element(s): ['C'] AFLOW prototype label: A_cF240_202_h2i Parameter names: ['a', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.9028', '0.54695135', '0.26622863', '0.59565647', '0.79644753', '0.57883118', '0.67452263', '0.34523288', '0.048719901'] model name: Sim_LAMMPS_AIREBO_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C'] representative atom coordinates = [[0. 0.04695135 0.76622863] [0.59565647 0.79644753 0.57883118] [0.67452263 0.34523288 0.0487199 ]] spacegroup = 202 cell = [[14.9028, 0, 0], [0, 14.9028, 0], [0, 0, 14.9028]] ========================================= Step Time Energy fmax BFGS: 0 17:39:25 -1633.588288 0.5092 BFGS: 1 17:39:26 -1633.620308 0.4747 BFGS: 2 17:39:27 -1633.819402 0.0761 BFGS: 3 17:39:29 -1633.825540 0.0685 BFGS: 4 17:39:30 -1633.840279 0.0298 BFGS: 5 17:39:31 -1633.840620 0.0271 BFGS: 6 17:39:32 -1633.840746 0.0263 BFGS: 7 17:39:34 -1633.840853 0.0259 BFGS: 8 17:39:36 -1633.840978 0.0257 BFGS: 9 17:39:37 -1633.841150 0.0258 BFGS: 10 17:39:38 -1633.841493 0.0262 BFGS: 11 17:39:39 -1633.842131 0.0267 BFGS: 12 17:39:41 -1633.843119 0.0274 BFGS: 13 17:39:42 -1633.844217 0.0277 BFGS: 14 17:39:44 -1633.845237 0.0275 BFGS: 15 17:39:45 -1633.846534 0.0319 BFGS: 16 17:39:47 -1633.849032 0.0451 BFGS: 17 17:39:48 -1633.851734 0.0542 BFGS: 18 17:39:50 -1633.854666 0.0600 BFGS: 19 17:39:51 -1633.857767 0.0643 BFGS: 20 17:39:53 -1633.860990 0.0676 BFGS: 21 17:39:54 -1633.864303 0.0702 BFGS: 22 17:39:55 -1633.867685 0.0724 BFGS: 23 17:39:57 -1633.871121 0.0742 BFGS: 24 17:39:58 -1633.874600 0.0758 BFGS: 25 17:39:59 -1633.878114 0.0771 BFGS: 26 17:40:01 -1633.881658 0.0783 BFGS: 27 17:40:03 -1633.885228 0.0794 BFGS: 28 17:40:04 -1633.888819 0.0804 BFGS: 29 17:40:05 -1633.892429 0.0813 BFGS: 30 17:40:08 -1633.896056 0.0822 BFGS: 31 17:40:09 -1633.899698 0.0829 BFGS: 32 17:40:11 -1633.903354 0.0836 BFGS: 33 17:40:14 -1633.907022 0.0843 BFGS: 34 17:40:16 -1633.910701 0.0849 BFGS: 35 17:40:18 -1633.914390 0.0855 BFGS: 36 17:40:21 -1633.918089 0.0861 BFGS: 37 17:40:23 -1633.921796 0.0866 BFGS: 38 17:40:24 -1633.925512 0.0872 BFGS: 39 17:40:26 -1633.929235 0.0876 BFGS: 40 17:40:27 -1633.932965 0.0881 BFGS: 41 17:40:28 -1633.936702 0.0886 BFGS: 42 17:40:29 -1633.940444 0.0890 BFGS: 43 17:40:31 -1633.944192 0.0895 BFGS: 44 17:40:33 -1633.947944 0.0899 BFGS: 45 17:40:35 -1633.951702 0.0903 BFGS: 46 17:40:36 -1633.955468 0.0907 BFGS: 47 17:40:38 -1633.959244 0.0911 BFGS: 48 17:40:40 -1633.963030 0.0915 BFGS: 49 17:40:42 -1633.966827 0.0918 BFGS: 50 17:40:44 -1633.970635 0.0922 BFGS: 51 17:40:46 -1633.974456 0.0925 BFGS: 52 17:40:48 -1633.978290 0.0928 BFGS: 53 17:40:50 -1633.982137 0.0931 BFGS: 54 17:40:53 -1633.985998 0.0933 BFGS: 55 17:40:57 -1633.989873 0.0936 BFGS: 56 17:40:58 -1633.993762 0.0938 BFGS: 57 17:41:00 -1633.997666 0.0940 BFGS: 58 17:41:02 -1634.001585 0.0942 BFGS: 59 17:41:05 -1634.005520 0.0944 BFGS: 60 17:41:07 -1634.009471 0.0945 BFGS: 61 17:41:09 -1634.013438 0.0947 BFGS: 62 17:41:11 -1634.017421 0.0948 BFGS: 63 17:41:14 -1634.021422 0.0949 BFGS: 64 17:41:16 -1634.025439 0.0950 BFGS: 65 17:41:18 -1634.029475 0.0951 BFGS: 66 17:41:21 -1634.033527 0.0952 BFGS: 67 17:41:23 -1634.037598 0.0952 BFGS: 68 17:41:26 -1634.041688 0.0953 BFGS: 69 17:41:29 -1634.045795 0.0953 BFGS: 70 17:41:31 -1634.049922 0.0953 BFGS: 71 17:41:34 -1634.054068 0.0953 BFGS: 72 17:41:37 -1634.058233 0.0953 BFGS: 73 17:41:39 -1634.062418 0.0953 BFGS: 74 17:41:41 -1634.066623 0.0953 BFGS: 75 17:41:43 -1634.070848 0.0952 BFGS: 76 17:41:46 -1634.075094 0.0952 BFGS: 77 17:41:49 -1634.079360 0.0951 BFGS: 78 17:41:52 -1634.083647 0.0950 BFGS: 79 17:41:54 -1634.087956 0.0949 BFGS: 80 17:41:57 -1634.092285 0.0948 BFGS: 81 17:41:58 -1634.096637 0.0947 BFGS: 82 17:42:00 -1634.101010 0.0946 BFGS: 83 17:42:03 -1634.105405 0.0945 BFGS: 84 17:42:04 -1634.109823 0.0944 BFGS: 85 17:42:07 -1634.114263 0.0943 BFGS: 86 17:42:09 -1634.118726 0.0942 BFGS: 87 17:42:12 -1634.123211 0.0941 BFGS: 88 17:42:15 -1634.127720 0.0940 BFGS: 89 17:42:17 -1634.132252 0.0939 BFGS: 90 17:42:20 -1634.136808 0.0938 BFGS: 91 17:42:23 -1634.141387 0.0936 BFGS: 92 17:42:26 -1634.145990 0.0935 BFGS: 93 17:42:27 -1634.150617 0.0933 BFGS: 94 17:42:29 -1634.155268 0.0932 BFGS: 95 17:42:31 -1634.159944 0.0930 BFGS: 96 17:42:33 -1634.164644 0.0928 BFGS: 97 17:42:34 -1634.169368 0.0926 BFGS: 98 17:42:36 -1634.174118 0.0924 BFGS: 99 17:42:38 -1634.178892 0.0922 BFGS: 100 17:42:40 -1634.183691 0.0920 BFGS: 101 17:42:43 -1634.188515 0.0918 BFGS: 102 17:42:45 -1634.193364 0.0916 BFGS: 103 17:42:47 -1634.198238 0.0914 BFGS: 104 17:42:50 -1634.203138 0.0911 BFGS: 105 17:42:52 -1634.208063 0.0909 BFGS: 106 17:42:53 -1634.213014 0.0907 BFGS: 107 17:42:55 -1634.217990 0.0904 BFGS: 108 17:42:57 -1634.222991 0.0902 BFGS: 109 17:42:58 -1634.228018 0.0899 BFGS: 110 17:43:00 -1634.233071 0.0897 BFGS: 111 17:43:02 -1634.238149 0.0894 BFGS: 112 17:43:04 -1634.243252 0.0891 BFGS: 113 17:43:05 -1634.248381 0.0889 BFGS: 114 17:43:07 -1634.253535 0.0886 BFGS: 115 17:43:09 -1634.258715 0.0883 BFGS: 116 17:43:10 -1634.263920 0.0881 BFGS: 117 17:43:12 -1634.269150 0.0878 BFGS: 118 17:43:15 -1634.274405 0.0875 BFGS: 119 17:43:17 -1634.279685 0.0872 BFGS: 120 17:43:19 -1634.284990 0.0869 BFGS: 121 17:43:22 -1634.290313 0.0867 BFGS: 122 17:43:25 -1634.295649 0.0863 BFGS: 123 17:43:27 -1634.300991 0.0860 BFGS: 124 17:43:30 -1634.306340 0.0857 BFGS: 125 17:43:32 -1634.311694 0.0854 BFGS: 126 17:43:33 -1634.317053 0.0852 BFGS: 127 17:43:35 -1634.322419 0.0849 BFGS: 128 17:43:37 -1634.327790 0.0846 BFGS: 129 17:43:39 -1634.333167 0.0844 BFGS: 130 17:43:41 -1634.338551 0.0841 BFGS: 131 17:43:42 -1634.343941 0.0839 BFGS: 132 17:43:44 -1634.349338 0.0837 BFGS: 133 17:43:46 -1634.354740 0.0835 BFGS: 134 17:43:48 -1634.360149 0.0832 BFGS: 135 17:43:49 -1634.365564 0.0830 BFGS: 136 17:43:51 -1634.370985 0.0828 BFGS: 137 17:43:53 -1634.376412 0.0826 BFGS: 138 17:43:56 -1634.381844 0.0824 BFGS: 139 17:43:58 -1634.387282 0.0822 BFGS: 140 17:44:00 -1634.392724 0.0820 BFGS: 141 17:44:02 -1634.398171 0.0818 BFGS: 142 17:44:04 -1634.403623 0.0816 BFGS: 143 17:44:07 -1634.409078 0.0815 BFGS: 144 17:44:09 -1634.414537 0.0813 BFGS: 145 17:44:11 -1634.419999 0.0811 BFGS: 146 17:44:13 -1634.425463 0.0810 BFGS: 147 17:44:15 -1634.430929 0.0808 BFGS: 148 17:44:17 -1634.436397 0.0806 BFGS: 149 17:44:20 -1634.441865 0.0805 BFGS: 150 17:44:22 -1634.447334 0.0804 BFGS: 151 17:44:24 -1634.452802 0.0802 BFGS: 152 17:44:26 -1634.458268 0.0801 BFGS: 153 17:44:29 -1634.463733 0.0799 BFGS: 154 17:44:30 -1634.469196 0.0798 BFGS: 155 17:44:32 -1634.474657 0.0797 BFGS: 156 17:44:34 -1634.480117 0.0796 BFGS: 157 17:44:37 -1634.485574 0.0795 BFGS: 158 17:44:39 -1634.491027 0.0793 BFGS: 159 17:44:41 -1634.496477 0.0792 BFGS: 160 17:44:43 -1634.501922 0.0791 BFGS: 161 17:44:45 -1634.507363 0.0790 BFGS: 162 17:44:47 -1634.512797 0.0788 BFGS: 163 17:44:49 -1634.518224 0.0787 BFGS: 164 17:44:50 -1634.523644 0.0786 BFGS: 165 17:44:53 -1634.529057 0.0785 BFGS: 166 17:44:55 -1634.534462 0.0784 BFGS: 167 17:44:57 -1634.539861 0.0783 BFGS: 168 17:45:00 -1634.545252 0.0781 BFGS: 169 17:45:02 -1634.550636 0.0780 BFGS: 170 17:45:04 -1634.556014 0.0779 BFGS: 171 17:45:06 -1634.561385 0.0778 BFGS: 172 17:45:08 -1634.566749 0.0777 BFGS: 173 17:45:10 -1634.572106 0.0776 BFGS: 174 17:45:11 -1634.577457 0.0775 BFGS: 175 17:45:13 -1634.582802 0.0774 BFGS: 176 17:45:15 -1634.588140 0.0773 BFGS: 177 17:45:16 -1634.593472 0.0773 BFGS: 178 17:45:17 -1634.598798 0.0772 BFGS: 179 17:45:18 -1634.604118 0.0771 BFGS: 180 17:45:20 -1634.609432 0.0770 BFGS: 181 17:45:21 -1634.614740 0.0769 BFGS: 182 17:45:23 -1634.620042 0.0768 BFGS: 183 17:45:24 -1634.625338 0.0768 BFGS: 184 17:45:26 -1634.630625 0.0768 BFGS: 185 17:45:28 -1634.635895 0.0768 BFGS: 186 17:45:29 -1634.641161 0.0767 BFGS: 187 17:45:30 -1634.646400 0.0767 BFGS: 188 17:45:32 -1634.651606 0.0766 BFGS: 189 17:45:34 -1634.656775 0.0765 BFGS: 190 17:45:35 -1634.661907 0.0763 BFGS: 191 17:45:37 -1634.667002 0.0762 BFGS: 192 17:45:40 -1634.672060 0.0760 BFGS: 193 17:45:41 -1634.677081 0.0758 BFGS: 194 17:45:43 -1634.682065 0.0756 BFGS: 195 17:45:46 -1634.687012 0.0754 BFGS: 196 17:45:48 -1634.691924 0.0752 BFGS: 197 17:45:50 -1634.696799 0.0750 BFGS: 198 17:45:53 -1634.701639 0.0747 BFGS: 199 17:45:55 -1634.706444 0.0745 BFGS: 200 17:45:56 -1634.711213 0.0742 BFGS: 201 17:45:57 -1634.715948 0.0739 BFGS: 202 17:45:59 -1634.720649 0.0736 BFGS: 203 17:46:00 -1634.725316 0.0733 BFGS: 204 17:46:02 -1634.729949 0.0730 BFGS: 205 17:46:03 -1634.734549 0.0727 BFGS: 206 17:46:04 -1634.739117 0.0724 BFGS: 207 17:46:06 -1634.743652 0.0721 BFGS: 208 17:46:07 -1634.748155 0.0718 BFGS: 209 17:46:09 -1634.752626 0.0714 BFGS: 210 17:46:10 -1634.757067 0.0711 BFGS: 211 17:46:12 -1634.761476 0.0708 BFGS: 212 17:46:14 -1634.765856 0.0704 BFGS: 213 17:46:16 -1634.770206 0.0701 BFGS: 214 17:46:18 -1634.774527 0.0698 BFGS: 215 17:46:20 -1634.778818 0.0694 BFGS: 216 17:46:22 -1634.783082 0.0691 BFGS: 217 17:46:25 -1634.787318 0.0687 BFGS: 218 17:46:28 -1634.791526 0.0684 BFGS: 219 17:46:29 -1634.795708 0.0680 BFGS: 220 17:46:31 -1634.799864 0.0677 BFGS: 221 17:46:33 -1634.803993 0.0673 BFGS: 222 17:46:35 -1634.808098 0.0670 BFGS: 223 17:46:37 -1634.812178 0.0666 BFGS: 224 17:46:38 -1634.816234 0.0663 BFGS: 225 17:46:40 -1634.820266 0.0660 BFGS: 226 17:46:42 -1634.824275 0.0656 BFGS: 227 17:46:43 -1634.828262 0.0653 BFGS: 228 17:46:45 -1634.832227 0.0650 BFGS: 229 17:46:47 -1634.836171 0.0646 BFGS: 230 17:46:49 -1634.840094 0.0643 BFGS: 231 17:46:51 -1634.843998 0.0640 BFGS: 232 17:46:52 -1634.847881 0.0637 BFGS: 233 17:46:55 -1634.851746 0.0634 BFGS: 234 17:46:57 -1634.855593 0.0630 BFGS: 235 17:46:59 -1634.859422 0.0627 BFGS: 236 17:47:01 -1634.863234 0.0625 BFGS: 237 17:47:03 -1634.867030 0.0622 BFGS: 238 17:47:05 -1634.870810 0.0619 BFGS: 239 17:47:07 -1634.874574 0.0616 BFGS: 240 17:47:10 -1634.878324 0.0613 BFGS: 241 17:47:12 -1634.882061 0.0611 BFGS: 242 17:47:14 -1634.885784 0.0608 BFGS: 243 17:47:15 -1634.889494 0.0605 BFGS: 244 17:47:18 -1634.893192 0.0603 BFGS: 245 17:47:19 -1634.896879 0.0601 BFGS: 246 17:47:21 -1634.900556 0.0598 BFGS: 247 17:47:22 -1634.904222 0.0596 BFGS: 248 17:47:24 -1634.907879 0.0594 BFGS: 249 17:47:27 -1634.911526 0.0592 BFGS: 250 17:47:29 -1634.915166 0.0590 BFGS: 251 17:47:31 -1634.918798 0.0588 BFGS: 252 17:47:33 -1634.922423 0.0586 BFGS: 253 17:47:35 -1634.926042 0.0584 BFGS: 254 17:47:38 -1634.929655 0.0582 BFGS: 255 17:47:40 -1634.933263 0.0581 BFGS: 256 17:47:42 -1634.936866 0.0579 BFGS: 257 17:47:44 -1634.940465 0.0578 BFGS: 258 17:47:45 -1634.944062 0.0576 BFGS: 259 17:47:47 -1634.947655 0.0575 BFGS: 260 17:47:48 -1634.951246 0.0574 BFGS: 261 17:47:50 -1634.954836 0.0573 BFGS: 262 17:47:51 -1634.958425 0.0572 BFGS: 263 17:47:54 -1634.962016 0.0571 BFGS: 264 17:47:56 -1634.965607 0.0570 BFGS: 265 17:47:58 -1634.969201 0.0569 BFGS: 266 17:47:59 -1634.972798 0.0568 BFGS: 267 17:48:01 -1634.976399 0.0567 BFGS: 268 17:48:04 -1634.980003 0.0566 BFGS: 269 17:48:06 -1634.983613 0.0565 BFGS: 270 17:48:09 -1634.987228 0.0564 BFGS: 271 17:48:10 -1634.990848 0.0564 BFGS: 272 17:48:12 -1634.994476 0.0563 BFGS: 273 17:48:14 -1634.998110 0.0562 BFGS: 274 17:48:16 -1635.001752 0.0561 BFGS: 275 17:48:18 -1635.005403 0.0561 BFGS: 276 17:48:20 -1635.009061 0.0560 BFGS: 277 17:48:21 -1635.012729 0.0559 BFGS: 278 17:48:22 -1635.016406 0.0558 BFGS: 279 17:48:25 -1635.020092 0.0558 BFGS: 280 17:48:27 -1635.023789 0.0557 BFGS: 281 17:48:29 -1635.027496 0.0556 BFGS: 282 17:48:31 -1635.031215 0.0555 BFGS: 283 17:48:33 -1635.034944 0.0554 BFGS: 284 17:48:35 -1635.038684 0.0554 BFGS: 285 17:48:37 -1635.042437 0.0553 BFGS: 286 17:48:39 -1635.046201 0.0552 BFGS: 287 17:48:41 -1635.049977 0.0551 BFGS: 288 17:48:43 -1635.053765 0.0550 BFGS: 289 17:48:45 -1635.057566 0.0549 BFGS: 290 17:48:47 -1635.061379 0.0549 BFGS: 291 17:48:49 -1635.065205 0.0548 BFGS: 292 17:48:51 -1635.069044 0.0547 BFGS: 293 17:48:53 -1635.072895 0.0546 BFGS: 294 17:48:55 -1635.076759 0.0545 BFGS: 295 17:48:57 -1635.080636 0.0544 BFGS: 296 17:49:00 -1635.084525 0.0543 BFGS: 297 17:49:02 -1635.088426 0.0542 BFGS: 298 17:49:04 -1635.092341 0.0541 BFGS: 299 17:49:06 -1635.096267 0.0540 BFGS: 300 17:49:07 -1635.100205 0.0539 BFGS: 301 17:49:09 -1635.104155 0.0538 BFGS: 302 17:49:11 -1635.108117 0.0537 BFGS: 303 17:49:13 -1635.112090 0.0537 BFGS: 304 17:49:15 -1635.116073 0.0536 BFGS: 305 17:49:17 -1635.120068 0.0535 BFGS: 306 17:49:18 -1635.124072 0.0534 BFGS: 307 17:49:20 -1635.128086 0.0533 BFGS: 308 17:49:22 -1635.132110 0.0532 BFGS: 309 17:49:24 -1635.136142 0.0531 BFGS: 310 17:49:26 -1635.140182 0.0530 BFGS: 311 17:49:27 -1635.144229 0.0529 BFGS: 312 17:49:29 -1635.148283 0.0528 BFGS: 313 17:49:30 -1635.152343 0.0528 BFGS: 314 17:49:32 -1635.156409 0.0527 BFGS: 315 17:49:33 -1635.160480 0.0526 BFGS: 316 17:49:35 -1635.164557 0.0525 BFGS: 317 17:49:38 -1635.168639 0.0525 BFGS: 318 17:49:39 -1635.172726 0.0524 BFGS: 319 17:49:41 -1635.176818 0.0524 BFGS: 320 17:49:42 -1635.180914 0.0523 BFGS: 321 17:49:44 -1635.185015 0.0523 BFGS: 322 17:49:46 -1635.189120 0.0522 BFGS: 323 17:49:49 -1635.193230 0.0522 BFGS: 324 17:49:51 -1635.197342 0.0522 BFGS: 325 17:49:52 -1635.201458 0.0521 BFGS: 326 17:49:54 -1635.205577 0.0521 BFGS: 327 17:49:55 -1635.209698 0.0521 BFGS: 328 17:49:57 -1635.213821 0.0521 BFGS: 329 17:49:59 -1635.217946 0.0520 BFGS: 330 17:50:00 -1635.222072 0.0520 BFGS: 331 17:50:02 -1635.226197 0.0520 BFGS: 332 17:50:03 -1635.230323 0.0520 BFGS: 333 17:50:04 -1635.234448 0.0521 BFGS: 334 17:50:06 -1635.238571 0.0521 BFGS: 335 17:50:07 -1635.242693 0.0521 BFGS: 336 17:50:08 -1635.246813 0.0521 BFGS: 337 17:50:09 -1635.250931 0.0521 BFGS: 338 17:50:10 -1635.255045 0.0522 BFGS: 339 17:50:12 -1635.259155 0.0522 BFGS: 340 17:50:14 -1635.263261 0.0523 BFGS: 341 17:50:16 -1635.267362 0.0523 BFGS: 342 17:50:17 -1635.271456 0.0523 BFGS: 343 17:50:19 -1635.275543 0.0524 BFGS: 344 17:50:21 -1635.279623 0.0524 BFGS: 345 17:50:22 -1635.283693 0.0524 BFGS: 346 17:50:24 -1635.287754 0.0525 BFGS: 347 17:50:26 -1635.291804 0.0525 BFGS: 348 17:50:29 -1635.295842 0.0525 BFGS: 349 17:50:30 -1635.299867 0.0526 BFGS: 350 17:50:33 -1635.303879 0.0526 BFGS: 351 17:50:35 -1635.307874 0.0526 BFGS: 352 17:50:38 -1635.311853 0.0527 BFGS: 353 17:50:40 -1635.315785 0.0528 BFGS: 354 17:50:42 -1635.319666 0.0529 BFGS: 355 17:50:45 -1635.323492 0.0530 BFGS: 356 17:50:47 -1635.327263 0.0531 BFGS: 357 17:50:49 -1635.330975 0.0531 BFGS: 358 17:50:51 -1635.334627 0.0531 BFGS: 359 17:50:53 -1635.338219 0.0530 BFGS: 360 17:50:55 -1635.341747 0.0529 BFGS: 361 17:50:57 -1635.345212 0.0528 BFGS: 362 17:50:59 -1635.348611 0.0526 BFGS: 363 17:51:01 -1635.351944 0.0524 BFGS: 364 17:51:03 -1635.355209 0.0521 BFGS: 365 17:51:05 -1635.358404 0.0519 BFGS: 366 17:51:07 -1635.361528 0.0515 BFGS: 367 17:51:09 -1635.364580 0.0512 BFGS: 368 17:51:11 -1635.367557 0.0508 BFGS: 369 17:51:13 -1635.370461 0.0503 BFGS: 370 17:51:14 -1635.373289 0.0499 BFGS: 371 17:51:15 -1635.376042 0.0494 BFGS: 372 17:51:16 -1635.378719 0.0488 BFGS: 373 17:51:18 -1635.381320 0.0482 BFGS: 374 17:51:19 -1635.383844 0.0476 BFGS: 375 17:51:20 -1635.386292 0.0469 BFGS: 376 17:51:21 -1635.388664 0.0462 BFGS: 377 17:51:23 -1635.390958 0.0455 BFGS: 378 17:51:24 -1635.393175 0.0447 BFGS: 379 17:51:26 -1635.395314 0.0439 BFGS: 380 17:51:27 -1635.397375 0.0430 BFGS: 381 17:51:28 -1635.399358 0.0422 BFGS: 382 17:51:30 -1635.401262 0.0412 BFGS: 383 17:51:31 -1635.403079 0.0402 BFGS: 384 17:51:32 -1635.404802 0.0391 BFGS: 385 17:51:34 -1635.406429 0.0379 BFGS: 386 17:51:36 -1635.407957 0.0367 BFGS: 387 17:51:37 -1635.409386 0.0354 BFGS: 388 17:51:38 -1635.410714 0.0340 BFGS: 389 17:51:39 -1635.411941 0.0325 BFGS: 390 17:51:40 -1635.413067 0.0310 BFGS: 391 17:51:41 -1635.414090 0.0293 BFGS: 392 17:51:43 -1635.415010 0.0276 BFGS: 393 17:51:44 -1635.415826 0.0257 BFGS: 394 17:51:45 -1635.416538 0.0237 BFGS: 395 17:51:46 -1635.417144 0.0216 BFGS: 396 17:51:46 -1635.417644 0.0193 BFGS: 397 17:51:47 -1635.418036 0.0168 BFGS: 398 17:51:48 -1635.418321 0.0140 BFGS: 399 17:51:49 -1635.418500 0.0106 BFGS: 400 17:51:49 -1635.418578 0.0082 BFGS: 401 17:51:50 -1635.418680 0.0053 BFGS: 402 17:51:51 -1635.418838 0.0011 BFGS: 403 17:51:52 -1635.418935 0.0010 BFGS: 404 17:51:53 -1635.418960 0.0006 BFGS: 405 17:51:53 -1635.418962 0.0001 BFGS: 406 17:51:54 -1635.418962 0.0000 BFGS: 407 17:51:55 -1635.418962 0.0000 BFGS: 408 17:51:56 -1635.418962 0.0000 BFGS: 409 17:51:57 -1635.418962 0.0000 BFGS: 410 17:51:58 -1635.418962 0.0000 BFGS: 411 17:51:58 -1635.418962 0.0000 BFGS: 412 17:51:59 -1635.418962 0.0000 BFGS: 413 17:52:00 -1635.418962 0.0000 Minimization converged after 413 steps. Maximum force component: 4.31902802771479e-09 eV/Angstrom Maximum stress component: 1.9119603016546143e-11 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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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 = [[0.00000000e+00 5.11388896e-02 7.46696097e-01] [0.00000000e+00 9.48861110e-01 7.46696097e-01] [1.42857351e-35 5.11388896e-02 2.53303903e-01] [9.47918611e-36 9.48861110e-01 2.53303903e-01] [7.46696097e-01 1.00000000e+00 5.11388896e-02] [7.46696097e-01 1.00000000e+00 9.48861110e-01] [2.53303903e-01 1.00000000e+00 5.11388896e-02] [2.53303903e-01 1.00000000e+00 9.48861110e-01] [5.11388896e-02 7.46696097e-01 0.00000000e+00] [9.48861110e-01 7.46696097e-01 0.00000000e+00] [5.11388896e-02 2.53303903e-01 1.52947331e-35] [9.48861110e-01 2.53303903e-01 9.04797627e-36] [0.00000000e+00 5.51138890e-01 2.46696097e-01] [0.00000000e+00 4.48861110e-01 2.46696097e-01] [0.00000000e+00 5.51138890e-01 7.53303903e-01] [1.67174484e-35 4.48861110e-01 7.53303903e-01] [7.46696097e-01 5.00000000e-01 5.51138890e-01] [7.46696097e-01 5.00000000e-01 4.48861110e-01] [2.53303903e-01 5.00000000e-01 5.51138890e-01] [2.53303903e-01 5.00000000e-01 4.48861110e-01] [5.11388896e-02 2.46696097e-01 5.00000000e-01] [9.48861110e-01 2.46696097e-01 5.00000000e-01] [5.11388896e-02 7.53303903e-01 5.00000000e-01] [9.48861110e-01 7.53303903e-01 5.00000000e-01] [5.00000000e-01 5.11388896e-02 2.46696097e-01] [5.00000000e-01 9.48861110e-01 2.46696097e-01] [5.00000000e-01 5.11388896e-02 7.53303903e-01] [5.00000000e-01 9.48861110e-01 7.53303903e-01] [2.46696097e-01 1.00000000e+00 5.51138890e-01] [2.46696097e-01 1.00000000e+00 4.48861110e-01] [7.53303903e-01 1.00000000e+00 5.51138890e-01] [7.53303903e-01 1.00000000e+00 4.48861110e-01] [5.51138890e-01 7.46696097e-01 5.00000000e-01] [4.48861110e-01 7.46696097e-01 5.00000000e-01] [5.51138890e-01 2.53303903e-01 5.00000000e-01] [4.48861110e-01 2.53303903e-01 5.00000000e-01] [5.00000000e-01 5.51138890e-01 7.46696097e-01] [5.00000000e-01 4.48861110e-01 7.46696097e-01] [5.00000000e-01 5.51138890e-01 2.53303903e-01] [5.00000000e-01 4.48861110e-01 2.53303903e-01] [2.46696097e-01 5.00000000e-01 5.11388896e-02] [2.46696097e-01 5.00000000e-01 9.48861110e-01] [7.53303903e-01 5.00000000e-01 5.11388896e-02] [7.53303903e-01 5.00000000e-01 9.48861110e-01] [5.51138890e-01 2.46696097e-01 0.00000000e+00] [4.48861110e-01 2.46696097e-01 0.00000000e+00] [5.51138890e-01 7.53303903e-01 1.50538391e-35] [4.48861110e-01 7.53303903e-01 9.04806165e-36] [6.03656186e-01 7.79412249e-01 5.85330343e-01] [3.96343814e-01 2.20587751e-01 5.85330343e-01] [3.96343814e-01 7.79412249e-01 4.14669657e-01] [6.03656186e-01 2.20587751e-01 4.14669657e-01] [5.85330343e-01 6.03656186e-01 7.79412249e-01] [5.85330343e-01 3.96343814e-01 2.20587751e-01] [4.14669657e-01 3.96343814e-01 7.79412249e-01] [4.14669657e-01 6.03656186e-01 2.20587751e-01] [7.79412249e-01 5.85330343e-01 6.03656186e-01] [2.20587751e-01 5.85330343e-01 3.96343814e-01] [7.79412249e-01 4.14669657e-01 3.96343814e-01] [2.20587751e-01 4.14669657e-01 6.03656186e-01] [6.03656186e-01 2.79412249e-01 8.53303430e-02] [3.96343814e-01 7.20587751e-01 8.53303430e-02] [3.96343814e-01 2.79412249e-01 9.14669657e-01] [6.03656186e-01 7.20587751e-01 9.14669657e-01] [5.85330343e-01 1.03656186e-01 2.79412249e-01] [5.85330343e-01 8.96343814e-01 7.20587751e-01] [4.14669657e-01 8.96343814e-01 2.79412249e-01] [4.14669657e-01 1.03656186e-01 7.20587751e-01] [7.79412249e-01 8.53303430e-02 1.03656186e-01] [2.20587751e-01 8.53303430e-02 8.96343814e-01] [7.79412249e-01 9.14669657e-01 8.96343814e-01] [2.20587751e-01 9.14669657e-01 1.03656186e-01] [1.03656186e-01 7.79412249e-01 8.53303430e-02] [8.96343814e-01 2.20587751e-01 8.53303430e-02] [8.96343814e-01 7.79412249e-01 9.14669657e-01] [1.03656186e-01 2.20587751e-01 9.14669657e-01] [8.53303430e-02 6.03656186e-01 2.79412249e-01] [8.53303430e-02 3.96343814e-01 7.20587751e-01] [9.14669657e-01 3.96343814e-01 2.79412249e-01] [9.14669657e-01 6.03656186e-01 7.20587751e-01] [2.79412249e-01 5.85330343e-01 1.03656186e-01] [7.20587751e-01 5.85330343e-01 8.96343814e-01] [2.79412249e-01 4.14669657e-01 8.96343814e-01] [7.20587751e-01 4.14669657e-01 1.03656186e-01] [1.03656186e-01 2.79412249e-01 5.85330343e-01] [8.96343814e-01 7.20587751e-01 5.85330343e-01] [8.96343814e-01 2.79412249e-01 4.14669657e-01] [1.03656186e-01 7.20587751e-01 4.14669657e-01] [8.53303430e-02 1.03656186e-01 7.79412249e-01] [8.53303430e-02 8.96343814e-01 2.20587751e-01] [9.14669657e-01 8.96343814e-01 7.79412249e-01] [9.14669657e-01 1.03656186e-01 2.20587751e-01] [2.79412249e-01 8.53303430e-02 6.03656186e-01] [7.20587751e-01 8.53303430e-02 3.96343814e-01] [2.79412249e-01 9.14669657e-01 3.96343814e-01] [7.20587751e-01 9.14669657e-01 6.03656186e-01] [3.96343814e-01 2.20587751e-01 4.14669657e-01] [6.03656186e-01 7.79412249e-01 4.14669657e-01] [6.03656186e-01 2.20587751e-01 5.85330343e-01] [3.96343814e-01 7.79412249e-01 5.85330343e-01] [4.14669657e-01 3.96343814e-01 2.20587751e-01] [4.14669657e-01 6.03656186e-01 7.79412249e-01] [5.85330343e-01 6.03656186e-01 2.20587751e-01] [5.85330343e-01 3.96343814e-01 7.79412249e-01] [2.20587751e-01 4.14669657e-01 3.96343814e-01] [7.79412249e-01 4.14669657e-01 6.03656186e-01] [2.20587751e-01 5.85330343e-01 6.03656186e-01] [7.79412249e-01 5.85330343e-01 3.96343814e-01] [3.96343814e-01 7.20587751e-01 9.14669657e-01] [6.03656186e-01 2.79412249e-01 9.14669657e-01] [6.03656186e-01 7.20587751e-01 8.53303430e-02] [3.96343814e-01 2.79412249e-01 8.53303430e-02] [4.14669657e-01 8.96343814e-01 7.20587751e-01] [4.14669657e-01 1.03656186e-01 2.79412249e-01] [5.85330343e-01 1.03656186e-01 7.20587751e-01] [5.85330343e-01 8.96343814e-01 2.79412249e-01] [2.20587751e-01 9.14669657e-01 8.96343814e-01] [7.79412249e-01 9.14669657e-01 1.03656186e-01] [2.20587751e-01 8.53303430e-02 1.03656186e-01] [7.79412249e-01 8.53303430e-02 8.96343814e-01] [8.96343814e-01 2.20587751e-01 9.14669657e-01] [1.03656186e-01 7.79412249e-01 9.14669657e-01] [1.03656186e-01 2.20587751e-01 8.53303430e-02] [8.96343814e-01 7.79412249e-01 8.53303430e-02] [9.14669657e-01 3.96343814e-01 7.20587751e-01] [9.14669657e-01 6.03656186e-01 2.79412249e-01] [8.53303430e-02 6.03656186e-01 7.20587751e-01] [8.53303430e-02 3.96343814e-01 2.79412249e-01] [7.20587751e-01 4.14669657e-01 8.96343814e-01] [2.79412249e-01 4.14669657e-01 1.03656186e-01] [7.20587751e-01 5.85330343e-01 1.03656186e-01] [2.79412249e-01 5.85330343e-01 8.96343814e-01] [8.96343814e-01 7.20587751e-01 4.14669657e-01] [1.03656186e-01 2.79412249e-01 4.14669657e-01] [1.03656186e-01 7.20587751e-01 5.85330343e-01] [8.96343814e-01 2.79412249e-01 5.85330343e-01] [9.14669657e-01 8.96343814e-01 2.20587751e-01] [9.14669657e-01 1.03656186e-01 7.79412249e-01] [8.53303430e-02 1.03656186e-01 2.20587751e-01] [8.53303430e-02 8.96343814e-01 7.79412249e-01] [7.20587751e-01 9.14669657e-01 3.96343814e-01] [2.79412249e-01 9.14669657e-01 6.03656186e-01] [7.20587751e-01 8.53303430e-02 6.03656186e-01] [2.79412249e-01 8.53303430e-02 3.96343814e-01] [6.89484325e-01 3.31359102e-01 5.28270744e-02] [3.10515675e-01 6.68640898e-01 5.28270744e-02] [3.10515675e-01 3.31359102e-01 9.47172926e-01] [6.89484325e-01 6.68640898e-01 9.47172926e-01] [5.28270744e-02 6.89484325e-01 3.31359102e-01] [5.28270744e-02 3.10515675e-01 6.68640898e-01] [9.47172926e-01 3.10515675e-01 3.31359102e-01] [9.47172926e-01 6.89484325e-01 6.68640898e-01] [3.31359102e-01 5.28270744e-02 6.89484325e-01] [6.68640898e-01 5.28270744e-02 3.10515675e-01] [3.31359102e-01 9.47172926e-01 3.10515675e-01] [6.68640898e-01 9.47172926e-01 6.89484325e-01] [6.89484325e-01 8.31359102e-01 5.52827074e-01] [3.10515675e-01 1.68640898e-01 5.52827074e-01] [3.10515675e-01 8.31359102e-01 4.47172926e-01] [6.89484325e-01 1.68640898e-01 4.47172926e-01] [5.28270744e-02 1.89484325e-01 8.31359102e-01] [5.28270744e-02 8.10515675e-01 1.68640898e-01] [9.47172926e-01 8.10515675e-01 8.31359102e-01] [9.47172926e-01 1.89484325e-01 1.68640898e-01] [3.31359102e-01 5.52827074e-01 1.89484325e-01] [6.68640898e-01 5.52827074e-01 8.10515675e-01] [3.31359102e-01 4.47172926e-01 8.10515675e-01] [6.68640898e-01 4.47172926e-01 1.89484325e-01] [1.89484325e-01 3.31359102e-01 5.52827074e-01] [8.10515675e-01 6.68640898e-01 5.52827074e-01] [8.10515675e-01 3.31359102e-01 4.47172926e-01] [1.89484325e-01 6.68640898e-01 4.47172926e-01] [5.52827074e-01 6.89484325e-01 8.31359102e-01] [5.52827074e-01 3.10515675e-01 1.68640898e-01] [4.47172926e-01 3.10515675e-01 8.31359102e-01] [4.47172926e-01 6.89484325e-01 1.68640898e-01] [8.31359102e-01 5.28270744e-02 1.89484325e-01] [1.68640898e-01 5.28270744e-02 8.10515675e-01] [8.31359102e-01 9.47172926e-01 8.10515675e-01] [1.68640898e-01 9.47172926e-01 1.89484325e-01] [1.89484325e-01 8.31359102e-01 5.28270744e-02] [8.10515675e-01 1.68640898e-01 5.28270744e-02] [8.10515675e-01 8.31359102e-01 9.47172926e-01] [1.89484325e-01 1.68640898e-01 9.47172926e-01] [5.52827074e-01 1.89484325e-01 3.31359102e-01] [5.52827074e-01 8.10515675e-01 6.68640898e-01] [4.47172926e-01 8.10515675e-01 3.31359102e-01] [4.47172926e-01 1.89484325e-01 6.68640898e-01] [8.31359102e-01 5.52827074e-01 6.89484325e-01] [1.68640898e-01 5.52827074e-01 3.10515675e-01] [8.31359102e-01 4.47172926e-01 3.10515675e-01] [1.68640898e-01 4.47172926e-01 6.89484325e-01] [3.10515675e-01 6.68640898e-01 9.47172926e-01] [6.89484325e-01 3.31359102e-01 9.47172926e-01] [6.89484325e-01 6.68640898e-01 5.28270744e-02] [3.10515675e-01 3.31359102e-01 5.28270744e-02] [9.47172926e-01 3.10515675e-01 6.68640898e-01] [9.47172926e-01 6.89484325e-01 3.31359102e-01] [5.28270744e-02 6.89484325e-01 6.68640898e-01] [5.28270744e-02 3.10515675e-01 3.31359102e-01] [6.68640898e-01 9.47172926e-01 3.10515675e-01] [3.31359102e-01 9.47172926e-01 6.89484325e-01] 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[5.52827074e-01 3.10515675e-01 8.31359102e-01] [1.68640898e-01 9.47172926e-01 8.10515675e-01] [8.31359102e-01 9.47172926e-01 1.89484325e-01] [1.68640898e-01 5.28270744e-02 1.89484325e-01] [8.31359102e-01 5.28270744e-02 8.10515675e-01] [8.10515675e-01 1.68640898e-01 9.47172926e-01] [1.89484325e-01 8.31359102e-01 9.47172926e-01] [1.89484325e-01 1.68640898e-01 5.28270744e-02] [8.10515675e-01 8.31359102e-01 5.28270744e-02] [4.47172926e-01 8.10515675e-01 6.68640898e-01] [4.47172926e-01 1.89484325e-01 3.31359102e-01] [5.52827074e-01 1.89484325e-01 6.68640898e-01] [5.52827074e-01 8.10515675e-01 3.31359102e-01] [1.68640898e-01 4.47172926e-01 3.10515675e-01] [8.31359102e-01 4.47172926e-01 6.89484325e-01] [1.68640898e-01 5.52827074e-01 6.89484325e-01] [8.31359102e-01 5.52827074e-01 3.10515675e-01]] cellpar = Cell([[13.705952266642509, 1.643409168353367e-38, 0.0], [-7.448268315800993e-38, 13.705952266642509, 0.0], [0.0, 0.0, 13.705952266642509]]) forces = [[ 9.01007493e-31 -2.48971277e-09 1.20112219e-10] [-4.50503746e-31 2.48971277e-09 1.20112219e-10] [ 1.35299236e-47 -2.48971277e-09 -1.20112219e-10] [ 4.50503746e-31 2.48971277e-09 -1.20112219e-10] [ 1.20112219e-10 1.01363343e-30 -2.48971277e-09] [ 1.20112219e-10 -4.50503746e-31 2.48971277e-09] [-1.20112219e-10 -1.44020290e-49 -2.48971277e-09] [-1.20112219e-10 2.32290994e-31 2.48971277e-09] [-2.48971277e-09 1.20112219e-10 9.01007493e-31] [ 2.48971277e-09 1.20112219e-10 -4.96258033e-31] [-2.48971277e-09 -1.20112219e-10 -5.63129683e-32] [ 2.48971277e-09 -1.20112219e-10 2.25251873e-31] [ 4.50503746e-31 -2.48971277e-09 1.20112219e-10] [-4.50503746e-31 2.48971277e-09 1.20112219e-10] [ 1.35299236e-47 -2.48971277e-09 -1.20112219e-10] [ 9.01007493e-31 2.48971277e-09 -1.20112219e-10] [ 1.20112219e-10 4.50503746e-31 -2.48971277e-09] [ 1.20112219e-10 -4.50503746e-31 2.48971277e-09] [-1.20112219e-10 -1.44020290e-49 -2.48971277e-09] [-1.20112219e-10 -9.01007493e-31 2.48971277e-09] [-2.48971277e-09 1.20112219e-10 4.50503746e-31] [ 2.48971277e-09 1.20112219e-10 -4.50503746e-31] [-2.48971277e-09 -1.20112219e-10 0.00000000e+00] [ 2.48971277e-09 -1.20112219e-10 9.01007493e-31] [ 5.63129683e-31 -2.48971277e-09 1.20112219e-10] [-4.50503746e-31 2.48971277e-09 1.20112219e-10] [ 1.35299236e-47 -2.48971277e-09 -1.20112219e-10] [ 7.88381556e-31 2.48971277e-09 -1.20112219e-10] [ 1.20112219e-10 4.50503746e-31 -2.48971277e-09] [ 1.20112219e-10 -5.06816715e-31 2.48971277e-09] [-1.20112219e-10 -1.44020290e-49 -2.48971277e-09] [-1.20112219e-10 9.01007493e-31 2.48971277e-09] [-2.48971277e-09 1.20112219e-10 9.01007493e-31] [ 2.48971277e-09 1.20112219e-10 -4.50503746e-31] [-2.48971277e-09 -1.20112219e-10 0.00000000e+00] [ 2.48971277e-09 -1.20112219e-10 4.50503746e-31] [ 9.01007493e-31 -2.48971277e-09 1.20112219e-10] [-4.50503746e-31 2.48971277e-09 1.20112219e-10] [ 1.35299236e-47 -2.48971277e-09 -1.20112219e-10] [ 4.50503746e-31 2.48971277e-09 -1.20112219e-10] [ 1.20112219e-10 9.01007493e-31 -2.48971277e-09] [ 1.20112219e-10 -4.50503746e-31 2.48971277e-09] [-1.20112219e-10 -1.44020290e-49 -2.48971277e-09] [-1.20112219e-10 -4.50503746e-31 2.48971277e-09] [-2.48971277e-09 1.20112219e-10 5.63129683e-31] [ 2.48971277e-09 1.20112219e-10 -4.50503746e-31] [-2.48971277e-09 -1.20112219e-10 0.00000000e+00] [ 2.48971277e-09 -1.20112219e-10 7.88381556e-31] [ 6.35551587e-11 3.02405978e-11 4.31902803e-09] [-6.35551587e-11 -3.02405978e-11 4.31902803e-09] [-6.35551587e-11 3.02405978e-11 -4.31902803e-09] [ 6.35551587e-11 -3.02405978e-11 -4.31902803e-09] [ 4.31902803e-09 6.35551587e-11 3.02405978e-11] [ 4.31902803e-09 -6.35551587e-11 -3.02405978e-11] [-4.31902803e-09 -6.35551587e-11 3.02405978e-11] [-4.31902803e-09 6.35551587e-11 -3.02405978e-11] [ 3.02405978e-11 4.31902803e-09 6.35551587e-11] [-3.02405978e-11 4.31902803e-09 -6.35551587e-11] [ 3.02405978e-11 -4.31902803e-09 -6.35551587e-11] [-3.02405978e-11 -4.31902803e-09 6.35551587e-11] [ 6.35551587e-11 3.02405978e-11 4.31902803e-09] [-6.35551587e-11 -3.02405978e-11 4.31902803e-09] [-6.35551587e-11 3.02405978e-11 -4.31902803e-09] [ 6.35551587e-11 -3.02405978e-11 -4.31902803e-09] [ 4.31902803e-09 6.35551587e-11 3.02405978e-11] [ 4.31902803e-09 -6.35551587e-11 -3.02405978e-11] [-4.31902803e-09 -6.35551587e-11 3.02405978e-11] [-4.31902803e-09 6.35551587e-11 -3.02405978e-11] [ 3.02405978e-11 4.31902803e-09 6.35551587e-11] [-3.02405978e-11 4.31902803e-09 -6.35551587e-11] [ 3.02405978e-11 -4.31902803e-09 -6.35551587e-11] [-3.02405978e-11 -4.31902803e-09 6.35551587e-11] [ 6.35551587e-11 3.02405978e-11 4.31902803e-09] [-6.35551587e-11 -3.02405978e-11 4.31902803e-09] [-6.35551587e-11 3.02405978e-11 -4.31902803e-09] [ 6.35551587e-11 -3.02405978e-11 -4.31902803e-09] [ 4.31902803e-09 6.35551587e-11 3.02405978e-11] [ 4.31902803e-09 -6.35551587e-11 -3.02405978e-11] [-4.31902803e-09 -6.35551587e-11 3.02405978e-11] [-4.31902803e-09 6.35551587e-11 -3.02405978e-11] [ 3.02405978e-11 4.31902803e-09 6.35551587e-11] [-3.02405978e-11 4.31902803e-09 -6.35551587e-11] [ 3.02405978e-11 -4.31902803e-09 -6.35551587e-11] [-3.02405978e-11 -4.31902803e-09 6.35551587e-11] [ 6.35551587e-11 3.02405978e-11 4.31902803e-09] [-6.35551587e-11 -3.02405978e-11 4.31902803e-09] [-6.35551587e-11 3.02405978e-11 -4.31902803e-09] [ 6.35551587e-11 -3.02405978e-11 -4.31902803e-09] [ 4.31902803e-09 6.35551587e-11 3.02405978e-11] [ 4.31902803e-09 -6.35551587e-11 -3.02405978e-11] [-4.31902803e-09 -6.35551587e-11 3.02405978e-11] [-4.31902803e-09 6.35551587e-11 -3.02405978e-11] [ 3.02405978e-11 4.31902803e-09 6.35551587e-11] [-3.02405978e-11 4.31902803e-09 -6.35551587e-11] [ 3.02405978e-11 -4.31902803e-09 -6.35551587e-11] [-3.02405978e-11 -4.31902803e-09 6.35551587e-11] [-6.35551587e-11 -3.02405978e-11 -4.31902803e-09] [ 6.35551587e-11 3.02405978e-11 -4.31902803e-09] [ 6.35551587e-11 -3.02405978e-11 4.31902803e-09] [-6.35551587e-11 3.02405978e-11 4.31902803e-09] [-4.31902803e-09 -6.35551587e-11 -3.02405978e-11] [-4.31902803e-09 6.35551587e-11 3.02405978e-11] [ 4.31902803e-09 6.35551587e-11 -3.02405978e-11] [ 4.31902803e-09 -6.35551587e-11 3.02405978e-11] [-3.02405978e-11 -4.31902803e-09 -6.35551587e-11] [ 3.02405978e-11 -4.31902803e-09 6.35551587e-11] [-3.02405978e-11 4.31902803e-09 6.35551587e-11] [ 3.02405978e-11 4.31902803e-09 -6.35551587e-11] [-6.35551587e-11 -3.02405978e-11 -4.31902803e-09] [ 6.35551587e-11 3.02405978e-11 -4.31902803e-09] [ 6.35551587e-11 -3.02405978e-11 4.31902803e-09] [-6.35551587e-11 3.02405978e-11 4.31902803e-09] [-4.31902803e-09 -6.35551587e-11 -3.02405978e-11] [-4.31902803e-09 6.35551587e-11 3.02405978e-11] [ 4.31902803e-09 6.35551587e-11 -3.02405978e-11] [ 4.31902803e-09 -6.35551587e-11 3.02405978e-11] [-3.02405978e-11 -4.31902803e-09 -6.35551587e-11] [ 3.02405978e-11 -4.31902803e-09 6.35551587e-11] [-3.02405978e-11 4.31902803e-09 6.35551587e-11] [ 3.02405978e-11 4.31902803e-09 -6.35551587e-11] [-6.35551587e-11 -3.02405978e-11 -4.31902803e-09] [ 6.35551587e-11 3.02405978e-11 -4.31902803e-09] [ 6.35551587e-11 -3.02405978e-11 4.31902803e-09] [-6.35551587e-11 3.02405978e-11 4.31902803e-09] [-4.31902803e-09 -6.35551587e-11 -3.02405978e-11] [-4.31902803e-09 6.35551587e-11 3.02405978e-11] [ 4.31902803e-09 6.35551587e-11 -3.02405978e-11] [ 4.31902803e-09 -6.35551587e-11 3.02405978e-11] [-3.02405978e-11 -4.31902803e-09 -6.35551587e-11] [ 3.02405978e-11 -4.31902803e-09 6.35551587e-11] [-3.02405978e-11 4.31902803e-09 6.35551587e-11] [ 3.02405978e-11 4.31902803e-09 -6.35551587e-11] [-6.35551587e-11 -3.02405978e-11 -4.31902803e-09] [ 6.35551587e-11 3.02405978e-11 -4.31902803e-09] [ 6.35551587e-11 -3.02405978e-11 4.31902803e-09] [-6.35551587e-11 3.02405978e-11 4.31902803e-09] [-4.31902803e-09 -6.35551587e-11 -3.02405978e-11] [-4.31902803e-09 6.35551587e-11 3.02405978e-11] [ 4.31902803e-09 6.35551587e-11 -3.02405978e-11] [ 4.31902803e-09 -6.35551587e-11 3.02405978e-11] [-3.02405978e-11 -4.31902803e-09 -6.35551587e-11] [ 3.02405978e-11 -4.31902803e-09 6.35551587e-11] [-3.02405978e-11 4.31902803e-09 6.35551587e-11] [ 3.02405978e-11 4.31902803e-09 -6.35551587e-11] [ 8.49652824e-10 1.85968762e-09 1.00885322e-09] [-8.49652824e-10 -1.85968762e-09 1.00885322e-09] [-8.49652824e-10 1.85968762e-09 -1.00885322e-09] [ 8.49652824e-10 -1.85968762e-09 -1.00885322e-09] [ 1.00885322e-09 8.49652824e-10 1.85968762e-09] [ 1.00885322e-09 -8.49652824e-10 -1.85968762e-09] [-1.00885322e-09 -8.49652824e-10 1.85968762e-09] [-1.00885322e-09 8.49652824e-10 -1.85968762e-09] [ 1.85968762e-09 1.00885322e-09 8.49652824e-10] [-1.85968762e-09 1.00885322e-09 -8.49652824e-10] [ 1.85968762e-09 -1.00885322e-09 -8.49652824e-10] [-1.85968762e-09 -1.00885322e-09 8.49652824e-10] [ 8.49652824e-10 1.85968762e-09 1.00885322e-09] [-8.49652824e-10 -1.85968762e-09 1.00885322e-09] [-8.49652824e-10 1.85968762e-09 -1.00885322e-09] [ 8.49652824e-10 -1.85968762e-09 -1.00885322e-09] [ 1.00885322e-09 8.49652824e-10 1.85968762e-09] [ 1.00885322e-09 -8.49652824e-10 -1.85968762e-09] [-1.00885322e-09 -8.49652824e-10 1.85968762e-09] [-1.00885322e-09 8.49652824e-10 -1.85968762e-09] [ 1.85968762e-09 1.00885322e-09 8.49652824e-10] [-1.85968762e-09 1.00885322e-09 -8.49652824e-10] [ 1.85968762e-09 -1.00885322e-09 -8.49652824e-10] [-1.85968762e-09 -1.00885322e-09 8.49652824e-10] [ 8.49652824e-10 1.85968762e-09 1.00885322e-09] [-8.49652824e-10 -1.85968762e-09 1.00885322e-09] [-8.49652824e-10 1.85968762e-09 -1.00885322e-09] [ 8.49652824e-10 -1.85968762e-09 -1.00885322e-09] [ 1.00885322e-09 8.49652824e-10 1.85968762e-09] [ 1.00885322e-09 -8.49652824e-10 -1.85968762e-09] [-1.00885322e-09 -8.49652824e-10 1.85968762e-09] [-1.00885322e-09 8.49652824e-10 -1.85968762e-09] [ 1.85968762e-09 1.00885322e-09 8.49652824e-10] [-1.85968762e-09 1.00885322e-09 -8.49652824e-10] [ 1.85968762e-09 -1.00885322e-09 -8.49652824e-10] [-1.85968762e-09 -1.00885322e-09 8.49652824e-10] [ 8.49652824e-10 1.85968762e-09 1.00885322e-09] [-8.49652824e-10 -1.85968762e-09 1.00885322e-09] [-8.49652824e-10 1.85968762e-09 -1.00885322e-09] [ 8.49652824e-10 -1.85968762e-09 -1.00885322e-09] [ 1.00885322e-09 8.49652824e-10 1.85968762e-09] [ 1.00885322e-09 -8.49652824e-10 -1.85968762e-09] [-1.00885322e-09 -8.49652824e-10 1.85968762e-09] [-1.00885322e-09 8.49652824e-10 -1.85968762e-09] [ 1.85968762e-09 1.00885322e-09 8.49652824e-10] [-1.85968762e-09 1.00885322e-09 -8.49652824e-10] [ 1.85968762e-09 -1.00885322e-09 -8.49652824e-10] [-1.85968762e-09 -1.00885322e-09 8.49652824e-10] [-8.49652824e-10 -1.85968762e-09 -1.00885322e-09] [ 8.49652824e-10 1.85968762e-09 -1.00885322e-09] [ 8.49652824e-10 -1.85968762e-09 1.00885322e-09] [-8.49652824e-10 1.85968762e-09 1.00885322e-09] [-1.00885322e-09 -8.49652824e-10 -1.85968762e-09] [-1.00885322e-09 8.49652824e-10 1.85968762e-09] [ 1.00885322e-09 8.49652824e-10 -1.85968762e-09] [ 1.00885322e-09 -8.49652824e-10 1.85968762e-09] [-1.85968762e-09 -1.00885322e-09 -8.49652824e-10] [ 1.85968762e-09 -1.00885322e-09 8.49652824e-10] [-1.85968762e-09 1.00885322e-09 8.49652824e-10] [ 1.85968762e-09 1.00885322e-09 -8.49652824e-10] [-8.49652824e-10 -1.85968762e-09 -1.00885322e-09] [ 8.49652824e-10 1.85968762e-09 -1.00885322e-09] [ 8.49652824e-10 -1.85968762e-09 1.00885322e-09] [-8.49652824e-10 1.85968762e-09 1.00885322e-09] [-1.00885322e-09 -8.49652824e-10 -1.85968762e-09] [-1.00885322e-09 8.49652824e-10 1.85968762e-09] [ 1.00885322e-09 8.49652824e-10 -1.85968762e-09] [ 1.00885322e-09 -8.49652824e-10 1.85968762e-09] [-1.85968762e-09 -1.00885322e-09 -8.49652824e-10] [ 1.85968762e-09 -1.00885322e-09 8.49652824e-10] [-1.85968762e-09 1.00885322e-09 8.49652824e-10] [ 1.85968762e-09 1.00885322e-09 -8.49652824e-10] [-8.49652824e-10 -1.85968762e-09 -1.00885322e-09] [ 8.49652824e-10 1.85968762e-09 -1.00885322e-09] [ 8.49652824e-10 -1.85968762e-09 1.00885322e-09] [-8.49652824e-10 1.85968762e-09 1.00885322e-09] [-1.00885322e-09 -8.49652824e-10 -1.85968762e-09] [-1.00885322e-09 8.49652824e-10 1.85968762e-09] [ 1.00885322e-09 8.49652824e-10 -1.85968762e-09] [ 1.00885322e-09 -8.49652824e-10 1.85968762e-09] [-1.85968762e-09 -1.00885322e-09 -8.49652824e-10] [ 1.85968762e-09 -1.00885322e-09 8.49652824e-10] [-1.85968762e-09 1.00885322e-09 8.49652824e-10] [ 1.85968762e-09 1.00885322e-09 -8.49652824e-10] [-8.49652824e-10 -1.85968762e-09 -1.00885322e-09] [ 8.49652824e-10 1.85968762e-09 -1.00885322e-09] [ 8.49652824e-10 -1.85968762e-09 1.00885322e-09] [-8.49652824e-10 1.85968762e-09 1.00885322e-09] [-1.00885322e-09 -8.49652824e-10 -1.85968762e-09] [-1.00885322e-09 8.49652824e-10 1.85968762e-09] [ 1.00885322e-09 8.49652824e-10 -1.85968762e-09] [ 1.00885322e-09 -8.49652824e-10 1.85968762e-09] [-1.85968762e-09 -1.00885322e-09 -8.49652824e-10] [ 1.85968762e-09 -1.00885322e-09 8.49652824e-10] [-1.85968762e-09 1.00885322e-09 8.49652824e-10] [ 1.85968762e-09 1.00885322e-09 -8.49652824e-10]] stress = [-1.91196030e-11 -1.91196030e-11 -1.91196030e-11 0.00000000e+00 0.00000000e+00 6.99891555e-34] energy per atom = -6.814245673819602 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0