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 17:05:50 -1633.588288 0.509207 BFGS: 1 17:05:56 -1633.620308 0.474741 BFGS: 2 17:06:04 -1633.819402 0.076088 BFGS: 3 17:06:13 -1633.825540 0.068506 BFGS: 4 17:06:24 -1633.840279 0.029823 BFGS: 5 17:06:33 -1633.840620 0.027146 BFGS: 6 17:06:37 -1633.840746 0.026299 BFGS: 7 17:06:41 -1633.840853 0.025882 BFGS: 8 17:06:44 -1633.840978 0.025733 BFGS: 9 17:06:49 -1633.841150 0.025831 BFGS: 10 17:06:52 -1633.841493 0.026156 BFGS: 11 17:06:56 -1633.842131 0.026725 BFGS: 12 17:07:00 -1633.843119 0.027366 BFGS: 13 17:07:03 -1633.844217 0.027676 BFGS: 14 17:07:05 -1633.845237 0.027489 BFGS: 15 17:07:07 -1633.846534 0.031890 BFGS: 16 17:07:08 -1633.849032 0.045144 BFGS: 17 17:07:10 -1633.851734 0.054171 BFGS: 18 17:07:12 -1633.854666 0.059991 BFGS: 19 17:07:13 -1633.857767 0.064300 BFGS: 20 17:07:15 -1633.860990 0.067579 BFGS: 21 17:07:17 -1633.864303 0.070205 BFGS: 22 17:07:19 -1633.867685 0.072364 BFGS: 23 17:07:21 -1633.871121 0.074186 BFGS: 24 17:07:23 -1633.874600 0.075754 BFGS: 25 17:07:25 -1633.878114 0.077126 BFGS: 26 17:07:27 -1633.881658 0.078343 BFGS: 27 17:07:29 -1633.885228 0.079434 BFGS: 28 17:07:31 -1633.888819 0.080423 BFGS: 29 17:07:33 -1633.892429 0.081325 BFGS: 30 17:07:34 -1633.896056 0.082156 BFGS: 31 17:07:37 -1633.899698 0.082925 BFGS: 32 17:07:39 -1633.903354 0.083642 BFGS: 33 17:07:42 -1633.907022 0.084312 BFGS: 34 17:07:45 -1633.910701 0.084942 BFGS: 35 17:07:47 -1633.914390 0.085538 BFGS: 36 17:07:49 -1633.918089 0.086102 BFGS: 37 17:07:51 -1633.921796 0.086640 BFGS: 38 17:07:53 -1633.925512 0.087154 BFGS: 39 17:07:54 -1633.929235 0.087648 BFGS: 40 17:07:56 -1633.932965 0.088123 BFGS: 41 17:07:58 -1633.936702 0.088583 BFGS: 42 17:07:59 -1633.940444 0.089030 BFGS: 43 17:08:01 -1633.944192 0.089467 BFGS: 44 17:08:02 -1633.947944 0.089897 BFGS: 45 17:08:04 -1633.951702 0.090316 BFGS: 46 17:08:05 -1633.955468 0.090721 BFGS: 47 17:08:07 -1633.959244 0.091110 BFGS: 48 17:08:08 -1633.963030 0.091481 BFGS: 49 17:08:10 -1633.966827 0.091835 BFGS: 50 17:08:11 -1633.970635 0.092171 BFGS: 51 17:08:13 -1633.974456 0.092489 BFGS: 52 17:08:14 -1633.978290 0.092788 BFGS: 53 17:08:16 -1633.982137 0.093069 BFGS: 54 17:08:17 -1633.985998 0.093333 BFGS: 55 17:08:18 -1633.989873 0.093578 BFGS: 56 17:08:20 -1633.993762 0.093806 BFGS: 57 17:08:21 -1633.997666 0.094017 BFGS: 58 17:08:23 -1634.001585 0.094211 BFGS: 59 17:08:24 -1634.005520 0.094389 BFGS: 60 17:08:25 -1634.009471 0.094550 BFGS: 61 17:08:27 -1634.013438 0.094694 BFGS: 62 17:08:28 -1634.017421 0.094824 BFGS: 63 17:08:30 -1634.021422 0.094938 BFGS: 64 17:08:31 -1634.025439 0.095036 BFGS: 65 17:08:32 -1634.029475 0.095120 BFGS: 66 17:08:34 -1634.033527 0.095190 BFGS: 67 17:08:35 -1634.037598 0.095246 BFGS: 68 17:08:37 -1634.041688 0.095288 BFGS: 69 17:08:38 -1634.045795 0.095316 BFGS: 70 17:08:40 -1634.049922 0.095331 BFGS: 71 17:08:42 -1634.054068 0.095334 BFGS: 72 17:08:43 -1634.058233 0.095324 BFGS: 73 17:08:45 -1634.062418 0.095302 BFGS: 74 17:08:46 -1634.066623 0.095268 BFGS: 75 17:08:48 -1634.070848 0.095222 BFGS: 76 17:08:50 -1634.075094 0.095166 BFGS: 77 17:08:51 -1634.079360 0.095098 BFGS: 78 17:08:53 -1634.083647 0.095019 BFGS: 79 17:08:54 -1634.087956 0.094930 BFGS: 80 17:08:56 -1634.092285 0.094832 BFGS: 81 17:08:58 -1634.096637 0.094723 BFGS: 82 17:08:59 -1634.101010 0.094604 BFGS: 83 17:09:01 -1634.105405 0.094484 BFGS: 84 17:09:02 -1634.109823 0.094411 BFGS: 85 17:09:04 -1634.114263 0.094327 BFGS: 86 17:09:05 -1634.118726 0.094233 BFGS: 87 17:09:07 -1634.123211 0.094129 BFGS: 88 17:09:08 -1634.127720 0.094016 BFGS: 89 17:09:10 -1634.132252 0.093894 BFGS: 90 17:09:11 -1634.136808 0.093762 BFGS: 91 17:09:13 -1634.141387 0.093622 BFGS: 92 17:09:15 -1634.145990 0.093474 BFGS: 93 17:09:17 -1634.150617 0.093318 BFGS: 94 17:09:19 -1634.155268 0.093153 BFGS: 95 17:09:21 -1634.159944 0.092981 BFGS: 96 17:09:22 -1634.164644 0.092802 BFGS: 97 17:09:24 -1634.169368 0.092616 BFGS: 98 17:09:26 -1634.174118 0.092423 BFGS: 99 17:09:28 -1634.178892 0.092223 BFGS: 100 17:09:30 -1634.183691 0.092017 BFGS: 101 17:09:32 -1634.188515 0.091805 BFGS: 102 17:09:34 -1634.193364 0.091587 BFGS: 103 17:09:36 -1634.198238 0.091364 BFGS: 104 17:09:38 -1634.203138 0.091135 BFGS: 105 17:09:40 -1634.208063 0.090901 BFGS: 106 17:09:42 -1634.213014 0.090662 BFGS: 107 17:09:43 -1634.217990 0.090419 BFGS: 108 17:09:45 -1634.222991 0.090171 BFGS: 109 17:09:46 -1634.228018 0.089920 BFGS: 110 17:09:48 -1634.233071 0.089664 BFGS: 111 17:09:50 -1634.238149 0.089404 BFGS: 112 17:09:51 -1634.243252 0.089141 BFGS: 113 17:09:53 -1634.248381 0.088875 BFGS: 114 17:09:54 -1634.253535 0.088606 BFGS: 115 17:09:56 -1634.258715 0.088334 BFGS: 116 17:09:57 -1634.263920 0.088059 BFGS: 117 17:09:59 -1634.269150 0.087782 BFGS: 118 17:10:01 -1634.274405 0.087503 BFGS: 119 17:10:02 -1634.279685 0.087222 BFGS: 120 17:10:04 -1634.284990 0.086939 BFGS: 121 17:10:05 -1634.290313 0.086655 BFGS: 122 17:10:07 -1634.295649 0.086334 BFGS: 123 17:10:08 -1634.300991 0.086018 BFGS: 124 17:10:10 -1634.306340 0.085718 BFGS: 125 17:10:11 -1634.311694 0.085431 BFGS: 126 17:10:12 -1634.317053 0.085155 BFGS: 127 17:10:13 -1634.322419 0.084889 BFGS: 128 17:10:14 -1634.327790 0.084632 BFGS: 129 17:10:15 -1634.333167 0.084383 BFGS: 130 17:10:16 -1634.338551 0.084141 BFGS: 131 17:10:17 -1634.343941 0.083905 BFGS: 132 17:10:18 -1634.349338 0.083675 BFGS: 133 17:10:19 -1634.354740 0.083450 BFGS: 134 17:10:21 -1634.360149 0.083231 BFGS: 135 17:10:22 -1634.365564 0.083017 BFGS: 136 17:10:23 -1634.370985 0.082807 BFGS: 137 17:10:25 -1634.376412 0.082603 BFGS: 138 17:10:26 -1634.381844 0.082403 BFGS: 139 17:10:28 -1634.387282 0.082207 BFGS: 140 17:10:29 -1634.392724 0.082016 BFGS: 141 17:10:31 -1634.398171 0.081830 BFGS: 142 17:10:32 -1634.403623 0.081647 BFGS: 143 17:10:34 -1634.409078 0.081470 BFGS: 144 17:10:35 -1634.414537 0.081296 BFGS: 145 17:10:36 -1634.419999 0.081128 BFGS: 146 17:10:38 -1634.425463 0.080963 BFGS: 147 17:10:39 -1634.430929 0.080804 BFGS: 148 17:10:40 -1634.436397 0.080649 BFGS: 149 17:10:42 -1634.441865 0.080499 BFGS: 150 17:10:43 -1634.447334 0.080353 BFGS: 151 17:10:45 -1634.452802 0.080213 BFGS: 152 17:10:46 -1634.458268 0.080078 BFGS: 153 17:10:48 -1634.463733 0.079948 BFGS: 154 17:10:49 -1634.469196 0.079821 BFGS: 155 17:10:50 -1634.474657 0.079698 BFGS: 156 17:10:52 -1634.480117 0.079577 BFGS: 157 17:10:53 -1634.485574 0.079456 BFGS: 158 17:10:54 -1634.491027 0.079336 BFGS: 159 17:10:56 -1634.496477 0.079215 BFGS: 160 17:10:57 -1634.501922 0.079092 BFGS: 161 17:10:58 -1634.507363 0.078967 BFGS: 162 17:11:00 -1634.512797 0.078843 BFGS: 163 17:11:01 -1634.518224 0.078721 BFGS: 164 17:11:02 -1634.523644 0.078600 BFGS: 165 17:11:04 -1634.529057 0.078482 BFGS: 166 17:11:05 -1634.534462 0.078367 BFGS: 167 17:11:07 -1634.539861 0.078253 BFGS: 168 17:11:08 -1634.545252 0.078142 BFGS: 169 17:11:09 -1634.550636 0.078034 BFGS: 170 17:11:11 -1634.556014 0.077928 BFGS: 171 17:11:12 -1634.561385 0.077824 BFGS: 172 17:11:14 -1634.566749 0.077723 BFGS: 173 17:11:15 -1634.572106 0.077625 BFGS: 174 17:11:16 -1634.577457 0.077529 BFGS: 175 17:11:18 -1634.582802 0.077435 BFGS: 176 17:11:20 -1634.588140 0.077344 BFGS: 177 17:11:22 -1634.593472 0.077255 BFGS: 178 17:11:25 -1634.598798 0.077169 BFGS: 179 17:11:28 -1634.604118 0.077085 BFGS: 180 17:11:32 -1634.609432 0.077004 BFGS: 181 17:11:35 -1634.614740 0.076925 BFGS: 182 17:11:37 -1634.620042 0.076848 BFGS: 183 17:11:39 -1634.625338 0.076773 BFGS: 184 17:11:41 -1634.630625 0.076767 BFGS: 185 17:11:42 -1634.635895 0.076803 BFGS: 186 17:11:43 -1634.641161 0.076747 BFGS: 187 17:11:45 -1634.646400 0.076673 BFGS: 188 17:11:46 -1634.651606 0.076579 BFGS: 189 17:11:48 -1634.656775 0.076466 BFGS: 190 17:11:49 -1634.661907 0.076333 BFGS: 191 17:11:50 -1634.667002 0.076182 BFGS: 192 17:11:52 -1634.672060 0.076015 BFGS: 193 17:11:53 -1634.677081 0.075832 BFGS: 194 17:11:55 -1634.682065 0.075634 BFGS: 195 17:11:56 -1634.687012 0.075422 BFGS: 196 17:11:58 -1634.691924 0.075198 BFGS: 197 17:11:59 -1634.696799 0.074962 BFGS: 198 17:12:01 -1634.701639 0.074714 BFGS: 199 17:12:02 -1634.706444 0.074456 BFGS: 200 17:12:04 -1634.711213 0.074188 BFGS: 201 17:12:05 -1634.715948 0.073912 BFGS: 202 17:12:07 -1634.720649 0.073626 BFGS: 203 17:12:09 -1634.725316 0.073333 BFGS: 204 17:12:11 -1634.729949 0.073033 BFGS: 205 17:12:13 -1634.734549 0.072726 BFGS: 206 17:12:14 -1634.739117 0.072412 BFGS: 207 17:12:16 -1634.743652 0.072094 BFGS: 208 17:12:18 -1634.748155 0.071770 BFGS: 209 17:12:19 -1634.752626 0.071442 BFGS: 210 17:12:21 -1634.757067 0.071109 BFGS: 211 17:12:23 -1634.761476 0.070774 BFGS: 212 17:12:25 -1634.765856 0.070435 BFGS: 213 17:12:28 -1634.770206 0.070093 BFGS: 214 17:12:30 -1634.774527 0.069750 BFGS: 215 17:12:33 -1634.778818 0.069405 BFGS: 216 17:12:35 -1634.783082 0.069059 BFGS: 217 17:12:37 -1634.787318 0.068712 BFGS: 218 17:12:39 -1634.791526 0.068364 BFGS: 219 17:12:41 -1634.795708 0.068017 BFGS: 220 17:12:43 -1634.799864 0.067670 BFGS: 221 17:12:46 -1634.803993 0.067323 BFGS: 222 17:12:48 -1634.808098 0.066978 BFGS: 223 17:12:51 -1634.812178 0.066635 BFGS: 224 17:12:53 -1634.816234 0.066293 BFGS: 225 17:12:56 -1634.820266 0.065954 BFGS: 226 17:12:58 -1634.824275 0.065617 BFGS: 227 17:13:00 -1634.828262 0.065283 BFGS: 228 17:13:01 -1634.832227 0.064952 BFGS: 229 17:13:03 -1634.836171 0.064624 BFGS: 230 17:13:04 -1634.840094 0.064300 BFGS: 231 17:13:06 -1634.843998 0.063981 BFGS: 232 17:13:07 -1634.847881 0.063665 BFGS: 233 17:13:09 -1634.851746 0.063354 BFGS: 234 17:13:10 -1634.855593 0.063048 BFGS: 235 17:13:12 -1634.859422 0.062747 BFGS: 236 17:13:13 -1634.863234 0.062451 BFGS: 237 17:13:15 -1634.867030 0.062161 BFGS: 238 17:13:16 -1634.870810 0.061876 BFGS: 239 17:13:18 -1634.874574 0.061598 BFGS: 240 17:13:19 -1634.878324 0.061325 BFGS: 241 17:13:21 -1634.882061 0.061059 BFGS: 242 17:13:22 -1634.885784 0.060799 BFGS: 243 17:13:24 -1634.889494 0.060545 BFGS: 244 17:13:25 -1634.893192 0.060299 BFGS: 245 17:13:26 -1634.896879 0.060059 BFGS: 246 17:13:28 -1634.900556 0.059827 BFGS: 247 17:13:29 -1634.904222 0.059602 BFGS: 248 17:13:31 -1634.907879 0.059384 BFGS: 249 17:13:32 -1634.911526 0.059173 BFGS: 250 17:13:33 -1634.915166 0.058970 BFGS: 251 17:13:35 -1634.918798 0.058775 BFGS: 252 17:13:36 -1634.922423 0.058587 BFGS: 253 17:13:38 -1634.926042 0.058407 BFGS: 254 17:13:39 -1634.929655 0.058235 BFGS: 255 17:13:40 -1634.933263 0.058071 BFGS: 256 17:13:42 -1634.936866 0.057915 BFGS: 257 17:13:43 -1634.940465 0.057767 BFGS: 258 17:13:45 -1634.944062 0.057627 BFGS: 259 17:13:46 -1634.947655 0.057495 BFGS: 260 17:13:47 -1634.951246 0.057373 BFGS: 261 17:13:49 -1634.954836 0.057259 BFGS: 262 17:13:50 -1634.958425 0.057152 BFGS: 263 17:13:52 -1634.962016 0.057051 BFGS: 264 17:13:53 -1634.965607 0.056955 BFGS: 265 17:13:55 -1634.969201 0.056864 BFGS: 266 17:13:56 -1634.972798 0.056776 BFGS: 267 17:13:57 -1634.976399 0.056691 BFGS: 268 17:13:59 -1634.980003 0.056609 BFGS: 269 17:14:00 -1634.983613 0.056529 BFGS: 270 17:14:02 -1634.987228 0.056450 BFGS: 271 17:14:03 -1634.990848 0.056373 BFGS: 272 17:14:05 -1634.994476 0.056296 BFGS: 273 17:14:06 -1634.998110 0.056220 BFGS: 274 17:14:07 -1635.001752 0.056145 BFGS: 275 17:14:09 -1635.005403 0.056069 BFGS: 276 17:14:10 -1635.009061 0.055994 BFGS: 277 17:14:11 -1635.012729 0.055918 BFGS: 278 17:14:13 -1635.016406 0.055841 BFGS: 279 17:14:14 -1635.020092 0.055764 BFGS: 280 17:14:15 -1635.023789 0.055687 BFGS: 281 17:14:17 -1635.027496 0.055608 BFGS: 282 17:14:18 -1635.031215 0.055529 BFGS: 283 17:14:20 -1635.034944 0.055449 BFGS: 284 17:14:21 -1635.038684 0.055367 BFGS: 285 17:14:22 -1635.042437 0.055285 BFGS: 286 17:14:24 -1635.046201 0.055201 BFGS: 287 17:14:25 -1635.049977 0.055116 BFGS: 288 17:14:26 -1635.053765 0.055030 BFGS: 289 17:14:28 -1635.057566 0.054944 BFGS: 290 17:14:29 -1635.061379 0.054856 BFGS: 291 17:14:31 -1635.065205 0.054767 BFGS: 292 17:14:32 -1635.069044 0.054677 BFGS: 293 17:14:33 -1635.072895 0.054586 BFGS: 294 17:14:35 -1635.076759 0.054494 BFGS: 295 17:14:36 -1635.080636 0.054402 BFGS: 296 17:14:38 -1635.084525 0.054309 BFGS: 297 17:14:39 -1635.088426 0.054216 BFGS: 298 17:14:40 -1635.092341 0.054122 BFGS: 299 17:14:42 -1635.096267 0.054028 BFGS: 300 17:14:43 -1635.100205 0.053934 BFGS: 301 17:14:45 -1635.104155 0.053840 BFGS: 302 17:14:46 -1635.108117 0.053746 BFGS: 303 17:14:48 -1635.112090 0.053653 BFGS: 304 17:14:49 -1635.116073 0.053560 BFGS: 305 17:14:50 -1635.120068 0.053467 BFGS: 306 17:14:52 -1635.124072 0.053375 BFGS: 307 17:14:53 -1635.128086 0.053284 BFGS: 308 17:14:54 -1635.132110 0.053194 BFGS: 309 17:14:56 -1635.136142 0.053105 BFGS: 310 17:14:57 -1635.140182 0.053018 BFGS: 311 17:14:58 -1635.144229 0.052933 BFGS: 312 17:15:00 -1635.148283 0.052850 BFGS: 313 17:15:01 -1635.152343 0.052769 BFGS: 314 17:15:03 -1635.156409 0.052691 BFGS: 315 17:15:04 -1635.160480 0.052617 BFGS: 316 17:15:05 -1635.164557 0.052548 BFGS: 317 17:15:07 -1635.168639 0.052484 BFGS: 318 17:15:09 -1635.172726 0.052424 BFGS: 319 17:15:11 -1635.176818 0.052368 BFGS: 320 17:15:13 -1635.180914 0.052316 BFGS: 321 17:15:14 -1635.185015 0.052268 BFGS: 322 17:15:16 -1635.189120 0.052225 BFGS: 323 17:15:17 -1635.193230 0.052186 BFGS: 324 17:15:19 -1635.197342 0.052151 BFGS: 325 17:15:20 -1635.201458 0.052121 BFGS: 326 17:15:22 -1635.205577 0.052095 BFGS: 327 17:15:23 -1635.209698 0.052074 BFGS: 328 17:15:24 -1635.213821 0.052058 BFGS: 329 17:15:26 -1635.217946 0.052047 BFGS: 330 17:15:27 -1635.222072 0.052041 BFGS: 331 17:15:28 -1635.226197 0.052040 BFGS: 332 17:15:30 -1635.230323 0.052046 BFGS: 333 17:15:31 -1635.234448 0.052057 BFGS: 334 17:15:33 -1635.238571 0.052073 BFGS: 335 17:15:34 -1635.242693 0.052094 BFGS: 336 17:15:35 -1635.246813 0.052120 BFGS: 337 17:15:37 -1635.250931 0.052149 BFGS: 338 17:15:38 -1635.255045 0.052180 BFGS: 339 17:15:39 -1635.259155 0.052215 BFGS: 340 17:15:41 -1635.263261 0.052250 BFGS: 341 17:15:42 -1635.267362 0.052288 BFGS: 342 17:15:43 -1635.271456 0.052326 BFGS: 343 17:15:44 -1635.275543 0.052364 BFGS: 344 17:15:46 -1635.279623 0.052402 BFGS: 345 17:15:47 -1635.283693 0.052440 BFGS: 346 17:15:49 -1635.287754 0.052477 BFGS: 347 17:15:50 -1635.291804 0.052512 BFGS: 348 17:15:51 -1635.295842 0.052545 BFGS: 349 17:15:53 -1635.299867 0.052576 BFGS: 350 17:15:54 -1635.303879 0.052604 BFGS: 351 17:15:56 -1635.307874 0.052628 BFGS: 352 17:15:57 -1635.311853 0.052675 BFGS: 353 17:15:58 -1635.315785 0.052818 BFGS: 354 17:15:59 -1635.319666 0.052931 BFGS: 355 17:16:00 -1635.323492 0.053025 BFGS: 356 17:16:03 -1635.327263 0.053085 BFGS: 357 17:16:06 -1635.330975 0.053104 BFGS: 358 17:16:09 -1635.334627 0.053082 BFGS: 359 17:16:11 -1635.338219 0.053020 BFGS: 360 17:16:13 -1635.341747 0.052918 BFGS: 361 17:16:17 -1635.345212 0.052779 BFGS: 362 17:16:18 -1635.348611 0.052603 BFGS: 363 17:16:19 -1635.351944 0.052390 BFGS: 364 17:16:20 -1635.355209 0.052142 BFGS: 365 17:16:22 -1635.358404 0.051858 BFGS: 366 17:16:23 -1635.361528 0.051538 BFGS: 367 17:16:24 -1635.364580 0.051181 BFGS: 368 17:16:26 -1635.367557 0.050784 BFGS: 369 17:16:27 -1635.370461 0.050346 BFGS: 370 17:16:28 -1635.373289 0.049870 BFGS: 371 17:16:30 -1635.376042 0.049357 BFGS: 372 17:16:31 -1635.378719 0.048805 BFGS: 373 17:16:32 -1635.381320 0.048217 BFGS: 374 17:16:33 -1635.383844 0.047591 BFGS: 375 17:16:35 -1635.386292 0.046928 BFGS: 376 17:16:36 -1635.388664 0.046227 BFGS: 377 17:16:38 -1635.390958 0.045489 BFGS: 378 17:16:40 -1635.393175 0.044714 BFGS: 379 17:16:42 -1635.395314 0.043900 BFGS: 380 17:16:43 -1635.397375 0.043049 BFGS: 381 17:16:45 -1635.399358 0.042159 BFGS: 382 17:16:46 -1635.401262 0.041230 BFGS: 383 17:16:48 -1635.403079 0.040212 BFGS: 384 17:16:49 -1635.404802 0.039110 BFGS: 385 17:16:50 -1635.406429 0.037940 BFGS: 386 17:16:52 -1635.407957 0.036700 BFGS: 387 17:16:54 -1635.409386 0.035386 BFGS: 388 17:16:57 -1635.410714 0.033993 BFGS: 389 17:16:59 -1635.411941 0.032519 BFGS: 390 17:17:00 -1635.413067 0.030959 BFGS: 391 17:17:01 -1635.414090 0.029309 BFGS: 392 17:17:03 -1635.415010 0.027560 BFGS: 393 17:17:04 -1635.415826 0.025704 BFGS: 394 17:17:06 -1635.416538 0.023726 BFGS: 395 17:17:07 -1635.417144 0.021608 BFGS: 396 17:17:08 -1635.417644 0.019319 BFGS: 397 17:17:10 -1635.418036 0.016809 BFGS: 398 17:17:12 -1635.418321 0.013980 BFGS: 399 17:17:14 -1635.418500 0.010581 BFGS: 400 17:17:17 -1635.418578 0.008172 BFGS: 401 17:17:18 -1635.418680 0.005302 BFGS: 402 17:17:20 -1635.418838 0.001097 BFGS: 403 17:17:22 -1635.418935 0.000999 BFGS: 404 17:17:24 -1635.418960 0.000620 BFGS: 405 17:17:25 -1635.418962 0.000090 BFGS: 406 17:17:27 -1635.418962 0.000032 BFGS: 407 17:17:28 -1635.418962 0.000024 BFGS: 408 17:17:30 -1635.418962 0.000011 BFGS: 409 17:17:31 -1635.418962 0.000003 BFGS: 410 17:17:32 -1635.418962 0.000000 BFGS: 411 17:17:34 -1635.418962 0.000000 BFGS: 412 17:17:35 -1635.418962 0.000000 BFGS: 413 17:17:37 -1635.418962 0.000000 Minimization converged after 413 steps. Maximum force component: 4.319023579870583e-09 eV/Angstrom Maximum stress component: 1.9117164187869175e-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 = [[1.92358815e-35 5.11388896e-02 7.46696097e-01] [9.72460155e-36 9.48861110e-01 7.46696097e-01] [0.00000000e+00 5.11388896e-02 2.53303903e-01] [0.00000000e+00 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 1.91906209e-35] [9.48861110e-01 7.46696097e-01 7.81735874e-36] [5.11388896e-02 2.53303903e-01 0.00000000e+00] [9.48861110e-01 2.53303903e-01 0.00000000e+00] [2.49327431e-35 5.51138890e-01 2.46696097e-01] [4.49774968e-35 4.48861110e-01 2.46696097e-01] [0.00000000e+00 5.51138890e-01 7.53303903e-01] [0.00000000e+00 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 1.91669558e-35] [4.48861110e-01 2.46696097e-01 8.37954780e-36] [5.51138890e-01 7.53303903e-01 0.00000000e+00] [4.48861110e-01 7.53303903e-01 0.00000000e+00] [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] 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[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] 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[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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4.31902358e-09] [-6.34801414e-11 3.02174346e-11 -4.31902358e-09] [ 6.34801414e-11 -3.02174346e-11 -4.31902358e-09] [ 4.31902358e-09 6.34801414e-11 3.02174346e-11] [ 4.31902358e-09 -6.34801414e-11 -3.02174346e-11] [-4.31902358e-09 -6.34801414e-11 3.02174346e-11] [-4.31902358e-09 6.34801414e-11 -3.02174346e-11] [ 3.02174346e-11 4.31902358e-09 6.34801414e-11] [-3.02174346e-11 4.31902358e-09 -6.34801414e-11] [ 3.02174346e-11 -4.31902358e-09 -6.34801414e-11] [-3.02174346e-11 -4.31902358e-09 6.34801414e-11] [ 6.34801414e-11 3.02174346e-11 4.31902358e-09] [-6.34801414e-11 -3.02174346e-11 4.31902358e-09] [-6.34801414e-11 3.02174346e-11 -4.31902358e-09] [ 6.34801414e-11 -3.02174346e-11 -4.31902358e-09] [ 4.31902358e-09 6.34801414e-11 3.02174346e-11] [ 4.31902358e-09 -6.34801414e-11 -3.02174346e-11] [-4.31902358e-09 -6.34801414e-11 3.02174346e-11] [-4.31902358e-09 6.34801414e-11 -3.02174346e-11] [ 3.02174346e-11 4.31902358e-09 6.34801414e-11] [-3.02174346e-11 4.31902358e-09 -6.34801414e-11] [ 3.02174346e-11 -4.31902358e-09 -6.34801414e-11] [-3.02174346e-11 -4.31902358e-09 6.34801414e-11] [ 6.34801414e-11 3.02174346e-11 4.31902358e-09] [-6.34801414e-11 -3.02174346e-11 4.31902358e-09] [-6.34801414e-11 3.02174346e-11 -4.31902358e-09] [ 6.34801414e-11 -3.02174346e-11 -4.31902358e-09] [ 4.31902358e-09 6.34801414e-11 3.02174346e-11] [ 4.31902358e-09 -6.34801414e-11 -3.02174346e-11] [-4.31902358e-09 -6.34801414e-11 3.02174346e-11] [-4.31902358e-09 6.34801414e-11 -3.02174346e-11] [ 3.02174346e-11 4.31902358e-09 6.34801414e-11] [-3.02174346e-11 4.31902358e-09 -6.34801414e-11] [ 3.02174346e-11 -4.31902358e-09 -6.34801414e-11] [-3.02174346e-11 -4.31902358e-09 6.34801414e-11] [-6.34801414e-11 -3.02174346e-11 -4.31902358e-09] [ 6.34801414e-11 3.02174346e-11 -4.31902358e-09] [ 6.34801414e-11 -3.02174346e-11 4.31902358e-09] [-6.34801414e-11 3.02174346e-11 4.31902358e-09] [-4.31902358e-09 -6.34801414e-11 -3.02174346e-11] [-4.31902358e-09 6.34801414e-11 3.02174346e-11] [ 4.31902358e-09 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4.31902358e-09] [-6.34801414e-11 3.02174346e-11 4.31902358e-09] [-4.31902358e-09 -6.34801414e-11 -3.02174346e-11] [-4.31902358e-09 6.34801414e-11 3.02174346e-11] [ 4.31902358e-09 6.34801414e-11 -3.02174346e-11] [ 4.31902358e-09 -6.34801414e-11 3.02174346e-11] [-3.02174346e-11 -4.31902358e-09 -6.34801414e-11] [ 3.02174346e-11 -4.31902358e-09 6.34801414e-11] [-3.02174346e-11 4.31902358e-09 6.34801414e-11] [ 3.02174346e-11 4.31902358e-09 -6.34801414e-11] [-6.34801414e-11 -3.02174346e-11 -4.31902358e-09] [ 6.34801414e-11 3.02174346e-11 -4.31902358e-09] [ 6.34801414e-11 -3.02174346e-11 4.31902358e-09] [-6.34801414e-11 3.02174346e-11 4.31902358e-09] [-4.31902358e-09 -6.34801414e-11 -3.02174346e-11] [-4.31902358e-09 6.34801414e-11 3.02174346e-11] [ 4.31902358e-09 6.34801414e-11 -3.02174346e-11] [ 4.31902358e-09 -6.34801414e-11 3.02174346e-11] [-3.02174346e-11 -4.31902358e-09 -6.34801414e-11] [ 3.02174346e-11 -4.31902358e-09 6.34801414e-11] [-3.02174346e-11 4.31902358e-09 6.34801414e-11] [ 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8.49693841e-10 -1.85973376e-09] [ 1.85973376e-09 1.00872795e-09 8.49693841e-10] [-1.85973376e-09 1.00872795e-09 -8.49693841e-10] [ 1.85973376e-09 -1.00872795e-09 -8.49693841e-10] [-1.85973376e-09 -1.00872795e-09 8.49693841e-10] [ 8.49693841e-10 1.85973376e-09 1.00872795e-09] [-8.49693841e-10 -1.85973376e-09 1.00872795e-09] [-8.49693841e-10 1.85973376e-09 -1.00872795e-09] [ 8.49693841e-10 -1.85973376e-09 -1.00872795e-09] [ 1.00872795e-09 8.49693841e-10 1.85973376e-09] [ 1.00872795e-09 -8.49693841e-10 -1.85973376e-09] [-1.00872795e-09 -8.49693841e-10 1.85973376e-09] [-1.00872795e-09 8.49693841e-10 -1.85973376e-09] [ 1.85973376e-09 1.00872795e-09 8.49693841e-10] [-1.85973376e-09 1.00872795e-09 -8.49693841e-10] [ 1.85973376e-09 -1.00872795e-09 -8.49693841e-10] [-1.85973376e-09 -1.00872795e-09 8.49693841e-10] [ 8.49693841e-10 1.85973376e-09 1.00872795e-09] [-8.49693841e-10 -1.85973376e-09 1.00872795e-09] [-8.49693841e-10 1.85973376e-09 -1.00872795e-09] [ 8.49693841e-10 -1.85973376e-09 -1.00872795e-09] [ 1.00872795e-09 8.49693841e-10 1.85973376e-09] [ 1.00872795e-09 -8.49693841e-10 -1.85973376e-09] [-1.00872795e-09 -8.49693841e-10 1.85973376e-09] [-1.00872795e-09 8.49693841e-10 -1.85973376e-09] [ 1.85973376e-09 1.00872795e-09 8.49693841e-10] [-1.85973376e-09 1.00872795e-09 -8.49693841e-10] [ 1.85973376e-09 -1.00872795e-09 -8.49693841e-10] [-1.85973376e-09 -1.00872795e-09 8.49693841e-10] [-8.49693841e-10 -1.85973376e-09 -1.00872795e-09] [ 8.49693841e-10 1.85973376e-09 -1.00872795e-09] [ 8.49693841e-10 -1.85973376e-09 1.00872795e-09] [-8.49693841e-10 1.85973376e-09 1.00872795e-09] [-1.00872795e-09 -8.49693841e-10 -1.85973376e-09] [-1.00872795e-09 8.49693841e-10 1.85973376e-09] [ 1.00872795e-09 8.49693841e-10 -1.85973376e-09] [ 1.00872795e-09 -8.49693841e-10 1.85973376e-09] [-1.85973376e-09 -1.00872795e-09 -8.49693841e-10] [ 1.85973376e-09 -1.00872795e-09 8.49693841e-10] [-1.85973376e-09 1.00872795e-09 8.49693841e-10] [ 1.85973376e-09 1.00872795e-09 -8.49693841e-10] [-8.49693841e-10 -1.85973376e-09 -1.00872795e-09] [ 8.49693841e-10 1.85973376e-09 -1.00872795e-09] [ 8.49693841e-10 -1.85973376e-09 1.00872795e-09] [-8.49693841e-10 1.85973376e-09 1.00872795e-09] [-1.00872795e-09 -8.49693841e-10 -1.85973376e-09] [-1.00872795e-09 8.49693841e-10 1.85973376e-09] [ 1.00872795e-09 8.49693841e-10 -1.85973376e-09] [ 1.00872795e-09 -8.49693841e-10 1.85973376e-09] [-1.85973376e-09 -1.00872795e-09 -8.49693841e-10] [ 1.85973376e-09 -1.00872795e-09 8.49693841e-10] [-1.85973376e-09 1.00872795e-09 8.49693841e-10] [ 1.85973376e-09 1.00872795e-09 -8.49693841e-10] [-8.49693841e-10 -1.85973376e-09 -1.00872795e-09] [ 8.49693841e-10 1.85973376e-09 -1.00872795e-09] [ 8.49693841e-10 -1.85973376e-09 1.00872795e-09] [-8.49693841e-10 1.85973376e-09 1.00872795e-09] [-1.00872795e-09 -8.49693841e-10 -1.85973376e-09] [-1.00872795e-09 8.49693841e-10 1.85973376e-09] [ 1.00872795e-09 8.49693841e-10 -1.85973376e-09] [ 1.00872795e-09 -8.49693841e-10 1.85973376e-09] [-1.85973376e-09 -1.00872795e-09 -8.49693841e-10] [ 1.85973376e-09 -1.00872795e-09 8.49693841e-10] [-1.85973376e-09 1.00872795e-09 8.49693841e-10] [ 1.85973376e-09 1.00872795e-09 -8.49693841e-10] [-8.49693841e-10 -1.85973376e-09 -1.00872795e-09] [ 8.49693841e-10 1.85973376e-09 -1.00872795e-09] [ 8.49693841e-10 -1.85973376e-09 1.00872795e-09] [-8.49693841e-10 1.85973376e-09 1.00872795e-09] [-1.00872795e-09 -8.49693841e-10 -1.85973376e-09] [-1.00872795e-09 8.49693841e-10 1.85973376e-09] [ 1.00872795e-09 8.49693841e-10 -1.85973376e-09] [ 1.00872795e-09 -8.49693841e-10 1.85973376e-09] [-1.85973376e-09 -1.00872795e-09 -8.49693841e-10] [ 1.85973376e-09 -1.00872795e-09 8.49693841e-10] [-1.85973376e-09 1.00872795e-09 8.49693841e-10] [ 1.85973376e-09 1.00872795e-09 -8.49693841e-10]] stress = [-1.91171642e-11 -1.91171642e-11 -1.91171642e-11 0.00000000e+00 0.00000000e+00 7.20483329e-67] energy per atom = -6.81424567381961 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0