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 16:32:24 -48.890458 9.1862 BFGS: 1 16:32:24 -52.703032 4.9585 BFGS: 2 16:32:25 -18.446369 9.7001 BFGS: 3 16:32:25 -19.316448 9.3087 BFGS: 4 16:32:25 -20.156002 9.0683 BFGS: 5 16:32:25 -55.746180 4.6971 BFGS: 6 16:32:25 -56.291105 4.6167 BFGS: 7 16:32:25 -56.797562 4.5338 BFGS: 8 16:32:25 -57.269758 4.4506 BFGS: 9 16:32:25 -57.710834 4.3671 BFGS: 10 16:32:25 -97.916041 9.2429 BFGS: 11 16:32:25 -98.358861 8.7843 BFGS: 12 16:32:25 -58.584562 3.5486 BFGS: 13 16:32:25 -58.765752 3.3587 BFGS: 14 16:32:25 -66.051466 6.2209 BFGS: 15 16:32:25 -109.706762 7.8102 BFGS: 16 16:32:25 -98.921577 8.3358 BFGS: 17 16:32:25 -99.107826 7.7093 BFGS: 18 16:32:25 -99.439490 6.5374 BFGS: 19 16:32:25 -99.664818 5.7633 BFGS: 20 16:32:25 -99.858450 5.1354 BFGS: 21 16:32:25 -110.643254 4.4507 BFGS: 22 16:32:25 -110.837071 4.1759 BFGS: 23 16:32:25 -100.302353 3.4981 BFGS: 24 16:32:25 -100.402828 2.8930 BFGS: 25 16:32:25 -100.505103 2.1452 BFGS: 26 16:32:25 -100.606110 1.6434 BFGS: 27 16:32:25 -111.468983 3.4201 BFGS: 28 16:32:25 -100.955846 1.2765 BFGS: 29 16:32:25 -101.063504 1.1666 BFGS: 30 16:32:25 -111.796946 3.8465 BFGS: 31 16:32:25 -111.891854 3.9903 BFGS: 32 16:32:25 -111.980895 4.1304 BFGS: 33 16:32:25 -112.063489 4.2699 BFGS: 34 16:32:25 -112.139073 4.4102 BFGS: 35 16:32:25 -62.587962 9.7712 BFGS: 36 16:32:25 -63.003803 8.9364 BFGS: 37 16:32:25 -64.547193 6.6511 BFGS: 38 16:32:25 -65.517237 6.2526 BFGS: 39 16:32:25 -66.077835 5.9359 BFGS: 40 16:32:25 -66.530039 5.6631 BFGS: 41 16:32:25 -66.931636 5.4181 BFGS: 42 16:32:25 -67.302174 5.1923 BFGS: 43 16:32:25 -67.649922 4.9808 BFGS: 44 16:32:25 -67.978771 4.7800 BFGS: 45 16:32:25 -109.530085 6.0192 BFGS: 46 16:32:25 -98.895424 5.5819 BFGS: 47 16:32:25 -99.145070 5.0859 BFGS: 48 16:32:25 -99.396790 4.5054 BFGS: 49 16:32:25 -99.665309 3.7079 BFGS: 50 16:32:25 -99.910958 2.7992 BFGS: 51 16:32:25 -100.206051 1.9447 BFGS: 52 16:32:25 -100.407594 1.5504 BFGS: 53 16:32:25 -100.583048 1.4213 BFGS: 54 16:32:25 -100.742645 1.3207 BFGS: 55 16:32:25 -100.888470 1.2150 BFGS: 56 16:32:25 -111.690089 3.6408 BFGS: 57 16:32:25 -111.807504 3.7782 BFGS: 58 16:32:25 -111.915064 3.9183 BFGS: 59 16:32:25 -112.012711 4.0612 BFGS: 60 16:32:25 -112.100327 4.2070 BFGS: 61 16:32:25 -112.177801 4.3556 BFGS: 62 16:32:25 -62.913059 9.3610 BFGS: 63 16:32:25 -63.311968 8.9275 BFGS: 64 16:32:25 -64.354385 7.9313 BFGS: 65 16:32:25 -57.670628 7.3899 BFGS: 66 16:32:25 -100.944646 2.7860 BFGS: 67 16:32:25 -101.045995 2.4154 BFGS: 68 16:32:25 -101.238699 1.2592 BFGS: 69 16:32:25 -101.296465 1.0063 BFGS: 70 16:32:25 -101.391497 0.8551 BFGS: 71 16:32:25 -101.470208 0.8023 BFGS: 72 16:32:25 -101.537351 0.7417 BFGS: 73 16:32:25 -101.593514 0.6758 BFGS: 74 16:32:25 -54.915871 9.5527 BFGS: 75 16:32:25 -55.367593 9.1755 BFGS: 76 16:32:25 -101.548390 1.0569 BFGS: 77 16:32:25 -101.560967 0.9560 BFGS: 78 16:32:25 -101.619431 0.6033 BFGS: 79 16:32:25 -101.658038 0.5644 BFGS: 80 16:32:25 -101.687826 0.5094 BFGS: 81 16:32:25 -101.711012 0.4622 BFGS: 82 16:32:25 -101.727527 0.5220 BFGS: 83 16:32:25 -53.564204 9.8068 BFGS: 84 16:32:25 -53.930870 9.6413 BFGS: 85 16:32:25 -54.395721 9.4169 BFGS: 86 16:32:25 -54.853833 9.1829 BFGS: 87 16:32:25 -55.299248 8.9440 BFGS: 88 16:32:25 -63.065444 8.6107 BFGS: 89 16:32:25 -63.502952 8.3463 BFGS: 90 16:32:25 -63.919283 8.0904 BFGS: 91 16:32:25 -64.316570 7.8417 BFGS: 92 16:32:25 -64.696526 7.5993 BFGS: 93 16:32:25 -65.060568 7.3627 BFGS: 94 16:32:25 -65.409881 7.1315 BFGS: 95 16:32:25 -65.745477 6.9053 BFGS: 96 16:32:25 -66.068219 6.6837 BFGS: 97 16:32:25 -66.378855 6.4665 BFGS: 98 16:32:25 -66.678037 6.2535 BFGS: 99 16:32:25 -66.966334 6.0444 BFGS: 100 16:32:25 -67.244250 5.8390 BFGS: 101 16:32:25 -67.512229 5.6373 BFGS: 102 16:32:25 -67.770670 5.4390 BFGS: 103 16:32:25 -68.019928 5.2440 BFGS: 104 16:32:25 -68.260325 5.0523 BFGS: 105 16:32:25 -68.492152 4.8636 BFGS: 106 16:32:25 -68.715673 4.6780 BFGS: 107 16:32:25 -68.931131 4.4953 BFGS: 108 16:32:25 -69.138749 4.3154 BFGS: 109 16:32:25 -69.338732 4.1669 BFGS: 110 16:32:25 -69.531270 4.0652 BFGS: 111 16:32:25 -69.716543 3.9640 BFGS: 112 16:32:25 -69.894715 3.8634 BFGS: 113 16:32:25 -70.065943 3.7633 BFGS: 114 16:32:25 -70.230373 3.6638 BFGS: 115 16:32:25 -70.388147 3.5648 BFGS: 116 16:32:25 -70.539395 3.4666 BFGS: 117 16:32:26 -70.684245 3.3689 BFGS: 118 16:32:26 -70.822819 3.2719 BFGS: 119 16:32:26 -70.955232 3.1757 BFGS: 120 16:32:26 -71.081598 3.0801 BFGS: 121 16:32:26 -63.683149 2.5482 BFGS: 122 16:32:26 -63.798941 2.3558 BFGS: 123 16:32:26 -63.907265 2.1801 BFGS: 124 16:32:26 -64.008889 2.0163 BFGS: 125 16:32:26 -64.104304 1.8613 BFGS: 126 16:32:26 -64.193848 1.7129 BFGS: 127 16:32:26 -64.277764 1.5697 BFGS: 128 16:32:26 -64.356244 1.4310 BFGS: 129 16:32:26 -64.429443 1.2961 BFGS: 130 16:32:26 -64.497497 1.1647 BFGS: 131 16:32:26 -64.560526 1.2316 BFGS: 132 16:32:26 -64.618645 1.3114 BFGS: 133 16:32:26 -64.671964 1.3901 BFGS: 134 16:32:26 -64.720592 1.4678 BFGS: 135 16:32:26 -64.764636 1.5443 BFGS: 136 16:32:26 -64.804211 1.6197 BFGS: 137 16:32:26 -64.839434 1.6937 BFGS: 138 16:32:26 -64.870434 1.7664 BFGS: 139 16:32:26 -64.897352 1.8376 BFGS: 140 16:32:26 -64.920348 1.9070 BFGS: 141 16:32:26 -64.939614 1.9746 BFGS: 142 16:32:26 -64.955387 2.0399 BFGS: 143 16:32:26 -64.967982 2.1024 BFGS: 144 16:32:26 -64.977847 2.1614 BFGS: 145 16:32:26 -64.985683 2.2156 BFGS: 146 16:32:26 -64.992633 2.2627 BFGS: 147 16:32:26 -65.000403 2.3000 BFGS: 148 16:32:26 -65.010338 2.3239 BFGS: 149 16:32:26 -65.022365 2.3348 BFGS: 150 16:32:26 -65.036465 2.3365 BFGS: 151 16:32:26 -65.052365 2.3323 BFGS: 152 16:32:26 -65.069751 2.3243 BFGS: 153 16:32:26 -65.088342 2.3142 BFGS: 154 16:32:26 -65.107896 2.3032 BFGS: 155 16:32:26 -59.792844 2.8767 BFGS: 156 16:32:26 -59.815191 2.8747 BFGS: 157 16:32:26 -59.837857 2.8723 BFGS: 158 16:32:26 -59.860833 2.8692 BFGS: 159 16:32:26 -59.884101 2.8655 BFGS: 160 16:32:26 -57.335321 3.4688 BFGS: 161 16:32:26 -57.498503 3.4318 BFGS: 162 16:32:26 -57.713264 3.3716 BFGS: 163 16:32:26 -57.910261 3.3112 BFGS: 164 16:32:26 -58.095437 3.2525 BFGS: 165 16:32:26 -58.271904 3.1964 BFGS: 166 16:32:26 -58.441557 3.1433 BFGS: 167 16:32:26 -58.605674 3.0935 BFGS: 168 16:32:26 -58.765165 3.0471 BFGS: 169 16:32:26 -58.920703 3.0038 BFGS: 170 16:32:26 -59.072797 2.9636 BFGS: 171 16:32:26 -59.221834 2.9261 BFGS: 172 16:32:26 -59.368105 2.8912 BFGS: 173 16:32:26 -59.511831 2.8584 BFGS: 174 16:32:26 -59.653175 2.8275 BFGS: 175 16:32:26 -59.792254 2.7980 BFGS: 176 16:32:26 -59.929152 2.7697 BFGS: 177 16:32:26 -60.063926 2.7420 BFGS: 178 16:32:26 -60.196614 2.7195 BFGS: 179 16:32:26 -60.327245 2.7610 BFGS: 180 16:32:26 -60.455839 2.7999 BFGS: 181 16:32:26 -44.097036 4.7716 BFGS: 182 16:32:26 -44.298547 4.7459 BFGS: 183 16:32:26 -44.507321 4.7110 BFGS: 184 16:32:26 -44.723601 4.6680 BFGS: 185 16:32:26 -44.947526 4.6176 BFGS: 186 16:32:26 -61.400506 2.7146 BFGS: 187 16:32:26 -61.543906 2.7010 BFGS: 188 16:32:26 -45.476642 4.5089 BFGS: 189 16:32:26 -45.619601 4.4814 BFGS: 190 16:32:26 -45.761400 4.4523 BFGS: 191 16:32:26 -45.901743 4.4215 BFGS: 192 16:32:26 -46.040293 4.3891 BFGS: 193 16:32:26 -46.176699 4.3551 BFGS: 194 16:32:26 -46.310616 4.3193 BFGS: 195 16:32:26 -40.232355 4.2027 BFGS: 196 16:32:26 -40.352604 4.1669 BFGS: 197 16:32:26 -40.466798 4.1307 BFGS: 198 16:32:26 -40.575039 4.0940 BFGS: 199 16:32:26 -40.677459 4.0569 BFGS: 200 16:32:26 -40.774223 4.0193 BFGS: 201 16:32:26 -40.865533 3.9811 BFGS: 202 16:32:26 -40.951639 3.9421 BFGS: 203 16:32:26 -41.032844 3.9023 BFGS: 204 16:32:26 -41.109515 3.8615 BFGS: 205 16:32:26 -41.182096 3.8195 BFGS: 206 16:32:26 -41.251123 3.7838 BFGS: 207 16:32:26 -41.317247 3.7524 BFGS: 208 16:32:26 -41.381259 3.7145 BFGS: 209 16:32:26 -41.444132 3.6689 BFGS: 210 16:32:26 -41.507089 3.8484 BFGS: 211 16:32:26 -41.571713 4.0525 BFGS: 212 16:32:26 -41.640177 4.2694 BFGS: 213 16:32:26 -41.712618 4.4913 BFGS: 214 16:32:26 -41.781651 4.6795 BFGS: 215 16:32:26 -41.850868 4.8280 BFGS: 216 16:32:26 -41.922422 4.9291 BFGS: 217 16:32:26 -41.997133 4.9689 BFGS: 218 16:32:26 -42.074369 4.9129 BFGS: 219 16:32:26 -42.121499 4.7705 BFGS: 220 16:32:26 -42.154689 4.6000 BFGS: 221 16:32:26 -42.183859 4.4153 BFGS: 222 16:32:26 -42.211705 4.2746 BFGS: 223 16:32:26 -42.240010 4.2141 BFGS: 224 16:32:26 -42.271571 4.1156 BFGS: 225 16:32:26 -42.312125 3.9736 BFGS: 226 16:32:26 -42.373038 3.7748 BFGS: 227 16:32:26 -42.425644 3.6768 BFGS: 228 16:32:26 -42.480740 3.6252 BFGS: 229 16:32:26 -42.540784 3.5954 BFGS: 230 16:32:26 -42.607062 3.6754 BFGS: 231 16:32:26 -42.680976 3.7877 BFGS: 232 16:32:26 -42.764046 3.8969 BFGS: 233 16:32:26 -42.857652 3.9974 BFGS: 234 16:32:26 -42.962832 4.0859 BFGS: 235 16:32:26 -43.080206 4.1605 BFGS: 236 16:32:26 -43.210011 4.2205 BFGS: 237 16:32:26 -43.352166 4.2656 BFGS: 238 16:32:26 -43.506349 4.2959 BFGS: 239 16:32:26 -43.672061 4.3117 BFGS: 240 16:32:26 -43.848663 4.3135 BFGS: 241 16:32:26 -44.035411 4.3017 BFGS: 242 16:32:26 -44.231468 4.2770 BFGS: 243 16:32:26 -44.435920 4.2399 BFGS: 244 16:32:26 -44.647783 4.1911 BFGS: 245 16:32:26 -44.866011 4.1314 BFGS: 246 16:32:26 -45.089509 4.0615 BFGS: 247 16:32:26 -58.767786 3.8410 BFGS: 248 16:32:26 -58.920453 3.5409 BFGS: 249 16:32:26 -59.066569 3.2239 BFGS: 250 16:32:26 -59.203698 2.8943 BFGS: 251 16:32:26 -59.331004 2.5566 BFGS: 252 16:32:26 -59.448952 2.2158 BFGS: 253 16:32:26 -59.559017 1.9983 BFGS: 254 16:32:26 -59.663393 1.9588 BFGS: 255 16:32:26 -66.429459 3.0563 BFGS: 256 16:32:26 -66.527639 3.2359 BFGS: 257 16:32:26 -66.568140 3.2329 BFGS: 258 16:32:26 -66.608366 3.0528 BFGS: 259 16:32:26 -66.645881 2.7005 BFGS: 260 16:32:26 -66.669705 2.4333 BFGS: 261 16:32:26 -66.695590 2.2178 BFGS: 262 16:32:26 -73.525583 1.5839 BFGS: 263 16:32:26 -66.708205 2.2648 BFGS: 264 16:32:26 -66.718890 2.2898 BFGS: 265 16:32:26 -73.514866 1.7855 BFGS: 266 16:32:26 -73.550894 1.7685 BFGS: 267 16:32:26 -66.678049 2.3095 BFGS: 268 16:32:26 -66.707645 2.3360 BFGS: 269 16:32:26 -73.546400 1.8060 BFGS: 270 16:32:26 -66.727000 2.3300 BFGS: 271 16:32:26 -73.570994 1.7952 BFGS: 272 16:32:26 -66.735110 2.3241 BFGS: 273 16:32:26 -66.740784 2.3221 BFGS: 274 16:32:26 -73.578830 1.7719 BFGS: 275 16:32:26 -73.586041 1.7543 BFGS: 276 16:32:26 -66.763700 2.2475 BFGS: 277 16:32:26 -66.771547 2.2281 BFGS: 278 16:32:26 -66.779485 2.2056 BFGS: 279 16:32:26 -73.614654 1.6538 BFGS: 280 16:32:26 -73.621672 1.6214 BFGS: 281 16:32:26 -66.794201 2.0880 BFGS: 282 16:32:26 -66.802544 2.0592 BFGS: 283 16:32:26 -66.882360 1.7857 BFGS: 284 16:32:26 -60.026408 1.3814 BFGS: 285 16:32:26 -60.080948 1.3123 BFGS: 286 16:32:26 -66.928891 1.6467 BFGS: 287 16:32:26 -66.950439 1.5788 BFGS: 288 16:32:26 -60.088872 1.3394 BFGS: 289 16:32:26 -60.111325 1.2478 BFGS: 290 16:32:26 -73.695075 1.3095 BFGS: 291 16:32:26 -66.931471 1.6502 BFGS: 292 16:32:26 -60.052404 1.5290 BFGS: 293 16:32:26 -60.123509 1.2472 BFGS: 294 16:32:26 -73.659831 1.3811 BFGS: 295 16:32:26 -66.920587 1.6877 BFGS: 296 16:32:26 -60.059203 1.5221 BFGS: 297 16:32:26 -60.136032 1.2210 BFGS: 298 16:32:27 -73.648793 1.3938 BFGS: 299 16:32:27 -73.722929 1.3083 BFGS: 300 16:32:27 -60.071966 1.4546 BFGS: 301 16:32:27 -66.964395 1.5808 BFGS: 302 16:32:27 -60.116376 1.3008 BFGS: 303 16:32:27 -60.132295 1.2429 BFGS: 304 16:32:27 -73.675722 1.3391 BFGS: 305 16:32:27 -73.734258 1.3016 BFGS: 306 16:32:27 -60.075909 1.4275 BFGS: 307 16:32:27 -66.947492 1.7338 BFGS: 308 16:32:27 -73.645033 1.4046 BFGS: 309 16:32:27 -73.724639 1.3042 BFGS: 310 16:32:27 -60.069436 1.4485 BFGS: 311 16:32:27 -66.965458 1.5773 BFGS: 312 16:32:27 -60.115311 1.2967 BFGS: 313 16:32:27 -60.131337 1.2407 BFGS: 314 16:32:27 -73.682189 1.3355 BFGS: 315 16:32:27 -73.737845 1.2994 BFGS: 316 16:32:27 -60.074694 1.4251 BFGS: 317 16:32:27 -60.136929 1.2179 BFGS: 318 16:32:27 -73.677508 1.3382 BFGS: 319 16:32:27 -73.733835 1.3021 BFGS: 320 16:32:27 -60.078492 1.4109 BFGS: 321 16:32:27 -60.140451 1.2042 BFGS: 322 16:32:27 -73.674341 1.3398 BFGS: 323 16:32:27 -73.731259 1.3040 BFGS: 324 16:32:27 -60.081684 1.3998 BFGS: 325 16:32:27 -66.967752 1.5758 BFGS: 326 16:32:27 -60.121937 1.2787 BFGS: 327 16:32:27 -66.943823 1.7565 BFGS: 328 16:32:27 -73.712303 1.3084 BFGS: 329 16:32:27 -73.752074 1.2869 BFGS: 330 16:32:27 -60.021144 1.6315 BFGS: 331 16:32:27 -60.113031 1.3101 BFGS: 332 16:32:27 -73.683454 1.3293 BFGS: 333 16:32:27 -73.746850 1.2925 BFGS: 334 16:32:27 -60.045156 1.5429 BFGS: 335 16:32:27 -60.123528 1.2704 BFGS: 336 16:32:27 -73.682209 1.3329 BFGS: 337 16:32:27 -73.742492 1.2965 BFGS: 338 16:32:27 -60.058834 1.4934 BFGS: 339 16:32:27 -60.130507 1.2441 BFGS: 340 16:32:27 -73.679633 1.3357 BFGS: 341 16:32:27 -73.738818 1.2997 BFGS: 342 16:32:27 -60.067683 1.4619 BFGS: 343 16:32:27 -60.135581 1.2251 BFGS: 344 16:32:27 -73.676930 1.3380 BFGS: 345 16:32:27 -73.735790 1.3022 BFGS: 346 16:32:27 -60.073834 1.4403 BFGS: 347 16:32:27 -60.139418 1.2108 BFGS: 348 16:32:27 -73.674493 1.3399 BFGS: 349 16:32:27 -73.733344 1.3042 BFGS: 350 16:32:27 -60.078315 1.4247 BFGS: 351 16:32:27 -66.969133 1.5820 BFGS: 352 16:32:27 -60.118888 1.2899 BFGS: 353 16:32:27 -60.133204 1.2392 BFGS: 354 16:32:27 -73.684261 1.3349 BFGS: 355 16:32:27 -73.739737 1.3003 BFGS: 356 16:32:27 -60.075186 1.4339 BFGS: 357 16:32:27 -60.138471 1.2206 BFGS: 358 16:32:27 -73.679285 1.3388 BFGS: 359 16:32:27 -73.735715 1.3035 BFGS: 360 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9618 16:33:14 -73.749988 1.3439 BFGS: 9619 16:33:14 -73.794369 1.3064 BFGS: 9620 16:33:14 -60.141845 1.3782 BFGS: 9621 16:33:14 -60.205043 1.2621 BFGS: 9622 16:33:14 -73.740550 1.3506 BFGS: 9623 16:33:14 -73.786425 1.3130 BFGS: 9624 16:33:14 -60.151565 1.3538 BFGS: 9625 16:33:14 -60.213397 1.2519 BFGS: 9626 16:33:14 -73.732519 1.3561 BFGS: 9627 16:33:14 -73.779609 1.3184 BFGS: 9628 16:33:14 -60.159820 1.3328 BFGS: 9629 16:33:14 -67.019916 1.6845 BFGS: 9630 16:33:14 -60.203693 1.2653 BFGS: 9631 16:33:14 -60.215643 1.2514 BFGS: 9632 16:33:14 -73.731237 1.3509 BFGS: 9633 16:33:14 -73.777870 1.3160 BFGS: 9634 16:33:14 -60.162344 1.3267 BFGS: 9635 16:33:15 -73.818407 1.2826 BFGS: 9636 16:33:15 -60.197082 1.2721 BFGS: 9637 16:33:15 -60.211276 1.2557 BFGS: 9638 16:33:15 -73.735410 1.3487 BFGS: 9639 16:33:15 -73.781461 1.3138 BFGS: 9640 16:33:15 -60.158292 1.3374 BFGS: 9641 16:33:15 -67.017525 1.7044 BFGS: 9642 16:33:15 -73.755375 1.3380 BFGS: 9643 16:33:15 -73.795719 1.3050 BFGS: 9644 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-73.758867 1.3379 BFGS: 9671 16:33:15 -73.802678 1.2992 BFGS: 9672 16:33:15 -60.129065 1.4190 BFGS: 9673 16:33:15 -60.195611 1.2747 BFGS: 9674 16:33:15 -73.747644 1.3465 BFGS: 9675 16:33:15 -73.793345 1.3075 BFGS: 9676 16:33:15 -60.140905 1.3889 BFGS: 9677 16:33:15 -60.205647 1.2622 BFGS: 9678 16:33:15 -73.738166 1.3533 BFGS: 9679 16:33:15 -73.785385 1.3142 BFGS: 9680 16:33:15 -60.150834 1.3632 BFGS: 9681 16:33:15 -60.213996 1.2520 BFGS: 9682 16:33:15 -73.730181 1.3588 BFGS: 9683 16:33:15 -73.778629 1.3196 BFGS: 9684 16:33:15 -60.159147 1.3413 BFGS: 9685 16:33:15 -67.019839 1.6843 BFGS: 9686 16:33:15 -60.202598 1.2673 BFGS: 9687 16:33:15 -60.215205 1.2523 BFGS: 9688 16:33:15 -73.729803 1.3541 BFGS: 9689 16:33:15 -73.777720 1.3172 BFGS: 9690 16:33:15 -60.160615 1.3382 BFGS: 9691 16:33:15 -73.818906 1.2822 BFGS: 9692 16:33:15 -60.196324 1.2740 BFGS: 9693 16:33:15 -60.210775 1.2569 BFGS: 9694 16:33:15 -73.734035 1.3515 BFGS: 9695 16:33:15 -73.781334 1.3147 BFGS: 9696 16:33:15 -60.156436 1.3498 BFGS: 9697 16:33:15 -67.017511 1.7051 BFGS: 9698 16:33:15 -73.740148 1.3504 BFGS: 9699 16:33:15 -73.789282 1.3105 BFGS: 9700 16:33:15 -60.146470 1.3760 BFGS: 9701 16:33:15 -60.210093 1.2560 BFGS: 9702 16:33:15 -73.734357 1.3541 BFGS: 9703 16:33:15 -73.781951 1.3164 BFGS: 9704 16:33:15 -60.155697 1.3513 BFGS: 9705 16:33:15 -60.217784 1.2470 BFGS: 9706 16:33:15 -73.727175 1.3590 BFGS: 9707 16:33:15 -73.775755 1.3212 BFGS: 9708 16:33:15 -60.163381 1.3305 BFGS: 9709 16:33:15 -73.817241 1.2853 BFGS: 9710 16:33:15 -60.198584 1.2703 BFGS: 9711 16:33:15 -60.212873 1.2532 BFGS: 9712 16:33:15 -73.731681 1.3551 BFGS: 9713 16:33:15 -73.779679 1.3176 BFGS: 9714 16:33:15 -60.158283 1.3443 BFGS: 9715 16:33:15 -60.220064 1.2446 BFGS: 9716 16:33:15 -73.724934 1.3597 BFGS: 9717 16:33:15 -73.773849 1.3222 BFGS: 9718 16:33:15 -60.165584 1.3247 BFGS: 9719 16:33:15 -73.815656 1.2866 BFGS: 9720 16:33:15 -60.200520 1.2681 BFGS: 9721 16:33:15 -60.214756 1.2511 BFGS: 9722 16:33:15 -73.729934 1.3556 BFGS: 9723 16:33:15 -73.778164 1.3184 BFGS: 9724 16:33:15 -60.160182 1.3394 BFGS: 9725 16:33:15 -67.019648 1.6844 BFGS: 9726 16:33:15 -60.204007 1.2652 BFGS: 9727 16:33:15 -60.216343 1.2510 BFGS: 9728 16:33:15 -73.729552 1.3511 BFGS: 9729 16:33:15 -73.777121 1.3162 BFGS: 9730 16:33:15 -60.162218 1.3342 BFGS: 9731 16:33:15 -73.818201 1.2829 BFGS: 9732 16:33:15 -60.197461 1.2720 BFGS: 9733 16:33:15 -60.211804 1.2555 BFGS: 9734 16:33:15 -73.734103 1.3488 BFGS: 9735 16:33:15 -73.780936 1.3139 BFGS: 9736 16:33:15 -60.158075 1.3452 BFGS: 9737 16:33:15 -67.018042 1.7034 BFGS: 9738 16:33:15 -73.747890 1.3426 BFGS: 9739 16:33:15 -73.792372 1.3073 BFGS: 9740 16:33:15 -60.143848 1.3821 BFGS: 9741 16:33:15 -60.207281 1.2591 BFGS: 9742 16:33:15 -73.738184 1.3494 BFGS: 9743 16:33:15 -73.784702 1.3133 BFGS: 9744 16:33:15 -60.153596 1.3559 BFGS: 9745 16:33:15 -60.215448 1.2497 BFGS: 9746 16:33:15 -73.730661 1.3545 BFGS: 9747 16:33:15 -73.778176 1.3184 BFGS: 9748 16:33:15 -60.161744 1.3339 BFGS: 9749 16:33:15 -67.019398 1.6850 BFGS: 9750 16:33:15 -60.205403 1.2632 BFGS: 9751 16:33:15 -60.217374 1.2496 BFGS: 9752 16:33:15 -73.729869 1.3498 BFGS: 9753 16:33:15 -73.776807 1.3160 BFGS: 9754 16:33:15 -60.163990 1.3278 BFGS: 9755 16:33:15 -73.817544 1.2837 BFGS: 9756 16:33:15 -60.198606 1.2702 BFGS: 9757 16:33:15 -60.212770 1.2542 BFGS: 9758 16:33:15 -73.734420 1.3476 BFGS: 9759 16:33:15 -73.780660 1.3137 BFGS: 9760 16:33:15 -60.159754 1.3386 BFGS: 9761 16:33:15 -67.018501 1.7018 BFGS: 9762 16:33:15 -73.754129 1.3374 BFGS: 9763 16:33:15 -73.794822 1.3052 BFGS: 9764 16:33:15 -60.142063 1.3835 BFGS: 9765 16:33:15 -60.205099 1.2614 BFGS: 9766 16:33:15 -73.741321 1.3465 BFGS: 9767 16:33:15 -73.786909 1.3114 BFGS: 9768 16:33:15 -60.152092 1.3568 BFGS: 9769 16:33:15 -60.213585 1.2518 BFGS: 9770 16:33:15 -73.733524 1.3519 BFGS: 9771 16:33:15 -73.780137 1.3166 BFGS: 9772 16:33:15 -60.160522 1.3343 BFGS: 9773 16:33:15 -67.020138 1.6854 BFGS: 9774 16:33:15 -60.204693 1.2640 BFGS: 9775 16:33:15 -60.216329 1.2510 BFGS: 9776 16:33:15 -73.732032 1.3468 BFGS: 9777 16:33:15 -73.778128 1.3142 BFGS: 9778 16:33:15 -60.163610 1.3258 BFGS: 9779 16:33:15 -73.818356 1.2830 BFGS: 9780 16:33:15 -60.197907 1.2709 BFGS: 9781 16:33:15 -60.211975 1.2552 BFGS: 9782 16:33:15 -73.736340 1.3450 BFGS: 9783 16:33:15 -73.781780 1.3122 BFGS: 9784 16:33:15 -60.159664 1.3354 BFGS: 9785 16:33:15 -67.017965 1.7043 BFGS: 9786 16:33:15 -73.761756 1.3312 BFGS: 9787 16:33:15 -73.798542 1.3021 BFGS: 9788 16:33:15 -60.138621 1.3874 BFGS: 9789 16:33:15 -60.201472 1.2654 BFGS: 9790 16:33:15 -73.745766 1.3427 BFGS: 9791 16:33:15 -73.790254 1.3085 BFGS: 9792 16:33:15 -60.149183 1.3598 BFGS: 9793 16:33:15 -60.210478 1.2554 BFGS: 9794 16:33:15 -73.737576 1.3484 BFGS: 9795 16:33:15 -73.783115 1.3140 BFGS: 9796 16:33:15 -60.158104 1.3365 BFGS: 9797 16:33:15 -60.218063 1.2468 BFGS: 9798 16:33:15 -73.730494 1.3532 BFGS: 9799 16:33:15 -73.776950 1.3186 BFGS: 9800 16:33:15 -60.165680 1.3168 BFGS: 9801 16:33:15 -73.817262 1.2856 BFGS: 9802 16:33:15 -60.199526 1.2686 BFGS: 9803 16:33:15 -60.213434 1.2525 BFGS: 9804 16:33:15 -73.734649 1.3500 BFGS: 9805 16:33:15 -73.780641 1.3155 BFGS: 9806 16:33:15 -60.160887 1.3285 BFGS: 9807 16:33:15 -67.020245 1.6854 BFGS: 9808 16:33:15 -60.205670 1.2634 BFGS: 9809 16:33:15 -60.216860 1.2512 BFGS: 9810 16:33:15 -73.732774 1.3439 BFGS: 9811 16:33:15 -73.778182 1.3128 BFGS: 9812 16:33:15 -60.164835 1.3177 BFGS: 9813 16:33:15 -73.818078 1.2828 BFGS: 9814 16:33:15 -60.198579 1.2702 BFGS: 9815 16:33:15 -60.212502 1.2550 BFGS: 9816 16:33:15 -73.737215 1.3425 BFGS: 9817 16:33:15 -73.781911 1.3111 BFGS: 9818 16:33:15 -60.161024 1.3267 BFGS: 9819 16:33:15 -67.018013 1.7037 BFGS: 9820 16:33:15 -73.770354 1.3240 BFGS: 9821 16:33:15 -73.802280 1.2989 BFGS: 9822 16:33:15 -60.135501 1.3874 BFGS: 9823 16:33:15 -60.197875 1.2694 BFGS: 9824 16:33:15 -73.750433 1.3385 BFGS: 9825 16:33:15 -73.793699 1.3054 BFGS: 9826 16:33:15 -60.146519 1.3594 BFGS: 9827 16:33:15 -60.207343 1.2590 BFGS: 9828 16:33:15 -73.741952 1.3443 BFGS: 9829 16:33:15 -73.786253 1.3111 BFGS: 9830 16:33:16 -60.155880 1.3357 BFGS: 9831 16:33:16 -60.215368 1.2500 BFGS: 9832 16:33:16 -73.734555 1.3494 BFGS: 9833 16:33:16 -73.779771 1.3160 BFGS: 9834 16:33:16 -60.163881 1.3156 BFGS: 9835 16:33:16 -67.019580 1.6855 BFGS: 9836 16:33:16 -60.208860 1.2598 BFGS: 9837 16:33:16 -67.017389 1.7032 BFGS: 9838 16:33:16 -73.806196 1.2957 BFGS: 9839 16:33:16 -73.815077 1.2874 BFGS: 9840 16:33:16 -60.117264 1.4364 BFGS: 9841 16:33:16 -60.183341 1.2908 BFGS: 9842 16:33:16 -73.762334 1.3340 BFGS: 9843 16:33:16 -73.804540 1.2971 BFGS: 9844 16:33:16 -60.130568 1.4045 BFGS: 9845 16:33:16 -60.195046 1.2763 BFGS: 9846 16:33:16 -73.751270 1.3424 BFGS: 9847 16:33:16 -73.795306 1.3052 BFGS: 9848 16:33:16 -60.142046 1.3765 BFGS: 9849 16:33:16 -60.205026 1.2641 BFGS: 9850 16:33:16 -73.741805 1.3492 BFGS: 9851 16:33:16 -73.787312 1.3118 BFGS: 9852 16:33:16 -60.151854 1.3521 BFGS: 9853 16:33:16 -60.213472 1.2538 BFGS: 9854 16:33:16 -73.733727 1.3548 BFGS: 9855 16:33:16 -73.780432 1.3173 BFGS: 9856 16:33:16 -60.160204 1.3311 BFGS: 9857 16:33:16 -60.220606 1.2452 BFGS: 9858 16:33:16 -73.726839 1.3594 BFGS: 9859 16:33:16 -73.774529 1.3219 BFGS: 9860 16:33:16 -60.167307 1.3131 BFGS: 9861 16:33:16 -73.815643 1.2863 BFGS: 9862 16:33:16 -60.201455 1.2686 BFGS: 9863 16:33:16 -60.215462 1.2517 BFGS: 9864 16:33:16 -73.731406 1.3554 BFGS: 9865 16:33:16 -73.778602 1.3182 BFGS: 9866 16:33:16 -60.161933 1.3273 BFGS: 9867 16:33:16 -67.019943 1.6836 BFGS: 9868 16:33:16 -60.206172 1.2645 BFGS: 9869 16:33:16 -67.016602 1.7067 BFGS: 9870 16:33:16 -73.800304 1.3014 BFGS: 9871 16:33:16 -73.812847 1.2892 BFGS: 9872 16:33:16 -60.115920 1.4529 BFGS: 9873 16:33:16 -60.184957 1.2907 BFGS: 9874 16:33:16 -73.757757 1.3394 BFGS: 9875 16:33:16 -73.802011 1.2996 BFGS: 9876 16:33:16 -60.130006 1.4184 BFGS: 9877 16:33:16 -60.196941 1.2754 BFGS: 9878 16:33:16 -73.746552 1.3480 BFGS: 9879 16:33:16 -73.792710 1.3080 BFGS: 9880 16:33:16 -60.141833 1.3885 BFGS: 9881 16:33:16 -60.206912 1.2628 BFGS: 9882 16:33:16 -73.737126 1.3548 BFGS: 9883 16:33:16 -73.784804 1.3147 BFGS: 9884 16:33:16 -60.151712 1.3630 BFGS: 9885 16:33:16 -60.215175 1.2525 BFGS: 9886 16:33:16 -73.729215 1.3602 BFGS: 9887 16:33:16 -73.778119 1.3201 BFGS: 9888 16:33:16 -60.159956 1.3413 BFGS: 9889 16:33:16 -67.020160 1.6833 BFGS: 9890 16:33:16 -60.203320 1.2686 BFGS: 9891 16:33:16 -60.216083 1.2532 BFGS: 9892 16:33:16 -73.729203 1.3552 BFGS: 9893 16:33:16 -73.777471 1.3175 BFGS: 9894 16:33:16 -60.161176 1.3389 BFGS: 9895 16:33:16 -73.818860 1.2818 BFGS: 9896 16:33:16 -60.197079 1.2752 BFGS: 9897 16:33:16 -60.211585 1.2579 BFGS: 9898 16:33:16 -73.733509 1.3523 BFGS: 9899 16:33:16 -73.781140 1.3149 BFGS: 9900 16:33:16 -60.156925 1.3509 BFGS: 9901 16:33:16 -67.017770 1.7046 BFGS: 9902 16:33:16 -73.736148 1.3538 BFGS: 9903 16:33:16 -73.787559 1.3119 BFGS: 9904 16:33:16 -60.148852 1.3723 BFGS: 9905 16:33:16 -60.212506 1.2551 BFGS: 9906 16:33:16 -73.732282 1.3561 BFGS: 9907 16:33:16 -73.780460 1.3176 BFGS: 9908 16:33:16 -60.157767 1.3484 BFGS: 9909 16:33:16 -60.219905 1.2463 BFGS: 9910 16:33:16 -73.725348 1.3607 BFGS: 9911 16:33:16 -73.774482 1.3222 BFGS: 9912 16:33:16 -60.165174 1.3283 BFGS: 9913 16:33:16 -73.816334 1.2858 BFGS: 9914 16:33:16 -60.200392 1.2702 BFGS: 9915 16:33:16 -60.214692 1.2529 BFGS: 9916 16:33:16 -73.730184 1.3565 BFGS: 9917 16:33:16 -73.778670 1.3184 BFGS: 9918 16:33:16 -60.159780 1.3431 BFGS: 9919 16:33:16 -67.020432 1.6835 BFGS: 9920 16:33:16 -60.203600 1.2676 BFGS: 9921 16:33:16 -60.216139 1.2530 BFGS: 9922 16:33:16 -73.729946 1.3517 BFGS: 9923 16:33:16 -73.777731 1.3160 BFGS: 9924 16:33:16 -60.161694 1.3383 BFGS: 9925 16:33:16 -73.818889 1.2820 BFGS: 9926 16:33:16 -60.197273 1.2742 BFGS: 9927 16:33:16 -60.211703 1.2575 BFGS: 9928 16:33:16 -73.734355 1.3493 BFGS: 9929 16:33:16 -73.781433 1.3136 BFGS: 9930 16:33:16 -60.157619 1.3493 BFGS: 9931 16:33:16 -67.017820 1.7051 BFGS: 9932 16:33:16 -73.743800 1.3461 BFGS: 9933 16:33:16 -73.790888 1.3085 BFGS: 9934 16:33:16 -60.145799 1.3801 BFGS: 9935 16:33:16 -60.209400 1.2585 BFGS: 9936 16:33:16 -73.736283 1.3512 BFGS: 9937 16:33:16 -73.783392 1.3144 BFGS: 9938 16:33:16 -60.155305 1.3545 BFGS: 9939 16:33:16 -60.217330 1.2493 BFGS: 9940 16:33:16 -73.728943 1.3562 BFGS: 9941 16:33:16 -73.777036 1.3193 BFGS: 9942 16:33:16 -60.163230 1.3330 BFGS: 9943 16:33:16 -73.818210 1.2843 BFGS: 9944 16:33:16 -60.198394 1.2720 BFGS: 9945 16:33:16 -60.212666 1.2552 BFGS: 9946 16:33:16 -73.733220 1.3527 BFGS: 9947 16:33:16 -73.780762 1.3160 BFGS: 9948 16:33:16 -60.158401 1.3457 BFGS: 9949 16:33:16 -60.220013 1.2465 BFGS: 9950 16:33:16 -73.726356 1.3574 BFGS: 9951 16:33:16 -73.774818 1.3207 BFGS: 9952 16:33:16 -60.165850 1.3256 BFGS: 9953 16:33:16 -73.816345 1.2857 BFGS: 9954 16:33:16 -60.200684 1.2695 BFGS: 9955 16:33:16 -60.214887 1.2527 BFGS: 9956 16:33:16 -73.731168 1.3537 BFGS: 9957 16:33:16 -73.778979 1.3172 BFGS: 9958 16:33:16 -60.160641 1.3396 BFGS: 9959 16:33:16 -67.020462 1.6837 BFGS: 9960 16:33:16 -60.204672 1.2661 BFGS: 9961 16:33:16 -60.216843 1.2523 BFGS: 9962 16:33:16 -73.730528 1.3491 BFGS: 9963 16:33:16 -73.777667 1.3150 BFGS: 9964 16:33:16 -60.163095 1.3329 BFGS: 9965 16:33:16 -73.818503 1.2824 BFGS: 9966 16:33:16 -60.198109 1.2728 BFGS: 9967 16:33:16 -60.212388 1.2567 BFGS: 9968 16:33:16 -73.735002 1.3469 BFGS: 9969 16:33:16 -73.781420 1.3128 BFGS: 9970 16:33:16 -60.159055 1.3434 BFGS: 9971 16:33:16 -67.018143 1.7041 BFGS: 9972 16:33:16 -73.752164 1.3386 BFGS: 9973 16:33:16 -73.794389 1.3052 BFGS: 9974 16:33:16 -60.142838 1.3849 BFGS: 9975 16:33:16 -60.206179 1.2621 BFGS: 9976 16:33:16 -73.740593 1.3468 BFGS: 9977 16:33:16 -73.786516 1.3114 BFGS: 9978 16:33:16 -60.152872 1.3581 BFGS: 9979 16:33:16 -60.214620 1.2525 BFGS: 9980 16:33:16 -73.732858 1.3521 BFGS: 9981 16:33:16 -73.779793 1.3166 BFGS: 9982 16:33:16 -60.161283 1.3355 BFGS: 9983 16:33:16 -67.020568 1.6843 BFGS: 9984 16:33:16 -60.205359 1.2651 BFGS: 9985 16:33:16 -60.217137 1.2519 BFGS: 9986 16:33:16 -73.731636 1.3471 BFGS: 9987 16:33:16 -73.777988 1.3142 BFGS: 9988 16:33:16 -60.164191 1.3274 BFGS: 9989 16:33:16 -73.818367 1.2827 BFGS: 9990 16:33:16 -60.198630 1.2719 BFGS: 9991 16:33:16 -60.212740 1.2561 BFGS: 9992 16:33:16 -73.735993 1.3452 BFGS: 9993 16:33:16 -73.781677 1.3122 BFGS: 9994 16:33:16 -60.160190 1.3373 BFGS: 9995 16:33:16 -67.018236 1.7040 BFGS: 9996 16:33:16 -73.759336 1.3328 BFGS: 9997 16:33:16 -73.797489 1.3027 BFGS: 9998 16:33:16 -60.140324 1.3868 BFGS: 9999 16:33:16 -60.203289 1.2652 BFGS: 10000 16:33:16 -73.744454 1.3435 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.