 -112.100327 4.207014 BFGS: 61 06:18:08 -112.177801 4.355623 BFGS: 62 06:18:09 -62.913059 9.360986 BFGS: 63 06:18:09 -63.311968 8.927478 BFGS: 64 06:18:09 -64.354385 7.931277 BFGS: 65 06:18:09 -57.670628 7.389910 BFGS: 66 06:18:10 -100.944646 2.786002 BFGS: 67 06:18:10 -101.045995 2.415376 BFGS: 68 06:18:10 -101.238699 1.259206 BFGS: 69 06:18:10 -101.296465 1.006255 BFGS: 70 06:18:11 -101.391497 0.855140 BFGS: 71 06:18:11 -101.470208 0.802325 BFGS: 72 06:18:11 -101.537351 0.741748 BFGS: 73 06:18:11 -101.593514 0.675797 BFGS: 74 06:18:11 -54.915871 9.552671 BFGS: 75 06:18:12 -55.367593 9.175535 BFGS: 76 06:18:12 -101.548390 1.056886 BFGS: 77 06:18:12 -101.560967 0.956027 BFGS: 78 06:18:12 -101.619431 0.603263 BFGS: 79 06:18:12 -101.658038 0.564450 BFGS: 80 06:18:12 -101.687826 0.509433 BFGS: 81 06:18:13 -101.711012 0.462206 BFGS: 82 06:18:13 -101.727527 0.522001 BFGS: 83 06:18:13 -53.564204 9.806799 BFGS: 84 06:18:13 -53.930870 9.641343 BFGS: 85 06:18:13 -54.395721 9.416911 BFGS: 86 06:18:13 -54.853833 9.182902 BFGS: 87 06:18:14 -55.299248 8.944033 BFGS: 88 06:18:14 -63.065444 8.610733 BFGS: 89 06:18:14 -63.502952 8.346343 BFGS: 90 06:18:14 -63.919283 8.090408 BFGS: 91 06:18:14 -64.316570 7.841665 BFGS: 92 06:18:14 -64.696526 7.599302 BFGS: 93 06:18:15 -65.060568 7.362735 BFGS: 94 06:18:15 -65.409881 7.131515 BFGS: 95 06:18:15 -65.745477 6.905271 BFGS: 96 06:18:15 -66.068219 6.683690 BFGS: 97 06:18:15 -66.378855 6.466498 BFGS: 98 06:18:15 -66.678037 6.253460 BFGS: 99 06:18:16 -66.966334 6.044366 BFGS: 100 06:18:16 -67.244250 5.839032 BFGS: 101 06:18:16 -67.512229 5.637294 BFGS: 102 06:18:16 -67.770670 5.439008 BFGS: 103 06:18:16 -68.019928 5.244044 BFGS: 104 06:18:17 -68.260325 5.052288 BFGS: 105 06:18:17 -68.492152 4.863637 BFGS: 106 06:18:17 -68.715673 4.677998 BFGS: 107 06:18:17 -68.931131 4.495289 BFGS: 108 06:18:18 -69.138749 4.315435 BFGS: 109 06:18:18 -69.338732 4.166923 BFGS: 110 06:18:18 -69.531270 4.065214 BFGS: 111 06:18:18 -69.716543 3.964023 BFGS: 112 06:18:19 -69.894715 3.863371 BFGS: 113 06:18:19 -70.065943 3.763276 BFGS: 114 06:18:19 -70.230373 3.663761 BFGS: 115 06:18:19 -70.388147 3.564848 BFGS: 116 06:18:20 -70.539395 3.466559 BFGS: 117 06:18:20 -70.684245 3.368918 BFGS: 118 06:18:20 -70.822819 3.271947 BFGS: 119 06:18:20 -70.955232 3.175672 BFGS: 120 06:18:21 -71.081598 3.080115 BFGS: 121 06:18:21 -63.683149 2.548192 BFGS: 122 06:18:21 -63.798941 2.355793 BFGS: 123 06:18:21 -63.907265 2.180136 BFGS: 124 06:18:22 -64.008889 2.016345 BFGS: 125 06:18:22 -64.104304 1.861270 BFGS: 126 06:18:22 -64.193848 1.712851 BFGS: 127 06:18:22 -64.277764 1.569732 BFGS: 128 06:18:23 -64.356244 1.431019 BFGS: 129 06:18:23 -64.429443 1.296127 BFGS: 130 06:18:23 -64.497497 1.164687 BFGS: 131 06:18:23 -64.560526 1.231605 BFGS: 132 06:18:23 -64.618645 1.311354 BFGS: 133 06:18:24 -64.671964 1.390095 BFGS: 134 06:18:24 -64.720592 1.467771 BFGS: 135 06:18:24 -64.764636 1.544320 BFGS: 136 06:18:24 -64.804211 1.619671 BFGS: 137 06:18:24 -64.839434 1.693738 BFGS: 138 06:18:25 -64.870434 1.766416 BFGS: 139 06:18:25 -64.897352 1.837576 BFGS: 140 06:18:25 -64.920348 1.907045 BFGS: 141 06:18:25 -64.939614 1.974590 BFGS: 142 06:18:26 -64.955387 2.039880 BFGS: 143 06:18:26 -64.967982 2.102419 BFGS: 144 06:18:26 -64.977847 2.161423 BFGS: 145 06:18:26 -64.985683 2.215589 BFGS: 146 06:18:27 -64.992633 2.262750 BFGS: 147 06:18:27 -65.000403 2.299980 BFGS: 148 06:18:27 -65.010338 2.323929 BFGS: 149 06:18:27 -65.022365 2.334789 BFGS: 150 06:18:27 -65.036465 2.336520 BFGS: 151 06:18:28 -65.052365 2.332255 BFGS: 152 06:18:28 -65.069751 2.324276 BFGS: 153 06:18:28 -65.088342 2.314215 BFGS: 154 06:18:29 -65.107896 2.303245 BFGS: 155 06:18:29 -59.792844 2.876682 BFGS: 156 06:18:29 -59.815191 2.874704 BFGS: 157 06:18:29 -59.837857 2.872253 BFGS: 158 06:18:29 -59.860833 2.869213 BFGS: 159 06:18:30 -59.884101 2.865485 BFGS: 160 06:18:30 -57.335321 3.468789 BFGS: 161 06:18:30 -57.498503 3.431807 BFGS: 162 06:18:30 -57.713264 3.371591 BFGS: 163 06:18:30 -57.910261 3.311238 BFGS: 164 06:18:30 -58.095437 3.252523 BFGS: 165 06:18:31 -58.271904 3.196391 BFGS: 166 06:18:31 -58.441557 3.143330 BFGS: 167 06:18:31 -58.605674 3.093550 BFGS: 168 06:18:32 -58.765165 3.047077 BFGS: 169 06:18:32 -58.920703 3.003814 BFGS: 170 06:18:32 -59.072797 2.963580 BFGS: 171 06:18:33 -59.221834 2.926132 BFGS: 172 06:18:33 -59.368105 2.891183 BFGS: 173 06:18:33 -59.511831 2.858414 BFGS: 174 06:18:33 -59.653175 2.827484 BFGS: 175 06:18:34 -59.792254 2.798030 BFGS: 176 06:18:34 -59.929152 2.769675 BFGS: 177 06:18:34 -60.063926 2.742035 BFGS: 178 06:18:35 -60.196614 2.719517 BFGS: 179 06:18:35 -60.327245 2.761041 BFGS: 180 06:18:35 -60.455839 2.799942 BFGS: 181 06:18:35 -44.097036 4.771613 BFGS: 182 06:18:36 -44.298547 4.745909 BFGS: 183 06:18:36 -44.507321 4.711002 BFGS: 184 06:18:36 -44.723601 4.667989 BFGS: 185 06:18:37 -44.947526 4.617603 BFGS: 186 06:18:37 -61.400506 2.714600 BFGS: 187 06:18:37 -61.543906 2.700982 BFGS: 188 06:18:37 -45.476642 4.508940 BFGS: 189 06:18:37 -45.619601 4.481438 BFGS: 190 06:18:38 -45.761400 4.452298 BFGS: 191 06:18:38 -45.901743 4.421531 BFGS: 192 06:18:38 -46.040293 4.389125 BFGS: 193 06:18:38 -46.176699 4.355050 BFGS: 194 06:18:39 -46.310616 4.319263 BFGS: 195 06:18:39 -40.232355 4.202670 BFGS: 196 06:18:39 -40.352604 4.166874 BFGS: 197 06:18:39 -40.466798 4.130677 BFGS: 198 06:18:40 -40.575039 4.094047 BFGS: 199 06:18:40 -40.677459 4.056941 BFGS: 200 06:18:40 -40.774223 4.019301 BFGS: 201 06:18:41 -40.865533 3.981050 BFGS: 202 06:18:41 -40.951639 3.942091 BFGS: 203 06:18:41 -41.032844 3.902296 BFGS: 204 06:18:42 -41.109515 3.861505 BFGS: 205 06:18:42 -41.182096 3.819511 BFGS: 206 06:18:42 -41.251123 3.783831 BFGS: 207 06:18:43 -41.317247 3.752412 BFGS: 208 06:18:43 -41.381259 3.714534 BFGS: 209 06:18:44 -41.444132 3.668895 BFGS: 210 06:18:44 -41.507089 3.848431 BFGS: 211 06:18:44 -41.571713 4.052543 BFGS: 212 06:18:45 -41.640177 4.269369 BFGS: 213 06:18:45 -41.712618 4.491284 BFGS: 214 06:18:45 -41.781651 4.679476 BFGS: 215 06:18:46 -41.850868 4.828021 BFGS: 216 06:18:46 -41.922422 4.929089 BFGS: 217 06:18:47 -41.997133 4.968911 BFGS: 218 06:18:47 -42.074369 4.912851 BFGS: 219 06:18:47 -42.121499 4.770529 BFGS: 220 06:18:48 -42.154689 4.600009 BFGS: 221 06:18:48 -42.183859 4.415326 BFGS: 222 06:18:48 -42.211705 4.274568 BFGS: 223 06:18:48 -42.240010 4.214063 BFGS: 224 06:18:49 -42.271571 4.115559 BFGS: 225 06:18:49 -42.312125 3.973552 BFGS: 226 06:18:49 -42.373038 3.774785 BFGS: 227 06:18:50 -42.425644 3.676844 BFGS: 228 06:18:50 -42.480740 3.625152 BFGS: 229 06:18:50 -42.540784 3.595391 BFGS: 230 06:18:50 -42.607062 3.675373 BFGS: 231 06:18:50 -42.680976 3.787651 BFGS: 232 06:18:51 -42.764046 3.896863 BFGS: 233 06:18:51 -42.857652 3.997391 BFGS: 234 06:18:51 -42.962832 4.085882 BFGS: 235 06:18:52 -43.080206 4.160536 BFGS: 236 06:18:52 -43.210011 4.220529 BFGS: 237 06:18:53 -43.352166 4.265623 BFGS: 238 06:18:53 -43.506349 4.295926 BFGS: 239 06:18:53 -43.672061 4.311744 BFGS: 240 06:18:53 -43.848663 4.313509 BFGS: 241 06:18:54 -44.035411 4.301732 BFGS: 242 06:18:54 -44.231468 4.276988 BFGS: 243 06:18:55 -44.435920 4.239902 BFGS: 244 06:18:55 -44.647783 4.191146 BFGS: 245 06:18:55 -44.866011 4.131434 BFGS: 246 06:18:55 -45.089509 4.061515 BFGS: 247 06:18:55 -58.767786 3.841039 BFGS: 248 06:18:56 -58.920453 3.540901 BFGS: 249 06:18:56 -59.066569 3.223859 BFGS: 250 06:18:56 -59.203698 2.894263 BFGS: 251 06:18:57 -59.331004 2.556635 BFGS: 252 06:18:57 -59.448952 2.215828 BFGS: 253 06:18:57 -59.559017 1.998265 BFGS: 254 06:18:58 -59.663393 1.958846 BFGS: 255 06:18:58 -66.429459 3.056313 BFGS: 256 06:18:58 -66.527639 3.235884 BFGS: 257 06:18:59 -66.568140 3.232898 BFGS: 258 06:18:59 -66.608366 3.052783 BFGS: 259 06:18:59 -66.645881 2.700463 BFGS: 260 06:19:00 -66.669705 2.433251 BFGS: 261 06:19:00 -66.695590 2.217779 BFGS: 262 06:19:00 -73.525583 1.583885 BFGS: 263 06:19:01 -66.708205 2.264819 BFGS: 264 06:19:01 -66.718890 2.289770 BFGS: 265 06:19:01 -73.514866 1.785495 BFGS: 266 06:19:01 -73.550894 1.768531 BFGS: 267 06:19:02 -66.678049 2.309538 BFGS: 268 06:19:02 -66.707645 2.335992 BFGS: 269 06:19:02 -73.546400 1.805951 BFGS: 270 06:19:02 -66.727000 2.330046 BFGS: 271 06:19:03 -73.570994 1.795166 BFGS: 272 06:19:03 -66.735110 2.324053 BFGS: 273 06:19:04 -66.740784 2.322077 BFGS: 274 06:19:04 -73.578830 1.771946 BFGS: 275 06:19:04 -73.586041 1.754252 BFGS: 276 06:19:05 -66.763700 2.247525 BFGS: 277 06:19:05 -66.771547 2.228129 BFGS: 278 06:19:05 -66.779485 2.205608 BFGS: 279 06:19:06 -73.614654 1.653834 BFGS: 280 06:19:06 -73.621672 1.621423 BFGS: 281 06:19:06 -66.794201 2.087952 BFGS: 282 06:19:07 -66.802544 2.059200 BFGS: 283 06:19:07 -66.882360 1.785672 BFGS: 284 06:19:08 -60.026408 1.381395 BFGS: 285 06:19:08 -60.080948 1.312346 BFGS: 286 06:19:08 -66.928891 1.646706 BFGS: 287 06:19:09 -66.950439 1.578782 BFGS: 288 06:19:09 -60.088872 1.339446 BFGS: 289 06:19:09 -60.111325 1.247780 BFGS: 290 06:19:10 -73.695075 1.309545 BFGS: 291 06:19:10 -66.931471 1.650212 BFGS: 292 06:19:10 -60.052404 1.528979 BFGS: 293 06:19:11 -60.123509 1.247159 BFGS: 294 06:19:11 -73.659831 1.381075 BFGS: 295 06:19:11 -66.920587 1.687699 BFGS: 296 06:19:12 -60.059203 1.522131 BFGS: 297 06:19:12 -60.136032 1.220993 BFGS: 298 06:19:12 -73.648793 1.393800 BFGS: 299 06:19:12 -73.722929 1.308293 BFGS: 300 06:19:12 -60.071966 1.454581 BFGS: 301 06:19:13 -66.964395 1.580818 BFGS: 302 06:19:13 -60.116376 1.300790 BFGS: 303 06:19:14 -60.132295 1.242939 BFGS: 304 06:19:14 -73.675722 1.339135 BFGS: 305 06:19:14 -73.734258 1.301579 BFGS: 306 06:19:15 -60.075909 1.427494 BFGS: 307 06:19:15 -66.947492 1.733778 BFGS: 308 06:19:15 -73.645033 1.404598 BFGS: 309 06:19:15 -73.724639 1.304159 BFGS: 310 06:19:16 -60.069436 1.448549 BFGS: 311 06:19:16 -66.965458 1.577331 BFGS: 312 06:19:16 -60.115311 1.296726 BFGS: 313 06:19:17 -60.131337 1.240696 BFGS: 314 06:19:17 -73.682189 1.335530 BFGS: 315 06:19:17 -73.737845 1.299387 BFGS: 316 06:19:17 -60.074694 1.425060 BFGS: 317 06:19:18 -60.136929 1.217922 BFGS: 318 06:19:18 -73.677508 1.338160 BFGS: 319 06:19:18 -73.733835 1.302059 BFGS: 320 06:19:19 -60.078492 1.410887 BFGS: 321 06:19:19 -60.140451 1.204240 BFGS: 322 06:19:19 -73.674341 1.339786 BFGS: 323 06:19:20 -73.731259 1.303968 BFGS: 324 06:19:20 -60.081684 1.399795 BFGS: 325 06:19:20 -66.967752 1.575782 BFGS: 326 06:19:20 -60.121937 1.278652 BFGS: 327 06:19:21 -66.943823 1.756543 BFGS: 328 06:19:21 -73.712303 1.308421 BFGS: 329 06:19:21 -73.752074 1.286873 BFGS: 330 06:19:21 -60.021144 1.631451 BFGS: 331 06:19:22 -60.113031 1.310086 BFGS: 332 06:19:22 -73.683454 1.329297 BFGS: 333 06:19:22 -73.746850 1.292492 BFGS: 334 06:19:23 -60.045156 1.542888 BFGS: 335 06:19:23 -60.123528 1.270352 BFGS: 336 06:19:23 -73.682209 1.332854 BFGS: 337 06:19:24 -73.742492 1.296513 BFGS: 338 06:19:24 -60.058834 1.493387 BFGS: 339 06:19:24 -60.130507 1.244081 BFGS: 340 06:19:25 -73.679633 1.335702 BFGS: 341 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06:41:31 -73.818356 1.282968 BFGS: 9780 06:41:31 -60.197907 1.270891 BFGS: 9781 06:41:31 -60.211975 1.255198 BFGS: 9782 06:41:31 -73.736340 1.344982 BFGS: 9783 06:41:31 -73.781780 1.312231 BFGS: 9784 06:41:31 -60.159664 1.335436 BFGS: 9785 06:41:31 -67.017965 1.704311 BFGS: 9786 06:41:31 -73.761756 1.331189 BFGS: 9787 06:41:31 -73.798542 1.302095 BFGS: 9788 06:41:31 -60.138621 1.387414 BFGS: 9789 06:41:31 -60.201472 1.265435 BFGS: 9790 06:41:31 -73.745766 1.342705 BFGS: 9791 06:41:32 -73.790254 1.308489 BFGS: 9792 06:41:32 -60.149183 1.359828 BFGS: 9793 06:41:32 -60.210478 1.255395 BFGS: 9794 06:41:32 -73.737576 1.348364 BFGS: 9795 06:41:32 -73.783115 1.313958 BFGS: 9796 06:41:32 -60.158104 1.336549 BFGS: 9797 06:41:32 -60.218063 1.246775 BFGS: 9798 06:41:32 -73.730494 1.353218 BFGS: 9799 06:41:32 -73.776950 1.318649 BFGS: 9800 06:41:32 -60.165680 1.316798 BFGS: 9801 06:41:32 -73.817262 1.285575 BFGS: 9802 06:41:33 -60.199526 1.268611 BFGS: 9803 06:41:33 -60.213434 1.252521 BFGS: 9804 06:41:33 -73.734649 1.350048 BFGS: 9805 06:41:33 -73.780641 1.315539 BFGS: 9806 06:41:33 -60.160887 1.328535 BFGS: 9807 06:41:33 -67.020245 1.685444 BFGS: 9808 06:41:33 -60.205670 1.263354 BFGS: 9809 06:41:33 -60.216860 1.251160 BFGS: 9810 06:41:33 -73.732774 1.343906 BFGS: 9811 06:41:33 -73.778182 1.312791 BFGS: 9812 06:41:33 -60.164835 1.317746 BFGS: 9813 06:41:33 -73.818078 1.282843 BFGS: 9814 06:41:34 -60.198579 1.270199 BFGS: 9815 06:41:34 -60.212502 1.254957 BFGS: 9816 06:41:34 -73.737215 1.342485 BFGS: 9817 06:41:34 -73.781911 1.311104 BFGS: 9818 06:41:34 -60.161024 1.326733 BFGS: 9819 06:41:34 -67.018013 1.703663 BFGS: 9820 06:41:34 -73.770354 1.324022 BFGS: 9821 06:41:34 -73.802280 1.298874 BFGS: 9822 06:41:34 -60.135501 1.387360 BFGS: 9823 06:41:34 -60.197875 1.269387 BFGS: 9824 06:41:34 -73.750433 1.338469 BFGS: 9825 06:41:35 -73.793699 1.305417 BFGS: 9826 06:41:35 -60.146519 1.359398 BFGS: 9827 06:41:35 -60.207343 1.259019 BFGS: 9828 06:41:35 -73.741952 1.344342 BFGS: 9829 06:41:35 -73.786253 1.311079 BFGS: 9830 06:41:35 -60.155880 1.335747 BFGS: 9831 06:41:35 -60.215368 1.250027 BFGS: 9832 06:41:35 -73.734555 1.349438 BFGS: 9833 06:41:35 -73.779771 1.315987 BFGS: 9834 06:41:35 -60.163881 1.315600 BFGS: 9835 06:41:35 -67.019580 1.685485 BFGS: 9836 06:41:35 -60.208860 1.259816 BFGS: 9837 06:41:36 -67.017389 1.703178 BFGS: 9838 06:41:36 -73.806196 1.295718 BFGS: 9839 06:41:36 -73.815077 1.287365 BFGS: 9840 06:41:36 -60.117264 1.436374 BFGS: 9841 06:41:36 -60.183341 1.290774 BFGS: 9842 06:41:36 -73.762334 1.333965 BFGS: 9843 06:41:36 -73.804540 1.297120 BFGS: 9844 06:41:36 -60.130568 1.404496 BFGS: 9845 06:41:36 -60.195046 1.276251 BFGS: 9846 06:41:36 -73.751270 1.342402 BFGS: 9847 06:41:36 -73.795306 1.305184 BFGS: 9848 06:41:36 -60.142046 1.376488 BFGS: 9849 06:41:36 -60.205026 1.264052 BFGS: 9850 06:41:37 -73.741805 1.349228 BFGS: 9851 06:41:37 -73.787312 1.311835 BFGS: 9852 06:41:37 -60.151854 1.352138 BFGS: 9853 06:41:37 -60.213472 1.253810 BFGS: 9854 06:41:37 -73.733727 1.354800 BFGS: 9855 06:41:37 -73.780432 1.317338 BFGS: 9856 06:41:37 -60.160204 1.331121 BFGS: 9857 06:41:37 -60.220606 1.245193 BFGS: 9858 06:41:37 -73.726839 1.359376 BFGS: 9859 06:41:37 -73.774529 1.321910 BFGS: 9860 06:41:37 -60.167307 1.313068 BFGS: 9861 06:41:37 -73.815643 1.286326 BFGS: 9862 06:41:38 -60.201455 1.268591 BFGS: 9863 06:41:38 -60.215462 1.251666 BFGS: 9864 06:41:38 -73.731406 1.355382 BFGS: 9865 06:41:38 -73.778602 1.318219 BFGS: 9866 06:41:38 -60.161933 1.327257 BFGS: 9867 06:41:38 -67.019943 1.683609 BFGS: 9868 06:41:38 -60.206172 1.264489 BFGS: 9869 06:41:38 -67.016602 1.706670 BFGS: 9870 06:41:38 -73.800304 1.301390 BFGS: 9871 06:41:38 -73.812847 1.289192 BFGS: 9872 06:41:38 -60.115920 1.452929 BFGS: 9873 06:41:38 -60.184957 1.290678 BFGS: 9874 06:41:39 -73.757757 1.339352 BFGS: 9875 06:41:39 -73.802011 1.299635 BFGS: 9876 06:41:39 -60.130006 1.418385 BFGS: 9877 06:41:39 -60.196941 1.275352 BFGS: 9878 06:41:39 -73.746552 1.347975 BFGS: 9879 06:41:39 -73.792710 1.308006 BFGS: 9880 06:41:39 -60.141833 1.388523 BFGS: 9881 06:41:39 -60.206912 1.262815 BFGS: 9882 06:41:39 -73.737126 1.354772 BFGS: 9883 06:41:39 -73.784804 1.314725 BFGS: 9884 06:41:39 -60.151712 1.362985 BFGS: 9885 06:41:39 -60.215175 1.252535 BFGS: 9886 06:41:39 -73.729215 1.360168 BFGS: 9887 06:41:40 -73.778119 1.320142 BFGS: 9888 06:41:40 -60.159956 1.341292 BFGS: 9889 06:41:40 -67.020160 1.683299 BFGS: 9890 06:41:40 -60.203320 1.268557 BFGS: 9891 06:41:40 -60.216083 1.253209 BFGS: 9892 06:41:40 -73.729203 1.355160 BFGS: 9893 06:41:40 -73.777471 1.317517 BFGS: 9894 06:41:40 -60.161176 1.338916 BFGS: 9895 06:41:40 -73.818860 1.281848 BFGS: 9896 06:41:40 -60.197079 1.275244 BFGS: 9897 06:41:40 -60.211585 1.257938 BFGS: 9898 06:41:40 -73.733509 1.352320 BFGS: 9899 06:41:40 -73.781140 1.314874 BFGS: 9900 06:41:41 -60.156925 1.350890 BFGS: 9901 06:41:41 -67.017770 1.704619 BFGS: 9902 06:41:41 -73.736148 1.353794 BFGS: 9903 06:41:41 -73.787559 1.311933 BFGS: 9904 06:41:41 -60.148852 1.372335 BFGS: 9905 06:41:41 -60.212506 1.255079 BFGS: 9906 06:41:41 -73.732282 1.356050 BFGS: 9907 06:41:41 -73.780460 1.317570 BFGS: 9908 06:41:41 -60.157767 1.348363 BFGS: 9909 06:41:41 -60.219905 1.246282 BFGS: 9910 06:41:41 -73.725348 1.360651 BFGS: 9911 06:41:41 -73.774482 1.322195 BFGS: 9912 06:41:41 -60.165174 1.328285 BFGS: 9913 06:41:42 -73.816334 1.285769 BFGS: 9914 06:41:42 -60.200392 1.270194 BFGS: 9915 06:41:42 -60.214692 1.252943 BFGS: 9916 06:41:42 -73.730184 1.356459 BFGS: 9917 06:41:42 -73.778670 1.318358 BFGS: 9918 06:41:42 -60.159780 1.343084 BFGS: 9919 06:41:42 -67.020432 1.683490 BFGS: 9920 06:41:42 -60.203600 1.267603 BFGS: 9921 06:41:42 -60.216139 1.253030 BFGS: 9922 06:41:42 -73.729946 1.351731 BFGS: 9923 06:41:42 -73.777731 1.316003 BFGS: 9924 06:41:42 -60.161694 1.338257 BFGS: 9925 06:41:42 -73.818889 1.281990 BFGS: 9926 06:41:43 -60.197273 1.274217 BFGS: 9927 06:41:43 -60.211703 1.257510 BFGS: 9928 06:41:43 -73.734355 1.349264 BFGS: 9929 06:41:43 -73.781433 1.313605 BFGS: 9930 06:41:43 -60.157619 1.349260 BFGS: 9931 06:41:43 -67.017820 1.705072 BFGS: 9932 06:41:43 -73.743800 1.346080 BFGS: 9933 06:41:43 -73.790888 1.308490 BFGS: 9934 06:41:43 -60.145799 1.380137 BFGS: 9935 06:41:43 -60.209400 1.258505 BFGS: 9936 06:41:43 -73.736283 1.351226 BFGS: 9937 06:41:43 -73.783392 1.314407 BFGS: 9938 06:41:43 -60.155305 1.354463 BFGS: 9939 06:41:43 -60.217330 1.249289 BFGS: 9940 06:41:44 -73.728943 1.356232 BFGS: 9941 06:41:44 -73.777036 1.319340 BFGS: 9942 06:41:44 -60.163230 1.332953 BFGS: 9943 06:41:44 -73.818210 1.284271 BFGS: 9944 06:41:44 -60.198394 1.272028 BFGS: 9945 06:41:44 -60.212666 1.255175 BFGS: 9946 06:41:44 -73.733220 1.352700 BFGS: 9947 06:41:44 -73.780762 1.316026 BFGS: 9948 06:41:44 -60.158401 1.345709 BFGS: 9949 06:41:44 -60.220013 1.246475 BFGS: 9950 06:41:44 -73.726356 1.357408 BFGS: 9951 06:41:44 -73.774818 1.320681 BFGS: 9952 06:41:44 -60.165850 1.325643 BFGS: 9953 06:41:44 -73.816345 1.285748 BFGS: 9954 06:41:45 -60.200684 1.269477 BFGS: 9955 06:41:45 -60.214887 1.252743 BFGS: 9956 06:41:45 -73.731168 1.353678 BFGS: 9957 06:41:45 -73.778979 1.317171 BFGS: 9958 06:41:45 -60.160641 1.339557 BFGS: 9959 06:41:45 -67.020462 1.683705 BFGS: 9960 06:41:45 -60.204672 1.266143 BFGS: 9961 06:41:45 -60.216843 1.252346 BFGS: 9962 06:41:45 -73.730528 1.349058 BFGS: 9963 06:41:45 -73.777667 1.314977 BFGS: 9964 06:41:45 -60.163095 1.332927 BFGS: 9965 06:41:45 -73.818503 1.282400 BFGS: 9966 06:41:45 -60.198109 1.272844 BFGS: 9967 06:41:45 -60.212388 1.256671 BFGS: 9968 06:41:46 -73.735002 1.346919 BFGS: 9969 06:41:46 -73.781420 1.312783 BFGS: 9970 06:41:46 -60.159055 1.343409 BFGS: 9971 06:41:46 -67.018143 1.704077 BFGS: 9972 06:41:46 -73.752164 1.338568 BFGS: 9973 06:41:46 -73.794389 1.305212 BFGS: 9974 06:41:46 -60.142838 1.384938 BFGS: 9975 06:41:46 -60.206179 1.262116 BFGS: 9976 06:41:46 -73.740593 1.346787 BFGS: 9977 06:41:46 -73.786516 1.311373 BFGS: 9978 06:41:46 -60.152872 1.358087 BFGS: 9979 06:41:46 -60.214620 1.252500 BFGS: 9980 06:41:46 -73.732858 1.352135 BFGS: 9981 06:41:46 -73.779793 1.316581 BFGS: 9982 06:41:47 -60.161283 1.335535 BFGS: 9983 06:41:47 -67.020568 1.684346 BFGS: 9984 06:41:47 -60.205359 1.265054 BFGS: 9985 06:41:47 -60.217137 1.251884 BFGS: 9986 06:41:47 -73.731636 1.347125 BFGS: 9987 06:41:47 -73.777988 1.314218 BFGS: 9988 06:41:47 -60.164191 1.327355 BFGS: 9989 06:41:47 -73.818367 1.282661 BFGS: 9990 06:41:47 -60.198630 1.271926 BFGS: 9991 06:41:47 -60.212740 1.256130 BFGS: 9992 06:41:47 -73.735993 1.345231 BFGS: 9993 06:41:47 -73.781677 1.312161 BFGS: 9994 06:41:48 -60.160190 1.337268 BFGS: 9995 06:41:48 -67.018236 1.704026 BFGS: 9996 06:41:48 -73.759336 1.332821 BFGS: 9997 06:41:48 -73.797489 1.302673 BFGS: 9998 06:41:48 -60.140324 1.386841 BFGS: 9999 06:41:48 -60.203289 1.265213 BFGS: 10000 06:41:48 -73.744454 1.343504 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.7187561191121894 eV/Angstrom Maximum stress component: 0.14091166525668142 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 = [[1.46089264e-01 1.41805004e-01 2.13369206e-32] [8.53910736e-01 8.58194996e-01 0.00000000e+00] [8.53910736e-01 1.41805004e-01 1.23094855e-31] [1.46089264e-01 8.58194996e-01 0.00000000e+00] [6.46089264e-01 6.41805004e-01 2.16343175e-32] [3.53910736e-01 3.58194996e-01 0.00000000e+00] [3.53910736e-01 6.41805004e-01 1.23255943e-31] [6.46089264e-01 3.58194996e-01 0.00000000e+00] [1.46289475e-01 3.57436842e-01 5.00000000e-01] [8.53710525e-01 6.42563158e-01 5.00000000e-01] [8.53710525e-01 3.57436842e-01 5.00000000e-01] [1.46289475e-01 6.42563158e-01 5.00000000e-01] [6.46289475e-01 8.57436842e-01 5.00000000e-01] [3.53710525e-01 1.42563158e-01 5.00000000e-01] [3.53710525e-01 8.57436842e-01 5.00000000e-01] [6.46289475e-01 1.42563158e-01 5.00000000e-01]] cellpar = Cell([[6.0269932564574065, -2.7276087736302583e-35, 0.0], [2.0071277742150985e-35, 6.270882855663789, 0.0], [0.0, 0.0, 2.886365800333128]]) forces = [[-0.63457603 -0.53541523 0. ] [ 0.63457603 0.53541523 0. ] [ 0.63457603 -0.53541523 0. ] [-0.63457603 0.53541523 0. ] [-0.63457603 -0.53541523 0. ] [ 0.63457603 0.53541523 0. ] [ 0.63457603 -0.53541523 0. ] [-0.63457603 0.53541523 0. ] [-0.71875612 0.69775136 0. ] [ 0.71875612 -0.69775136 0. ] [ 0.71875612 0.69775136 0. ] [-0.71875612 -0.69775136 0. ] [-0.71875612 0.69775136 0. ] [ 0.71875612 -0.69775136 0. ] [ 0.71875612 0.69775136 0. ] [-0.71875612 -0.69775136 0. ]] stress = [1.28602876e-01 1.40911665e-01 4.24227181e-03 0.00000000e+00 0.00000000e+00 2.60911853e-33] energy per atom = -4.609028384290378 =============================================== 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.