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 16:08:18 -1231.023471 1.6629 BFGS: 1 16:08:19 -1232.408626 0.9018 BFGS: 2 16:08:20 -1232.830643 0.3714 BFGS: 3 16:08:22 -1233.021213 0.3114 BFGS: 4 16:08:23 -1233.211741 0.3188 BFGS: 5 16:08:24 -1233.400494 0.2209 BFGS: 6 16:08:26 -1233.492666 0.2103 BFGS: 7 16:08:27 -1233.569318 0.2003 BFGS: 8 16:08:28 -1233.604051 0.1088 BFGS: 9 16:08:29 -1233.616922 0.0843 BFGS: 10 16:08:31 -1233.622252 0.0597 BFGS: 11 16:08:32 -1233.627042 0.0567 BFGS: 12 16:08:33 -1233.633291 0.0355 BFGS: 13 16:08:35 -1233.635464 0.0440 BFGS: 14 16:08:36 -1233.637057 0.0515 BFGS: 15 16:08:37 -1233.638535 0.0586 BFGS: 16 16:08:39 -1233.639777 0.0649 BFGS: 17 16:08:40 -1233.640267 0.0667 BFGS: 18 16:08:41 -1233.640423 0.0663 BFGS: 19 16:08:43 -1233.640580 0.0655 BFGS: 20 16:08:44 -1233.640995 0.0639 BFGS: 21 16:08:45 -1233.641984 0.0611 BFGS: 22 16:08:46 -1233.643928 0.0575 BFGS: 23 16:08:48 -1233.646032 0.0548 BFGS: 24 16:08:49 -1233.648323 0.0547 BFGS: 25 16:08:50 -1233.650753 0.0576 BFGS: 26 16:08:51 -1233.653281 0.0593 BFGS: 27 16:08:52 -1233.655881 0.0603 BFGS: 28 16:08:53 -1233.658532 0.0609 BFGS: 29 16:08:54 -1233.661220 0.0611 BFGS: 30 16:08:55 -1233.663937 0.0615 BFGS: 31 16:08:56 -1233.666676 0.0634 BFGS: 32 16:08:57 -1233.669432 0.0651 BFGS: 33 16:08:58 -1233.672202 0.0666 BFGS: 34 16:09:00 -1233.674983 0.0680 BFGS: 35 16:09:01 -1233.677773 0.0693 BFGS: 36 16:09:02 -1233.680571 0.0704 BFGS: 37 16:09:03 -1233.683376 0.0715 BFGS: 38 16:09:04 -1233.686186 0.0726 BFGS: 39 16:09:05 -1233.689002 0.0735 BFGS: 40 16:09:07 -1233.691822 0.0744 BFGS: 41 16:09:08 -1233.694646 0.0752 BFGS: 42 16:09:09 -1233.697474 0.0760 BFGS: 43 16:09:11 -1233.700301 0.0768 BFGS: 44 16:09:12 -1233.703131 0.0774 BFGS: 45 16:09:14 -1233.705959 0.0780 BFGS: 46 16:09:15 -1233.708786 0.0785 BFGS: 47 16:09:17 -1233.711611 0.0790 BFGS: 48 16:09:19 -1233.714433 0.0795 BFGS: 49 16:09:20 -1233.717253 0.0799 BFGS: 50 16:09:22 -1233.720070 0.0803 BFGS: 51 16:09:23 -1233.722883 0.0806 BFGS: 52 16:09:25 -1233.725693 0.0810 BFGS: 53 16:09:27 -1233.728499 0.0813 BFGS: 54 16:09:28 -1233.731302 0.0815 BFGS: 55 16:09:30 -1233.734101 0.0818 BFGS: 56 16:09:32 -1233.736896 0.0820 BFGS: 57 16:09:33 -1233.739686 0.0822 BFGS: 58 16:09:35 -1233.742473 0.0824 BFGS: 59 16:09:37 -1233.745255 0.0826 BFGS: 60 16:09:39 -1233.748033 0.0828 BFGS: 61 16:09:40 -1233.750806 0.0829 BFGS: 62 16:09:42 -1233.753575 0.0830 BFGS: 63 16:09:44 -1233.756338 0.0831 BFGS: 64 16:09:45 -1233.759097 0.0832 BFGS: 65 16:09:47 -1233.761851 0.0833 BFGS: 66 16:09:49 -1233.764600 0.0834 BFGS: 67 16:09:51 -1233.767344 0.0834 BFGS: 68 16:09:53 -1233.770083 0.0835 BFGS: 69 16:09:55 -1233.772816 0.0835 BFGS: 70 16:09:57 -1233.775544 0.0835 BFGS: 71 16:09:59 -1233.778266 0.0835 BFGS: 72 16:10:01 -1233.780983 0.0835 BFGS: 73 16:10:02 -1233.783695 0.0835 BFGS: 74 16:10:05 -1233.786400 0.0835 BFGS: 75 16:10:07 -1233.789100 0.0834 BFGS: 76 16:10:08 -1233.791794 0.0834 BFGS: 77 16:10:10 -1233.794482 0.0833 BFGS: 78 16:10:12 -1233.797164 0.0833 BFGS: 79 16:10:14 -1233.799839 0.0832 BFGS: 80 16:10:16 -1233.802509 0.0831 BFGS: 81 16:10:18 -1233.805173 0.0830 BFGS: 82 16:10:20 -1233.807830 0.0830 BFGS: 83 16:10:22 -1233.810481 0.0829 BFGS: 84 16:10:24 -1233.813125 0.0828 BFGS: 85 16:10:26 -1233.815763 0.0826 BFGS: 86 16:10:28 -1233.818395 0.0825 BFGS: 87 16:10:31 -1233.821020 0.0824 BFGS: 88 16:10:33 -1233.823638 0.0823 BFGS: 89 16:10:35 -1233.826250 0.0822 BFGS: 90 16:10:37 -1233.828855 0.0820 BFGS: 91 16:10:40 -1233.831454 0.0819 BFGS: 92 16:10:42 -1233.834045 0.0817 BFGS: 93 16:10:44 -1233.836630 0.0816 BFGS: 94 16:10:46 -1233.839208 0.0814 BFGS: 95 16:10:48 -1233.841779 0.0813 BFGS: 96 16:10:50 -1233.844344 0.0811 BFGS: 97 16:10:52 -1233.846901 0.0809 BFGS: 98 16:10:55 -1233.849451 0.0808 BFGS: 99 16:10:57 -1233.851995 0.0806 BFGS: 100 16:11:00 -1233.854532 0.0804 BFGS: 101 16:11:02 -1233.857061 0.0803 BFGS: 102 16:11:05 -1233.859584 0.0801 BFGS: 103 16:11:07 -1233.862099 0.0799 BFGS: 104 16:11:09 -1233.864608 0.0797 BFGS: 105 16:11:12 -1233.867110 0.0795 BFGS: 106 16:11:14 -1233.869604 0.0793 BFGS: 107 16:11:17 -1233.872092 0.0791 BFGS: 108 16:11:19 -1233.874572 0.0790 BFGS: 109 16:11:21 -1233.877046 0.0788 BFGS: 110 16:11:24 -1233.879513 0.0786 BFGS: 111 16:11:27 -1233.881972 0.0784 BFGS: 112 16:11:29 -1233.884425 0.0782 BFGS: 113 16:11:32 -1233.886871 0.0780 BFGS: 114 16:11:35 -1233.889309 0.0778 BFGS: 115 16:11:38 -1233.891741 0.0776 BFGS: 116 16:11:40 -1233.894166 0.0774 BFGS: 117 16:11:43 -1233.896584 0.0772 BFGS: 118 16:11:46 -1233.898995 0.0770 BFGS: 119 16:11:49 -1233.901400 0.0768 BFGS: 120 16:11:52 -1233.903797 0.0766 BFGS: 121 16:11:54 -1233.906188 0.0764 BFGS: 122 16:11:56 -1233.908572 0.0762 BFGS: 123 16:11:59 -1233.910949 0.0760 BFGS: 124 16:12:01 -1233.913320 0.0758 BFGS: 125 16:12:04 -1233.915684 0.0756 BFGS: 126 16:12:06 -1233.918041 0.0754 BFGS: 127 16:12:09 -1233.920392 0.0752 BFGS: 128 16:12:12 -1233.922736 0.0750 BFGS: 129 16:12:15 -1233.925074 0.0748 BFGS: 130 16:12:18 -1233.927405 0.0746 BFGS: 131 16:12:20 -1233.929730 0.0743 BFGS: 132 16:12:22 -1233.932049 0.0741 BFGS: 133 16:12:26 -1233.934361 0.0739 BFGS: 134 16:12:29 -1233.936667 0.0737 BFGS: 135 16:12:31 -1233.938967 0.0736 BFGS: 136 16:12:34 -1233.941260 0.0734 BFGS: 137 16:12:37 -1233.943548 0.0732 BFGS: 138 16:12:40 -1233.945829 0.0730 BFGS: 139 16:12:42 -1233.948104 0.0728 BFGS: 140 16:12:45 -1233.950374 0.0726 BFGS: 141 16:12:48 -1233.952637 0.0724 BFGS: 142 16:12:50 -1233.954895 0.0722 BFGS: 143 16:12:52 -1233.957146 0.0720 BFGS: 144 16:12:55 -1233.959392 0.0718 BFGS: 145 16:12:58 -1233.961632 0.0716 BFGS: 146 16:13:00 -1233.963867 0.0714 BFGS: 147 16:13:03 -1233.966096 0.0712 BFGS: 148 16:13:06 -1233.968319 0.0710 BFGS: 149 16:13:09 -1233.970537 0.0709 BFGS: 150 16:13:11 -1233.972750 0.0707 BFGS: 151 16:13:14 -1233.974957 0.0705 BFGS: 152 16:13:17 -1233.977159 0.0703 BFGS: 153 16:13:20 -1233.979355 0.0701 BFGS: 154 16:13:23 -1233.981546 0.0699 BFGS: 155 16:13:25 -1233.983732 0.0698 BFGS: 156 16:13:28 -1233.985913 0.0696 BFGS: 157 16:13:31 -1233.988089 0.0694 BFGS: 158 16:13:33 -1233.990260 0.0692 BFGS: 159 16:13:35 -1233.992426 0.0691 BFGS: 160 16:13:38 -1233.994586 0.0689 BFGS: 161 16:13:41 -1233.996742 0.0687 BFGS: 162 16:13:43 -1233.998894 0.0685 BFGS: 163 16:13:46 -1234.001040 0.0684 BFGS: 164 16:13:49 -1234.003181 0.0682 BFGS: 165 16:13:51 -1234.005318 0.0680 BFGS: 166 16:13:54 -1234.007450 0.0678 BFGS: 167 16:13:57 -1234.009577 0.0677 BFGS: 168 16:13:59 -1234.011700 0.0675 BFGS: 169 16:14:02 -1234.013818 0.0673 BFGS: 170 16:14:04 -1234.015930 0.0672 BFGS: 171 16:14:07 -1234.018034 0.0670 BFGS: 172 16:14:10 -1234.020134 0.0668 BFGS: 173 16:14:13 -1234.022227 0.0665 BFGS: 174 16:14:16 -1234.024311 0.0662 BFGS: 175 16:14:19 -1234.026386 0.0660 BFGS: 176 16:14:21 -1234.028452 0.0657 BFGS: 177 16:14:24 -1234.030508 0.0654 BFGS: 178 16:14:27 -1234.032554 0.0650 BFGS: 179 16:14:30 -1234.034589 0.0647 BFGS: 180 16:14:33 -1234.036614 0.0644 BFGS: 181 16:14:36 -1234.038629 0.0641 BFGS: 182 16:14:39 -1234.040632 0.0637 BFGS: 183 16:14:42 -1234.042625 0.0634 BFGS: 184 16:14:45 -1234.044608 0.0631 BFGS: 185 16:14:47 -1234.046579 0.0627 BFGS: 186 16:14:50 -1234.048540 0.0624 BFGS: 187 16:14:53 -1234.050490 0.0620 BFGS: 188 16:14:56 -1234.052430 0.0617 BFGS: 189 16:14:59 -1234.054358 0.0613 BFGS: 190 16:15:01 -1234.056276 0.0610 BFGS: 191 16:15:04 -1234.058183 0.0606 BFGS: 192 16:15:06 -1234.060080 0.0603 BFGS: 193 16:15:09 -1234.061965 0.0599 BFGS: 194 16:15:12 -1234.063841 0.0595 BFGS: 195 16:15:14 -1234.065705 0.0592 BFGS: 196 16:15:17 -1234.067559 0.0588 BFGS: 197 16:15:20 -1234.069403 0.0585 BFGS: 198 16:15:22 -1234.071236 0.0581 BFGS: 199 16:15:25 -1234.073059 0.0577 BFGS: 200 16:15:27 -1234.074871 0.0574 BFGS: 201 16:15:30 -1234.076673 0.0570 BFGS: 202 16:15:33 -1234.078465 0.0566 BFGS: 203 16:15:36 -1234.080247 0.0563 BFGS: 204 16:15:39 -1234.082019 0.0559 BFGS: 205 16:15:41 -1234.083781 0.0556 BFGS: 206 16:15:44 -1234.085533 0.0552 BFGS: 207 16:15:47 -1234.087275 0.0549 BFGS: 208 16:15:50 -1234.089007 0.0545 BFGS: 209 16:15:53 -1234.090730 0.0542 BFGS: 210 16:15:56 -1234.092443 0.0538 BFGS: 211 16:15:58 -1234.094146 0.0535 BFGS: 212 16:16:01 -1234.095840 0.0531 BFGS: 213 16:16:04 -1234.097525 0.0528 BFGS: 214 16:16:07 -1234.099201 0.0524 BFGS: 215 16:16:10 -1234.100868 0.0521 BFGS: 216 16:16:13 -1234.102525 0.0517 BFGS: 217 16:16:16 -1234.104174 0.0514 BFGS: 218 16:16:19 -1234.105813 0.0510 BFGS: 219 16:16:22 -1234.107444 0.0507 BFGS: 220 16:16:26 -1234.109067 0.0504 BFGS: 221 16:16:29 -1234.110681 0.0501 BFGS: 222 16:16:33 -1234.112286 0.0505 BFGS: 223 16:16:36 -1234.113883 0.0509 BFGS: 224 16:16:39 -1234.115472 0.0514 BFGS: 225 16:16:42 -1234.117053 0.0518