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 16:03:38 -1231.023471 1.6629 BFGS: 1 16:03:38 -1232.408626 0.9018 BFGS: 2 16:03:40 -1232.830643 0.3714 BFGS: 3 16:03:41 -1233.021213 0.3114 BFGS: 4 16:03:42 -1233.211741 0.3188 BFGS: 5 16:03:43 -1233.400494 0.2209 BFGS: 6 16:03:44 -1233.492666 0.2103 BFGS: 7 16:03:44 -1233.569318 0.2003 BFGS: 8 16:03:45 -1233.604051 0.1088 BFGS: 9 16:03:46 -1233.616922 0.0843 BFGS: 10 16:03:48 -1233.622252 0.0597 BFGS: 11 16:03:49 -1233.627042 0.0567 BFGS: 12 16:03:49 -1233.633291 0.0355 BFGS: 13 16:03:50 -1233.635464 0.0440 BFGS: 14 16:03:52 -1233.637057 0.0515 BFGS: 15 16:03:53 -1233.638535 0.0586 BFGS: 16 16:03:54 -1233.639777 0.0649 BFGS: 17 16:03:55 -1233.640267 0.0667 BFGS: 18 16:03:56 -1233.640423 0.0663 BFGS: 19 16:03:57 -1233.640580 0.0655 BFGS: 20 16:03:57 -1233.640995 0.0639 BFGS: 21 16:03:57 -1233.641984 0.0611 BFGS: 22 16:03:58 -1233.643928 0.0575 BFGS: 23 16:03:59 -1233.646032 0.0548 BFGS: 24 16:04:01 -1233.648323 0.0547 BFGS: 25 16:04:02 -1233.650753 0.0576 BFGS: 26 16:04:03 -1233.653281 0.0593 BFGS: 27 16:04:04 -1233.655881 0.0603 BFGS: 28 16:04:05 -1233.658532 0.0609 BFGS: 29 16:04:07 -1233.661220 0.0611 BFGS: 30 16:04:08 -1233.663937 0.0615 BFGS: 31 16:04:09 -1233.666676 0.0634 BFGS: 32 16:04:11 -1233.669432 0.0651 BFGS: 33 16:04:12 -1233.672202 0.0666 BFGS: 34 16:04:14 -1233.674983 0.0680 BFGS: 35 16:04:15 -1233.677773 0.0693 BFGS: 36 16:04:17 -1233.680571 0.0704 BFGS: 37 16:04:19 -1233.683376 0.0715 BFGS: 38 16:04:20 -1233.686186 0.0726 BFGS: 39 16:04:22 -1233.689002 0.0735 BFGS: 40 16:04:24 -1233.691822 0.0744 BFGS: 41 16:04:25 -1233.694646 0.0752 BFGS: 42 16:04:27 -1233.697474 0.0760 BFGS: 43 16:04:28 -1233.700301 0.0768 BFGS: 44 16:04:30 -1233.703131 0.0774 BFGS: 45 16:04:31 -1233.705959 0.0780 BFGS: 46 16:04:33 -1233.708786 0.0785 BFGS: 47 16:04:34 -1233.711611 0.0790 BFGS: 48 16:04:35 -1233.714433 0.0795 BFGS: 49 16:04:37 -1233.717253 0.0799 BFGS: 50 16:04:38 -1233.720070 0.0803 BFGS: 51 16:04:40 -1233.722883 0.0806 BFGS: 52 16:04:42 -1233.725693 0.0810 BFGS: 53 16:04:43 -1233.728499 0.0813 BFGS: 54 16:04:44 -1233.731302 0.0815 BFGS: 55 16:04:46 -1233.734101 0.0818 BFGS: 56 16:04:47 -1233.736896 0.0820 BFGS: 57 16:04:48 -1233.739686 0.0822 BFGS: 58 16:04:50 -1233.742473 0.0824 BFGS: 59 16:04:51 -1233.745255 0.0826 BFGS: 60 16:04:52 -1233.748033 0.0828 BFGS: 61 16:04:53 -1233.750806 0.0829 BFGS: 62 16:04:54 -1233.753575 0.0830 BFGS: 63 16:04:54 -1233.756338 0.0831 BFGS: 64 16:04:56 -1233.759097 0.0832 BFGS: 65 16:04:57 -1233.761851 0.0833 BFGS: 66 16:04:58 -1233.764600 0.0834 BFGS: 67 16:04:59 -1233.767344 0.0834 BFGS: 68 16:05:01 -1233.770083 0.0835 BFGS: 69 16:05:02 -1233.772816 0.0835 BFGS: 70 16:05:04 -1233.775544 0.0835 BFGS: 71 16:05:05 -1233.778266 0.0835 BFGS: 72 16:05:07 -1233.780983 0.0835 BFGS: 73 16:05:08 -1233.783695 0.0835 BFGS: 74 16:05:09 -1233.786400 0.0835 BFGS: 75 16:05:11 -1233.789100 0.0834 BFGS: 76 16:05:12 -1233.791794 0.0834 BFGS: 77 16:05:14 -1233.794482 0.0833 BFGS: 78 16:05:15 -1233.797164 0.0833 BFGS: 79 16:05:17 -1233.799839 0.0832 BFGS: 80 16:05:18 -1233.802509 0.0831 BFGS: 81 16:05:19 -1233.805173 0.0830 BFGS: 82 16:05:20 -1233.807830 0.0830 BFGS: 83 16:05:21 -1233.810481 0.0829 BFGS: 84 16:05:22 -1233.813125 0.0828 BFGS: 85 16:05:24 -1233.815763 0.0826 BFGS: 86 16:05:25 -1233.818395 0.0825 BFGS: 87 16:05:27 -1233.821020 0.0824 BFGS: 88 16:05:28 -1233.823638 0.0823 BFGS: 89 16:05:29 -1233.826250 0.0822 BFGS: 90 16:05:31 -1233.828855 0.0820 BFGS: 91 16:05:32 -1233.831454 0.0819 BFGS: 92 16:05:33 -1233.834045 0.0817 BFGS: 93 16:05:34 -1233.836630 0.0816 BFGS: 94 16:05:36 -1233.839208 0.0814 BFGS: 95 16:05:36 -1233.841779 0.0813 BFGS: 96 16:05:38 -1233.844344 0.0811 BFGS: 97 16:05:39 -1233.846901 0.0809 BFGS: 98 16:05:41 -1233.849451 0.0808 BFGS: 99 16:05:42 -1233.851995 0.0806 BFGS: 100 16:05:43 -1233.854532 0.0804 BFGS: 101 16:05:45 -1233.857061 0.0803 BFGS: 102 16:05:46 -1233.859584 0.0801 BFGS: 103 16:05:47 -1233.862099 0.0799 BFGS: 104 16:05:49 -1233.864608 0.0797 BFGS: 105 16:05:49 -1233.867110 0.0795 BFGS: 106 16:05:51 -1233.869604 0.0793 BFGS: 107 16:05:53 -1233.872092 0.0791 BFGS: 108 16:05:54 -1233.874572 0.0790 BFGS: 109 16:05:55 -1233.877046 0.0788 BFGS: 110 16:05:56 -1233.879513 0.0786 BFGS: 111 16:05:57 -1233.881972 0.0784 BFGS: 112 16:05:58 -1233.884425 0.0782 BFGS: 113 16:05:59 -1233.886871 0.0780 BFGS: 114 16:06:00 -1233.889309 0.0778 BFGS: 115 16:06:02 -1233.891741 0.0776 BFGS: 116 16:06:03 -1233.894166 0.0774 BFGS: 117 16:06:04 -1233.896584 0.0772 BFGS: 118 16:06:05 -1233.898995 0.0770 BFGS: 119 16:06:07 -1233.901400 0.0768 BFGS: 120 16:06:07 -1233.903797 0.0766 BFGS: 121 16:06:08 -1233.906188 0.0764 BFGS: 122 16:06:10 -1233.908572 0.0762 BFGS: 123 16:06:11 -1233.910949 0.0760 BFGS: 124 16:06:13 -1233.913320 0.0758 BFGS: 125 16:06:14 -1233.915684 0.0756 BFGS: 126 16:06:15 -1233.918041 0.0754 BFGS: 127 16:06:15 -1233.920392 0.0752 BFGS: 128 16:06:16 -1233.922736 0.0750 BFGS: 129 16:06:17 -1233.925074 0.0748 BFGS: 130 16:06:18 -1233.927405 0.0746 BFGS: 131 16:06:19 -1233.929730 0.0743 BFGS: 132 16:06:20 -1233.932049 0.0741 BFGS: 133 16:06:21 -1233.934361 0.0739 BFGS: 134 16:06:22 -1233.936667 0.0737 BFGS: 135 16:06:24 -1233.938967 0.0736 BFGS: 136 16:06:25 -1233.941260 0.0734 BFGS: 137 16:06:26 -1233.943548 0.0732 BFGS: 138 16:06:27 -1233.945829 0.0730 BFGS: 139 16:06:29 -1233.948104 0.0728 BFGS: 140 16:06:30 -1233.950374 0.0726 BFGS: 141 16:06:31 -1233.952637 0.0724 BFGS: 142 16:06:33 -1233.954895 0.0722 BFGS: 143 16:06:35 -1233.957146 0.0720 BFGS: 144 16:06:36 -1233.959392 0.0718 BFGS: 145 16:06:37 -1233.961632 0.0716 BFGS: 146 16:06:38 -1233.963867 0.0714 BFGS: 147 16:06:39 -1233.966096 0.0712 BFGS: 148 16:06:41 -1233.968319 0.0710 BFGS: 149 16:06:42 -1233.970537 0.0709 BFGS: 150 16:06:43 -1233.972750 0.0707 BFGS: 151 16:06:44 -1233.974957 0.0705 BFGS: 152 16:06:45 -1233.977159 0.0703 BFGS: 153 16:06:46 -1233.979355 0.0701 BFGS: 154 16:06:48 -1233.981546 0.0699 BFGS: 155 16:06:49 -1233.983732 0.0698 BFGS: 156 16:06:50 -1233.985913 0.0696 BFGS: 157 16:06:51 -1233.988089 0.0694 BFGS: 158 16:06:51 -1233.990260 0.0692 BFGS: 159 16:06:53 -1233.992426 0.0691 BFGS: 160 16:06:54 -1233.994586 0.0689 BFGS: 161 16:06:55 -1233.996742 0.0687 BFGS: 162 16:06:56 -1233.998894 0.0685 BFGS: 163 16:06:58 -1234.001040 0.0684 BFGS: 164 16:06:59 -1234.003181 0.0682 BFGS: 165 16:07:00 -1234.005318 0.0680 BFGS: 166 16:07:01 -1234.007450 0.0678 BFGS: 167 16:07:03 -1234.009577 0.0677 BFGS: 168 16:07:04 -1234.011700 0.0675 BFGS: 169 16:07:05 -1234.013818 0.0673 BFGS: 170 16:07:06 -1234.015930 0.0672 BFGS: 171 16:07:07 -1234.018034 0.0670 BFGS: 172 16:07:08 -1234.020134 0.0668 BFGS: 173 16:07:09 -1234.022227 0.0665 BFGS: 174 16:07:10 -1234.024311 0.0662 BFGS: 175 16:07:12 -1234.026386 0.0660 BFGS: 176 16:07:13 -1234.028452 0.0657 BFGS: 177 16:07:14 -1234.030508 0.0654 BFGS: 178 16:07:15 -1234.032554 0.0650 BFGS: 179 16:07:17 -1234.034589 0.0647 BFGS: 180 16:07:18 -1234.036614 0.0644 BFGS: 181 16:07:19 -1234.038629 0.0641 BFGS: 182 16:07:20 -1234.040632 0.0637 BFGS: 183 16:07:21 -1234.042625 0.0634 BFGS: 184 16:07:22 -1234.044608 0.0631 BFGS: 185 16:07:23 -1234.046579 0.0627 BFGS: 186 16:07:24 -1234.048540 0.0624 BFGS: 187 16:07:26 -1234.050490 0.0620 BFGS: 188 16:07:27 -1234.052430 0.0617 BFGS: 189 16:07:28 -1234.054358 0.0613 BFGS: 190 16:07:29 -1234.056276 0.0610 BFGS: 191 16:07:30 -1234.058183 0.0606 BFGS: 192 16:07:31 -1234.060080 0.0603 BFGS: 193 16:07:32 -1234.061965 0.0599 BFGS: 194 16:07:34 -1234.063841 0.0595 BFGS: 195 16:07:35 -1234.065705 0.0592 BFGS: 196 16:07:36 -1234.067559 0.0588 BFGS: 197 16:07:37 -1234.069403 0.0585 BFGS: 198 16:07:38 -1234.071236 0.0581 BFGS: 199 16:07:40 -1234.073059 0.0577 BFGS: 200 16:07:41 -1234.074871 0.0574 BFGS: 201 16:07:42 -1234.076673 0.0570 BFGS: 202 16:07:44 -1234.078465 0.0566 BFGS: 203 16:07:45 -1234.080247 0.0563 BFGS: 204 16:07:46 -1234.082019 0.0559 BFGS: 205 16:07:47 -1234.083781 0.0556 BFGS: 206 16:07:48 -1234.085533 0.0552 BFGS: 207 16:07:49 -1234.087275 0.0549 BFGS: 208 16:07:51 -1234.089007 0.0545 BFGS: 209 16:07:52 -1234.090730 0.0542 BFGS: 210 16:07:52 -1234.092443 0.0538 BFGS: 211 16:07:54 -1234.094146 0.0535 BFGS: 212 16:07:55 -1234.095840 0.0531 BFGS: 213 16:07:56 -1234.097525 0.0528 BFGS: 214 16:07:56 -1234.099201 0.0524 BFGS: 215 16:07:57 -1234.100868 0.0521 BFGS: 216 16:07:59 -1234.102525 0.0517 BFGS: 217 16:08:00 -1234.104174 0.0514 BFGS: 218 16:08:01 -1234.105813 0.0510 BFGS: 219 16:08:03 -1234.107444 0.0507 BFGS: 220 16:08:04 -1234.109067 0.0504 BFGS: 221 16:08:05 -1234.110681 0.0501 BFGS: 222 16:08:06 -1234.112286 0.0505 BFGS: 223 16:08:07 -1234.113883 0.0509 BFGS: 224 16:08:07 -1234.115472 0.0514 BFGS: 225 16:08:08 -1234.117053 0.0518 BFGS: 226 16:08:10 -1234.118625 0.0522 BFGS: 227 16:08:11 -1234.120190 0.0527 BFGS: 228 16:08:12 -1234.121747 0.0531 BFGS: 229 16:08:13 -1234.123296 0.0535 BFGS: 230 16:08:13 -1234.124837 0.0540 BFGS: 231 16:08:15 -1234.126371 0.0544 BFGS: 232 16:08:16 -1234.127898 0.0548 BFGS: 233 16:08:17 -1234.129417 0.0552 BFGS: 234 16:08:18 -1234.130929 0.0557 BFGS: 235 16:08:19 -1234.132434 0.0561 BFGS: 236 16:08:20 -1234.133932 0.0565 BFGS: 237 16:08:22 -1234.135423 0.0569 BFGS: 238 16:08:23 -1234.136907 0.0574 BFGS: 239 16:08:24 -1234.138384 0.0578 BFGS: 240 16:08:25 -1234.139855 0.0582 BFGS: 241 16:08:26 -1234.141319 0.0586 BFGS: 242 16:08:28 -1234.142777 0.0590 BFGS: 243 16:08:29 -1234.144224 0.0594 BFGS: 244 16:08:30 -1234.145663 0.0598 BFGS: 245 16:08:32 -1234.147093 0.0602 BFGS: 246 16:08:33 -1234.148513 0.0606 BFGS: 247 16:08:34 -1234.149923 0.0609 BFGS: 248 16:08:35 -1234.151324 0.0613 BFGS: 249 16:08:37 -1234.152715 0.0617 BFGS: 250 16:08:37 -1234.154095 0.0621 BFGS: 251 16:08:38 -1234.155466 0.0625 BFGS: 252 16:08:39 -1234.156826 0.0629 BFGS: 253 16:08:40 -1234.158176 0.0633 BFGS: 254 16:08:41 -1234.159517 0.0636 BFGS: 255 16:08:42 -1234.160847 0.0640 BFGS: 256 16:08:43 -1234.162168 0.0644 BFGS: 257 16:08:43 -1234.163478 0.0648 BFGS: 258 16:08:44 -1234.164779 0.0652 BFGS: 259 16:08:44 -1234.166071 0.0656 BFGS: 260 16:08:45 -1234.167352 0.0660 BFGS: 261 16:08:45 -1234.168624 0.0664 BFGS: 262 16:08:45 -1234.169887 0.0667 BFGS: 263 16:08:46 -1234.171141 0.0671 BFGS: 264 16:08:47 -1234.172385 0.0675 BFGS: 265 16:08:48 -1234.173620 0.0679 BFGS: 266 16:08:48 -1234.174846 0.0683 BFGS: 267 16:08:49 -1234.176064 0.0687 BFGS: 268 16:08:50 -1234.177272 0.0690 BFGS: 269 16:08:51 -1234.178472 0.0694 BFGS: 270 16:08:51 -1234.179664 0.0698 BFGS: 271 16:08:52 -1234.180846 0.0702 BFGS: 272 16:08:52 -1234.182021 0.0705 BFGS: 273 16:08:53 -1234.183187 0.0709 BFGS: 274 16:08:54 -1234.184345 0.0713 BFGS: 275 16:08:55 -1234.185495 0.0717 BFGS: 276 16:08:56 -1234.186637 0.0720 BFGS: 277 16:08:58 -1234.187771 0.0724 BFGS: 278 16:08:58 -1234.188897 0.0728 BFGS: 279 16:09:00 -1234.190016 0.0731 BFGS: 280 16:09:01 -1234.191127 0.0735 BFGS: 281 16:09:02 -1234.192230 0.0738 BFGS: 282 16:09:03 -1234.193326 0.0742 BFGS: 283 16:09:04 -1234.194415 0.0745 BFGS: 284 16:09:05 -1234.195496 0.0749 BFGS: 285 16:09:06 -1234.196570 0.0752 BFGS: 286 16:09:07 -1234.197637 0.0756 BFGS: 287 16:09:07 -1234.198697 0.0759 BFGS: 288 16:09:07 -1234.199749 0.0763 BFGS: 289 16:09:08 -1234.200795 0.0766 BFGS: 290 16:09:08 -1234.201834 0.0769 BFGS: 291 16:09:09 -1234.202866 0.0773 BFGS: 292 16:09:09 -1234.203891 0.0776 BFGS: 293 16:09:09 -1234.204910 0.0779 BFGS: 294 16:09:09 -1234.205922 0.0783 BFGS: 295 16:09:09 -1234.206927 0.0786 BFGS: 296 16:09:10 -1234.207925 0.0789 BFGS: 297 16:09:11 -1234.208917 0.0792 BFGS: 298 16:09:12 -1234.209901 0.0795 BFGS: 299 16:09:13 -1234.210876 0.0798 BFGS: 300 16:09:14 -1234.211843 0.0801 BFGS: 301 16:09:15 -1234.212802 0.0804 BFGS: 302 16:09:16 -1234.213752 0.0807 BFGS: 303 16:09:17 -1234.214693 0.0810 BFGS: 304 16:09:18 -1234.215625 0.0812 BFGS: 305 16:09:19 -1234.216548 0.0815 BFGS: 306 16:09:20 -1234.217463 0.0818 BFGS: 307 16:09:21 -1234.218370 0.0821 BFGS: 308 16:09:22 -1234.219268 0.0824 BFGS: 309 16:09:24 -1234.220158 0.0827 BFGS: 310 16:09:25 -1234.221039 0.0829 BFGS: 311 16:09:26 -1234.221913 0.0832 BFGS: 312 16:09:27 -1234.222779 0.0835 BFGS: 313 16:09:28 -1234.223637 0.0838 BFGS: 314 16:09:28 -1234.224488 0.0841 BFGS: 315 16:09:29 -1234.225331 0.0843 BFGS: 316 16:09:29 -1234.226167 0.0846 BFGS: 317 16:09:29 -1234.226996 0.0849 BFGS: 318 16:09:30 -1234.227818 0.0852 BFGS: 319 16:09:30 -1234.228633 0.0855 BFGS: 320 16:09:31 -1234.229441 0.0857 BFGS: 321 16:09:32 -1234.230243 0.0860 BFGS: 322 16:09:33 -1234.231039 0.0863 BFGS: 323 16:09:34 -1234.231828 0.0866 BFGS: 324 16:09:34 -1234.232612 0.0868 BFGS: 325 16:09:34 -1234.233389 0.0871 BFGS: 326 16:09:35 -1234.234161 0.0874 BFGS: 327 16:09:35 -1234.234926 0.0876 BFGS: 328 16:09:35 -1234.235687 0.0879 BFGS: 329 16:09:36 -1234.236442 0.0881 BFGS: 330 16:09:37 -1234.237191 0.0884 BFGS: 331 16:09:37 -1234.237936 0.0887 BFGS: 332 16:09:38 -1234.238675 0.0889 BFGS: 333 16:09:39 -1234.239409 0.0892 BFGS: 334 16:09:40 -1234.240138 0.0894 BFGS: 335 16:09:41 -1234.240863 0.0897 BFGS: 336 16:09:42 -1234.241583 0.0899 BFGS: 337 16:09:42 -1234.242299 0.0902 BFGS: 338 16:09:43 -1234.243009 0.0904 BFGS: 339 16:09:44 -1234.243716 0.0906 BFGS: 340 16:09:44 -1234.244418 0.0909 BFGS: 341 16:09:45 -1234.245116 0.0911 BFGS: 342 16:09:46 -1234.245810 0.0914 BFGS: 343 16:09:47 -1234.246500 0.0916 BFGS: 344 16:09:47 -1234.247185 0.0918 BFGS: 345 16:09:48 -1234.247867 0.0920 BFGS: 346 16:09:49 -1234.248545 0.0923 BFGS: 347 16:09:50 -1234.249219 0.0925 BFGS: 348 16:09:50 -1234.249890 0.0927 BFGS: 349 16:09:51 -1234.250557 0.0929 BFGS: 350 16:09:51 -1234.251220 0.0931 BFGS: 351 16:09:51 -1234.251879 0.0933 BFGS: 352 16:09:51 -1234.252535 0.0935 BFGS: 353 16:09:52 -1234.253188 0.0937 BFGS: 354 16:09:53 -1234.253837 0.0939 BFGS: 355 16:09:53 -1234.254483 0.0941 BFGS: 356 16:09:54 -1234.255125 0.0943 BFGS: 357 16:09:55 -1234.255765 0.0945 BFGS: 358 16:09:56 -1234.256401 0.0947 BFGS: 359 16:09:57 -1234.257034 0.0949 BFGS: 360 16:09:58 -1234.257664 0.0951 BFGS: 361 16:09:59 -1234.258291 0.0953 BFGS: 362 16:09:59 -1234.258915 0.0954 BFGS: 363 16:10:00 -1234.259537 0.0956 BFGS: 364 16:10:00 -1234.260155 0.0958 BFGS: 365 16:10:01 -1234.260772 0.0959 BFGS: 366 16:10:02 -1234.261386 0.0961 BFGS: 367 16:10:02 -1234.261997 0.0962 BFGS: 368 16:10:03 -1234.262607 0.0964 BFGS: 369 16:10:03 -1234.263214 0.0965 BFGS: 370 16:10:04 -1234.263820 0.0967 BFGS: 371 16:10:05 -1234.264425 0.0968 BFGS: 372 16:10:05 -1234.265028 0.0969 BFGS: 373 16:10:06 -1234.265631 0.0971 BFGS: 374 16:10:06 -1234.266233 0.0972 BFGS: 375 16:10:07 -1234.266835 0.0973 BFGS: 376 16:10:08 -1234.267438 0.0974 BFGS: 377 16:10:08 -1234.268041 0.0976 BFGS: 378 16:10:09 -1234.268645 0.0977 BFGS: 379 16:10:10 -1234.269250 0.0978 BFGS: 380 16:10:11 -1234.269856 0.0979 BFGS: 381 16:10:11 -1234.270465 0.0980 BFGS: 382 16:10:12 -1234.271076 0.0981 BFGS: 383 16:10:13 -1234.271689 0.0982 BFGS: 384 16:10:13 -1234.272306 0.0982 BFGS: 385 16:10:14 -1234.272927 0.0983 BFGS: 386 16:10:14 -1234.273553 0.0984 BFGS: 387 16:10:14 -1234.274184 0.0985 BFGS: 388 16:10:15 -1234.274820 0.0985 BFGS: 389 16:10:15 -1234.275462 0.0986 BFGS: 390 16:10:15 -1234.276111 0.0987 BFGS: 391 16:10:15 -1234.276767 0.0987 BFGS: 392 16:10:16 -1234.277431 0.0987 BFGS: 393 16:10:16 -1234.278103 0.0988 BFGS: 394 16:10:16 -1234.278784 0.0988 BFGS: 395 16:10:17 -1234.279475 0.0988 BFGS: 396 16:10:17 -1234.280177 0.0989 BFGS: 397 16:10:18 -1234.280890 0.0989 BFGS: 398 16:10:19 -1234.281615 0.0989 BFGS: 399 16:10:19 -1234.282353 0.0989 BFGS: 400 16:10:20 -1234.283104 0.0989 BFGS: 401 16:10:21 -1234.283870 0.0988 BFGS: 402 16:10:21 -1234.284652 0.0988 BFGS: 403 16:10:22 -1234.285450 0.0988 BFGS: 404 16:10:23 -1234.286265 0.0987 BFGS: 405 16:10:23 -1234.287099 0.0987 BFGS: 406 16:10:24 -1234.287953 0.0986 BFGS: 407 16:10:25 -1234.288828 0.0985 BFGS: 408 16:10:26 -1234.289726 0.0984 BFGS: 409 16:10:27 -1234.290647 0.0983 BFGS: 410 16:10:28 -1234.291594 0.0982 BFGS: 411 16:10:29 -1234.292567 0.0980 BFGS: 412 16:10:30 -1234.293569 0.0979 BFGS: 413 16:10:30 -1234.294602 0.0977 BFGS: 414 16:10:31 -1234.295667 0.0976 BFGS: 415 16:10:32 -1234.296767 0.0974 BFGS: 416 16:10:32 -1234.297904 0.0971 BFGS: 417 16:10:33 -1234.299081 0.0969 BFGS: 418 16:10:33 -1234.300301 0.0966 BFGS: 419 16:10:34 -1234.301566 0.0964 BFGS: 420 16:10:35 -1234.302880 0.0961 BFGS: 421 16:10:36 -1234.304248 0.0957 BFGS: 422 16:10:37 -1234.305672 0.0954 BFGS: 423 16:10:37 -1234.307159 0.0950 BFGS: 424 16:10:38 -1234.308712 0.0945 BFGS: 425 16:10:39 -1234.310340 0.0941 BFGS: 426 16:10:40 -1234.312047 0.0936 BFGS: 427 16:10:41 -1234.313843 0.0930 BFGS: 428 16:10:42 -1234.315736 0.0924 BFGS: 429 16:10:43 -1234.317736 0.0918 BFGS: 430 16:10:43 -1234.319857 0.0911 BFGS: 431 16:10:43 -1234.322113 0.0903 BFGS: 432 16:10:44 -1234.324523 0.0894 BFGS: 433 16:10:44 -1234.327108 0.0885 BFGS: 434 16:10:44 -1234.329891 0.0874 BFGS: 435 16:10:45 -1234.332903 0.0862 BFGS: 436 16:10:45 -1234.336178 0.0849 BFGS: 437 16:10:45 -1234.339767 0.0833 BFGS: 438 16:10:45 -1234.343733 0.0816 BFGS: 439 16:10:46 -1234.348172 0.0795 BFGS: 440 16:10:46 -1234.353082 0.0771 BFGS: 441 16:10:47 -1234.357721 0.0747 BFGS: 442 16:10:47 -1234.362134 0.0723 BFGS: 443 16:10:47 -1234.366358 0.0699 BFGS: 444 16:10:48 -1234.370426 0.0674 BFGS: 445 16:10:48 -1234.374367 0.0650 BFGS: 446 16:10:49 -1234.378205 0.0626 BFGS: 447 16:10:49 -1234.381961 0.0602 BFGS: 448 16:10:50 -1234.385651 0.0604 BFGS: 449 16:10:50 -1234.389287 0.0608 BFGS: 450 16:10:51 -1234.392879 0.0610 BFGS: 451 16:10:51 -1234.396434 0.0610 BFGS: 452 16:10:51 -1234.399676 0.0608 BFGS: 453 16:10:51 -1234.402538 0.0605 BFGS: 454 16:10:52 -1234.405125 0.0601 BFGS: 455 16:10:53 -1234.407501 0.0596 BFGS: 456 16:10:53 -1234.409713 0.0590 BFGS: 457 16:10:54 -1234.411793 0.0584 BFGS: 458 16:10:54 -1234.413764 0.0577 BFGS: 459 16:10:55 -1234.415642 0.0569 BFGS: 460 16:10:55 -1234.417441 0.0561 BFGS: 461 16:10:56 -1234.419170 0.0553 BFGS: 462 16:10:56 -1234.420837 0.0544 BFGS: 463 16:10:56 -1234.422448 0.0535 BFGS: 464 16:10:57 -1234.424006 0.0525 BFGS: 465 16:10:57 -1234.425517 0.0515 BFGS: 466 16:10:57 -1234.426982 0.0504 BFGS: 467 16:10:58 -1234.428404 0.0494 BFGS: 468 16:10:59 -1234.429785 0.0482 BFGS: 469 16:11:00 -1234.431125 0.0471 BFGS: 470 16:11:01 -1234.432426 0.0459 BFGS: 471 16:11:01 -1234.433689 0.0447 BFGS: 472 16:11:02 -1234.434913 0.0435 BFGS: 473 16:11:02 -1234.436100 0.0422 BFGS: 474 16:11:02 -1234.437248 0.0409 BFGS: 475 16:11:03 -1234.438359 0.0395 BFGS: 476 16:11:04 -1234.439432 0.0382 BFGS: 477 16:11:05 -1234.440467 0.0368 BFGS: 478 16:11:06 -1234.441462 0.0353 BFGS: 479 16:11:06 -1234.442419 0.0339 BFGS: 480 16:11:07 -1234.443335 0.0324 BFGS: 481 16:11:07 -1234.444211 0.0309 BFGS: 482 16:11:07 -1234.445045 0.0293 BFGS: 483 16:11:08 -1234.445837 0.0277 BFGS: 484 16:11:08 -1234.446586 0.0261 BFGS: 485 16:11:08 -1234.447290 0.0244 BFGS: 486 16:11:09 -1234.447949 0.0227 BFGS: 487 16:11:09 -1234.448562 0.0209 BFGS: 488 16:11:10 -1234.449126 0.0191 BFGS: 489 16:11:10 -1234.449641 0.0173 BFGS: 490 16:11:11 -1234.450106 0.0154 BFGS: 491 16:11:11 -1234.450518 0.0135 BFGS: 492 16:11:12 -1234.450876 0.0115 BFGS: 493 16:11:12 -1234.451177 0.0095 BFGS: 494 16:11:13 -1234.451420 0.0074 BFGS: 495 16:11:14 -1234.451600 0.0052 BFGS: 496 16:11:14 -1234.451712 0.0037 BFGS: 497 16:11:15 -1234.451750 0.0029 BFGS: 498 16:11:16 -1234.451776 0.0023 BFGS: 499 16:11:16 -1234.451840 0.0011 BFGS: 500 16:11:17 -1234.451876 0.0006 BFGS: 501 16:11:17 -1234.451890 0.0007 BFGS: 502 16:11:17 -1234.451893 0.0007 BFGS: 503 16:11:18 -1234.451896 0.0006 BFGS: 504 16:11:18 -1234.451899 0.0005 BFGS: 505 16:11:18 -1234.451900 0.0003 BFGS: 506 16:11:18 -1234.451900 0.0001 BFGS: 507 16:11:19 -1234.451900 0.0001 BFGS: 508 16:11:19 -1234.451900 0.0001 BFGS: 509 16:11:20 -1234.451900 0.0000 BFGS: 510 16:11:20 -1234.451900 0.0000 BFGS: 511 16:11:21 -1234.451900 0.0000 BFGS: 512 16:11:22 -1234.451900 0.0000 BFGS: 513 16:11:22 -1234.451900 0.0000 BFGS: 514 16:11:23 -1234.451900 0.0000 BFGS: 515 16:11:23 -1234.451900 0.0000 BFGS: 516 16:11:24 -1234.451900 0.0000 BFGS: 517 16:11:25 -1234.451900 0.0000 BFGS: 518 16:11:25 -1234.451900 0.0000 BFGS: 519 16:11:26 -1234.451900 0.0000 Minimization converged after 519 steps. Maximum force component: 6.198129981569538e-09 eV/Angstrom Maximum stress component: 1.424843742404485e-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([[9.251338225633939, 1.0537519577116025e-18, -8.528123675166426e-35], [-4.625669112816969, 8.011893922400994, -1.7057589488705564e-34], [-2.22769258195219e-34, -6.408984371810992e-34, 23.549149916332844]]) forces = [[ 1.15681338e-09 -6.67886515e-10 5.63286093e-10] [-1.34661051e-25 1.33577303e-09 5.63286093e-10] [-1.15681338e-09 -6.67886515e-10 5.63286093e-10] [-1.15681338e-09 6.67886515e-10 -5.63286093e-10] [ 1.15681338e-09 6.67886515e-10 -5.63286093e-10] [-1.04480437e-25 -1.33577303e-09 -5.63286093e-10] [ 1.15681338e-09 -6.67886515e-10 5.63286093e-10] [ 2.24051181e-25 1.33577303e-09 5.63286093e-10] [-1.15681338e-09 -6.67886515e-10 5.63286093e-10] [-1.15681338e-09 6.67886515e-10 -5.63286093e-10] [ 1.15681338e-09 6.67886515e-10 -5.63286093e-10] [ 1.50903072e-26 -1.33577303e-09 -5.63286093e-10] [ 1.15681338e-09 -6.67886515e-10 5.63286093e-10] [ 2.40224348e-25 1.33577303e-09 5.63286093e-10] [-1.15681338e-09 -6.67886515e-10 5.63286093e-10] [-1.15681338e-09 6.67886515e-10 -5.63286093e-10] [ 1.15681338e-09 6.67886515e-10 -5.63286093e-10] [-1.36826772e-25 -1.33577303e-09 -5.63286093e-10] [ 5.41375131e-10 -3.12563078e-10 -1.46030650e-09] [-1.83423864e-25 6.25126155e-10 -1.46030650e-09] [-5.41375131e-10 -3.12563078e-10 -1.46030650e-09] [-5.41375131e-10 3.12563078e-10 1.46030650e-09] [ 5.41375131e-10 3.12563078e-10 1.46030650e-09] [ 8.00262872e-26 -6.25126155e-10 1.46030650e-09] [ 5.41375131e-10 -3.12563078e-10 -1.46030650e-09] [-1.39811659e-25 6.25126155e-10 -1.46030650e-09] [-5.41375131e-10 -3.12563078e-10 -1.46030650e-09] [-5.41375131e-10 3.12563078e-10 1.46030650e-09] [ 5.41375131e-10 3.12563078e-10 1.46030650e-09] [ 1.31725076e-25 -6.25126155e-10 1.46030650e-09] [ 5.41375131e-10 -3.12563078e-10 -1.46030650e-09] [ 8.31566614e-26 6.25126155e-10 -1.46030650e-09] [-5.41375131e-10 -3.12563078e-10 -1.46030650e-09] [-5.41375131e-10 3.12563078e-10 1.46030650e-09] [ 5.41375131e-10 3.12563078e-10 1.46030650e-09] [-1.42942033e-25 -6.25126155e-10 1.46030650e-09] [-2.66802431e-09 -4.44275013e-09 3.13262933e-09] [ 5.18154663e-09 -8.92017662e-11 3.13262933e-09] [-2.51352232e-09 4.53195190e-09 3.13262933e-09] [-2.51352232e-09 -4.53195190e-09 -3.13262933e-09] [-2.66802431e-09 4.44275013e-09 -3.13262933e-09] [ 5.18154663e-09 8.92017662e-11 -3.13262933e-09] [-2.66802431e-09 -4.44275013e-09 3.13262933e-09] [ 5.18154663e-09 -8.92017662e-11 3.13262933e-09] [-2.51352232e-09 4.53195190e-09 3.13262933e-09] [-2.51352232e-09 -4.53195190e-09 -3.13262933e-09] [-2.66802431e-09 4.44275013e-09 -3.13262933e-09] [ 5.18154663e-09 8.92017662e-11 -3.13262933e-09] [-2.66802431e-09 -4.44275013e-09 3.13262933e-09] [ 5.18154663e-09 -8.92017662e-11 3.13262933e-09] [-2.51352232e-09 4.53195190e-09 3.13262933e-09] [-2.51352232e-09 -4.53195190e-09 -3.13262933e-09] [-2.66802431e-09 4.44275013e-09 -3.13262933e-09] [ 5.18154663e-09 8.92017662e-11 -3.13262933e-09] [ 2.66802431e-09 4.44275013e-09 -3.13262933e-09] [-5.18154663e-09 8.92017662e-11 -3.13262933e-09] [ 2.51352232e-09 -4.53195190e-09 -3.13262933e-09] [ 2.51352232e-09 4.53195190e-09 3.13262933e-09] [ 2.66802431e-09 -4.44275013e-09 3.13262933e-09] [-5.18154663e-09 -8.92017662e-11 3.13262933e-09] [ 2.66802431e-09 4.44275013e-09 -3.13262933e-09] [-5.18154663e-09 8.92017662e-11 -3.13262933e-09] [ 2.51352232e-09 -4.53195190e-09 -3.13262933e-09] [ 2.51352232e-09 4.53195190e-09 3.13262933e-09] [ 2.66802431e-09 -4.44275013e-09 3.13262933e-09] [-5.18154663e-09 -8.92017662e-11 3.13262933e-09] [ 2.66802431e-09 4.44275013e-09 -3.13262933e-09] [-5.18154663e-09 8.92017662e-11 -3.13262933e-09] [ 2.51352232e-09 -4.53195190e-09 -3.13262933e-09] [ 2.51352232e-09 4.53195190e-09 3.13262933e-09] [ 2.66802431e-09 -4.44275013e-09 3.13262933e-09] [-5.18154663e-09 -8.92017662e-11 3.13262933e-09] [ 1.93229347e-10 -3.63379175e-09 -3.40804114e-09] [ 3.05034130e-09 1.98423740e-09 -3.40804114e-09] [-3.24357064e-09 1.64955435e-09 -3.40804114e-09] [-3.24357064e-09 -1.64955435e-09 3.40804114e-09] [ 1.93229347e-10 3.63379175e-09 3.40804114e-09] [ 3.05034130e-09 -1.98423740e-09 3.40804114e-09] [ 1.93229347e-10 -3.63379175e-09 -3.40804114e-09] [ 3.05034130e-09 1.98423740e-09 -3.40804114e-09] [-3.24357064e-09 1.64955435e-09 -3.40804114e-09] [-3.24357064e-09 -1.64955435e-09 3.40804114e-09] [ 1.93229347e-10 3.63379175e-09 3.40804114e-09] [ 3.05034130e-09 -1.98423740e-09 3.40804114e-09] [ 1.93229347e-10 -3.63379175e-09 -3.40804114e-09] [ 3.05034130e-09 1.98423740e-09 -3.40804114e-09] [-3.24357064e-09 1.64955435e-09 -3.40804114e-09] [-3.24357064e-09 -1.64955435e-09 3.40804114e-09] [ 1.93229347e-10 3.63379175e-09 3.40804114e-09] [ 3.05034130e-09 -1.98423740e-09 3.40804114e-09] [-1.93229347e-10 3.63379175e-09 3.40804114e-09] [-3.05034130e-09 -1.98423740e-09 3.40804114e-09] [ 3.24357064e-09 -1.64955435e-09 3.40804114e-09] [ 3.24357064e-09 1.64955435e-09 -3.40804114e-09] [-1.93229347e-10 -3.63379175e-09 -3.40804114e-09] [-3.05034130e-09 1.98423740e-09 -3.40804114e-09] [-1.93229347e-10 3.63379175e-09 3.40804114e-09] [-3.05034130e-09 -1.98423740e-09 3.40804114e-09] [ 3.24357064e-09 -1.64955435e-09 3.40804114e-09] [ 3.24357064e-09 1.64955435e-09 -3.40804114e-09] [-1.93229347e-10 -3.63379175e-09 -3.40804114e-09] [-3.05034130e-09 1.98423740e-09 -3.40804114e-09] [-1.93229347e-10 3.63379175e-09 3.40804114e-09] [-3.05034130e-09 -1.98423740e-09 3.40804114e-09] [ 3.24357064e-09 -1.64955435e-09 3.40804114e-09] [ 3.24357064e-09 1.64955435e-09 -3.40804114e-09] [-1.93229347e-10 -3.63379175e-09 -3.40804114e-09] [-3.05034130e-09 1.98423740e-09 -3.40804114e-09] [-5.37591632e-10 6.19812998e-09 3.46004285e-09] [-5.09894220e-09 -3.56463300e-09 3.46004285e-09] [ 5.63653384e-09 -2.63349698e-09 3.46004285e-09] [ 5.63653384e-09 2.63349698e-09 -3.46004285e-09] [-5.37591632e-10 -6.19812998e-09 -3.46004285e-09] [-5.09894220e-09 3.56463300e-09 -3.46004285e-09] [-5.37591632e-10 6.19812998e-09 3.46004285e-09] [-5.09894220e-09 -3.56463300e-09 3.46004285e-09] [ 5.63653384e-09 -2.63349698e-09 3.46004285e-09] [ 5.63653384e-09 2.63349698e-09 -3.46004285e-09] [-5.37591632e-10 -6.19812998e-09 -3.46004285e-09] [-5.09894220e-09 3.56463300e-09 -3.46004285e-09] [-5.37591632e-10 6.19812998e-09 3.46004285e-09] [-5.09894220e-09 -3.56463300e-09 3.46004285e-09] [ 5.63653384e-09 -2.63349698e-09 3.46004285e-09] [ 5.63653384e-09 2.63349698e-09 -3.46004285e-09] [-5.37591632e-10 -6.19812998e-09 -3.46004285e-09] [-5.09894220e-09 3.56463300e-09 -3.46004285e-09] [ 5.37591632e-10 -6.19812998e-09 -3.46004285e-09] [ 5.09894220e-09 3.56463300e-09 -3.46004285e-09] [-5.63653384e-09 2.63349698e-09 -3.46004285e-09] [-5.63653384e-09 -2.63349698e-09 3.46004285e-09] [ 5.37591632e-10 6.19812998e-09 3.46004285e-09] [ 5.09894220e-09 -3.56463300e-09 3.46004285e-09] [ 5.37591632e-10 -6.19812998e-09 -3.46004285e-09] [ 5.09894220e-09 3.56463300e-09 -3.46004285e-09] [-5.63653384e-09 2.63349698e-09 -3.46004285e-09] [-5.63653384e-09 -2.63349698e-09 3.46004285e-09] [ 5.37591632e-10 6.19812998e-09 3.46004285e-09] [ 5.09894220e-09 -3.56463300e-09 3.46004285e-09] [ 5.37591632e-10 -6.19812998e-09 -3.46004285e-09] [ 5.09894220e-09 3.56463300e-09 -3.46004285e-09] [-5.63653384e-09 2.63349698e-09 -3.46004285e-09] [-5.63653384e-09 -2.63349698e-09 3.46004285e-09] [ 5.37591632e-10 6.19812998e-09 3.46004285e-09] [ 5.09894220e-09 -3.56463300e-09 3.46004285e-09] [-1.36553962e-10 2.34385618e-09 9.03049319e-10] [-1.96156201e-09 -1.29018729e-09 9.03049319e-10] [ 2.09811597e-09 -1.05366889e-09 9.03049319e-10] [ 2.09811597e-09 1.05366889e-09 -9.03049319e-10] [-1.36553962e-10 -2.34385618e-09 -9.03049319e-10] [-1.96156201e-09 1.29018729e-09 -9.03049319e-10] [-1.36553962e-10 2.34385618e-09 9.03049319e-10] [-1.96156201e-09 -1.29018729e-09 9.03049319e-10] [ 2.09811597e-09 -1.05366889e-09 9.03049319e-10] [ 2.09811597e-09 1.05366889e-09 -9.03049319e-10] [-1.36553962e-10 -2.34385618e-09 -9.03049319e-10] [-1.96156201e-09 1.29018729e-09 -9.03049319e-10] [-1.36553962e-10 2.34385618e-09 9.03049319e-10] [-1.96156201e-09 -1.29018729e-09 9.03049319e-10] [ 2.09811597e-09 -1.05366889e-09 9.03049319e-10] [ 2.09811597e-09 1.05366889e-09 -9.03049319e-10] [-1.36553962e-10 -2.34385618e-09 -9.03049319e-10] [-1.96156201e-09 1.29018729e-09 -9.03049319e-10] [ 1.36553962e-10 -2.34385618e-09 -9.03049319e-10] [ 1.96156201e-09 1.29018729e-09 -9.03049319e-10] [-2.09811597e-09 1.05366889e-09 -9.03049319e-10] [-2.09811597e-09 -1.05366889e-09 9.03049319e-10] [ 1.36553962e-10 2.34385618e-09 9.03049319e-10] [ 1.96156201e-09 -1.29018729e-09 9.03049319e-10] [ 1.36553962e-10 -2.34385618e-09 -9.03049319e-10] [ 1.96156201e-09 1.29018729e-09 -9.03049319e-10] [-2.09811597e-09 1.05366889e-09 -9.03049319e-10] [-2.09811597e-09 -1.05366889e-09 9.03049319e-10] [ 1.36553962e-10 2.34385618e-09 9.03049319e-10] [ 1.96156201e-09 -1.29018729e-09 9.03049319e-10] [ 1.36553962e-10 -2.34385618e-09 -9.03049319e-10] [ 1.96156201e-09 1.29018729e-09 -9.03049319e-10] [-2.09811597e-09 1.05366889e-09 -9.03049319e-10] [-2.09811597e-09 -1.05366889e-09 9.03049319e-10] [ 1.36553962e-10 2.34385618e-09 9.03049319e-10] [ 1.96156201e-09 -1.29018729e-09 9.03049319e-10]] stress = [1.25470647e-10 1.25470647e-10 1.42484374e-10 4.45983439e-32 7.72465976e-32 2.00857094e-26] energy per atom = -6.85806611279809 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0