element(s): ['C'] AFLOW prototype label: A_hR60_166_2h4i Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2078749', '2.8560549', '0.75219325', '0.42948739', '0.74201569', '0.31003192', '0.08367029', '0.52879813', '0.35559978', '0.058799983', '0.54887103', '0.21275644', '0.63749731', '0.89485464', '0.20182745', '0.88256648', '0.72459266', '0.035124446'] model name: MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0.10756862 0.89243138 0.14462463] [0.14399459 0.85600541 0.0980211 ] [0.69957705 0.1272246 0.15602273] [0.60594729 0.05793812 0.10680915] [0.62376765 0.68320516 0.0780598 ] [0.48769658 0.8228352 0.04742786]] spacegroup = 166 cell = [[9.2079, 0, 0], [-4.60395, 7.9742753155067, 0], [0, 0, 26.2982]] ========================================= Step Time Energy fmax BFGS: 0 16:03:35 -1213.344565 2.6045 BFGS: 1 16:03:36 -1217.061310 0.9872 BFGS: 2 16:03:36 -1218.769223 0.7965 BFGS: 3 16:03:36 -1220.349721 0.7268 BFGS: 4 16:03:36 -1221.140135 0.6093 BFGS: 5 16:03:36 -1221.769720 0.4983 BFGS: 6 16:03:36 -1222.032277 0.3204 BFGS: 7 16:03:37 -1222.196014 0.3244 BFGS: 8 16:03:37 -1222.282522 0.3517 BFGS: 9 16:03:37 -1222.333500 0.3614 BFGS: 10 16:03:37 -1222.383838 0.3702 BFGS: 11 16:03:37 -1222.437906 0.3862 BFGS: 12 16:03:38 -1222.483200 0.4097 BFGS: 13 16:03:39 -1222.514498 0.4347 BFGS: 14 16:03:39 -1222.537194 0.4579 BFGS: 15 16:03:40 -1222.558256 0.4813 BFGS: 16 16:03:40 -1222.577625 0.5020 BFGS: 17 16:03:40 -1222.594535 0.5159 BFGS: 18 16:03:41 -1222.610278 0.5231 BFGS: 19 16:03:41 -1222.626336 0.5272 BFGS: 20 16:03:41 -1222.643016 0.5300 BFGS: 21 16:03:42 -1222.660307 0.5320 BFGS: 22 16:03:42 -1222.678135 0.5337 BFGS: 23 16:03:42 -1222.696422 0.5350 BFGS: 24 16:03:42 -1222.715099 0.5361 BFGS: 25 16:03:43 -1222.734108 0.5370 BFGS: 26 16:03:43 -1222.753403 0.5377 BFGS: 27 16:03:43 -1222.772946 0.5384 BFGS: 28 16:03:43 -1222.792706 0.5389 BFGS: 29 16:03:44 -1222.812656 0.5394 BFGS: 30 16:03:44 -1222.832774 0.5397 BFGS: 31 16:03:45 -1222.853043 0.5401 BFGS: 32 16:03:45 -1222.873446 0.5403 BFGS: 33 16:03:45 -1222.893971 0.5405 BFGS: 34 16:03:46 -1222.914605 0.5407 BFGS: 35 16:03:46 -1222.935339 0.5408 BFGS: 36 16:03:46 -1222.956164 0.5409 BFGS: 37 16:03:47 -1222.977072 0.5410 BFGS: 38 16:03:47 -1222.998056 0.5410 BFGS: 39 16:03:47 -1223.019111 0.5410 BFGS: 40 16:03:47 -1223.040231 0.5410 BFGS: 41 16:03:48 -1223.061411 0.5410 BFGS: 42 16:03:49 -1223.082647 0.5409 BFGS: 43 16:03:49 -1223.103935 0.5408 BFGS: 44 16:03:50 -1223.125272 0.5407 BFGS: 45 16:03:50 -1223.146653 0.5406 BFGS: 46 16:03:51 -1223.168076 0.5404 BFGS: 47 16:03:51 -1223.189539 0.5402 BFGS: 48 16:03:51 -1223.211038 0.5400 BFGS: 49 16:03:52 -1223.232572 0.5398 BFGS: 50 16:03:52 -1223.254137 0.5396 BFGS: 51 16:03:52 -1223.275733 0.5393 BFGS: 52 16:03:53 -1223.297357 0.5391 BFGS: 53 16:03:53 -1223.319007 0.5388 BFGS: 54 16:03:54 -1223.340681 0.5385 BFGS: 55 16:03:54 -1223.362379 0.5382 BFGS: 56 16:03:55 -1223.384097 0.5379 BFGS: 57 16:03:55 -1223.405836 0.5375 BFGS: 58 16:03:56 -1223.427593 0.5372 BFGS: 59 16:03:56 -1223.449367 0.5368 BFGS: 60 16:03:57 -1223.471156 0.5364 BFGS: 61 16:03:57 -1223.492961 0.5360 BFGS: 62 16:03:58 -1223.514778 0.5356 BFGS: 63 16:03:58 -1223.536608 0.5351 BFGS: 64 16:03:59 -1223.558448 0.5347 BFGS: 65 16:03:59 -1223.580298 0.5342 BFGS: 66 16:04:00 -1223.602158 0.5338 BFGS: 67 16:04:00 -1223.624024 0.5333 BFGS: 68 16:04:01 -1223.645898 0.5328 BFGS: 69 16:04:02 -1223.667777 0.5323 BFGS: 70 16:04:02 -1223.689661 0.5318 BFGS: 71 16:04:03 -1223.711549 0.5312 BFGS: 72 16:04:03 -1223.733440 0.5307 BFGS: 73 16:04:04 -1223.755333 0.5301 BFGS: 74 16:04:04 -1223.777226 0.5295 BFGS: 75 16:04:05 -1223.799120 0.5289 BFGS: 76 16:04:05 -1223.821013 0.5283 BFGS: 77 16:04:05 -1223.842905 0.5277 BFGS: 78 16:04:06 -1223.864794 0.5271 BFGS: 79 16:04:06 -1223.886680 0.5264 BFGS: 80 16:04:07 -1223.908562 0.5258 BFGS: 81 16:04:07 -1223.930439 0.5251 BFGS: 82 16:04:07 -1223.952310 0.5244 BFGS: 83 16:04:08 -1223.974175 0.5237 BFGS: 84 16:04:08 -1223.996033 0.5230 BFGS: 85 16:04:08 -1224.017883 0.5223 BFGS: 86 16:04:09 -1224.039723 0.5216 BFGS: 87 16:04:09 -1224.061555 0.5209 BFGS: 88 16:04:10 -1224.083376 0.5201 BFGS: 89 16:04:10 -1224.105186 0.5193 BFGS: 90 16:04:10 -1224.126984 0.5186 BFGS: 91 16:04:11 -1224.148770 0.5178 BFGS: 92 16:04:11 -1224.170542 0.5170 BFGS: 93 16:04:12 -1224.192301 0.5162 BFGS: 94 16:04:12 -1224.214045 0.5153 BFGS: 95 16:04:13 -1224.235773 0.5145 BFGS: 96 16:04:13 -1224.257486 0.5136 BFGS: 97 16:04:14 -1224.279182 0.5128 BFGS: 98 16:04:14 -1224.300861 0.5119 BFGS: 99 16:04:14 -1224.322521 0.5110 BFGS: 100 16:04:15 -1224.344163 0.5101 BFGS: 101 16:04:15 -1224.365786 0.5092 BFGS: 102 16:04:16 -1224.387388 0.5083 BFGS: 103 16:04:16 -1224.408969 0.5074 BFGS: 104 16:04:17 -1224.430530 0.5064 BFGS: 105 16:04:17 -1224.452068 0.5055 BFGS: 106 16:04:18 -1224.473584 0.5045 BFGS: 107 16:04:18 -1224.495076 0.5035 BFGS: 108 16:04:19 -1224.516544 0.5025 BFGS: 109 16:04:19 -1224.537988 0.5015 BFGS: 110 16:04:20 -1224.559406 0.5005 BFGS: 111 16:04:20 -1224.580799 0.4995 BFGS: 112 16:04:21 -1224.602166 0.4985 BFGS: 113 16:04:21 -1224.623505 0.4974 BFGS: 114 16:04:22 -1224.644816 0.4963 BFGS: 115 16:04:22 -1224.666100 0.4953 BFGS: 116 16:04:23 -1224.687354 0.4942 BFGS: 117 16:04:23 -1224.708579 0.4931 BFGS: 118 16:04:24 -1224.729774 0.4920 BFGS: 119 16:04:24 -1224.750938 0.4909 BFGS: 120 16:04:25 -1224.772071 0.4898 BFGS: 121 16:04:25 -1224.793173 0.4886 BFGS: 122 16:04:26 -1224.814241 0.4875 BFGS: 123 16:04:27 -1224.835277 0.4863 BFGS: 124 16:04:27 -1224.856279 0.4851 BFGS: 125 16:04:28 -1224.877247 0.4840 BFGS: 126 16:04:28 -1224.898181 0.4828 BFGS: 127 16:04:29 -1224.919079 0.4816 BFGS: 128 16:04:29 -1224.939941 0.4804 BFGS: 129 16:04:29 -1224.960767 0.4791 BFGS: 130 16:04:30 -1224.981555 0.4779 BFGS: 131 16:04:30 -1225.002307 0.4766 BFGS: 132 16:04:30 -1225.023020 0.4754 BFGS: 133 16:04:31 -1225.043694 0.4741 BFGS: 134 16:04:31 -1225.064329 0.4728 BFGS: 135 16:04:31 -1225.084925 0.4716 BFGS: 136 16:04:32 -1225.105480 0.4703 BFGS: 137 16:04:32 -1225.125995 0.4689 BFGS: 138 16:04:32 -1225.146468 0.4676 BFGS: 139 16:04:33 -1225.166899 0.4663 BFGS: 140 16:04:33 -1225.187288 0.4649 BFGS: 141 16:04:33 -1225.207633 0.4636 BFGS: 142 16:04:34 -1225.227936 0.4622 BFGS: 143 16:04:34 -1225.248194 0.4609 BFGS: 144 16:04:34 -1225.268407 0.4595 BFGS: 145 16:04:35 -1225.288576 0.4581 BFGS: 146 16:04:35 -1225.308699 0.4567 BFGS: 147 16:04:35 -1225.328776 0.4553 BFGS: 148 16:04:36 -1225.348806 0.4538 BFGS: 149 16:04:36 -1225.368789 0.4524 BFGS: 150 16:04:36 -1225.388724 0.4510 BFGS: 151 16:04:37 -1225.408612 0.4495 BFGS: 152 16:04:37 -1225.428450 0.4480 BFGS: 153 16:04:37 -1225.448240 0.4466 BFGS: 154 16:04:38 -1225.467979 0.4451 BFGS: 155 16:04:38 -1225.487669 0.4436 BFGS: 156 16:04:39 -1225.507307 0.4421 BFGS: 157 16:04:39 -1225.526895 0.4406 BFGS: 158 16:04:39 -1225.546431 0.4390 BFGS: 159 16:04:40 -1225.565914 0.4375 BFGS: 160 16:04:40 -1225.585345 0.4360 BFGS: 161 16:04:40 -1225.604723 0.4344 BFGS: 162 16:04:41 -1225.624047 0.4328 BFGS: 163 16:04:41 -1225.643318 0.4313 BFGS: 164 16:04:41 -1225.662533 0.4297 BFGS: 165 16:04:42 -1225.681693 0.4281 BFGS: 166 16:04:42 -1225.700798 0.4265 BFGS: 167 16:04:42 -1225.719847 0.4249 BFGS: 168 16:04:43 -1225.738839 0.4233 BFGS: 169 16:04:43 -1225.757774 0.4216 BFGS: 170 16:04:44 -1225.776651 0.4200 BFGS: 171 16:04:44 -1225.795471 0.4184 BFGS: 172 16:04:45 -1225.814232 0.4167 BFGS: 173 16:04:45 -1225.832935 0.4150 BFGS: 174 16:04:46 -1225.851578 0.4134 BFGS: 175 16:04:46 -1225.870161 0.4117 BFGS: 176 16:04:46 -1225.888684 0.4100 BFGS: 177 16:04:47 -1225.907146 0.4083 BFGS: 178 16:04:47 -1225.925547 0.4066 BFGS: 179 16:04:48 -1225.943887 0.4049 BFGS: 180 16:04:48 -1225.962164 0.4031 BFGS: 181 16:04:48 -1225.980379 0.4014 BFGS: 182 16:04:49 -1225.998531 0.3997 BFGS: 183 16:04:49 -1226.016619 0.3979 BFGS: 184 16:04:50 -1226.034644 0.3962 BFGS: 185 16:04:50 -1226.052604 0.3944 BFGS: 186 16:04:50 -1226.070500 0.3926 BFGS: 187 16:04:51 -1226.088330 0.3908 BFGS: 188 16:04:51 -1226.106095 0.3890 BFGS: 189 16:04:52 -1226.123793 0.3872 BFGS: 190 16:04:52 -1226.141426 0.3854 BFGS: 191 16:04:52 -1226.158991 0.3836 BFGS: 192 16:04:53 -1226.176489 0.3818 BFGS: 193 16:04:53 -1226.193920 0.3800 BFGS: 194 16:04:54 -1226.211282 0.3781 BFGS: 195 16:04:54 -1226.228576 0.3763 BFGS: 196 16:04:55 -1226.245801 0.3744 BFGS: 197 16:04:55 -1226.262956 0.3726 BFGS: 198 16:04:56 -1226.280042 0.3707 BFGS: 199 16:04:56 -1226.297058 0.3688 BFGS: 200 16:04:56 -1226.314003 0.3669 BFGS: 201 16:04:57 -1226.330877 0.3651 BFGS: 202 16:04:57 -1226.347680 0.3632 BFGS: 203 16:04:58 -1226.364411 0.3613 BFGS: 204 16:04:58 -1226.381069 0.3593 BFGS: 205 16:04:59 -1226.397656 0.3574 BFGS: 206 16:04:59 -1226.414169 0.3555 BFGS: 207 16:04:59 -1226.430609 0.3536 BFGS: 208 16:05:00 -1226.446976 0.3516 BFGS: 209 16:05:00 -1226.463269 0.3497 BFGS: 210 16:05:01 -1226.479487 0.3478 BFGS: 211 16:05:01 -1226.495630 0.3458 BFGS: 212 16:05:01 -1226.511699 0.3438 BFGS: 213 16:05:02 -1226.527691 0.3419 BFGS: 214 16:05:02 -1226.543609 0.3399 BFGS: 215 16:05:03 -1226.559450 0.3379 BFGS: 216 16:05:03 -1226.575214 0.3359 BFGS: 217 16:05:04 -1226.590902 0.3339 BFGS: 218 16:05:04 -1226.606512 0.3319 BFGS: 219 16:05:05 -1226.622045 0.3299 BFGS: 220 16:05:06 -1226.637500 0.3279 BFGS: 221 16:05:06 -1226.652877 0.3259 BFGS: 222 16:05:07 -1226.668175 0.3239 BFGS: 223 16:05:07 -1226.683395 0.3219 BFGS: 224 16:05:08 -1226.698536 0.3199 BFGS: 225 16:05:08 -1226.713597 0.3178 BFGS: 226 16:05:09 -1226.728578 0.3158 BFGS: 227 16:05:10 -1226.743480 0.3138 BFGS: 228 16:05:10 -1226.758301 0.3117 BFGS: 229 16:05:10 -1226.773041 0.3097 BFGS: 230 16:05:11 -1226.787701 0.3076 BFGS: 231 16:05:11 -1226.802279 0.3056 BFGS: 232 16:05:11 -1226.816777 0.3035 BFGS: 233 16:05:12 -1226.831192 0.3014 BFGS: 234 16:05:12 -1226.845525 0.2994 BFGS: 235 16:05:12 -1226.859776 0.2973 BFGS: 236 16:05:13 -1226.873945 0.2952 BFGS: 237 16:05:13 -1226.888031 0.2931 BFGS: 238 16:05:13 -1226.902034 0.2911 BFGS: 239 16:05:14 -1226.915954 0.2890 BFGS: 240 16:05:14 -1226.929791 0.2869 BFGS: 241 16:05:14 -1226.943543 0.2848 BFGS: 242 16:05:14 -1226.957212 0.2827 BFGS: 243 16:05:15 -1226.970797 0.2806 BFGS: 244 16:05:15 -1226.984298 0.2785 BFGS: 245 16:05:15 -1226.997714 0.2764 BFGS: 246 16:05:15 -1227.011046 0.2743 BFGS: 247 16:05:16 -1227.024293 0.2722 BFGS: 248 16:05:16 -1227.037455 0.2701 BFGS: 249 16:05:16 -1227.050531 0.2680 BFGS: 250 16:05:16 -1227.063523 0.2659 BFGS: 251 16:05:17 -1227.076429 0.2638 BFGS: 252 16:05:17 -1227.089249 0.2617 BFGS: 253 16:05:17 -1227.101983 0.2596 BFGS: 254 16:05:17 -1227.114632 0.2575 BFGS: 255 16:05:17 -1227.127195 0.2553 BFGS: 256 16:05:18 -1227.139671 0.2532 BFGS: 257 16:05:18 -1227.152062 0.2511 BFGS: 258 16:05:18 -1227.164366 0.2490 BFGS: 259 16:05:18 -1227.176583 0.2469 BFGS: 260 16:05:18 -1227.188715 0.2448 BFGS: 261 16:05:18 -1227.200759 0.2427 BFGS: 262 16:05:19 -1227.212717 0.2406 BFGS: 263 16:05:19 -1227.224589 0.2385 BFGS: 264 16:05:19 -1227.236374 0.2364 BFGS: 265 16:05:19 -1227.248072 0.2343 BFGS: 266 16:05:20 -1227.259684 0.2322 BFGS: 267 16:05:20 -1227.271209 0.2301 BFGS: 268 16:05:21 -1227.282647 0.2280 BFGS: 269 16:05:21 -1227.293999 0.2259 BFGS: 270 16:05:22 -1227.305264 0.2238 BFGS: 271 16:05:22 -1227.316442 0.2218 BFGS: 272 16:05:23 -1227.327534 0.2197 BFGS: 273 16:05:23 -1227.338539 0.2176 BFGS: 274 16:05:24 -1227.349459 0.2155 BFGS: 275 16:05:24 -1227.360292 0.2135 BFGS: 276 16:05:24 -1227.371038 0.2114 BFGS: 277 16:05:24 -1227.381699 0.2094 BFGS: 278 16:05:24 -1227.392274 0.2073 BFGS: 279 16:05:25 -1227.402763 0.2053 BFGS: 280 16:05:25 -1227.413167 0.2032 BFGS: 281 16:05:25 -1227.423486 0.2012 BFGS: 282 16:05:25 -1227.433719 0.1992 BFGS: 283 16:05:25 -1227.443867 0.1972 BFGS: 284 16:05:25 -1227.453931 0.1952 BFGS: 285 16:05:26 -1227.463911 0.1932 BFGS: 286 16:05:26 -1227.473806 0.1912 BFGS: 287 16:05:26 -1227.483618 0.1892 BFGS: 288 16:05:26 -1227.493346 0.1873 BFGS: 289 16:05:27 -1227.502991 0.1853 BFGS: 290 16:05:27 -1227.512553 0.1834 BFGS: 291 16:05:27 -1227.522033 0.1814 BFGS: 292 16:05:28 -1227.531430 0.1795 BFGS: 293 16:05:28 -1227.540747 0.1776 BFGS: 294 16:05:29 -1227.549982 0.1757 BFGS: 295 16:05:29 -1227.559137 0.1738 BFGS: 296 16:05:30 -1227.568211 0.1720 BFGS: 297 16:05:30 -1227.577206 0.1701 BFGS: 298 16:05:31 -1227.586122 0.1683 BFGS: 299 16:05:31 -1227.594960 0.1665 BFGS: 300 16:05:32 -1227.603720 0.1647 BFGS: 301 16:05:32 -1227.612402 0.1629 BFGS: 302 16:05:33 -1227.621009 0.1611 BFGS: 303 16:05:33 -1227.629540 0.1594 BFGS: 304 16:05:34 -1227.637995 0.1576 BFGS: 305 16:05:34 -1227.646377 0.1559 BFGS: 306 16:05:35 -1227.654686 0.1543 BFGS: 307 16:05:35 -1227.662922 0.1526 BFGS: 308 16:05:35 -1227.671086 0.1510 BFGS: 309 16:05:36 -1227.679181 0.1494 BFGS: 310 16:05:36 -1227.687205 0.1478 BFGS: 311 16:05:37 -1227.695162 0.1462 BFGS: 312 16:05:37 -1227.703051 0.1447 BFGS: 313 16:05:38 -1227.710874 0.1432 BFGS: 314 16:05:38 -1227.718632 0.1426 BFGS: 315 16:05:39 -1227.726327 0.1427 BFGS: 316 16:05:39 -1227.733959 0.1429 BFGS: 317 16:05:40 -1227.741531 0.1431 BFGS: 318 16:05:40 -1227.749043 0.1433 BFGS: 319 16:05:41 -1227.756498 0.1435 BFGS: 320 16:05:41 -1227.763897 0.1437 BFGS: 321 16:05:42 -1227.771242 0.1439 BFGS: 322 16:05:42 -1227.778534 0.1440 BFGS: 323 16:05:43 -1227.785776 0.1442 BFGS: 324 16:05:43 -1227.792970 0.1444 BFGS: 325 16:05:44 -1227.800118 0.1446 BFGS: 326 16:05:44 -1227.807221 0.1447 BFGS: 327 16:05:45 -1227.814283 0.1449 BFGS: 328 16:05:45 -1227.821307 0.1451 BFGS: 329 16:05:46 -1227.828294 0.1452 BFGS: 330 16:05:46 -1227.835248 0.1454 BFGS: 331 16:05:47 -1227.842172 0.1456 BFGS: 332 16:05:47 -1227.849069 0.1457 BFGS: 333 16:05:48 -1227.855942 0.1459 BFGS: 334 16:05:48 -1227.862797 0.1460 BFGS: 335 16:05:48 -1227.869635 0.1462 BFGS: 336 16:05:49 -1227.876462 0.1463 BFGS: 337 16:05:49 -1227.883283 0.1465 BFGS: 338 16:05:49 -1227.890105 0.1466 BFGS: 339 16:05:50 -1227.896942 0.1468 BFGS: 340 16:05:50 -1227.903802 0.1470 BFGS: 341 16:05:50 -1227.910697 0.1471 BFGS: 342 16:05:51 -1227.917635 0.1473 BFGS: 343 16:05:51 -1227.924628 0.1474 BFGS: 344 16:05:51 -1227.931686 0.1476 BFGS: 345 16:05:52 -1227.938823 0.1477 BFGS: 346 16:05:52 -1227.946050 0.1479 BFGS: 347 16:05:52 -1227.953381 0.1481 BFGS: 348 16:05:53 -1227.960832 0.1482 BFGS: 349 16:05:53 -1227.968417 0.1484 BFGS: 350 16:05:53 -1227.976153 0.1485 BFGS: 351 16:05:54 -1227.984057 0.1487 BFGS: 352 16:05:54 -1227.992146 0.1488 BFGS: 353 16:05:54 -1228.000438 0.1490 BFGS: 354 16:05:55 -1228.008951 0.1492 BFGS: 355 16:05:55 -1228.017700 0.1493 BFGS: 356 16:05:56 -1228.026700 0.1494 BFGS: 357 16:05:56 -1228.035959 0.1496 BFGS: 358 16:05:56 -1228.045480 0.1519 BFGS: 359 16:05:56 -1228.055262 0.1553 BFGS: 360 16:05:57 -1228.065301 0.1588 BFGS: 361 16:05:57 -1228.075594 0.1624 BFGS: 362 16:05:57 -1228.086137 0.1661 BFGS: 363 16:05:58 -1228.096923 0.1698 BFGS: 364 16:05:58 -1228.107948 0.1736 BFGS: 365 16:05:59 -1228.119204 0.1773 BFGS: 366 16:05:59 -1228.130682 0.1811 BFGS: 367 16:05:59 -1228.142374 0.1848 BFGS: 368 16:05:59 -1228.154270 0.1885 BFGS: 369 16:06:00 -1228.166359 0.1922 BFGS: 370 16:06:00 -1228.178630 0.1958 BFGS: 371 16:06:01 -1228.191073 0.1993 BFGS: 372 16:06:01 -1228.203675 0.2027 BFGS: 373 16:06:01 -1228.216425 0.2060 BFGS: 374 16:06:02 -1228.229312 0.2091 BFGS: 375 16:06:02 -1228.242326 0.2122 BFGS: 376 16:06:03 -1228.255456 0.2151 BFGS: 377 16:06:03 -1228.268693 0.2178 BFGS: 378 16:06:03 -1228.282027 0.2204 BFGS: 379 16:06:04 -1228.295451 0.2229 BFGS: 380 16:06:04 -1228.308957 0.2252 BFGS: 381 16:06:04 -1228.322538 0.2274 BFGS: 382 16:06:04 -1228.336187 0.2295 BFGS: 383 16:06:05 -1228.349899 0.2314 BFGS: 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1000 16:07:51 -1254.274395 0.2887 BFGS: 1001 16:07:51 -1254.292300 0.2825 BFGS: 1002 16:07:51 -1254.310010 0.2760 BFGS: 1003 16:07:51 -1254.327529 0.2691 BFGS: 1004 16:07:51 -1254.344864 0.2619 BFGS: 1005 16:07:51 -1254.362017 0.2543 BFGS: 1006 16:07:52 -1254.378995 0.2464 BFGS: 1007 16:07:52 -1254.395801 0.2381 BFGS: 1008 16:07:52 -1254.412441 0.2295 BFGS: 1009 16:07:52 -1254.428920 0.2205 BFGS: 1010 16:07:52 -1254.445245 0.2111 BFGS: 1011 16:07:52 -1254.461422 0.2012 BFGS: 1012 16:07:52 -1254.477459 0.1910 BFGS: 1013 16:07:53 -1254.493365 0.1803 BFGS: 1014 16:07:53 -1254.509148 0.1692 BFGS: 1015 16:07:53 -1254.524822 0.1576 BFGS: 1016 16:07:53 -1254.540399 0.1455 BFGS: 1017 16:07:53 -1254.555897 0.1329 BFGS: 1018 16:07:53 -1254.571335 0.1328 BFGS: 1019 16:07:53 -1254.586738 0.1360 BFGS: 1020 16:07:54 -1254.602136 0.1390 BFGS: 1021 16:07:54 -1254.617568 0.1419 BFGS: 1022 16:07:54 -1254.633080 0.1447 BFGS: 1023 16:07:54 -1254.648199 0.1473 BFGS: 1024 16:07:54 -1254.661977 0.1495 BFGS: 1025 16:07:54 -1254.674741 0.1513 BFGS: 1026 16:07:54 -1254.686753 0.1527 BFGS: 1027 16:07:55 -1254.698219 0.1538 BFGS: 1028 16:07:55 -1254.709304 0.1547 BFGS: 1029 16:07:55 -1254.720141 0.1552 BFGS: 1030 16:07:55 -1254.730834 0.1555 BFGS: 1031 16:07:55 -1254.741468 0.1556 BFGS: 1032 16:07:55 -1254.752111 0.1555 BFGS: 1033 16:07:55 -1254.762821 0.1552 BFGS: 1034 16:07:56 -1254.773644 0.1546 BFGS: 1035 16:07:56 -1254.784621 0.1539 BFGS: 1036 16:07:56 -1254.795787 0.1530 BFGS: 1037 16:07:56 -1254.807174 0.1519 BFGS: 1038 16:07:56 -1254.818811 0.1507 BFGS: 1039 16:07:57 -1254.830726 0.1492 BFGS: 1040 16:07:57 -1254.842947 0.1476 BFGS: 1041 16:07:57 -1254.855500 0.1459 BFGS: 1042 16:07:57 -1254.868417 0.1463 BFGS: 1043 16:07:57 -1254.881726 0.1528 BFGS: 1044 16:07:57 -1254.895462 0.1592 BFGS: 1045 16:07:58 -1254.909663 0.1653 BFGS: 1046 16:07:58 -1254.924371 0.1713 BFGS: 1047 16:07:58 -1254.939634 0.1770 BFGS: 1048 16:07:58 -1254.955510 0.1826 BFGS: 1049 16:07:58 -1254.972067 0.1879 BFGS: 1050 16:07:58 -1254.989386 0.1931 BFGS: 1051 16:07:59 -1255.007569 0.1982 BFGS: 1052 16:07:59 -1255.026740 0.2030 BFGS: 1053 16:07:59 -1255.047063 0.2077 BFGS: 1054 16:07:59 -1255.068749 0.2122 BFGS: 1055 16:07:59 -1255.092092 0.2166 BFGS: 1056 16:07:59 -1255.117507 0.2209 BFGS: 1057 16:07:59 -1255.145628 0.2250 BFGS: 1058 16:08:00 -1255.177503 0.2291 BFGS: 1059 16:08:00 -1255.214610 0.2331 BFGS: 1060 16:08:00 -1255.244471 0.2356 BFGS: 1061 16:08:00 -1255.269734 0.2368 BFGS: 1062 16:08:00 -1255.292099 0.2369 BFGS: 1063 16:08:00 -1255.312620 0.2362 BFGS: 1064 16:08:00 -1255.331940 0.2348 BFGS: 1065 16:08:01 -1255.350449 0.2329 BFGS: 1066 16:08:01 -1255.368381 0.2305 BFGS: 1067 16:08:01 -1255.385882 0.2278 BFGS: 1068 16:08:01 -1255.403039 0.2248 BFGS: 1069 16:08:01 -1255.419902 0.2216 BFGS: 1070 16:08:01 -1255.436501 0.2181 BFGS: 1071 16:08:01 -1255.452853 0.2145 BFGS: 1072 16:08:02 -1255.468964 0.2108 BFGS: 1073 16:08:02 -1255.484834 0.2069 BFGS: 1074 16:08:02 -1255.500461 0.2029 BFGS: 1075 16:08:02 -1255.515840 0.1989 BFGS: 1076 16:08:02 -1255.530963 0.1947 BFGS: 1077 16:08:03 -1255.545825 0.1905 BFGS: 1078 16:08:03 -1255.560417 0.1863 BFGS: 1079 16:08:03 -1255.574732 0.1820 BFGS: 1080 16:08:03 -1255.588765 0.1776 BFGS: 1081 16:08:03 -1255.602452 0.1733 BFGS: 1082 16:08:04 -1255.615780 0.1690 BFGS: 1083 16:08:04 -1255.628761 0.1646 BFGS: 1084 16:08:04 -1255.641406 0.1603 BFGS: 1085 16:08:04 -1255.653723 0.1559 BFGS: 1086 16:08:05 -1255.665718 0.1516 BFGS: 1087 16:08:05 -1255.677395 0.1472 BFGS: 1088 16:08:05 -1255.688760 0.1429 BFGS: 1089 16:08:05 -1255.699814 0.1386 BFGS: 1090 16:08:06 -1255.710561 0.1342 BFGS: 1091 16:08:06 -1255.721001 0.1299 BFGS: 1092 16:08:06 -1255.731137 0.1255 BFGS: 1093 16:08:06 -1255.740968 0.1212 BFGS: 1094 16:08:06 -1255.750496 0.1169 BFGS: 1095 16:08:07 -1255.759720 0.1125 BFGS: 1096 16:08:07 -1255.768641 0.1082 BFGS: 1097 16:08:07 -1255.777258 0.1038 BFGS: 1098 16:08:07 -1255.785571 0.0995 BFGS: 1099 16:08:07 -1255.793580 0.0952 BFGS: 1100 16:08:08 -1255.801284 0.0908 BFGS: 1101 16:08:08 -1255.808682 0.0865 BFGS: 1102 16:08:08 -1255.815774 0.0821 BFGS: 1103 16:08:08 -1255.822558 0.0778 BFGS: 1104 16:08:08 -1255.829035 0.0734 BFGS: 1105 16:08:08 -1255.835203 0.0691 BFGS: 1106 16:08:08 -1255.841061 0.0647 BFGS: 1107 16:08:09 -1255.846608 0.0604 BFGS: 1108 16:08:09 -1255.851844 0.0560 BFGS: 1109 16:08:09 -1255.856768 0.0516 BFGS: 1110 16:08:09 -1255.861378 0.0473 BFGS: 1111 16:08:09 -1255.865672 0.0429 BFGS: 1112 16:08:09 -1255.869641 0.0386 BFGS: 1113 16:08:09 -1255.873287 0.0363 BFGS: 1114 16:08:09 -1255.876608 0.0355 BFGS: 1115 16:08:10 -1255.879608 0.0347 BFGS: 1116 16:08:10 -1255.882285 0.0337 BFGS: 1117 16:08:10 -1255.884643 0.0326 BFGS: 1118 16:08:10 -1255.886685 0.0314 BFGS: 1119 16:08:10 -1255.888413 0.0301 BFGS: 1120 16:08:10 -1255.889833 0.0287 BFGS: 1121 16:08:10 -1255.890955 0.0271 BFGS: 1122 16:08:10 -1255.891791 0.0252 BFGS: 1123 16:08:11 -1255.892371 0.0230 BFGS: 1124 16:08:11 -1255.892761 0.0200 BFGS: 1125 16:08:11 -1255.893048 0.0173 BFGS: 1126 16:08:11 -1255.893760 0.0115 BFGS: 1127 16:08:11 -1255.894485 0.0076 BFGS: 1128 16:08:11 -1255.894916 0.0075 BFGS: 1129 16:08:11 -1255.895038 0.0069 BFGS: 1130 16:08:12 -1255.895064 0.0054 BFGS: 1131 16:08:12 -1255.895084 0.0037 BFGS: 1132 16:08:12 -1255.895103 0.0023 BFGS: 1133 16:08:12 -1255.895115 0.0026 BFGS: 1134 16:08:12 -1255.895122 0.0022 BFGS: 1135 16:08:12 -1255.895127 0.0017 BFGS: 1136 16:08:12 -1255.895130 0.0011 BFGS: 1137 16:08:13 -1255.895131 0.0006 BFGS: 1138 16:08:13 -1255.895132 0.0003 BFGS: 1139 16:08:13 -1255.895132 0.0002 BFGS: 1140 16:08:13 -1255.895132 0.0002 BFGS: 1141 16:08:13 -1255.895132 0.0002 BFGS: 1142 16:08:13 -1255.895132 0.0001 BFGS: 1143 16:08:13 -1255.895132 0.0001 BFGS: 1144 16:08:13 -1255.895132 0.0000 BFGS: 1145 16:08:14 -1255.895132 0.0000 BFGS: 1146 16:08:14 -1255.895132 0.0000 BFGS: 1147 16:08:14 -1255.895132 0.0000 BFGS: 1148 16:08:14 -1255.895132 0.0000 BFGS: 1149 16:08:14 -1255.895132 0.0000 BFGS: 1150 16:08:14 -1255.895132 0.0000 BFGS: 1151 16:08:15 -1255.895132 0.0000 BFGS: 1152 16:08:15 -1255.895132 0.0000 BFGS: 1153 16:08:15 -1255.895132 0.0000 BFGS: 1154 16:08:15 -1255.895132 0.0000 BFGS: 1155 16:08:15 -1255.895132 0.0000 BFGS: 1156 16:08:16 -1255.895132 0.0000 BFGS: 1157 16:08:16 -1255.895132 0.0000 BFGS: 1158 16:08:16 -1255.895132 0.0000 BFGS: 1159 16:08:16 -1255.895132 0.0000 BFGS: 1160 16:08:16 -1255.895132 0.0000 BFGS: 1161 16:08:17 -1255.895132 0.0000 BFGS: 1162 16:08:17 -1255.895132 0.0000 BFGS: 1163 16:08:17 -1255.895132 0.0000 Minimization converged after 1163 steps. Maximum force component: 8.827294536802736e-09 eV/Angstrom Maximum stress component: 1.009785001982779e-10 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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.1073393 0.8926607 0.1428601 ] [0.1073393 0.21467859 0.1428601 ] [0.78532141 0.8926607 0.1428601 ] [0.8926607 0.1073393 0.8571399 ] [0.21467859 0.1073393 0.8571399 ] [0.8926607 0.78532141 0.8571399 ] [0.77400596 0.22599404 0.47619343] [0.77400596 0.54801193 0.47619343] [0.45198807 0.22599404 0.47619343] [0.55932737 0.44067263 0.19047324] [0.88134526 0.44067263 0.19047324] [0.55932737 0.11865474 0.19047324] [0.44067263 0.55932737 0.80952676] [0.44067263 0.88134526 0.80952676] [0.11865474 0.55932737 0.80952676] [0.22599404 0.77400596 0.52380657] [0.54801193 0.77400596 0.52380657] [0.22599404 0.45198807 0.52380657] [0.15547799 0.84452201 0.08151011] [0.15547799 0.31095598 0.08151011] [0.68904402 0.84452201 0.08151011] [0.84452201 0.15547799 0.91848989] [0.31095598 0.15547799 0.91848989] [0.84452201 0.68904402 0.91848989] [0.82214466 0.17785534 0.41484345] [0.82214466 0.64428931 0.41484345] [0.35571069 0.17785534 0.41484345] [0.51118868 0.48881132 0.25182322] [0.97762265 0.48881132 0.25182322] [0.51118868 0.02237735 0.25182322] [0.48881132 0.51118868 0.74817678] [0.48881132 0.97762265 0.74817678] [0.02237735 0.51118868 0.74817678] [0.17785534 0.82214466 0.58515655] [0.64428931 0.82214466 0.58515655] [0.17785534 0.35571069 0.58515655] [0.70254636 0.13803826 0.14822263] [0.86196174 0.5645081 0.14822263] [0.4354919 0.29745364 0.14822263] [0.13803826 0.70254636 0.85177737] [0.5645081 0.86196174 0.85177737] [0.29745364 0.4354919 0.85177737] [0.36921303 0.4713716 0.48155597] [0.5286284 0.89784143 0.48155597] [0.10215857 0.63078697 0.48155597] [0.80470493 0.03587969 0.1851107 ] [0.23117476 0.19529507 0.1851107 ] [0.96412031 0.76882524 0.1851107 ] [0.03587969 0.80470493 0.8148893 ] [0.19529507 0.23117476 0.8148893 ] [0.76882524 0.96412031 0.8148893 ] [0.4713716 0.36921303 0.51844403] [0.89784143 0.5286284 0.51844403] [0.63078697 0.10215857 0.51844403] [0.29745364 0.86196174 0.85177737] [0.13803826 0.4354919 0.85177737] [0.5645081 0.70254636 0.85177737] [0.86196174 0.29745364 0.14822263] [0.4354919 0.13803826 0.14822263] [0.70254636 0.5645081 0.14822263] [0.96412031 0.19529507 0.1851107 ] [0.80470493 0.76882524 0.1851107 ] [0.23117476 0.03587969 0.1851107 ] [0.5286284 0.63078697 0.48155597] [0.10215857 0.4713716 0.48155597] [0.36921303 0.89784143 0.48155597] [0.63078697 0.5286284 0.51844403] [0.4713716 0.10215857 0.51844403] [0.89784143 0.36921303 0.51844403] [0.19529507 0.96412031 0.8148893 ] [0.76882524 0.80470493 0.8148893 ] [0.03587969 0.23117476 0.8148893 ] [0.62352086 0.07179135 0.07933456] [0.92820865 0.55172951 0.07933456] [0.44827049 0.37647914 0.07933456] [0.07179135 0.62352086 0.92066544] [0.55172951 0.92820865 0.92066544] [0.37647914 0.44827049 0.92066544] [0.29018752 0.40512468 0.41266789] [0.59487532 0.88506284 0.41266789] [0.11493716 0.70981248 0.41266789] [0.73845802 0.95685419 0.25399878] [0.21839617 0.26154198 0.25399878] [0.04314581 0.78160383 0.25399878] [0.95685419 0.73845802 0.74600122] [0.26154198 0.21839617 0.74600122] [0.78160383 0.04314581 0.74600122] [0.40512468 0.29018752 0.58733211] [0.88506284 0.59487532 0.58733211] [0.70981248 0.11493716 0.58733211] [0.37647914 0.92820865 0.92066544] [0.07179135 0.44827049 0.92066544] [0.55172951 0.62352086 0.92066544] [0.92820865 0.37647914 0.07933456] [0.44827049 0.07179135 0.07933456] [0.62352086 0.55172951 0.07933456] [0.04314581 0.26154198 0.25399878] [0.73845802 0.78160383 0.25399878] [0.21839617 0.95685419 0.25399878] [0.59487532 0.70981248 0.41266789] [0.11493716 0.40512468 0.41266789] [0.29018752 0.88506284 0.41266789] [0.70981248 0.59487532 0.58733211] [0.40512468 0.11493716 0.58733211] [0.88506284 0.29018752 0.58733211] [0.26154198 0.04314581 0.74600122] [0.78160383 0.73845802 0.74600122] [0.95685419 0.21839617 0.74600122] [0.61379149 0.68600746 0.05139856] [0.31399254 0.92778403 0.05139856] [0.07221597 0.38620851 0.05139856] [0.68600746 0.61379149 0.94860144] [0.92778403 0.31399254 0.94860144] [0.38620851 0.07221597 0.94860144] [0.28045816 0.01934079 0.38473189] [0.98065921 0.26111736 0.38473189] [0.73888264 0.71954184 0.38473189] [0.35267413 0.94712482 0.28193478] [0.5944507 0.64732587 0.28193478] [0.05287518 0.4055493 0.28193478] [0.94712482 0.35267413 0.71806522] [0.64732587 0.5944507 0.71806522] [0.4055493 0.05287518 0.71806522] [0.01934079 0.28045816 0.61526811] [0.26111736 0.98065921 0.61526811] [0.71954184 0.73888264 0.61526811] [0.38620851 0.31399254 0.94860144] [0.68600746 0.07221597 0.94860144] [0.92778403 0.61379149 0.94860144] [0.31399254 0.38620851 0.05139856] [0.07221597 0.68600746 0.05139856] [0.61379149 0.92778403 0.05139856] [0.05287518 0.64732587 0.28193478] [0.35267413 0.4055493 0.28193478] [0.5944507 0.94712482 0.28193478] [0.98065921 0.71954184 0.38473189] [0.73888264 0.01934079 0.38473189] [0.28045816 0.26111736 0.38473189] [0.71954184 0.98065921 0.61526811] [0.01934079 0.73888264 0.61526811] [0.26111736 0.28045816 0.61526811] [0.64732587 0.05287518 0.71806522] [0.4055493 0.35267413 0.71806522] [0.94712482 0.5944507 0.71806522] [0.48870168 0.82008876 0.99561215] [0.17991124 0.66861292 0.99561215] [0.33138708 0.51129832 0.99561215] [0.82008876 0.48870168 0.00438785] [0.66861292 0.17991124 0.00438785] [0.51129832 0.33138708 0.00438785] [0.15536835 0.1534221 0.32894548] [0.8465779 0.00194625 0.32894548] [0.99805375 0.84463165 0.32894548] [0.48675543 0.82203501 0.33772119] [0.33527958 0.51324457 0.33772119] [0.17796499 0.66472042 0.33772119] [0.82203501 0.48675543 0.66227881] [0.51324457 0.33527958 0.66227881] [0.66472042 0.17796499 0.66227881] [0.1534221 0.15536835 0.67105452] [0.00194625 0.8465779 0.67105452] [0.84463165 0.99805375 0.67105452] [0.51129832 0.17991124 0.00438785] [0.82008876 0.33138708 0.00438785] [0.66861292 0.48870168 0.00438785] [0.17991124 0.51129832 0.99561215] [0.33138708 0.82008876 0.99561215] [0.48870168 0.66861292 0.99561215] [0.17796499 0.51324457 0.33772119] [0.48675543 0.66472042 0.33772119] [0.33527958 0.82203501 0.33772119] [0.8465779 0.84463165 0.32894548] [0.99805375 0.1534221 0.32894548] [0.15536835 0.00194625 0.32894548] [0.84463165 0.8465779 0.67105452] [0.1534221 0.99805375 0.67105452] [0.00194625 0.15536835 0.67105452] [0.51324457 0.17796499 0.66227881] [0.66472042 0.48675543 0.66227881] [0.82203501 0.33527958 0.66227881]] cellpar = Cell([[9.617887699675405, -8.247678718357924e-18, -4.035337455031086e-32], [-4.808943849837703, 8.32933507866478, -8.070686902274534e-32], [-9.764301685481247e-32, -2.8187378938073313e-31, 19.064746396976492]]) forces = [[-2.93986403e-09 1.69733129e-09 -6.07833719e-10] [ 4.16496529e-25 -3.39466258e-09 -6.07833719e-10] [ 2.93986403e-09 1.69733129e-09 -6.07833719e-10] [ 2.93986403e-09 -1.69733129e-09 6.07833719e-10] [-2.93986403e-09 -1.69733129e-09 6.07833719e-10] [-1.67879959e-25 3.39466258e-09 6.07833719e-10] [-2.93986403e-09 1.69733129e-09 -6.07833719e-10] [ 1.67879959e-25 -3.39466258e-09 -6.07833719e-10] [ 2.93986403e-09 1.69733129e-09 -6.07833719e-10] [ 2.93986403e-09 -1.69733129e-09 6.07833719e-10] [-2.93986403e-09 -1.69733129e-09 6.07833719e-10] [-6.65113099e-25 3.39466258e-09 6.07833719e-10] [-2.93986403e-09 1.69733129e-09 -6.07833719e-10] [ 2.90622315e-27 -3.39466258e-09 -6.07833719e-10] [ 2.93986403e-09 1.69733129e-09 -6.07833719e-10] [ 2.93986403e-09 -1.69733129e-09 6.07833719e-10] [-2.93986403e-09 -1.69733129e-09 6.07833719e-10] [-2.90622315e-27 3.39466258e-09 6.07833719e-10] [ 1.28899875e-09 -7.44203778e-10 8.59333258e-09] [-1.56619774e-26 1.48840756e-09 8.59333258e-09] [-1.28899875e-09 -7.44203778e-10 8.59333258e-09] [-1.28899875e-09 7.44203778e-10 -8.59333258e-09] [ 1.28899875e-09 7.44203778e-10 -8.59333258e-09] [-1.08646308e-25 -1.48840756e-09 -8.59333258e-09] [ 1.28899875e-09 -7.44203778e-10 8.59333258e-09] [-1.39970262e-25 1.48840756e-09 8.59333258e-09] [-1.28899875e-09 -7.44203778e-10 8.59333258e-09] [-1.28899875e-09 7.44203778e-10 -8.59333258e-09] [ 1.28899875e-09 7.44203778e-10 -8.59333258e-09] [-2.94530752e-25 -1.48840756e-09 -8.59333258e-09] [ 1.28899875e-09 -7.44203778e-10 8.59333258e-09] [ 2.94530752e-25 1.48840756e-09 8.59333258e-09] [-1.28899875e-09 -7.44203778e-10 8.59333258e-09] [-1.28899875e-09 7.44203778e-10 -8.59333258e-09] [ 1.28899875e-09 7.44203778e-10 -8.59333258e-09] [-8.77355992e-26 -1.48840756e-09 -8.59333258e-09] [-2.71617295e-09 1.64659868e-09 4.04503677e-09] [-6.79098073e-11 -3.17557412e-09 4.04503677e-09] [ 2.78408276e-09 1.52897544e-09 4.04503677e-09] [ 2.78408276e-09 -1.52897544e-09 -4.04503677e-09] [-2.71617295e-09 -1.64659868e-09 -4.04503677e-09] [-6.79098073e-11 3.17557412e-09 -4.04503677e-09] [-2.71617295e-09 1.64659868e-09 4.04503677e-09] [-6.79098073e-11 -3.17557412e-09 4.04503677e-09] [ 2.78408276e-09 1.52897544e-09 4.04503677e-09] [ 2.78408276e-09 -1.52897544e-09 -4.04503677e-09] [-2.71617295e-09 -1.64659868e-09 -4.04503677e-09] [-6.79098073e-11 3.17557412e-09 -4.04503677e-09] [-2.71617295e-09 1.64659868e-09 4.04503677e-09] [-6.79098073e-11 -3.17557412e-09 4.04503677e-09] [ 2.78408276e-09 1.52897544e-09 4.04503677e-09] [ 2.78408276e-09 -1.52897544e-09 -4.04503677e-09] [-2.71617295e-09 -1.64659868e-09 -4.04503677e-09] [-6.79098073e-11 3.17557412e-09 -4.04503677e-09] [ 2.71617295e-09 -1.64659868e-09 -4.04503677e-09] [ 6.79098073e-11 3.17557412e-09 -4.04503677e-09] [-2.78408276e-09 -1.52897544e-09 -4.04503677e-09] [-2.78408276e-09 1.52897544e-09 4.04503677e-09] [ 2.71617295e-09 1.64659868e-09 4.04503677e-09] [ 6.79098073e-11 -3.17557412e-09 4.04503677e-09] [ 2.71617295e-09 -1.64659868e-09 -4.04503677e-09] [ 6.79098073e-11 3.17557412e-09 -4.04503677e-09] [-2.78408276e-09 -1.52897544e-09 -4.04503677e-09] [-2.78408276e-09 1.52897544e-09 4.04503677e-09] [ 2.71617295e-09 1.64659868e-09 4.04503677e-09] [ 6.79098073e-11 -3.17557412e-09 4.04503677e-09] [ 2.71617295e-09 -1.64659868e-09 -4.04503677e-09] [ 6.79098073e-11 3.17557412e-09 -4.04503677e-09] [-2.78408276e-09 -1.52897544e-09 -4.04503677e-09] [-2.78408276e-09 1.52897544e-09 4.04503677e-09] [ 2.71617295e-09 1.64659868e-09 4.04503677e-09] [ 6.79098073e-11 -3.17557412e-09 4.04503677e-09] [ 3.51210329e-09 -2.67449949e-09 -2.82633065e-09] [ 5.60132859e-10 4.37882042e-09 -2.82633065e-09] [-4.07223615e-09 -1.70432092e-09 -2.82633065e-09] [-4.07223615e-09 1.70432092e-09 2.82633065e-09] [ 3.51210329e-09 2.67449949e-09 2.82633065e-09] [ 5.60132859e-10 -4.37882042e-09 2.82633065e-09] [ 3.51210329e-09 -2.67449949e-09 -2.82633065e-09] [ 5.60132859e-10 4.37882042e-09 -2.82633065e-09] [-4.07223615e-09 -1.70432092e-09 -2.82633065e-09] [-4.07223615e-09 1.70432092e-09 2.82633065e-09] [ 3.51210329e-09 2.67449949e-09 2.82633065e-09] [ 5.60132859e-10 -4.37882042e-09 2.82633065e-09] [ 3.51210329e-09 -2.67449949e-09 -2.82633065e-09] [ 5.60132859e-10 4.37882042e-09 -2.82633065e-09] [-4.07223615e-09 -1.70432092e-09 -2.82633065e-09] [-4.07223615e-09 1.70432092e-09 2.82633065e-09] [ 3.51210329e-09 2.67449949e-09 2.82633065e-09] [ 5.60132859e-10 -4.37882042e-09 2.82633065e-09] [-3.51210329e-09 2.67449949e-09 2.82633065e-09] [-5.60132859e-10 -4.37882042e-09 2.82633065e-09] [ 4.07223615e-09 1.70432092e-09 2.82633065e-09] [ 4.07223615e-09 -1.70432092e-09 -2.82633065e-09] [-3.51210329e-09 -2.67449949e-09 -2.82633065e-09] [-5.60132859e-10 4.37882042e-09 -2.82633065e-09] [-3.51210329e-09 2.67449949e-09 2.82633065e-09] [-5.60132859e-10 -4.37882042e-09 2.82633065e-09] [ 4.07223615e-09 1.70432092e-09 2.82633065e-09] [ 4.07223615e-09 -1.70432092e-09 -2.82633065e-09] [-3.51210329e-09 -2.67449949e-09 -2.82633065e-09] [-5.60132859e-10 4.37882042e-09 -2.82633065e-09] [-3.51210329e-09 2.67449949e-09 2.82633065e-09] [-5.60132859e-10 -4.37882042e-09 2.82633065e-09] [ 4.07223615e-09 1.70432092e-09 2.82633065e-09] [ 4.07223615e-09 -1.70432092e-09 -2.82633065e-09] [-3.51210329e-09 -2.67449949e-09 -2.82633065e-09] [-5.60132859e-10 4.37882042e-09 -2.82633065e-09] [-2.72683483e-09 6.39631029e-09 -8.82729454e-09] [-4.17594979e-09 -5.55966338e-09 -8.82729454e-09] [ 6.90278462e-09 -8.36646915e-10 -8.82729454e-09] [ 6.90278462e-09 8.36646915e-10 8.82729454e-09] [-2.72683483e-09 -6.39631029e-09 8.82729454e-09] [-4.17594979e-09 5.55966338e-09 8.82729454e-09] [-2.72683483e-09 6.39631029e-09 -8.82729454e-09] [-4.17594979e-09 -5.55966338e-09 -8.82729454e-09] [ 6.90278462e-09 -8.36646915e-10 -8.82729454e-09] [ 6.90278462e-09 8.36646915e-10 8.82729454e-09] [-2.72683483e-09 -6.39631029e-09 8.82729454e-09] [-4.17594979e-09 5.55966338e-09 8.82729454e-09] [-2.72683483e-09 6.39631029e-09 -8.82729454e-09] [-4.17594979e-09 -5.55966338e-09 -8.82729454e-09] [ 6.90278462e-09 -8.36646915e-10 -8.82729454e-09] [ 6.90278462e-09 8.36646915e-10 8.82729454e-09] [-2.72683483e-09 -6.39631029e-09 8.82729454e-09] [-4.17594979e-09 5.55966338e-09 8.82729454e-09] [ 2.72683483e-09 -6.39631029e-09 8.82729454e-09] [ 4.17594979e-09 5.55966338e-09 8.82729454e-09] [-6.90278462e-09 8.36646915e-10 8.82729454e-09] [-6.90278462e-09 -8.36646915e-10 -8.82729454e-09] [ 2.72683483e-09 6.39631029e-09 -8.82729454e-09] [ 4.17594979e-09 -5.55966338e-09 -8.82729454e-09] [ 2.72683483e-09 -6.39631029e-09 8.82729454e-09] [ 4.17594979e-09 5.55966338e-09 8.82729454e-09] [-6.90278462e-09 8.36646915e-10 8.82729454e-09] [-6.90278462e-09 -8.36646915e-10 -8.82729454e-09] [ 2.72683483e-09 6.39631029e-09 -8.82729454e-09] [ 4.17594979e-09 -5.55966338e-09 -8.82729454e-09] [ 2.72683483e-09 -6.39631029e-09 8.82729454e-09] [ 4.17594979e-09 5.55966338e-09 8.82729454e-09] [-6.90278462e-09 8.36646915e-10 8.82729454e-09] [-6.90278462e-09 -8.36646915e-10 -8.82729454e-09] [ 2.72683483e-09 6.39631029e-09 -8.82729454e-09] [ 4.17594979e-09 -5.55966338e-09 -8.82729454e-09] [-2.54403922e-09 -4.19719013e-09 -2.27196269e-09] [ 4.90689289e-09 -1.04607526e-10 -2.27196269e-09] [-2.36285367e-09 4.30179766e-09 -2.27196269e-09] [-2.36285367e-09 -4.30179766e-09 2.27196269e-09] [-2.54403922e-09 4.19719013e-09 2.27196269e-09] [ 4.90689289e-09 1.04607526e-10 2.27196269e-09] [-2.54403922e-09 -4.19719013e-09 -2.27196269e-09] [ 4.90689289e-09 -1.04607526e-10 -2.27196269e-09] [-2.36285367e-09 4.30179766e-09 -2.27196269e-09] [-2.36285367e-09 -4.30179766e-09 2.27196269e-09] [-2.54403922e-09 4.19719013e-09 2.27196269e-09] [ 4.90689289e-09 1.04607526e-10 2.27196269e-09] [-2.54403922e-09 -4.19719013e-09 -2.27196269e-09] [ 4.90689289e-09 -1.04607526e-10 -2.27196269e-09] [-2.36285367e-09 4.30179766e-09 -2.27196269e-09] [-2.36285367e-09 -4.30179766e-09 2.27196269e-09] [-2.54403922e-09 4.19719013e-09 2.27196269e-09] [ 4.90689289e-09 1.04607526e-10 2.27196269e-09] [ 2.54403922e-09 4.19719013e-09 2.27196269e-09] [-4.90689289e-09 1.04607526e-10 2.27196269e-09] [ 2.36285367e-09 -4.30179766e-09 2.27196269e-09] [ 2.36285367e-09 4.30179766e-09 -2.27196269e-09] [ 2.54403922e-09 -4.19719013e-09 -2.27196269e-09] [-4.90689289e-09 -1.04607526e-10 -2.27196269e-09] [ 2.54403922e-09 4.19719013e-09 2.27196269e-09] [-4.90689289e-09 1.04607526e-10 2.27196269e-09] [ 2.36285367e-09 -4.30179766e-09 2.27196269e-09] [ 2.36285367e-09 4.30179766e-09 -2.27196269e-09] [ 2.54403922e-09 -4.19719013e-09 -2.27196269e-09] [-4.90689289e-09 -1.04607526e-10 -2.27196269e-09] [ 2.54403922e-09 4.19719013e-09 2.27196269e-09] [-4.90689289e-09 1.04607526e-10 2.27196269e-09] [ 2.36285367e-09 -4.30179766e-09 2.27196269e-09] [ 2.36285367e-09 4.30179766e-09 -2.27196269e-09] [ 2.54403922e-09 -4.19719013e-09 -2.27196269e-09] [-4.90689289e-09 -1.04607526e-10 -2.27196269e-09]] stress = [ 1.00978500e-10 1.00978500e-10 4.73955081e-12 -2.20788551e-33 7.62511891e-43 5.51776110e-26] energy per atom = -6.977195180133722 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0