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: Sim_LAMMPS_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 ==== 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 16:11:04 -1231.023471 1.662875 BFGS: 1 16:11:05 -1232.408626 0.901797 BFGS: 2 16:11:07 -1232.830643 0.371442 BFGS: 3 16:11:10 -1233.021213 0.311425 BFGS: 4 16:11:11 -1233.211741 0.318809 BFGS: 5 16:11:13 -1233.400494 0.220855 BFGS: 6 16:11:14 -1233.492666 0.210262 BFGS: 7 16:11:15 -1233.569318 0.200303 BFGS: 8 16:11:16 -1233.604051 0.108798 BFGS: 9 16:11:19 -1233.616922 0.084338 BFGS: 10 16:11:22 -1233.622252 0.059740 BFGS: 11 16:11:25 -1233.627042 0.056701 BFGS: 12 16:11:28 -1233.633291 0.035475 BFGS: 13 16:11:29 -1233.635464 0.044028 BFGS: 14 16:11:32 -1233.637057 0.051496 BFGS: 15 16:11:34 -1233.638535 0.058642 BFGS: 16 16:11:37 -1233.639777 0.064923 BFGS: 17 16:11:39 -1233.640267 0.066706 BFGS: 18 16:11:42 -1233.640423 0.066261 BFGS: 19 16:11:45 -1233.640580 0.065479 BFGS: 20 16:11:46 -1233.640995 0.063887 BFGS: 21 16:11:48 -1233.641984 0.061144 BFGS: 22 16:11:50 -1233.643928 0.057457 BFGS: 23 16:11:52 -1233.646032 0.054777 BFGS: 24 16:11:54 -1233.648323 0.054739 BFGS: 25 16:11:56 -1233.650753 0.057589 BFGS: 26 16:11:58 -1233.653281 0.059313 BFGS: 27 16:12:00 -1233.655881 0.060326 BFGS: 28 16:12:01 -1233.658532 0.060878 BFGS: 29 16:12:03 -1233.661220 0.061125 BFGS: 30 16:12:04 -1233.663937 0.061529 BFGS: 31 16:12:06 -1233.666676 0.063409 BFGS: 32 16:12:08 -1233.669432 0.065091 BFGS: 33 16:12:09 -1233.672202 0.066610 BFGS: 34 16:12:11 -1233.674983 0.067996 BFGS: 35 16:12:13 -1233.677773 0.069268 BFGS: 36 16:12:15 -1233.680571 0.070444 BFGS: 37 16:12:17 -1233.683376 0.071536 BFGS: 38 16:12:19 -1233.686186 0.072555 BFGS: 39 16:12:21 -1233.689002 0.073509 BFGS: 40 16:12:23 -1233.691822 0.074405 BFGS: 41 16:12:25 -1233.694646 0.075249 BFGS: 42 16:12:27 -1233.697474 0.076046 BFGS: 43 16:12:29 -1233.700301 0.076781 BFGS: 44 16:12:31 -1233.703131 0.077414 BFGS: 45 16:12:33 -1233.705959 0.077993 BFGS: 46 16:12:35 -1233.708786 0.078525 BFGS: 47 16:12:37 -1233.711611 0.079015 BFGS: 48 16:12:39 -1233.714433 0.079468 BFGS: 49 16:12:41 -1233.717253 0.079886 BFGS: 50 16:12:43 -1233.720070 0.080272 BFGS: 51 16:12:46 -1233.722883 0.080629 BFGS: 52 16:12:48 -1233.725693 0.080958 BFGS: 53 16:12:50 -1233.728499 0.081261 BFGS: 54 16:12:52 -1233.731302 0.081540 BFGS: 55 16:12:54 -1233.734101 0.081796 BFGS: 56 16:12:57 -1233.736896 0.082030 BFGS: 57 16:12:59 -1233.739686 0.082244 BFGS: 58 16:13:01 -1233.742473 0.082437 BFGS: 59 16:13:03 -1233.745255 0.082612 BFGS: 60 16:13:05 -1233.748033 0.082769 BFGS: 61 16:13:07 -1233.750806 0.082909 BFGS: 62 16:13:10 -1233.753575 0.083033 BFGS: 63 16:13:12 -1233.756338 0.083141 BFGS: 64 16:13:15 -1233.759097 0.083234 BFGS: 65 16:13:16 -1233.761851 0.083313 BFGS: 66 16:13:18 -1233.764600 0.083378 BFGS: 67 16:13:20 -1233.767344 0.083430 BFGS: 68 16:13:23 -1233.770083 0.083470 BFGS: 69 16:13:25 -1233.772816 0.083497 BFGS: 70 16:13:27 -1233.775544 0.083513 BFGS: 71 16:13:30 -1233.778266 0.083518 BFGS: 72 16:13:32 -1233.780983 0.083512 BFGS: 73 16:13:35 -1233.783695 0.083496 BFGS: 74 16:13:37 -1233.786400 0.083470 BFGS: 75 16:13:39 -1233.789100 0.083435 BFGS: 76 16:13:40 -1233.791794 0.083391 BFGS: 77 16:13:42 -1233.794482 0.083338 BFGS: 78 16:13:43 -1233.797164 0.083277 BFGS: 79 16:13:45 -1233.799839 0.083209 BFGS: 80 16:13:47 -1233.802509 0.083132 BFGS: 81 16:13:49 -1233.805173 0.083048 BFGS: 82 16:13:50 -1233.807830 0.082958 BFGS: 83 16:13:52 -1233.810481 0.082860 BFGS: 84 16:13:53 -1233.813125 0.082757 BFGS: 85 16:13:55 -1233.815763 0.082647 BFGS: 86 16:13:57 -1233.818395 0.082531 BFGS: 87 16:13:59 -1233.821020 0.082410 BFGS: 88 16:14:01 -1233.823638 0.082283 BFGS: 89 16:14:02 -1233.826250 0.082151 BFGS: 90 16:14:03 -1233.828855 0.082015 BFGS: 91 16:14:05 -1233.831454 0.081874 BFGS: 92 16:14:06 -1233.834045 0.081728 BFGS: 93 16:14:08 -1233.836630 0.081578 BFGS: 94 16:14:09 -1233.839208 0.081425 BFGS: 95 16:14:11 -1233.841779 0.081267 BFGS: 96 16:14:12 -1233.844344 0.081106 BFGS: 97 16:14:14 -1233.846901 0.080941 BFGS: 98 16:14:16 -1233.849451 0.080774 BFGS: 99 16:14:18 -1233.851995 0.080603 BFGS: 100 16:14:20 -1233.854532 0.080429 BFGS: 101 16:14:22 -1233.857061 0.080253 BFGS: 102 16:14:24 -1233.859584 0.080074 BFGS: 103 16:14:26 -1233.862099 0.079893 BFGS: 104 16:14:27 -1233.864608 0.079709 BFGS: 105 16:14:29 -1233.867110 0.079523 BFGS: 106 16:14:31 -1233.869604 0.079336 BFGS: 107 16:14:32 -1233.872092 0.079146 BFGS: 108 16:14:34 -1233.874572 0.078955 BFGS: 109 16:14:36 -1233.877046 0.078763 BFGS: 110 16:14:38 -1233.879513 0.078569 BFGS: 111 16:14:40 -1233.881972 0.078373 BFGS: 112 16:14:42 -1233.884425 0.078177 BFGS: 113 16:14:45 -1233.886871 0.077979 BFGS: 114 16:14:47 -1233.889309 0.077781 BFGS: 115 16:14:49 -1233.891741 0.077581 BFGS: 116 16:14:50 -1233.894166 0.077381 BFGS: 117 16:14:52 -1233.896584 0.077180 BFGS: 118 16:14:53 -1233.898995 0.076979 BFGS: 119 16:14:55 -1233.901400 0.076777 BFGS: 120 16:14:57 -1233.903797 0.076575 BFGS: 121 16:14:59 -1233.906188 0.076372 BFGS: 122 16:15:00 -1233.908572 0.076170 BFGS: 123 16:15:01 -1233.910949 0.075967 BFGS: 124 16:15:02 -1233.913320 0.075764 BFGS: 125 16:15:02 -1233.915684 0.075561 BFGS: 126 16:15:03 -1233.918041 0.075358 BFGS: 127 16:15:04 -1233.920392 0.075156 BFGS: 128 16:15:05 -1233.922736 0.074954 BFGS: 129 16:15:07 -1233.925074 0.074752 BFGS: 130 16:15:09 -1233.927405 0.074550 BFGS: 131 16:15:11 -1233.929730 0.074349 BFGS: 132 16:15:13 -1233.932049 0.074148 BFGS: 133 16:15:14 -1233.934361 0.073948 BFGS: 134 16:15:16 -1233.936667 0.073749 BFGS: 135 16:15:18 -1233.938967 0.073550 BFGS: 136 16:15:20 -1233.941260 0.073352 BFGS: 137 16:15:21 -1233.943548 0.073155 BFGS: 138 16:15:23 -1233.945829 0.072958 BFGS: 139 16:15:26 -1233.948104 0.072762 BFGS: 140 16:15:29 -1233.950374 0.072567 BFGS: 141 16:15:31 -1233.952637 0.072373 BFGS: 142 16:15:33 -1233.954895 0.072180 BFGS: 143 16:15:34 -1233.957146 0.071988 BFGS: 144 16:15:36 -1233.959392 0.071796 BFGS: 145 16:15:39 -1233.961632 0.071606 BFGS: 146 16:15:41 -1233.963867 0.071417 BFGS: 147 16:15:43 -1233.966096 0.071229 BFGS: 148 16:15:44 -1233.968319 0.071042 BFGS: 149 16:15:46 -1233.970537 0.070856 BFGS: 150 16:15:47 -1233.972750 0.070671 BFGS: 151 16:15:49 -1233.974957 0.070487 BFGS: 152 16:15:51 -1233.977159 0.070304 BFGS: 153 16:15:54 -1233.979355 0.070122 BFGS: 154 16:15:57 -1233.981546 0.069942 BFGS: 155 16:15:58 -1233.983732 0.069762 BFGS: 156 16:15:59 -1233.985913 0.069584 BFGS: 157 16:15:59 -1233.988089 0.069407 BFGS: 158 16:16:00 -1233.990260 0.069231 BFGS: 159 16:16:01 -1233.992426 0.069056 BFGS: 160 16:16:02 -1233.994586 0.068882 BFGS: 161 16:16:03 -1233.996742 0.068710 BFGS: 162 16:16:04 -1233.998894 0.068538 BFGS: 163 16:16:06 -1234.001040 0.068365 BFGS: 164 16:16:08 -1234.003181 0.068191 BFGS: 165 16:16:10 -1234.005318 0.068019 BFGS: 166 16:16:12 -1234.007450 0.067848 BFGS: 167 16:16:13 -1234.009577 0.067679 BFGS: 168 16:16:15 -1234.011700 0.067510 BFGS: 169 16:16:16 -1234.013818 0.067343 BFGS: 170 16:16:17 -1234.015930 0.067177 BFGS: 171 16:16:19 -1234.018034 0.066988 BFGS: 172 16:16:21 -1234.020134 0.066755 BFGS: 173 16:16:23 -1234.022227 0.066503 BFGS: 174 16:16:25 -1234.024311 0.066236 BFGS: 175 16:16:27 -1234.026386 0.065954 BFGS: 176 16:16:28 -1234.028452 0.065662 BFGS: 177 16:16:30 -1234.030508 0.065360 BFGS: 178 16:16:31 -1234.032554 0.065049 BFGS: 179 16:16:32 -1234.034589 0.064731 BFGS: 180 16:16:34 -1234.036614 0.064408 BFGS: 181 16:16:36 -1234.038629 0.064079 BFGS: 182 16:16:38 -1234.040632 0.063745 BFGS: 183 16:16:40 -1234.042625 0.063407 BFGS: 184 16:16:43 -1234.044608 0.063066 BFGS: 185 16:16:45 -1234.046579 0.062722 BFGS: 186 16:16:48 -1234.048540 0.062374 BFGS: 187 16:16:50 -1234.050490 0.062025 BFGS: 188 16:16:52 -1234.052430 0.061673 BFGS: 189 16:16:53 -1234.054358 0.061320 BFGS: 190 16:16:54 -1234.056276 0.060965 BFGS: 191 16:16:56 -1234.058183 0.060608 BFGS: 192 16:16:58 -1234.060080 0.060251 BFGS: 193 16:16:59 -1234.061965 0.059892 BFGS: 194 16:17:01 -1234.063841 0.059532 BFGS: 195 16:17:03 -1234.065705 0.059172 BFGS: 196 16:17:05 -1234.067559 0.058812 BFGS: 197 16:17:07 -1234.069403 0.058451 BFGS: 198 16:17:09 -1234.071236 0.058090 BFGS: 199 16:17:10 -1234.073059 0.057730 BFGS: 200 16:17:11 -1234.074871 0.057369 BFGS: 201 16:17:14 -1234.076673 0.057008 BFGS: 202 16:17:16 -1234.078465 0.056649 BFGS: 203 16:17:17 -1234.080247 0.056289 BFGS: 204 16:17:20 -1234.082019 0.055931 BFGS: 205 16:17:22 -1234.083781 0.055573 BFGS: 206 16:17:24 -1234.085533 0.055216 BFGS: 207 16:17:26 -1234.087275 0.054860 BFGS: 208 16:17:28 -1234.089007 0.054506 BFGS: 209 16:17:30 -1234.090730 0.054153 BFGS: 210 16:17:31 -1234.092443 0.053801 BFGS: 211 16:17:33 -1234.094146 0.053450 BFGS: 212 16:17:35 -1234.095840 0.053102 BFGS: 213 16:17:37 -1234.097525 0.052754 BFGS: 214 16:17:40 -1234.099201 0.052409 BFGS: 215 16:17:41 -1234.100868 0.052065 BFGS: 216 16:17:42 -1234.102525 0.051723 BFGS: 217 16:17:43 -1234.104174 0.051382 BFGS: 218 16:17:45 -1234.105813 0.051044 BFGS: 219 16:17:46 -1234.107444 0.050708 BFGS: 220 16:17:48 -1234.109067 0.050373 BFGS: 221 16:17:50 -1234.110681 0.050064 BFGS: 222 16:17:51 -1234.112286 0.050499 BFGS: 223 16:17:52 -1234.113883 0.050933 BFGS: 224 16:17:53 -1234.115472 0.051367 BFGS: 225 16:17:55 -1234.117053 0.051800 BFGS: 226 16:17:56 -1234.118625 0.052232 BFGS: 227 16:17:57 -1234.120190 0.052664 BFGS: 228 16:17:58 -1234.121747 0.053095 BFGS: 229 16:17:59 -1234.123296 0.053525 BFGS: 230 16:18:02 -1234.124837 0.053955 BFGS: 231 16:18:04 -1234.126371 0.054383 BFGS: 232 16:18:06 -1234.127898 0.054811 BFGS: 233 16:18:07 -1234.129417 0.055238 BFGS: 234 16:18:09 -1234.130929 0.055664 BFGS: 235 16:18:11 -1234.132434 0.056090 BFGS: 236 16:18:12 -1234.133932 0.056514 BFGS: 237 16:18:14 -1234.135423 0.056937 BFGS: 238 16:18:15 -1234.136907 0.057359 BFGS: 239 16:18:17 -1234.138384 0.057780 BFGS: 240 16:18:19 -1234.139855 0.058200 BFGS: 241 16:18:21 -1234.141319 0.058619 BFGS: 242 16:18:23 -1234.142777 0.059036 BFGS: 243 16:18:25 -1234.144224 0.059437 BFGS: 244 16:18:27 -1234.145663 0.059814 BFGS: 245 16:18:28 -1234.147093 0.060189 BFGS: 246 16:18:30 -1234.148513 0.060566 BFGS: 247 16:18:31 -1234.149923 0.060945 BFGS: 248 16:18:33 -1234.151324 0.061327 BFGS: 249 16:18:35 -1234.152715 0.061711 BFGS: 250 16:18:36 -1234.154095 0.062096 BFGS: 251 16:18:37 -1234.155466 0.062482 BFGS: 252 16:18:39 -1234.156826 0.062869 BFGS: 253 16:18:41 -1234.158176 0.063257 BFGS: 254 16:18:42 -1234.159517 0.063646 BFGS: 255 16:18:43 -1234.160847 0.064035 BFGS: 256 16:18:44 -1234.162168 0.064424 BFGS: 257 16:18:45 -1234.163478 0.064812 BFGS: 258 16:18:47 -1234.164779 0.065201 BFGS: 259 16:18:48 -1234.166071 0.065589 BFGS: 260 16:18:49 -1234.167352 0.065976 BFGS: 261 16:18:49 -1234.168624 0.066363 BFGS: 262 16:18:50 -1234.169887 0.066750 BFGS: 263 16:18:51 -1234.171141 0.067135 BFGS: 264 16:18:52 -1234.172385 0.067519 BFGS: 265 16:18:53 -1234.173620 0.067902 BFGS: 266 16:18:53 -1234.174846 0.068285 BFGS: 267 16:18:54 -1234.176064 0.068666 BFGS: 268 16:18:55 -1234.177272 0.069045 BFGS: 269 16:18:56 -1234.178472 0.069423 BFGS: 270 16:18:57 -1234.179664 0.069800 BFGS: 271 16:18:57 -1234.180846 0.070175 BFGS: 272 16:18:58 -1234.182021 0.070549 BFGS: 273 16:18:59 -1234.183187 0.070921 BFGS: 274 16:18:59 -1234.184345 0.071291 BFGS: 275 16:19:00 -1234.185495 0.071660 BFGS: 276 16:19:01 -1234.186637 0.072027 BFGS: 277 16:19:02 -1234.187771 0.072391 BFGS: 278 16:19:03 -1234.188897 0.072754 BFGS: 279 16:19:04 -1234.190016 0.073115 BFGS: 280 16:19:05 -1234.191127 0.073474 BFGS: 281 16:19:05 -1234.192230 0.073831 BFGS: 282 16:19:05 -1234.193326 0.074185 BFGS: 283 16:19:06 -1234.194415 0.074538 BFGS: 284 16:19:07 -1234.195496 0.074888 BFGS: 285 16:19:07 -1234.196570 0.075236 BFGS: 286 16:19:08 -1234.197637 0.075581 BFGS: 287 16:19:08 -1234.198697 0.075924 BFGS: 288 16:19:08 -1234.199749 0.076265 BFGS: 289 16:19:09 -1234.200795 0.076603 BFGS: 290 16:19:09 -1234.201834 0.076939 BFGS: 291 16:19:09 -1234.202866 0.077272 BFGS: 292 16:19:10 -1234.203891 0.077603 BFGS: 293 16:19:10 -1234.204910 0.077930 BFGS: 294 16:19:10 -1234.205922 0.078256 BFGS: 295 16:19:11 -1234.206927 0.078578 BFGS: 296 16:19:11 -1234.207925 0.078897 BFGS: 297 16:19:12 -1234.208917 0.079214 BFGS: 298 16:19:12 -1234.209901 0.079526 BFGS: 299 16:19:13 -1234.210876 0.079824 BFGS: 300 16:19:13 -1234.211843 0.080108 BFGS: 301 16:19:13 -1234.212802 0.080389 BFGS: 302 16:19:14 -1234.213752 0.080670 BFGS: 303 16:19:14 -1234.214693 0.080953 BFGS: 304 16:19:15 -1234.215625 0.081235 BFGS: 305 16:19:15 -1234.216548 0.081519 BFGS: 306 16:19:16 -1234.217463 0.081803 BFGS: 307 16:19:17 -1234.218370 0.082087 BFGS: 308 16:19:17 -1234.219268 0.082370 BFGS: 309 16:19:17 -1234.220158 0.082654 BFGS: 310 16:19:18 -1234.221039 0.082938 BFGS: 311 16:19:18 -1234.221913 0.083221 BFGS: 312 16:19:19 -1234.222779 0.083503 BFGS: 313 16:19:19 -1234.223637 0.083785 BFGS: 314 16:19:20 -1234.224488 0.084066 BFGS: 315 16:19:20 -1234.225331 0.084347 BFGS: 316 16:19:20 -1234.226167 0.084626 BFGS: 317 16:19:21 -1234.226996 0.084905 BFGS: 318 16:19:21 -1234.227818 0.085182 BFGS: 319 16:19:22 -1234.228633 0.085458 BFGS: 320 16:19:22 -1234.229441 0.085733 BFGS: 321 16:19:23 -1234.230243 0.086007 BFGS: 322 16:19:24 -1234.231039 0.086279 BFGS: 323 16:19:24 -1234.231828 0.086550 BFGS: 324 16:19:24 -1234.232612 0.086819 BFGS: 325 16:19:25 -1234.233389 0.087087 BFGS: 326 16:19:25 -1234.234161 0.087354 BFGS: 327 16:19:26 -1234.234926 0.087618 BFGS: 328 16:19:26 -1234.235687 0.087881 BFGS: 329 16:19:26 -1234.236442 0.088142 BFGS: 330 16:19:27 -1234.237191 0.088401 BFGS: 331 16:19:27 -1234.237936 0.088659 BFGS: 332 16:19:27 -1234.238675 0.088914 BFGS: 333 16:19:27 -1234.239409 0.089168 BFGS: 334 16:19:27 -1234.240138 0.089419 BFGS: 335 16:19:28 -1234.240863 0.089668 BFGS: 336 16:19:28 -1234.241583 0.089916 BFGS: 337 16:19:29 -1234.242299 0.090161 BFGS: 338 16:19:29 -1234.243009 0.090404 BFGS: 339 16:19:30 -1234.243716 0.090644 BFGS: 340 16:19:30 -1234.244418 0.090883 BFGS: 341 16:19:31 -1234.245116 0.091119 BFGS: 342 16:19:31 -1234.245810 0.091352 BFGS: 343 16:19:32 -1234.246500 0.091584 BFGS: 344 16:19:32 -1234.247185 0.091812 BFGS: 345 16:19:33 -1234.247867 0.092038 BFGS: 346 16:19:33 -1234.248545 0.092262 BFGS: 347 16:19:34 -1234.249219 0.092483 BFGS: 348 16:19:34 -1234.249890 0.092701 BFGS: 349 16:19:35 -1234.250557 0.092916 BFGS: 350 16:19:35 -1234.251220 0.093129 BFGS: 351 16:19:35 -1234.251879 0.093339 BFGS: 352 16:19:36 -1234.252535 0.093545 BFGS: 353 16:19:36 -1234.253188 0.093749 BFGS: 354 16:19:37 -1234.253837 0.093950 BFGS: 355 16:19:38 -1234.254483 0.094147 BFGS: 356 16:19:38 -1234.255125 0.094342 BFGS: 357 16:19:38 -1234.255765 0.094533 BFGS: 358 16:19:39 -1234.256401 0.094721 BFGS: 359 16:19:39 -1234.257034 0.094905 BFGS: 360 16:19:39 -1234.257664 0.095086 BFGS: 361 16:19:39 -1234.258291 0.095263 BFGS: 362 16:19:40 -1234.258915 0.095437 BFGS: 363 16:19:40 -1234.259537 0.095606 BFGS: 364 16:19:40 -1234.260155 0.095773 BFGS: 365 16:19:41 -1234.260772 0.095935 BFGS: 366 16:19:41 -1234.261386 0.096093 BFGS: 367 16:19:41 -1234.261997 0.096246 BFGS: 368 16:19:42 -1234.262607 0.096396 BFGS: 369 16:19:42 -1234.263214 0.096541 BFGS: 370 16:19:43 -1234.263820 0.096681 BFGS: 371 16:19:43 -1234.264425 0.096817 BFGS: 372 16:19:44 -1234.265028 0.096948 BFGS: 373 16:19:44 -1234.265631 0.097074 BFGS: 374 16:19:45 -1234.266233 0.097198 BFGS: 375 16:19:45 -1234.266835 0.097319 BFGS: 376 16:19:46 -1234.267438 0.097437 BFGS: 377 16:19:47 -1234.268041 0.097553 BFGS: 378 16:19:47 -1234.268645 0.097665 BFGS: 379 16:19:48 -1234.269250 0.097775 BFGS: 380 16:19:48 -1234.269856 0.097881 BFGS: 381 16:19:49 -1234.270465 0.097984 BFGS: 382 16:19:49 -1234.271076 0.098079 BFGS: 383 16:19:50 -1234.271689 0.098166 BFGS: 384 16:19:50 -1234.272306 0.098249 BFGS: 385 16:19:51 -1234.272927 0.098328 BFGS: 386 16:19:51 -1234.273553 0.098402 BFGS: 387 16:19:52 -1234.274184 0.098472 BFGS: 388 16:19:52 -1234.274820 0.098537 BFGS: 389 16:19:53 -1234.275462 0.098597 BFGS: 390 16:19:53 -1234.276111 0.098652 BFGS: 391 16:19:54 -1234.276767 0.098701 BFGS: 392 16:19:54 -1234.277431 0.098745 BFGS: 393 16:19:55 -1234.278103 0.098783 BFGS: 394 16:19:55 -1234.278784 0.098815 BFGS: 395 16:19:56 -1234.279475 0.098840 BFGS: 396 16:19:56 -1234.280177 0.098858 BFGS: 397 16:19:57 -1234.280890 0.098869 BFGS: 398 16:19:58 -1234.281615 0.098873 BFGS: 399 16:19:58 -1234.282353 0.098869 BFGS: 400 16:19:59 -1234.283104 0.098856 BFGS: 401 16:19:59 -1234.283870 0.098835 BFGS: 402 16:19:59 -1234.284652 0.098805 BFGS: 403 16:20:00 -1234.285450 0.098766 BFGS: 404 16:20:00 -1234.286265 0.098717 BFGS: 405 16:20:01 -1234.287099 0.098657 BFGS: 406 16:20:01 -1234.287953 0.098586 BFGS: 407 16:20:02 -1234.288828 0.098505 BFGS: 408 16:20:02 -1234.289726 0.098411 BFGS: 409 16:20:02 -1234.290647 0.098304 BFGS: 410 16:20:03 -1234.291594 0.098184 BFGS: 411 16:20:03 -1234.292567 0.098050 BFGS: 412 16:20:03 -1234.293569 0.097901 BFGS: 413 16:20:04 -1234.294602 0.097736 BFGS: 414 16:20:04 -1234.295667 0.097555 BFGS: 415 16:20:04 -1234.296767 0.097356 BFGS: 416 16:20:05 -1234.297904 0.097139 BFGS: 417 16:20:05 -1234.299081 0.096901 BFGS: 418 16:20:06 -1234.300301 0.096642 BFGS: 419 16:20:06 -1234.301566 0.096360 BFGS: 420 16:20:07 -1234.302880 0.096054 BFGS: 421 16:20:07 -1234.304248 0.095721 BFGS: 422 16:20:07 -1234.305672 0.095360 BFGS: 423 16:20:07 -1234.307159 0.094968 BFGS: 424 16:20:08 -1234.308712 0.094542 BFGS: 425 16:20:08 -1234.310340 0.094079 BFGS: 426 16:20:08 -1234.312047 0.093576 BFGS: 427 16:20:09 -1234.313843 0.093029 BFGS: 428 16:20:09 -1234.315736 0.092432 BFGS: 429 16:20:10 -1234.317736 0.091780 BFGS: 430 16:20:10 -1234.319857 0.091065 BFGS: 431 16:20:10 -1234.322113 0.090280 BFGS: 432 16:20:11 -1234.324523 0.089413 BFGS: 433 16:20:11 -1234.327108 0.088452 BFGS: 434 16:20:12 -1234.329891 0.087385 BFGS: 435 16:20:12 -1234.332903 0.086194 BFGS: 436 16:20:12 -1234.336178 0.084853 BFGS: 437 16:20:12 -1234.339767 0.083328 BFGS: 438 16:20:13 -1234.343733 0.081571 BFGS: 439 16:20:13 -1234.348172 0.079508 BFGS: 440 16:20:13 -1234.353082 0.077097 BFGS: 441 16:20:13 -1234.357721 0.074684 BFGS: 442 16:20:14 -1234.362134 0.072272 BFGS: 443 16:20:14 -1234.366358 0.069859 BFGS: 444 16:20:14 -1234.370426 0.067445 BFGS: 445 16:20:15 -1234.374367 0.065030 BFGS: 446 16:20:15 -1234.378205 0.062611 BFGS: 447 16:20:16 -1234.381961 0.060187 BFGS: 448 16:20:16 -1234.385651 0.060429 BFGS: 449 16:20:16 -1234.389287 0.060779 BFGS: 450 16:20:17 -1234.392879 0.060955 BFGS: 451 16:20:17 -1234.396434 0.060952 BFGS: 452 16:20:17 -1234.399676 0.060782 BFGS: 453 16:20:17 -1234.402538 0.060482 BFGS: 454 16:20:17 -1234.405125 0.060076 BFGS: 455 16:20:18 -1234.407501 0.059581 BFGS: 456 16:20:18 -1234.409713 0.059011 BFGS: 457 16:20:18 -1234.411793 0.058374 BFGS: 458 16:20:19 -1234.413764 0.057677 BFGS: 459 16:20:19 -1234.415642 0.056927 BFGS: 460 16:20:19 -1234.417441 0.056127 BFGS: 461 16:20:20 -1234.419170 0.055280 BFGS: 462 16:20:20 -1234.420837 0.054390 BFGS: 463 16:20:20 -1234.422448 0.053459 BFGS: 464 16:20:20 -1234.424006 0.052489 BFGS: 465 16:20:21 -1234.425517 0.051481 BFGS: 466 16:20:21 -1234.426982 0.050438 BFGS: 467 16:20:21 -1234.428404 0.049359 BFGS: 468 16:20:22 -1234.429785 0.048246 BFGS: 469 16:20:22 -1234.431125 0.047099 BFGS: 470 16:20:22 -1234.432426 0.045920 BFGS: 471 16:20:23 -1234.433689 0.044709 BFGS: 472 16:20:23 -1234.434913 0.043466 BFGS: 473 16:20:23 -1234.436100 0.042191 BFGS: 474 16:20:24 -1234.437248 0.040885 BFGS: 475 16:20:25 -1234.438359 0.039548 BFGS: 476 16:20:25 -1234.439432 0.038179 BFGS: 477 16:20:25 -1234.440467 0.036779 BFGS: 478 16:20:26 -1234.441462 0.035348 BFGS: 479 16:20:26 -1234.442419 0.033884 BFGS: 480 16:20:27 -1234.443335 0.032388 BFGS: 481 16:20:27 -1234.444211 0.030858 BFGS: 482 16:20:27 -1234.445045 0.029294 BFGS: 483 16:20:28 -1234.445837 0.027695 BFGS: 484 16:20:28 -1234.446586 0.026059 BFGS: 485 16:20:28 -1234.447290 0.024386 BFGS: 486 16:20:28 -1234.447949 0.022676 BFGS: 487 16:20:29 -1234.448562 0.020928 BFGS: 488 16:20:29 -1234.449126 0.019141 BFGS: 489 16:20:29 -1234.449641 0.017314 BFGS: 490 16:20:29 -1234.450106 0.015442 BFGS: 491 16:20:29 -1234.450518 0.013522 BFGS: 492 16:20:29 -1234.450876 0.011548 BFGS: 493 16:20:29 -1234.451177 0.009508 BFGS: 494 16:20:30 -1234.451420 0.007386 BFGS: 495 16:20:30 -1234.451600 0.005153 BFGS: 496 16:20:30 -1234.451712 0.003745 BFGS: 497 16:20:30 -1234.451750 0.002891 BFGS: 498 16:20:30 -1234.451776 0.002344 BFGS: 499 16:20:30 -1234.451840 0.001098 BFGS: 500 16:20:30 -1234.451876 0.000623 BFGS: 501 16:20:31 -1234.451890 0.000676 BFGS: 502 16:20:31 -1234.451893 0.000728 BFGS: 503 16:20:31 -1234.451896 0.000625 BFGS: 504 16:20:31 -1234.451899 0.000539 BFGS: 505 16:20:31 -1234.451900 0.000308 BFGS: 506 16:20:31 -1234.451900 0.000136 BFGS: 507 16:20:31 -1234.451900 0.000081 BFGS: 508 16:20:32 -1234.451900 0.000054 BFGS: 509 16:20:32 -1234.451900 0.000022 BFGS: 510 16:20:32 -1234.451900 0.000012 BFGS: 511 16:20:32 -1234.451900 0.000010 BFGS: 512 16:20:32 -1234.451900 0.000008 BFGS: 513 16:20:33 -1234.451900 0.000004 BFGS: 514 16:20:33 -1234.451900 0.000003 BFGS: 515 16:20:34 -1234.451900 0.000002 BFGS: 516 16:20:34 -1234.451900 0.000001 BFGS: 517 16:20:34 -1234.451900 0.000000 BFGS: 518 16:20:35 -1234.451900 0.000000 BFGS: 519 16:20:35 -1234.451900 0.000000 Minimization converged after 519 steps. Maximum force component: 6.198053378719926e-09 eV/Angstrom Maximum stress component: 1.4248559115562523e-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 = [[0.10610348 0.89389652 0.14161906] [0.10610348 0.21220697 0.14161906] [0.78779303 0.89389652 0.14161906] [0.89389652 0.10610348 0.85838094] [0.21220697 0.10610348 0.85838094] [0.89389652 0.78779303 0.85838094] [0.77277015 0.22722985 0.47495239] [0.77277015 0.5455403 0.47495239] [0.4544597 0.22722985 0.47495239] [0.56056318 0.43943682 0.19171427] [0.87887364 0.43943682 0.19171427] [0.56056318 0.12112636 0.19171427] [0.43943682 0.56056318 0.80828573] [0.43943682 0.87887364 0.80828573] [0.12112636 0.56056318 0.80828573] [0.22722985 0.77277015 0.52504761] [0.5455403 0.77277015 0.52504761] [0.22722985 0.4544597 0.52504761] [0.14999234 0.85000766 0.09198221] [0.14999234 0.29998468 0.09198221] [0.70001532 0.85000766 0.09198221] [0.85000766 0.14999234 0.90801779] [0.29998468 0.14999234 0.90801779] [0.85000766 0.70001532 0.90801779] [0.81665901 0.18334099 0.42531554] [0.81665901 0.63331802 0.42531554] [0.36668198 0.18334099 0.42531554] [0.51667432 0.48332568 0.24135113] [0.96665135 0.48332568 0.24135113] [0.51667432 0.03334865 0.24135113] [0.48332568 0.51667432 0.75864887] [0.48332568 0.96665135 0.75864887] [0.03334865 0.51667432 0.75864887] [0.18334099 0.81665901 0.57468446] [0.63331802 0.81665901 0.57468446] [0.18334099 0.36668198 0.57468446] [0.70064658 0.12804841 0.15402137] [0.87195159 0.57259817 0.15402137] [0.42740183 0.29935342 0.15402137] [0.12804841 0.70064658 0.84597863] [0.57259817 0.87195159 0.84597863] [0.29935342 0.42740183 0.84597863] [0.36731325 0.46138174 0.4873547 ] [0.53861826 0.9059315 0.4873547 ] [0.0940685 0.63268675 0.4873547 ] [0.79471508 0.03397991 0.17931197] [0.23926484 0.20528492 0.17931197] [0.96602009 0.76073516 0.17931197] [0.03397991 0.79471508 0.82068803] [0.20528492 0.23926484 0.82068803] [0.76073516 0.96602009 0.82068803] [0.46138174 0.36731325 0.5126453 ] [0.9059315 0.53861826 0.5126453 ] [0.63268675 0.0940685 0.5126453 ] [0.29935342 0.87195159 0.84597863] [0.12804841 0.42740183 0.84597863] [0.57259817 0.70064658 0.84597863] [0.87195159 0.29935342 0.15402137] [0.42740183 0.12804841 0.15402137] [0.70064658 0.57259817 0.15402137] [0.96602009 0.20528492 0.17931197] [0.79471508 0.76073516 0.17931197] [0.23926484 0.03397991 0.17931197] [0.53861826 0.63268675 0.4873547 ] [0.0940685 0.46138174 0.4873547 ] [0.36731325 0.9059315 0.4873547 ] [0.63268675 0.53861826 0.5126453 ] [0.46138174 0.0940685 0.5126453 ] [0.9059315 0.36731325 0.5126453 ] [0.20528492 0.96602009 0.82068803] [0.76073516 0.79471508 0.82068803] [0.03397991 0.23926484 0.82068803] [0.59938404 0.04959158 0.10057426] [0.95040842 0.54979246 0.10057426] [0.45020754 0.40061596 0.10057426] [0.04959158 0.59938404 0.89942574] [0.54979246 0.95040842 0.89942574] [0.40061596 0.45020754 0.89942574] [0.26605071 0.38292492 0.4339076 ] [0.61707508 0.88312579 0.4339076 ] [0.11687421 0.73394929 0.4339076 ] [0.71625825 0.93271738 0.23275907] [0.21645913 0.28374175 0.23275907] [0.06728262 0.78354087 0.23275907] [0.93271738 0.71625825 0.76724093] [0.28374175 0.21645913 0.76724093] [0.78354087 0.06728262 0.76724093] [0.38292492 0.26605071 0.5660924 ] [0.88312579 0.61707508 0.5660924 ] [0.73394929 0.11687421 0.5660924 ] [0.40061596 0.95040842 0.89942574] [0.04959158 0.45020754 0.89942574] [0.54979246 0.59938404 0.89942574] [0.95040842 0.40061596 0.10057426] [0.45020754 0.04959158 0.10057426] [0.59938404 0.54979246 0.10057426] [0.06728262 0.28374175 0.23275907] [0.71625825 0.78354087 0.23275907] [0.21645913 0.93271738 0.23275907] [0.61707508 0.73394929 0.4339076 ] [0.11687421 0.38292492 0.4339076 ] [0.26605071 0.88312579 0.4339076 ] [0.73394929 0.61707508 0.5660924 ] [0.38292492 0.11687421 0.5660924 ] [0.88312579 0.26605071 0.5660924 ] [0.28374175 0.06728262 0.76724093] [0.78354087 0.71625825 0.76724093] [0.93271738 0.21645913 0.76724093] [0.61907411 0.68390682 0.06929669] [0.31609318 0.93516729 0.06929669] [0.06483271 0.38092589 0.06929669] [0.68390682 0.61907411 0.93070331] [0.93516729 0.31609318 0.93070331] [0.38092589 0.06483271 0.93070331] [0.28574078 0.01724015 0.40263002] [0.98275985 0.26850063 0.40263002] [0.73149937 0.71425922 0.40263002] [0.35057348 0.95240744 0.26403664] [0.60183396 0.64942652 0.26403664] [0.04759256 0.39816604 0.26403664] [0.95240744 0.35057348 0.73596336] [0.64942652 0.60183396 0.73596336] [0.39816604 0.04759256 0.73596336] [0.01724015 0.28574078 0.59736998] [0.26850063 0.98275985 0.59736998] [0.71425922 0.73149937 0.59736998] [0.38092589 0.31609318 0.93070331] [0.68390682 0.06483271 0.93070331] [0.93516729 0.61907411 0.93070331] [0.31609318 0.38092589 0.06929669] [0.06483271 0.68390682 0.06929669] [0.61907411 0.93516729 0.06929669] [0.04759256 0.64942652 0.26403664] [0.35057348 0.39816604 0.26403664] [0.60183396 0.95240744 0.26403664] [0.98275985 0.71425922 0.40263002] [0.73149937 0.01724015 0.40263002] [0.28574078 0.26850063 0.40263002] [0.71425922 0.98275985 0.59736998] [0.01724015 0.73149937 0.59736998] [0.26850063 0.28574078 0.59736998] [0.64942652 0.04759256 0.73596336] [0.39816604 0.35057348 0.73596336] [0.95240744 0.60183396 0.73596336] [0.48643139 0.82116532 0.03221744] [0.17883468 0.66526607 0.03221744] [0.33473393 0.51356861 0.03221744] [0.82116532 0.48643139 0.96778256] [0.66526607 0.17883468 0.96778256] [0.51356861 0.33473393 0.96778256] [0.15309806 0.15449865 0.36555077] [0.84550135 0.9985994 0.36555077] [0.0014006 0.84690194 0.36555077] [0.48783199 0.81976472 0.3011159 ] [0.33193274 0.51216801 0.3011159 ] [0.18023528 0.66806726 0.3011159 ] [0.81976472 0.48783199 0.6988841 ] [0.51216801 0.33193274 0.6988841 ] [0.66806726 0.18023528 0.6988841 ] [0.15449865 0.15309806 0.63444923] [0.9985994 0.84550135 0.63444923] [0.84690194 0.0014006 0.63444923] [0.51356861 0.17883468 0.96778256] [0.82116532 0.33473393 0.96778256] [0.66526607 0.48643139 0.96778256] [0.17883468 0.51356861 0.03221744] [0.33473393 0.82116532 0.03221744] [0.48643139 0.66526607 0.03221744] [0.18023528 0.51216801 0.3011159 ] [0.48783199 0.66806726 0.3011159 ] [0.33193274 0.81976472 0.3011159 ] [0.84550135 0.84690194 0.36555077] [0.0014006 0.15449865 0.36555077] [0.15309806 0.9985994 0.36555077] [0.84690194 0.84550135 0.63444923] [0.15449865 0.0014006 0.63444923] [0.9985994 0.15309806 0.63444923] [0.51216801 0.18023528 0.6988841 ] [0.66806726 0.48783199 0.6988841 ] [0.81976472 0.33193274 0.6988841 ]] cellpar = Cell([[9.251338225633933, 4.641853437442548e-18, 2.6562466384279615e-35], [-4.625669112816967, 8.011893922401008, 5.315403157411957e-35], [6.94215087494421e-35, 1.9974197998339258e-34, 23.54914991633286]]) forces = [[ 1.15676629e-09 -6.67859331e-10 5.63455388e-10] [-4.29342382e-26 1.33571866e-09 5.63455388e-10] [-1.15676629e-09 -6.67859331e-10 5.63455388e-10] [-1.15676629e-09 6.67859331e-10 -5.63455388e-10] [ 1.15676629e-09 6.67859331e-10 -5.63455388e-10] [ 2.67610707e-26 -1.33571866e-09 -5.63455388e-10] [ 1.15676629e-09 -6.67859331e-10 5.63455388e-10] [ 9.28096734e-26 1.33571866e-09 5.63455388e-10] [-1.15676629e-09 -6.67859331e-10 5.63455388e-10] [-1.15676629e-09 6.67859331e-10 -5.63455388e-10] [ 1.15676629e-09 6.67859331e-10 -5.63455388e-10] [ 4.29342382e-26 -1.33571866e-09 -5.63455388e-10] [ 1.15676629e-09 -6.67859331e-10 5.63455388e-10] [-1.46331815e-25 1.33571866e-09 5.63455388e-10] [-1.15676629e-09 -6.67859331e-10 5.63455388e-10] [-1.15676629e-09 6.67859331e-10 -5.63455388e-10] [ 1.15676629e-09 6.67859331e-10 -5.63455388e-10] [ 2.49729391e-25 -1.33571866e-09 -5.63455388e-10] [ 5.41440771e-10 -3.12600975e-10 -1.46041170e-09] [ 8.18500927e-26 6.25201950e-10 -1.46041170e-09] [-5.41440771e-10 -3.12600975e-10 -1.46041170e-09] [-5.41440771e-10 3.12600975e-10 1.46041170e-09] [ 5.41440771e-10 3.12600975e-10 1.46041170e-09] [ 3.77206513e-26 -6.25201950e-10 1.46041170e-09] [ 5.41440771e-10 -3.12600975e-10 -1.46041170e-09] [-3.77206513e-26 6.25201950e-10 -1.46041170e-09] [-5.41440771e-10 -3.12600975e-10 -1.46041170e-09] [-5.41440771e-10 3.12600975e-10 1.46041170e-09] [ 5.41440771e-10 3.12600975e-10 1.46041170e-09] [ 2.15474838e-26 -6.25201950e-10 1.46041170e-09] [ 5.41440771e-10 -3.12600975e-10 -1.46041170e-09] [-3.77206513e-26 6.25201950e-10 -1.46041170e-09] [-5.41440771e-10 -3.12600975e-10 -1.46041170e-09] [-5.41440771e-10 3.12600975e-10 1.46041170e-09] [ 5.41440771e-10 3.12600975e-10 1.46041170e-09] [-1.17375714e-25 -6.25201950e-10 1.46041170e-09] [-2.66806608e-09 -4.44277671e-09 3.13266951e-09] [ 5.18159053e-09 -8.92246452e-11 3.13266951e-09] [-2.51352446e-09 4.53200136e-09 3.13266951e-09] [-2.51352446e-09 -4.53200136e-09 -3.13266951e-09] [-2.66806608e-09 4.44277671e-09 -3.13266951e-09] [ 5.18159053e-09 8.92246452e-11 -3.13266951e-09] [-2.66806608e-09 -4.44277671e-09 3.13266951e-09] [ 5.18159053e-09 -8.92246452e-11 3.13266951e-09] [-2.51352446e-09 4.53200136e-09 3.13266951e-09] [-2.51352446e-09 -4.53200136e-09 -3.13266951e-09] [-2.66806608e-09 4.44277671e-09 -3.13266951e-09] [ 5.18159053e-09 8.92246452e-11 -3.13266951e-09] [-2.66806608e-09 -4.44277671e-09 3.13266951e-09] [ 5.18159053e-09 -8.92246452e-11 3.13266951e-09] [-2.51352446e-09 4.53200136e-09 3.13266951e-09] [-2.51352446e-09 -4.53200136e-09 -3.13266951e-09] [-2.66806608e-09 4.44277671e-09 -3.13266951e-09] [ 5.18159053e-09 8.92246452e-11 -3.13266951e-09] [ 2.66806608e-09 4.44277671e-09 -3.13266951e-09] [-5.18159053e-09 8.92246452e-11 -3.13266951e-09] [ 2.51352446e-09 -4.53200136e-09 -3.13266951e-09] [ 2.51352446e-09 4.53200136e-09 3.13266951e-09] [ 2.66806608e-09 -4.44277671e-09 3.13266951e-09] [-5.18159053e-09 -8.92246452e-11 3.13266951e-09] [ 2.66806608e-09 4.44277671e-09 -3.13266951e-09] [-5.18159053e-09 8.92246452e-11 -3.13266951e-09] [ 2.51352446e-09 -4.53200136e-09 -3.13266951e-09] [ 2.51352446e-09 4.53200136e-09 3.13266951e-09] [ 2.66806608e-09 -4.44277671e-09 3.13266951e-09] [-5.18159053e-09 -8.92246452e-11 3.13266951e-09] [ 2.66806608e-09 4.44277671e-09 -3.13266951e-09] [-5.18159053e-09 8.92246452e-11 -3.13266951e-09] [ 2.51352446e-09 -4.53200136e-09 -3.13266951e-09] [ 2.51352446e-09 4.53200136e-09 3.13266951e-09] [ 2.66806608e-09 -4.44277671e-09 3.13266951e-09] [-5.18159053e-09 -8.92246452e-11 3.13266951e-09] [ 1.93267607e-10 -3.63380137e-09 -3.40801662e-09] [ 3.05033050e-09 1.98427534e-09 -3.40801662e-09] [-3.24359810e-09 1.64952603e-09 -3.40801662e-09] [-3.24359810e-09 -1.64952603e-09 3.40801662e-09] [ 1.93267607e-10 3.63380137e-09 3.40801662e-09] [ 3.05033050e-09 -1.98427534e-09 3.40801662e-09] [ 1.93267607e-10 -3.63380137e-09 -3.40801662e-09] [ 3.05033050e-09 1.98427534e-09 -3.40801662e-09] [-3.24359810e-09 1.64952603e-09 -3.40801662e-09] [-3.24359810e-09 -1.64952603e-09 3.40801662e-09] [ 1.93267607e-10 3.63380137e-09 3.40801662e-09] [ 3.05033050e-09 -1.98427534e-09 3.40801662e-09] [ 1.93267607e-10 -3.63380137e-09 -3.40801662e-09] [ 3.05033050e-09 1.98427534e-09 -3.40801662e-09] [-3.24359810e-09 1.64952603e-09 -3.40801662e-09] [-3.24359810e-09 -1.64952603e-09 3.40801662e-09] [ 1.93267607e-10 3.63380137e-09 3.40801662e-09] [ 3.05033050e-09 -1.98427534e-09 3.40801662e-09] [-1.93267607e-10 3.63380137e-09 3.40801662e-09] [-3.05033050e-09 -1.98427534e-09 3.40801662e-09] [ 3.24359810e-09 -1.64952603e-09 3.40801662e-09] [ 3.24359810e-09 1.64952603e-09 -3.40801662e-09] [-1.93267607e-10 -3.63380137e-09 -3.40801662e-09] [-3.05033050e-09 1.98427534e-09 -3.40801662e-09] [-1.93267607e-10 3.63380137e-09 3.40801662e-09] [-3.05033050e-09 -1.98427534e-09 3.40801662e-09] [ 3.24359810e-09 -1.64952603e-09 3.40801662e-09] [ 3.24359810e-09 1.64952603e-09 -3.40801662e-09] [-1.93267607e-10 -3.63380137e-09 -3.40801662e-09] [-3.05033050e-09 1.98427534e-09 -3.40801662e-09] [-1.93267607e-10 3.63380137e-09 3.40801662e-09] [-3.05033050e-09 -1.98427534e-09 3.40801662e-09] [ 3.24359810e-09 -1.64952603e-09 3.40801662e-09] [ 3.24359810e-09 1.64952603e-09 -3.40801662e-09] [-1.93267607e-10 -3.63380137e-09 -3.40801662e-09] [-3.05033050e-09 1.98427534e-09 -3.40801662e-09] [-5.37561156e-10 6.19805338e-09 3.46008553e-09] [-5.09889110e-09 -3.56456831e-09 3.46008553e-09] [ 5.63645226e-09 -2.63348507e-09 3.46008553e-09] [ 5.63645226e-09 2.63348507e-09 -3.46008553e-09] [-5.37561156e-10 -6.19805338e-09 -3.46008553e-09] [-5.09889110e-09 3.56456831e-09 -3.46008553e-09] [-5.37561156e-10 6.19805338e-09 3.46008553e-09] [-5.09889110e-09 -3.56456831e-09 3.46008553e-09] [ 5.63645226e-09 -2.63348507e-09 3.46008553e-09] [ 5.63645226e-09 2.63348507e-09 -3.46008553e-09] [-5.37561156e-10 -6.19805338e-09 -3.46008553e-09] [-5.09889110e-09 3.56456831e-09 -3.46008553e-09] [-5.37561156e-10 6.19805338e-09 3.46008553e-09] [-5.09889110e-09 -3.56456831e-09 3.46008553e-09] [ 5.63645226e-09 -2.63348507e-09 3.46008553e-09] [ 5.63645226e-09 2.63348507e-09 -3.46008553e-09] [-5.37561156e-10 -6.19805338e-09 -3.46008553e-09] [-5.09889110e-09 3.56456831e-09 -3.46008553e-09] [ 5.37561156e-10 -6.19805338e-09 -3.46008553e-09] [ 5.09889110e-09 3.56456831e-09 -3.46008553e-09] [-5.63645226e-09 2.63348507e-09 -3.46008553e-09] [-5.63645226e-09 -2.63348507e-09 3.46008553e-09] [ 5.37561156e-10 6.19805338e-09 3.46008553e-09] [ 5.09889110e-09 -3.56456831e-09 3.46008553e-09] [ 5.37561156e-10 -6.19805338e-09 -3.46008553e-09] [ 5.09889110e-09 3.56456831e-09 -3.46008553e-09] [-5.63645226e-09 2.63348507e-09 -3.46008553e-09] [-5.63645226e-09 -2.63348507e-09 3.46008553e-09] [ 5.37561156e-10 6.19805338e-09 3.46008553e-09] [ 5.09889110e-09 -3.56456831e-09 3.46008553e-09] [ 5.37561156e-10 -6.19805338e-09 -3.46008553e-09] [ 5.09889110e-09 3.56456831e-09 -3.46008553e-09] [-5.63645226e-09 2.63348507e-09 -3.46008553e-09] [-5.63645226e-09 -2.63348507e-09 3.46008553e-09] [ 5.37561156e-10 6.19805338e-09 3.46008553e-09] [ 5.09889110e-09 -3.56456831e-09 3.46008553e-09] [-1.36555183e-10 2.34381369e-09 9.03032032e-10] [-1.96152461e-09 -1.29016710e-09 9.03032032e-10] [ 2.09807979e-09 -1.05364659e-09 9.03032032e-10] [ 2.09807979e-09 1.05364659e-09 -9.03032032e-10] [-1.36555183e-10 -2.34381369e-09 -9.03032032e-10] [-1.96152461e-09 1.29016710e-09 -9.03032032e-10] [-1.36555183e-10 2.34381369e-09 9.03032032e-10] [-1.96152461e-09 -1.29016710e-09 9.03032032e-10] [ 2.09807979e-09 -1.05364659e-09 9.03032032e-10] [ 2.09807979e-09 1.05364659e-09 -9.03032032e-10] [-1.36555183e-10 -2.34381369e-09 -9.03032032e-10] [-1.96152461e-09 1.29016710e-09 -9.03032032e-10] [-1.36555183e-10 2.34381369e-09 9.03032032e-10] [-1.96152461e-09 -1.29016710e-09 9.03032032e-10] [ 2.09807979e-09 -1.05364659e-09 9.03032032e-10] [ 2.09807979e-09 1.05364659e-09 -9.03032032e-10] [-1.36555183e-10 -2.34381369e-09 -9.03032032e-10] [-1.96152461e-09 1.29016710e-09 -9.03032032e-10] [ 1.36555183e-10 -2.34381369e-09 -9.03032032e-10] [ 1.96152461e-09 1.29016710e-09 -9.03032032e-10] [-2.09807979e-09 1.05364659e-09 -9.03032032e-10] [-2.09807979e-09 -1.05364659e-09 9.03032032e-10] [ 1.36555183e-10 2.34381369e-09 9.03032032e-10] [ 1.96152461e-09 -1.29016710e-09 9.03032032e-10] [ 1.36555183e-10 -2.34381369e-09 -9.03032032e-10] [ 1.96152461e-09 1.29016710e-09 -9.03032032e-10] [-2.09807979e-09 1.05364659e-09 -9.03032032e-10] [-2.09807979e-09 -1.05364659e-09 9.03032032e-10] [ 1.36555183e-10 2.34381369e-09 9.03032032e-10] [ 1.96152461e-09 -1.29016710e-09 9.03032032e-10] [ 1.36555183e-10 -2.34381369e-09 -9.03032032e-10] [ 1.96152461e-09 1.29016710e-09 -9.03032032e-10] [-2.09807979e-09 1.05364659e-09 -9.03032032e-10] [-2.09807979e-09 -1.05364659e-09 9.03032032e-10] [ 1.36555183e-10 2.34381369e-09 9.03032032e-10] [ 1.96152461e-09 -1.29016710e-09 9.03032032e-10]] stress = [ 1.25472158e-10 1.25472158e-10 1.42485591e-10 -4.80259469e-44 6.43721647e-33 -1.10897438e-26] energy per atom = -6.858066112798076 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0