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: MEAM_LAMMPS_KimLee_2008_TiC__MO_134206624109_001 ==== 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 10:43:00 -1629.764945 1.683122 BFGS: 1 10:43:00 -1633.772193 0.394438 BFGS: 2 10:43:01 -1633.976311 0.196222 BFGS: 3 10:43:02 -1634.082931 0.164543 BFGS: 4 10:43:02 -1634.219514 0.240379 BFGS: 5 10:43:03 -1634.264651 0.108737 BFGS: 6 10:43:03 -1634.277149 0.086530 BFGS: 7 10:43:03 -1634.279670 0.087328 BFGS: 8 10:43:04 -1634.280795 0.088574 BFGS: 9 10:43:05 -1634.281802 0.090043 BFGS: 10 10:43:06 -1634.282796 0.091024 BFGS: 11 10:43:07 -1634.285509 0.092636 BFGS: 12 10:43:07 -1634.292168 0.095047 BFGS: 13 10:43:08 -1634.300473 0.099480 BFGS: 14 10:43:09 -1634.309681 0.115750 BFGS: 15 10:43:09 -1634.319588 0.127806 BFGS: 16 10:43:10 -1634.330005 0.137354 BFGS: 17 10:43:11 -1634.340804 0.145259 BFGS: 18 10:43:11 -1634.351897 0.152015 BFGS: 19 10:43:12 -1634.363221 0.157928 BFGS: 20 10:43:13 -1634.374733 0.163201 BFGS: 21 10:43:14 -1634.386399 0.167975 BFGS: 22 10:43:14 -1634.398194 0.172350 BFGS: 23 10:43:15 -1634.410099 0.176403 BFGS: 24 10:43:16 -1634.422096 0.180191 BFGS: 25 10:43:16 -1634.434174 0.183759 BFGS: 26 10:43:17 -1634.446322 0.187144 BFGS: 27 10:43:18 -1634.458529 0.190374 BFGS: 28 10:43:18 -1634.470788 0.193476 BFGS: 29 10:43:19 -1634.483092 0.196469 BFGS: 30 10:43:20 -1634.495434 0.199372 BFGS: 31 10:43:20 -1634.507809 0.202199 BFGS: 32 10:43:21 -1634.520210 0.204966 BFGS: 33 10:43:22 -1634.532632 0.207685 BFGS: 34 10:43:22 -1634.545071 0.210367 BFGS: 35 10:43:23 -1634.557520 0.213026 BFGS: 36 10:43:23 -1634.569973 0.215672 BFGS: 37 10:43:24 -1634.582384 0.218391 BFGS: 38 10:43:24 -1634.594684 0.221307 BFGS: 39 10:43:25 -1634.606782 0.224562 BFGS: 40 10:43:26 -1634.618535 0.228380 BFGS: 41 10:43:26 -1634.629692 0.233117 BFGS: 42 10:43:27 -1634.639874 0.239133 BFGS: 43 10:43:27 -1634.653375 0.236493 BFGS: 44 10:43:28 -1634.665745 0.237567 BFGS: 45 10:43:29 -1634.678304 0.238476 BFGS: 46 10:43:29 -1634.690993 0.239306 BFGS: 47 10:43:30 -1634.703772 0.240082 BFGS: 48 10:43:31 -1634.716611 0.240826 BFGS: 49 10:43:31 -1634.729488 0.241548 BFGS: 50 10:43:32 -1634.742383 0.242262 BFGS: 51 10:43:32 -1634.755271 0.242976 BFGS: 52 10:43:32 -1634.768199 0.243653 BFGS: 53 10:43:33 -1634.781206 0.244278 BFGS: 54 10:43:34 -1634.794321 0.244825 BFGS: 55 10:43:34 -1634.807562 0.245287 BFGS: 56 10:43:35 -1634.820939 0.245661 BFGS: 57 10:43:35 -1634.834450 0.245949 BFGS: 58 10:43:36 -1634.848091 0.246159 BFGS: 59 10:43:37 -1634.861854 0.246298 BFGS: 60 10:43:37 -1634.875728 0.246373 BFGS: 61 10:43:38 -1634.889703 0.246394 BFGS: 62 10:43:38 -1634.903767 0.246369 BFGS: 63 10:43:39 -1634.917912 0.246302 BFGS: 64 10:43:39 -1634.932128 0.246202 BFGS: 65 10:43:40 -1634.946408 0.246072 BFGS: 66 10:43:41 -1634.960745 0.245918 BFGS: 67 10:43:42 -1634.975132 0.245744 BFGS: 68 10:43:42 -1634.989565 0.245552 BFGS: 69 10:43:43 -1635.004039 0.245345 BFGS: 70 10:43:44 -1635.018550 0.245126 BFGS: 71 10:43:45 -1635.033096 0.244897 BFGS: 72 10:43:46 -1635.047672 0.244659 BFGS: 73 10:43:47 -1635.062277 0.244415 BFGS: 74 10:43:47 -1635.076909 0.244165 BFGS: 75 10:43:48 -1635.091566 0.243910 BFGS: 76 10:43:49 -1635.106246 0.243651 BFGS: 77 10:43:50 -1635.120949 0.243389 BFGS: 78 10:43:51 -1635.135672 0.243124 BFGS: 79 10:43:52 -1635.150416 0.242858 BFGS: 80 10:43:52 -1635.165179 0.242590 BFGS: 81 10:43:53 -1635.179960 0.242321 BFGS: 82 10:43:54 -1635.194759 0.242051 BFGS: 83 10:43:55 -1635.209576 0.241780 BFGS: 84 10:43:55 -1635.224410 0.241510 BFGS: 85 10:43:56 -1635.239261 0.241239 BFGS: 86 10:43:56 -1635.254128 0.240969 BFGS: 87 10:43:57 -1635.269010 0.240698 BFGS: 88 10:43:57 -1635.283909 0.240428 BFGS: 89 10:43:58 -1635.298823 0.240159 BFGS: 90 10:43:58 -1635.313752 0.239890 BFGS: 91 10:43:59 -1635.328697 0.239622 BFGS: 92 10:44:00 -1635.343657 0.239354 BFGS: 93 10:44:00 -1635.358631 0.239087 BFGS: 94 10:44:01 -1635.373621 0.238821 BFGS: 95 10:44:02 -1635.388625 0.238556 BFGS: 96 10:44:03 -1635.403644 0.238292 BFGS: 97 10:44:03 -1635.418677 0.238029 BFGS: 98 10:44:04 -1635.433725 0.237766 BFGS: 99 10:44:05 -1635.448787 0.237504 BFGS: 100 10:44:05 -1635.463863 0.237244 BFGS: 101 10:44:06 -1635.478954 0.236984 BFGS: 102 10:44:06 -1635.494059 0.236725 BFGS: 103 10:44:07 -1635.509178 0.236468 BFGS: 104 10:44:08 -1635.524311 0.236211 BFGS: 105 10:44:08 -1635.539458 0.235955 BFGS: 106 10:44:09 -1635.554619 0.235700 BFGS: 107 10:44:10 -1635.569795 0.235446 BFGS: 108 10:44:10 -1635.584984 0.235193 BFGS: 109 10:44:11 -1635.600187 0.234942 BFGS: 110 10:44:11 -1635.615405 0.234691 BFGS: 111 10:44:12 -1635.630636 0.234441 BFGS: 112 10:44:13 -1635.645881 0.234192 BFGS: 113 10:44:13 -1635.661139 0.233944 BFGS: 114 10:44:14 -1635.676412 0.233697 BFGS: 115 10:44:14 -1635.691698 0.233451 BFGS: 116 10:44:15 -1635.706998 0.233206 BFGS: 117 10:44:15 -1635.722312 0.232961 BFGS: 118 10:44:16 -1635.737639 0.232718 BFGS: 119 10:44:16 -1635.752981 0.232476 BFGS: 120 10:44:17 -1635.768335 0.232235 BFGS: 121 10:44:17 -1635.783704 0.231994 BFGS: 122 10:44:18 -1635.799086 0.231755 BFGS: 123 10:44:19 -1635.814481 0.231517 BFGS: 124 10:44:19 -1635.829890 0.231279 BFGS: 125 10:44:20 -1635.845313 0.231042 BFGS: 126 10:44:20 -1635.860749 0.230807 BFGS: 127 10:44:21 -1635.876199 0.230572 BFGS: 128 10:44:22 -1635.891662 0.230338 BFGS: 129 10:44:22 -1635.907138 0.230105 BFGS: 130 10:44:23 -1635.922628 0.229873 BFGS: 131 10:44:23 -1635.938131 0.229642 BFGS: 132 10:44:24 -1635.953648 0.229412 BFGS: 133 10:44:25 -1635.969177 0.229183 BFGS: 134 10:44:26 -1635.984721 0.228954 BFGS: 135 10:44:26 -1636.000277 0.228726 BFGS: 136 10:44:27 -1636.015847 0.228500 BFGS: 137 10:44:28 -1636.031430 0.228274 BFGS: 138 10:44:29 -1636.047026 0.228049 BFGS: 139 10:44:29 -1636.062636 0.227825 BFGS: 140 10:44:30 -1636.078258 0.227602 BFGS: 141 10:44:30 -1636.093894 0.227379 BFGS: 142 10:44:31 -1636.109543 0.227158 BFGS: 143 10:44:32 -1636.125205 0.226937 BFGS: 144 10:44:32 -1636.140880 0.226717 BFGS: 145 10:44:33 -1636.156569 0.226498 BFGS: 146 10:44:34 -1636.172270 0.226280 BFGS: 147 10:44:35 -1636.187985 0.226062 BFGS: 148 10:44:36 -1636.203712 0.225845 BFGS: 149 10:44:36 -1636.219452 0.225630 BFGS: 150 10:44:37 -1636.235206 0.225415 BFGS: 151 10:44:38 -1636.250972 0.225200 BFGS: 152 10:44:39 -1636.266752 0.224987 BFGS: 153 10:44:39 -1636.282544 0.224774 BFGS: 154 10:44:40 -1636.298349 0.224562 BFGS: 155 10:44:41 -1636.314167 0.224351 BFGS: 156 10:44:41 -1636.329998 0.224141 BFGS: 157 10:44:42 -1636.345842 0.223931 BFGS: 158 10:44:43 -1636.361699 0.223722 BFGS: 159 10:44:43 -1636.377569 0.223514 BFGS: 160 10:44:44 -1636.393451 0.223307 BFGS: 161 10:44:45 -1636.409346 0.223100 BFGS: 162 10:44:45 -1636.425254 0.222894 BFGS: 163 10:44:46 -1636.441175 0.222689 BFGS: 164 10:44:47 -1636.457108 0.222484 BFGS: 165 10:44:47 -1636.473055 0.222281 BFGS: 166 10:44:48 -1636.489014 0.222078 BFGS: 167 10:44:49 -1636.504985 0.221875 BFGS: 168 10:44:50 -1636.520970 0.221674 BFGS: 169 10:44:50 -1636.536967 0.221473 BFGS: 170 10:44:51 -1636.552977 0.221272 BFGS: 171 10:44:51 -1636.568999 0.221073 BFGS: 172 10:44:52 -1636.585034 0.220874 BFGS: 173 10:44:53 -1636.601082 0.220675 BFGS: 174 10:44:53 -1636.617142 0.220478 BFGS: 175 10:44:54 -1636.633215 0.220281 BFGS: 176 10:44:54 -1636.649301 0.220084 BFGS: 177 10:44:55 -1636.665399 0.219889 BFGS: 178 10:44:55 -1636.681510 0.219694 BFGS: 179 10:44:56 -1636.697633 0.219499 BFGS: 180 10:44:57 -1636.713769 0.219305 BFGS: 181 10:44:57 -1636.729918 0.219112 BFGS: 182 10:44:58 -1636.746079 0.218919 BFGS: 183 10:44:59 -1636.762253 0.218727 BFGS: 184 10:45:00 -1636.778439 0.218536 BFGS: 185 10:45:00 -1636.794637 0.218345 BFGS: 186 10:45:01 -1636.810849 0.218155 BFGS: 187 10:45:01 -1636.827072 0.217965 BFGS: 188 10:45:02 -1636.843308 0.217776 BFGS: 189 10:45:03 -1636.859557 0.217587 BFGS: 190 10:45:03 -1636.875818 0.217399 BFGS: 191 10:45:04 -1636.892092 0.217212 BFGS: 192 10:45:04 -1636.908378 0.217025 BFGS: 193 10:45:05 -1636.924677 0.216839 BFGS: 194 10:45:05 -1636.940988 0.216653 BFGS: 195 10:45:06 -1636.957312 0.216467 BFGS: 196 10:45:06 -1636.973648 0.216282 BFGS: 197 10:45:07 -1636.989997 0.216098 BFGS: 198 10:45:08 -1637.006358 0.215914 BFGS: 199 10:45:08 -1637.022731 0.215731 BFGS: 200 10:45:09 -1637.039118 0.215548 BFGS: 201 10:45:09 -1637.055516 0.215366 BFGS: 202 10:45:10 -1637.071927 0.215184 BFGS: 203 10:45:10 -1637.088351 0.215002 BFGS: 204 10:45:11 -1637.104787 0.214821 BFGS: 205 10:45:11 -1637.121235 0.214641 BFGS: 206 10:45:12 -1637.137696 0.214460 BFGS: 207 10:45:12 -1637.154170 0.214281 BFGS: 208 10:45:13 -1637.170656 0.214101 BFGS: 209 10:45:14 -1637.187154 0.213923 BFGS: 210 10:45:14 -1637.203665 0.213744 BFGS: 211 10:45:15 -1637.220189 0.213566 BFGS: 212 10:45:16 -1637.236725 0.213388 BFGS: 213 10:45:16 -1637.253273 0.213211 BFGS: 214 10:45:17 -1637.269835 0.213034 BFGS: 215 10:45:17 -1637.286408 0.212858 BFGS: 216 10:45:18 -1637.302994 0.212682 BFGS: 217 10:45:19 -1637.319593 0.212506 BFGS: 218 10:45:19 -1637.336205 0.212330 BFGS: 219 10:45:20 -1637.352829 0.212155 BFGS: 220 10:45:20 -1637.369465 0.211981 BFGS: 221 10:45:21 -1637.386114 0.211806 BFGS: 222 10:45:22 -1637.402776 0.211632 BFGS: 223 10:45:22 -1637.419451 0.211458 BFGS: 224 10:45:23 -1637.436138 0.211285 BFGS: 225 10:45:24 -1637.452838 0.211111 BFGS: 226 10:45:24 -1637.469550 0.210939 BFGS: 227 10:45:25 -1637.486276 0.210766 BFGS: 228 10:45:25 -1637.503014 0.210594 BFGS: 229 10:45:25 -1637.519764 0.210421 BFGS: 230 10:45:26 -1637.536528 0.210250 BFGS: 231 10:45:26 -1637.553304 0.210078 BFGS: 232 10:45:27 -1637.570093 0.209907 BFGS: 233 10:45:28 -1637.586895 0.209736 BFGS: 234 10:45:28 -1637.603710 0.209565 BFGS: 235 10:45:29 -1637.620537 0.209394 BFGS: 236 10:45:29 -1637.637378 0.209223 BFGS: 237 10:45:29 -1637.654231 0.209053 BFGS: 238 10:45:30 -1637.671098 0.208883 BFGS: 239 10:45:31 -1637.687977 0.208713 BFGS: 240 10:45:31 -1637.704870 0.208543 BFGS: 241 10:45:32 -1637.721775 0.208374 BFGS: 242 10:45:32 -1637.738693 0.208204 BFGS: 243 10:45:33 -1637.755625 0.208035 BFGS: 244 10:45:33 -1637.772570 0.207866 BFGS: 245 10:45:34 -1637.789528 0.207697 BFGS: 246 10:45:34 -1637.806499 0.207528 BFGS: 247 10:45:35 -1637.823483 0.207360 BFGS: 248 10:45:36 -1637.840480 0.207191 BFGS: 249 10:45:36 -1637.857491 0.207022 BFGS: 250 10:45:37 -1637.874515 0.206854 BFGS: 251 10:45:38 -1637.891553 0.206686 BFGS: 252 10:45:38 -1637.908604 0.206517 BFGS: 253 10:45:39 -1637.925668 0.206349 BFGS: 254 10:45:39 -1637.942746 0.206181 BFGS: 255 10:45:40 -1637.959837 0.206013 BFGS: 256 10:45:41 -1637.976942 0.205845 BFGS: 257 10:45:41 -1637.994060 0.205677 BFGS: 258 10:45:42 -1638.011192 0.205509 BFGS: 259 10:45:43 -1638.028338 0.205341 BFGS: 260 10:45:43 -1638.045498 0.205173 BFGS: 261 10:45:44 -1638.062671 0.205005 BFGS: 262 10:45:45 -1638.079858 0.204837 BFGS: 263 10:45:45 -1638.097059 0.204669 BFGS: 264 10:45:46 -1638.114274 0.204500 BFGS: 265 10:45:47 -1638.131503 0.204332 BFGS: 266 10:45:47 -1638.148746 0.204164 BFGS: 267 10:45:48 -1638.166003 0.203996 BFGS: 268 10:45:49 -1638.183274 0.203828 BFGS: 269 10:45:49 -1638.200559 0.203659 BFGS: 270 10:45:50 -1638.217859 0.203491 BFGS: 271 10:45:50 -1638.235173 0.203322 BFGS: 272 10:45:51 -1638.252501 0.203154 BFGS: 273 10:45:52 -1638.269843 0.202985 BFGS: 274 10:45:52 -1638.287201 0.202816 BFGS: 275 10:45:53 -1638.304572 0.202647 BFGS: 276 10:45:53 -1638.321958 0.202478 BFGS: 277 10:45:54 -1638.339359 0.202309 BFGS: 278 10:45:54 -1638.356775 0.202140 BFGS: 279 10:45:55 -1638.374205 0.201970 BFGS: 280 10:45:56 -1638.391650 0.201800 BFGS: 281 10:45:56 -1638.409111 0.201631 BFGS: 282 10:45:57 -1638.426586 0.201461 BFGS: 283 10:45:58 -1638.444076 0.201290 BFGS: 284 10:45:58 -1638.461581 0.201120 BFGS: 285 10:45:58 -1638.479102 0.200949 BFGS: 286 10:45:59 -1638.496638 0.200778 BFGS: 287 10:45:59 -1638.514189 0.200607 BFGS: 288 10:46:00 -1638.531755 0.200436 BFGS: 289 10:46:00 -1638.549338 0.200264 BFGS: 290 10:46:00 -1638.566935 0.200093 BFGS: 291 10:46:01 -1638.584548 0.199921 BFGS: 292 10:46:01 -1638.602178 0.199748 BFGS: 293 10:46:01 -1638.619822 0.199576 BFGS: 294 10:46:01 -1638.637483 0.199403 BFGS: 295 10:46:02 -1638.655160 0.199230 BFGS: 296 10:46:02 -1638.672853 0.199056 BFGS: 297 10:46:02 -1638.690562 0.198882 BFGS: 298 10:46:03 -1638.708287 0.198708 BFGS: 299 10:46:03 -1638.726028 0.198534 BFGS: 300 10:46:03 -1638.743786 0.198359 BFGS: 301 10:46:04 -1638.761561 0.198184 BFGS: 302 10:46:04 -1638.779352 0.198009 BFGS: 303 10:46:05 -1638.797159 0.197833 BFGS: 304 10:46:06 -1638.814984 0.197657 BFGS: 305 10:46:06 -1638.832825 0.197480 BFGS: 306 10:46:07 -1638.850684 0.197303 BFGS: 307 10:46:08 -1638.868559 0.197126 BFGS: 308 10:46:09 -1638.886452 0.196949 BFGS: 309 10:46:09 -1638.904362 0.196771 BFGS: 310 10:46:10 -1638.922289 0.196592 BFGS: 311 10:46:11 -1638.940234 0.196413 BFGS: 312 10:46:11 -1638.958196 0.196234 BFGS: 313 10:46:12 -1638.976176 0.196054 BFGS: 314 10:46:12 -1638.994174 0.195874 BFGS: 315 10:46:13 -1639.012190 0.195694 BFGS: 316 10:46:14 -1639.030223 0.195513 BFGS: 317 10:46:14 -1639.048275 0.195332 BFGS: 318 10:46:15 -1639.066345 0.195150 BFGS: 319 10:46:16 -1639.084434 0.194967 BFGS: 320 10:46:17 -1639.102541 0.194785 BFGS: 321 10:46:17 -1639.120666 0.194601 BFGS: 322 10:46:19 -1639.138810 0.194418 BFGS: 323 10:46:20 -1639.156973 0.194233 BFGS: 324 10:46:21 -1639.175155 0.194049 BFGS: 325 10:46:21 -1639.193356 0.193863 BFGS: 326 10:46:22 -1639.211576 0.193678 BFGS: 327 10:46:23 -1639.229815 0.193492 BFGS: 328 10:46:24 -1639.248074 0.193305 BFGS: 329 10:46:24 -1639.266353 0.193118 BFGS: 330 10:46:25 -1639.284651 0.192930 BFGS: 331 10:46:25 -1639.302968 0.192742 BFGS: 332 10:46:26 -1639.321306 0.192553 BFGS: 333 10:46:26 -1639.339664 0.192364 BFGS: 334 10:46:27 -1639.358042 0.192174 BFGS: 335 10:46:27 -1639.376440 0.191983 BFGS: 336 10:46:28 -1639.394859 0.191792 BFGS: 337 10:46:29 -1639.413298 0.191601 BFGS: 338 10:46:29 -1639.431758 0.191409 BFGS: 339 10:46:30 -1639.450239 0.191216 BFGS: 340 10:46:30 -1639.468741 0.191023 BFGS: 341 10:46:31 -1639.487264 0.190829 BFGS: 342 10:46:32 -1639.505808 0.190635 BFGS: 343 10:46:32 -1639.524374 0.190440 BFGS: 344 10:46:33 -1639.542961 0.190245 BFGS: 345 10:46:34 -1639.561570 0.190049 BFGS: 346 10:46:34 -1639.580201 0.189853 BFGS: 347 10:46:35 -1639.598854 0.189656 BFGS: 348 10:46:36 -1639.617528 0.189458 BFGS: 349 10:46:36 -1639.636226 0.189260 BFGS: 350 10:46:37 -1639.654945 0.189061 BFGS: 351 10:46:38 -1639.673687 0.188862 BFGS: 352 10:46:39 -1639.692452 0.188662 BFGS: 353 10:46:40 -1639.711240 0.188461 BFGS: 354 10:46:41 -1639.730051 0.188260 BFGS: 355 10:46:41 -1639.748885 0.188059 BFGS: 356 10:46:42 -1639.767742 0.187857 BFGS: 357 10:46:43 -1639.786623 0.187654 BFGS: 358 10:46:44 -1639.805528 0.187450 BFGS: 359 10:46:44 -1639.824456 0.187247 BFGS: 360 10:46:45 -1639.843409 0.187042 BFGS: 361 10:46:46 -1639.862385 0.186837 BFGS: 362 10:46:47 -1639.881386 0.186632 BFGS: 363 10:46:48 -1639.900411 0.186426 BFGS: 364 10:46:49 -1639.919461 0.186219 BFGS: 365 10:46:50 -1639.938536 0.186012 BFGS: 366 10:46:51 -1639.957635 0.185804 BFGS: 367 10:46:52 -1639.976760 0.185596 BFGS: 368 10:46:52 -1639.995910 0.185387 BFGS: 369 10:46:53 -1640.015085 0.185177 BFGS: 370 10:46:53 -1640.034287 0.184968 BFGS: 371 10:46:54 -1640.053513 0.184757 BFGS: 372 10:46:55 -1640.072766 0.184546 BFGS: 373 10:46:56 -1640.092045 0.184335 BFGS: 374 10:46:56 -1640.111350 0.184123 BFGS: 375 10:46:57 -1640.130682 0.183911 BFGS: 376 10:46:58 -1640.150040 0.183698 BFGS: 377 10:46:58 -1640.169425 0.183484 BFGS: 378 10:46:59 -1640.188837 0.183271 BFGS: 379 10:47:00 -1640.208276 0.183056 BFGS: 380 10:47:00 -1640.227742 0.182841 BFGS: 381 10:47:01 -1640.247236 0.182626 BFGS: 382 10:47:02 -1640.266757 0.182411 BFGS: 383 10:47:02 -1640.286306 0.182195 BFGS: 384 10:47:03 -1640.305884 0.181978 BFGS: 385 10:47:03 -1640.325489 0.181761 BFGS: 386 10:47:04 -1640.345123 0.181544 BFGS: 387 10:47:05 -1640.364785 0.181327 BFGS: 388 10:47:05 -1640.384476 0.181109 BFGS: 389 10:47:06 -1640.404195 0.180891 BFGS: 390 10:47:07 -1640.423944 0.180672 BFGS: 391 10:47:08 -1640.443722 0.180453 BFGS: 392 10:47:09 -1640.463529 0.180234 BFGS: 393 10:47:10 -1640.483365 0.180014 BFGS: 394 10:47:11 -1640.503232 0.179795 BFGS: 395 10:47:12 -1640.523128 0.179575 BFGS: 396 10:47:12 -1640.543054 0.179354 BFGS: 397 10:47:13 -1640.563010 0.179134 BFGS: 398 10:47:13 -1640.582997 0.178913 BFGS: 399 10:47:14 -1640.603014 0.178692 BFGS: 400 10:47:14 -1640.623062 0.178471 BFGS: 401 10:47:15 -1640.643141 0.178250 BFGS: 402 10:47:15 -1640.663250 0.178029 BFGS: 403 10:47:16 -1640.683391 0.177807 BFGS: 404 10:47:17 -1640.703564 0.177586 BFGS: 405 10:47:18 -1640.723767 0.177364 BFGS: 406 10:47:19 -1640.744003 0.177143 BFGS: 407 10:47:19 -1640.764270 0.176921 BFGS: 408 10:47:20 -1640.784569 0.176699 BFGS: 409 10:47:21 -1640.804900 0.176478 BFGS: 410 10:47:21 -1640.825263 0.176256 BFGS: 411 10:47:22 -1640.845659 0.176035 BFGS: 412 10:47:23 -1640.866088 0.175814 BFGS: 413 10:47:24 -1640.886549 0.175593 BFGS: 414 10:47:25 -1640.907043 0.175372 BFGS: 415 10:47:25 -1640.927570 0.175151 BFGS: 416 10:47:26 -1640.948130 0.174930 BFGS: 417 10:47:27 -1640.968723 0.174710 BFGS: 418 10:47:27 -1640.989350 0.174490 BFGS: 419 10:47:28 -1641.010010 0.174270 BFGS: 420 10:47:29 -1641.030704 0.174051 BFGS: 421 10:47:30 -1641.051431 0.173832 BFGS: 422 10:47:31 -1641.072193 0.173614 BFGS: 423 10:47:32 -1641.092989 0.173396 BFGS: 424 10:47:33 -1641.113818 0.173178 BFGS: 425 10:47:34 -1641.134682 0.172961 BFGS: 426 10:47:34 -1641.155580 0.172745 BFGS: 427 10:47:35 -1641.176513 0.172529 BFGS: 428 10:47:36 -1641.197480 0.172314 BFGS: 429 10:47:37 -1641.218482 0.172099 BFGS: 430 10:47:37 -1641.239519 0.171886 BFGS: 431 10:47:38 -1641.260590 0.171673 BFGS: 432 10:47:39 -1641.281697 0.171461 BFGS: 433 10:47:40 -1641.302838 0.171249 BFGS: 434 10:47:41 -1641.324015 0.171039 BFGS: 435 10:47:42 -1641.345226 0.170829 BFGS: 436 10:47:42 -1641.366473 0.170621 BFGS: 437 10:47:43 -1641.387755 0.170414 BFGS: 438 10:47:43 -1641.409072 0.170207 BFGS: 439 10:47:43 -1641.430425 0.170002 BFGS: 440 10:47:44 -1641.451813 0.169798 BFGS: 441 10:47:45 -1641.473236 0.169596 BFGS: 442 10:47:45 -1641.494695 0.169394 BFGS: 443 10:47:46 -1641.516189 0.169194 BFGS: 444 10:47:46 -1641.537719 0.168996 BFGS: 445 10:47:47 -1641.559284 0.168799 BFGS: 446 10:47:47 -1641.580884 0.168603 BFGS: 447 10:47:48 -1641.602520 0.168409 BFGS: 448 10:47:49 -1641.624192 0.168217 BFGS: 449 10:47:50 -1641.645898 0.168026 BFGS: 450 10:47:51 -1641.667640 0.167837 BFGS: 451 10:47:51 -1641.689418 0.167650 BFGS: 452 10:47:52 -1641.711230 0.167465 BFGS: 453 10:47:52 -1641.733078 0.167282 BFGS: 454 10:47:53 -1641.754961 0.167101 BFGS: 455 10:47:54 -1641.776879 0.166922 BFGS: 456 10:47:54 -1641.798831 0.166745 BFGS: 457 10:47:55 -1641.820819 0.166571 BFGS: 458 10:47:55 -1641.842841 0.166399 BFGS: 459 10:47:56 -1641.864898 0.166229 BFGS: 460 10:47:57 -1641.886989 0.166062 BFGS: 461 10:47:58 -1641.909114 0.165897 BFGS: 462 10:47:59 -1641.931273 0.165735 BFGS: 463 10:47:59 -1641.953467 0.165576 BFGS: 464 10:48:00 -1641.975694 0.165419 BFGS: 465 10:48:01 -1641.997954 0.165266 BFGS: 466 10:48:02 -1642.020248 0.165115 BFGS: 467 10:48:02 -1642.042574 0.164968 BFGS: 468 10:48:03 -1642.064934 0.164824 BFGS: 469 10:48:04 -1642.087326 0.164683 BFGS: 470 10:48:05 -1642.109750 0.164545 BFGS: 471 10:48:05 -1642.132206 0.164411 BFGS: 472 10:48:06 -1642.154694 0.164280 BFGS: 473 10:48:07 -1642.177212 0.164153 BFGS: 474 10:48:07 -1642.199762 0.164030 BFGS: 475 10:48:08 -1642.222342 0.163911 BFGS: 476 10:48:09 -1642.244953 0.163796 BFGS: 477 10:48:10 -1642.267593 0.163685 BFGS: 478 10:48:10 -1642.290262 0.163578 BFGS: 479 10:48:11 -1642.312961 0.163476 BFGS: 480 10:48:12 -1642.335687 0.163378 BFGS: 481 10:48:13 -1642.358442 0.163284 BFGS: 482 10:48:14 -1642.381224 0.163195 BFGS: 483 10:48:14 -1642.404032 0.163112 BFGS: 484 10:48:15 -1642.426867 0.163033 BFGS: 485 10:48:16 -1642.449728 0.162959 BFGS: 486 10:48:17 -1642.472613 0.162890 BFGS: 487 10:48:17 -1642.495524 0.162827 BFGS: 488 10:48:18 -1642.518458 0.162770 BFGS: 489 10:48:19 -1642.541415 0.162718 BFGS: 490 10:48:20 -1642.564394 0.162672 BFGS: 491 10:48:20 -1642.587395 0.162632 BFGS: 492 10:48:21 -1642.610417 0.162598 BFGS: 493 10:48:22 -1642.633459 0.162570 BFGS: 494 10:48:23 -1642.656520 0.162549 BFGS: 495 10:48:23 -1642.679600 0.162535 BFGS: 496 10:48:24 -1642.702697 0.162527 BFGS: 497 10:48:25 -1642.725810 0.162526 BFGS: 498 10:48:26 -1642.748940 0.162533 BFGS: 499 10:48:27 -1642.772084 0.162547 BFGS: 500 10:48:27 -1642.795241 0.162568 BFGS: 501 10:48:28 -1642.818411 0.162598 BFGS: 502 10:48:28 -1642.841593 0.162635 BFGS: 503 10:48:29 -1642.864785 0.162680 BFGS: 504 10:48:29 -1642.887986 0.162734 BFGS: 505 10:48:30 -1642.911195 0.162797 BFGS: 506 10:48:31 -1642.934412 0.162865 BFGS: 507 10:48:31 -1642.957638 0.162932 BFGS: 508 10:48:32 -1642.980873 0.162995 BFGS: 509 10:48:33 -1643.004117 0.163054 BFGS: 510 10:48:34 -1643.027368 0.163109 BFGS: 511 10:48:35 -1643.050626 0.163158 BFGS: 512 10:48:35 -1643.073891 0.163201 BFGS: 513 10:48:36 -1643.097161 0.163237 BFGS: 514 10:48:37 -1643.120435 0.163266 BFGS: 515 10:48:38 -1643.143713 0.163287 BFGS: 516 10:48:38 -1643.166993 0.163301 BFGS: 517 10:48:39 -1643.190275 0.163305 BFGS: 518 10:48:40 -1643.213557 0.163301 BFGS: 519 10:48:41 -1643.236837 0.163287 BFGS: 520 10:48:42 -1643.260115 0.163263 BFGS: 521 10:48:44 -1643.283389 0.163229 BFGS: 522 10:48:45 -1643.306658 0.163184 BFGS: 523 10:48:46 -1643.329920 0.163127 BFGS: 524 10:48:47 -1643.353174 0.163060 BFGS: 525 10:48:48 -1643.376418 0.162980 BFGS: 526 10:48:49 -1643.399651 0.162888 BFGS: 527 10:48:50 -1643.422870 0.162783 BFGS: 528 10:48:51 -1643.446074 0.162664 BFGS: 529 10:48:52 -1643.469262 0.162533 BFGS: 530 10:48:53 -1643.492431 0.162387 BFGS: 531 10:48:54 -1643.515580 0.162226 BFGS: 532 10:48:55 -1643.538706 0.162051 BFGS: 533 10:48:55 -1643.561808 0.161860 BFGS: 534 10:48:56 -1643.584883 0.161654 BFGS: 535 10:48:57 -1643.607930 0.161432 BFGS: 536 10:48:58 -1643.630945 0.161193 BFGS: 537 10:48:59 -1643.653928 0.160937 BFGS: 538 10:49:00 -1643.676875 0.160664 BFGS: 539 10:49:01 -1643.699784 0.160373 BFGS: 540 10:49:01 -1643.722653 0.160063 BFGS: 541 10:49:01 -1643.745479 0.159735 BFGS: 542 10:49:02 -1643.768261 0.159388 BFGS: 543 10:49:03 -1643.790994 0.159022 BFGS: 544 10:49:03 -1643.813677 0.158635 BFGS: 545 10:49:03 -1643.836306 0.158228 BFGS: 546 10:49:04 -1643.858879 0.157799 BFGS: 547 10:49:04 -1643.881394 0.157350 BFGS: 548 10:49:04 -1643.903846 0.156878 BFGS: 549 10:49:05 -1643.926234 0.156384 BFGS: 550 10:49:06 -1643.948554 0.155868 BFGS: 551 10:49:06 -1643.970802 0.155328 BFGS: 552 10:49:07 -1643.992976 0.154764 BFGS: 553 10:49:07 -1644.015073 0.154176 BFGS: 554 10:49:08 -1644.037088 0.153563 BFGS: 555 10:49:08 -1644.059020 0.152925 BFGS: 556 10:49:09 -1644.080863 0.152261 BFGS: 557 10:49:09 -1644.102615 0.151570 BFGS: 558 10:49:10 -1644.124271 0.150854 BFGS: 559 10:49:11 -1644.145829 0.150109 BFGS: 560 10:49:12 -1644.167284 0.149337 BFGS: 561 10:49:12 -1644.188633 0.148537 BFGS: 562 10:49:13 -1644.209870 0.147708 BFGS: 563 10:49:13 -1644.230994 0.146849 BFGS: 564 10:49:14 -1644.251998 0.145960 BFGS: 565 10:49:14 -1644.272880 0.145041 BFGS: 566 10:49:15 -1644.293634 0.144091 BFGS: 567 10:49:16 -1644.314257 0.143110 BFGS: 568 10:49:16 -1644.334743 0.142096 BFGS: 569 10:49:17 -1644.355089 0.141050 BFGS: 570 10:49:18 -1644.375289 0.139970 BFGS: 571 10:49:19 -1644.395340 0.138857 BFGS: 572 10:49:19 -1644.415235 0.137710 BFGS: 573 10:49:20 -1644.434970 0.136527 BFGS: 574 10:49:21 -1644.454541 0.135310 BFGS: 575 10:49:22 -1644.473941 0.134056 BFGS: 576 10:49:23 -1644.493167 0.132766 BFGS: 577 10:49:23 -1644.512212 0.131439 BFGS: 578 10:49:24 -1644.531071 0.130075 BFGS: 579 10:49:25 -1644.549738 0.128672 BFGS: 580 10:49:26 -1644.568209 0.127231 BFGS: 581 10:49:26 -1644.586476 0.125750 BFGS: 582 10:49:27 -1644.604536 0.124229 BFGS: 583 10:49:27 -1644.622381 0.122669 BFGS: 584 10:49:28 -1644.640005 0.121067 BFGS: 585 10:49:29 -1644.657404 0.119423 BFGS: 586 10:49:29 -1644.674569 0.117738 BFGS: 587 10:49:30 -1644.691495 0.116010 BFGS: 588 10:49:30 -1644.708176 0.114239 BFGS: 589 10:49:31 -1644.724605 0.112424 BFGS: 590 10:49:32 -1644.740776 0.110564 BFGS: 591 10:49:32 -1644.756681 0.108659 BFGS: 592 10:49:33 -1644.772314 0.106709 BFGS: 593 10:49:33 -1644.787668 0.104712 BFGS: 594 10:49:34 -1644.802735 0.102668 BFGS: 595 10:49:35 -1644.817509 0.100577 BFGS: 596 10:49:36 -1644.831982 0.098437 BFGS: 597 10:49:37 -1644.846146 0.096249 BFGS: 598 10:49:38 -1644.859994 0.094011 BFGS: 599 10:49:39 -1644.873519 0.091724 BFGS: 600 10:49:40 -1644.886712 0.089386 BFGS: 601 10:49:40 -1644.899566 0.086996 BFGS: 602 10:49:41 -1644.912072 0.084555 BFGS: 603 10:49:42 -1644.924221 0.082061 BFGS: 604 10:49:42 -1644.936007 0.079513 BFGS: 605 10:49:43 -1644.947419 0.076911 BFGS: 606 10:49:44 -1644.958450 0.074255 BFGS: 607 10:49:45 -1644.969090 0.071542 BFGS: 608 10:49:46 -1644.979331 0.068772 BFGS: 609 10:49:47 -1644.989163 0.065944 BFGS: 610 10:49:48 -1644.998576 0.063057 BFGS: 611 10:49:48 -1645.007562 0.060110 BFGS: 612 10:49:50 -1645.016109 0.057103 BFGS: 613 10:49:51 -1645.024209 0.054033 BFGS: 614 10:49:52 -1645.031851 0.050900 BFGS: 615 10:49:53 -1645.039023 0.047702 BFGS: 616 10:49:53 -1645.045717 0.044438 BFGS: 617 10:49:54 -1645.051919 0.041105 BFGS: 618 10:49:54 -1645.057619 0.037701 BFGS: 619 10:49:55 -1645.062805 0.034224 BFGS: 620 10:49:56 -1645.067464 0.030671 BFGS: 621 10:49:57 -1645.071583 0.027037 BFGS: 622 10:49:58 -1645.075149 0.023319 BFGS: 623 10:49:59 -1645.078146 0.019512 BFGS: 624 10:49:59 -1645.080559 0.015610 BFGS: 625 10:50:00 -1645.082369 0.011709 BFGS: 626 10:50:01 -1645.083556 0.009595 BFGS: 627 10:50:01 -1645.084094 0.006872 BFGS: 628 10:50:02 -1645.084153 0.005608 BFGS: 629 10:50:03 -1645.084229 0.003486 BFGS: 630 10:50:03 -1645.084307 0.001679 BFGS: 631 10:50:04 -1645.084338 0.001254 BFGS: 632 10:50:05 -1645.084344 0.001067 BFGS: 633 10:50:05 -1645.084346 0.000947 BFGS: 634 10:50:06 -1645.084349 0.000661 BFGS: 635 10:50:07 -1645.084351 0.000296 BFGS: 636 10:50:08 -1645.084351 0.000095 BFGS: 637 10:50:08 -1645.084351 0.000032 BFGS: 638 10:50:09 -1645.084351 0.000013 BFGS: 639 10:50:10 -1645.084351 0.000005 BFGS: 640 10:50:11 -1645.084351 0.000001 BFGS: 641 10:50:12 -1645.084351 0.000000 BFGS: 642 10:50:13 -1645.084351 0.000000 BFGS: 643 10:50:14 -1645.084351 0.000000 BFGS: 644 10:50:15 -1645.084351 0.000000 BFGS: 645 10:50:16 -1645.084351 0.000000 Minimization converged after 645 steps. Maximum force component: 8.362840831869597e-09 eV/Angstrom Maximum stress component: 3.564821722189911e-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 5.16592465e-02 7.34867265e-01] [1.33843573e-35 9.48340754e-01 7.34867265e-01] [0.00000000e+00 5.16592465e-02 2.65132735e-01] [0.00000000e+00 9.48340754e-01 2.65132735e-01] [7.34867265e-01 1.00000000e+00 5.16592465e-02] [7.34867265e-01 1.00000000e+00 9.48340754e-01] [2.65132735e-01 1.00000000e+00 5.16592465e-02] [2.65132735e-01 1.00000000e+00 9.48340754e-01] [5.16592465e-02 7.34867265e-01 6.36185194e-36] [9.48340754e-01 7.34867265e-01 1.31558033e-35] [5.16592465e-02 2.65132735e-01 0.00000000e+00] [9.48340754e-01 2.65132735e-01 0.00000000e+00] [4.58598068e-35 5.51659246e-01 2.34867265e-01] 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[5.51659246e-01 2.65132735e-01 5.00000000e-01] [4.48340754e-01 2.65132735e-01 5.00000000e-01] [5.00000000e-01 5.51659246e-01 7.34867265e-01] [5.00000000e-01 4.48340754e-01 7.34867265e-01] [5.00000000e-01 5.51659246e-01 2.65132735e-01] [5.00000000e-01 4.48340754e-01 2.65132735e-01] [2.34867265e-01 5.00000000e-01 5.16592465e-02] [2.34867265e-01 5.00000000e-01 9.48340754e-01] [7.65132735e-01 5.00000000e-01 5.16592465e-02] [7.65132735e-01 5.00000000e-01 9.48340754e-01] [5.51659246e-01 2.34867265e-01 6.52056620e-36] [4.48340754e-01 2.34867265e-01 1.32441905e-35] [5.51659246e-01 7.65132735e-01 0.00000000e+00] [4.48340754e-01 7.65132735e-01 0.00000000e+00] [6.09368374e-01 7.65872680e-01 5.93041364e-01] [3.90631626e-01 2.34127320e-01 5.93041364e-01] [3.90631626e-01 7.65872680e-01 4.06958636e-01] [6.09368374e-01 2.34127320e-01 4.06958636e-01] [5.93041364e-01 6.09368374e-01 7.65872680e-01] [5.93041364e-01 3.90631626e-01 2.34127320e-01] [4.06958636e-01 3.90631626e-01 7.65872680e-01] 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[9.30413636e-02 6.09368374e-01 2.65872680e-01] [9.30413636e-02 3.90631626e-01 7.34127320e-01] [9.06958636e-01 3.90631626e-01 2.65872680e-01] [9.06958636e-01 6.09368374e-01 7.34127320e-01] [2.65872680e-01 5.93041364e-01 1.09368374e-01] [7.34127320e-01 5.93041364e-01 8.90631626e-01] [2.65872680e-01 4.06958636e-01 8.90631626e-01] [7.34127320e-01 4.06958636e-01 1.09368374e-01] [1.09368374e-01 2.65872680e-01 5.93041364e-01] [8.90631626e-01 7.34127320e-01 5.93041364e-01] [8.90631626e-01 2.65872680e-01 4.06958636e-01] [1.09368374e-01 7.34127320e-01 4.06958636e-01] [9.30413636e-02 1.09368374e-01 7.65872680e-01] [9.30413636e-02 8.90631626e-01 2.34127320e-01] [9.06958636e-01 8.90631626e-01 7.65872680e-01] [9.06958636e-01 1.09368374e-01 2.34127320e-01] [2.65872680e-01 9.30413636e-02 6.09368374e-01] [7.34127320e-01 9.30413636e-02 3.90631626e-01] [2.65872680e-01 9.06958636e-01 3.90631626e-01] [7.34127320e-01 9.06958636e-01 6.09368374e-01] [3.90631626e-01 2.34127320e-01 4.06958636e-01] 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[5.60737798e-01 2.94583691e-01 8.16799979e-01] [1.83200021e-01 9.39262202e-01 7.94583691e-01] [8.16799979e-01 9.39262202e-01 2.05416309e-01] [1.83200021e-01 6.07377976e-02 2.05416309e-01] [8.16799979e-01 6.07377976e-02 7.94583691e-01] [7.94583691e-01 1.83200021e-01 9.39262202e-01] [2.05416309e-01 8.16799979e-01 9.39262202e-01] [2.05416309e-01 1.83200021e-01 6.07377976e-02] [7.94583691e-01 8.16799979e-01 6.07377976e-02] [4.39262202e-01 7.94583691e-01 6.83200021e-01] [4.39262202e-01 2.05416309e-01 3.16799979e-01] [5.60737798e-01 2.05416309e-01 6.83200021e-01] [5.60737798e-01 7.94583691e-01 3.16799979e-01] [1.83200021e-01 4.39262202e-01 2.94583691e-01] [8.16799979e-01 4.39262202e-01 7.05416309e-01] [1.83200021e-01 5.60737798e-01 7.05416309e-01] [8.16799979e-01 5.60737798e-01 2.94583691e-01]] cellpar = Cell([[12.990079233325734, 4.93026776152856e-38, 0.0], [-2.959256399399211e-38, 12.990079233325734, 0.0], [0.0, 0.0, 12.990079233325734]]) forces = [[ 4.26973569e-31 -7.80657205e-09 -2.29743710e-09] [-4.26973569e-31 7.80657205e-09 -2.29743710e-09] [ 1.77840703e-47 -7.80657205e-09 2.29743710e-09] [-1.77840703e-47 7.80657205e-09 2.29743710e-09] [-2.29743710e-09 4.26973569e-31 -7.80657205e-09] [-2.29743710e-09 -4.26973569e-31 7.80657205e-09] [ 2.29743710e-09 8.71971591e-48 -7.80657205e-09] [ 2.29743710e-09 8.71971591e-48 7.80657205e-09] [-7.80657205e-09 -2.29743710e-09 0.00000000e+00] [ 7.80657205e-09 -2.29743710e-09 0.00000000e+00] [-7.80657205e-09 2.29743710e-09 0.00000000e+00] [ 7.80657205e-09 2.29743710e-09 0.00000000e+00] [ 2.13486785e-31 -7.80657205e-09 -2.29743710e-09] [-4.26973569e-31 7.80657205e-09 -2.29743710e-09] [ 1.77840703e-47 -7.80657205e-09 2.29743710e-09] [-1.77840703e-47 7.80657205e-09 2.29743710e-09] [-2.29743710e-09 2.13486785e-31 -7.80657205e-09] [-2.29743710e-09 -4.26973569e-31 7.80657205e-09] [ 2.29743710e-09 8.71971591e-48 -7.80657205e-09] [ 2.29743710e-09 8.71971591e-48 7.80657205e-09] [-7.80657205e-09 -2.29743710e-09 2.13486785e-31] [ 7.80657205e-09 -2.29743710e-09 -2.13486785e-31] [-7.80657205e-09 2.29743710e-09 0.00000000e+00] [ 7.80657205e-09 2.29743710e-09 0.00000000e+00] [ 4.26973569e-31 -7.80657205e-09 -2.29743710e-09] [-4.26973569e-31 7.80657205e-09 -2.29743710e-09] [ 1.77840703e-47 -7.80657205e-09 2.29743710e-09] [-1.77840703e-47 7.80657205e-09 2.29743710e-09] [-2.29743710e-09 4.26973569e-31 -7.80657205e-09] [-2.29743710e-09 -4.26973569e-31 7.80657205e-09] [ 2.29743710e-09 8.71971591e-48 -7.80657205e-09] [ 2.29743710e-09 8.71971591e-48 7.80657205e-09] [-7.80657205e-09 -2.29743710e-09 0.00000000e+00] [ 7.80657205e-09 -2.29743710e-09 0.00000000e+00] [-7.80657205e-09 2.29743710e-09 0.00000000e+00] [ 7.80657205e-09 2.29743710e-09 0.00000000e+00] [ 1.77840703e-47 -7.80657205e-09 -2.29743710e-09] [-4.26973569e-31 7.80657205e-09 -2.29743710e-09] [ 1.77840703e-47 -7.80657205e-09 2.29743710e-09] [-1.77840703e-47 7.80657205e-09 2.29743710e-09] [-2.29743710e-09 4.26973569e-31 -7.80657205e-09] [-2.29743710e-09 -4.26973569e-31 7.80657205e-09] [ 2.29743710e-09 8.71971591e-48 -7.80657205e-09] [ 2.29743710e-09 8.71971591e-48 7.80657205e-09] [-7.80657205e-09 -2.29743710e-09 0.00000000e+00] [ 7.80657205e-09 -2.29743710e-09 0.00000000e+00] [-7.80657205e-09 2.29743710e-09 0.00000000e+00] [ 7.80657205e-09 2.29743710e-09 0.00000000e+00] [-8.36284083e-09 2.63175511e-09 -1.76437644e-09] [ 8.36284083e-09 -2.63175511e-09 -1.76437644e-09] [ 8.36284083e-09 2.63175511e-09 1.76437644e-09] [-8.36284083e-09 -2.63175511e-09 1.76437644e-09] [-1.76437644e-09 -8.36284083e-09 2.63175511e-09] [-1.76437644e-09 8.36284083e-09 -2.63175511e-09] [ 1.76437644e-09 8.36284083e-09 2.63175511e-09] [ 1.76437644e-09 -8.36284083e-09 -2.63175511e-09] [ 2.63175511e-09 -1.76437644e-09 -8.36284083e-09] [-2.63175511e-09 -1.76437644e-09 8.36284083e-09] [ 2.63175511e-09 1.76437644e-09 8.36284083e-09] [-2.63175511e-09 1.76437644e-09 -8.36284083e-09] [-8.36284083e-09 2.63175511e-09 -1.76437644e-09] [ 8.36284083e-09 -2.63175511e-09 -1.76437644e-09] [ 8.36284083e-09 2.63175511e-09 1.76437644e-09] [-8.36284083e-09 -2.63175511e-09 1.76437644e-09] [-1.76437644e-09 -8.36284083e-09 2.63175511e-09] [-1.76437644e-09 8.36284083e-09 -2.63175511e-09] [ 1.76437644e-09 8.36284083e-09 2.63175511e-09] [ 1.76437644e-09 -8.36284083e-09 -2.63175511e-09] [ 2.63175511e-09 -1.76437644e-09 -8.36284083e-09] [-2.63175511e-09 -1.76437644e-09 8.36284083e-09] [ 2.63175511e-09 1.76437644e-09 8.36284083e-09] [-2.63175511e-09 1.76437644e-09 -8.36284083e-09] [-8.36284083e-09 2.63175511e-09 -1.76437644e-09] [ 8.36284083e-09 -2.63175511e-09 -1.76437644e-09] [ 8.36284083e-09 2.63175511e-09 1.76437644e-09] [-8.36284083e-09 -2.63175511e-09 1.76437644e-09] [-1.76437644e-09 -8.36284083e-09 2.63175511e-09] [-1.76437644e-09 8.36284083e-09 -2.63175511e-09] [ 1.76437644e-09 8.36284083e-09 2.63175511e-09] [ 1.76437644e-09 -8.36284083e-09 -2.63175511e-09] [ 2.63175511e-09 -1.76437644e-09 -8.36284083e-09] [-2.63175511e-09 -1.76437644e-09 8.36284083e-09] [ 2.63175511e-09 1.76437644e-09 8.36284083e-09] [-2.63175511e-09 1.76437644e-09 -8.36284083e-09] [-8.36284083e-09 2.63175511e-09 -1.76437644e-09] [ 8.36284083e-09 -2.63175511e-09 -1.76437644e-09] [ 8.36284083e-09 2.63175511e-09 1.76437644e-09] [-8.36284083e-09 -2.63175511e-09 1.76437644e-09] [-1.76437644e-09 -8.36284083e-09 2.63175511e-09] [-1.76437644e-09 8.36284083e-09 -2.63175511e-09] [ 1.76437644e-09 8.36284083e-09 2.63175511e-09] [ 1.76437644e-09 -8.36284083e-09 -2.63175511e-09] [ 2.63175511e-09 -1.76437644e-09 -8.36284083e-09] [-2.63175511e-09 -1.76437644e-09 8.36284083e-09] [ 2.63175511e-09 1.76437644e-09 8.36284083e-09] [-2.63175511e-09 1.76437644e-09 -8.36284083e-09] [ 8.36284083e-09 -2.63175511e-09 1.76437644e-09] [-8.36284083e-09 2.63175511e-09 1.76437644e-09] [-8.36284083e-09 -2.63175511e-09 -1.76437644e-09] [ 8.36284083e-09 2.63175511e-09 -1.76437644e-09] [ 1.76437644e-09 8.36284083e-09 -2.63175511e-09] [ 1.76437644e-09 -8.36284083e-09 2.63175511e-09] [-1.76437644e-09 -8.36284083e-09 -2.63175511e-09] [-1.76437644e-09 8.36284083e-09 2.63175511e-09] [-2.63175511e-09 1.76437644e-09 8.36284083e-09] [ 2.63175511e-09 1.76437644e-09 -8.36284083e-09] [-2.63175511e-09 -1.76437644e-09 -8.36284083e-09] [ 2.63175511e-09 -1.76437644e-09 8.36284083e-09] [ 8.36284083e-09 -2.63175511e-09 1.76437644e-09] [-8.36284083e-09 2.63175511e-09 1.76437644e-09] [-8.36284083e-09 -2.63175511e-09 -1.76437644e-09] [ 8.36284083e-09 2.63175511e-09 -1.76437644e-09] [ 1.76437644e-09 8.36284083e-09 -2.63175511e-09] [ 1.76437644e-09 -8.36284083e-09 2.63175511e-09] [-1.76437644e-09 -8.36284083e-09 -2.63175511e-09] [-1.76437644e-09 8.36284083e-09 2.63175511e-09] [-2.63175511e-09 1.76437644e-09 8.36284083e-09] [ 2.63175511e-09 1.76437644e-09 -8.36284083e-09] [-2.63175511e-09 -1.76437644e-09 -8.36284083e-09] [ 2.63175511e-09 -1.76437644e-09 8.36284083e-09] [ 8.36284083e-09 -2.63175511e-09 1.76437644e-09] [-8.36284083e-09 2.63175511e-09 1.76437644e-09] [-8.36284083e-09 -2.63175511e-09 -1.76437644e-09] [ 8.36284083e-09 2.63175511e-09 -1.76437644e-09] [ 1.76437644e-09 8.36284083e-09 -2.63175511e-09] [ 1.76437644e-09 -8.36284083e-09 2.63175511e-09] [-1.76437644e-09 -8.36284083e-09 -2.63175511e-09] [-1.76437644e-09 8.36284083e-09 2.63175511e-09] [-2.63175511e-09 1.76437644e-09 8.36284083e-09] [ 2.63175511e-09 1.76437644e-09 -8.36284083e-09] [-2.63175511e-09 -1.76437644e-09 -8.36284083e-09] [ 2.63175511e-09 -1.76437644e-09 8.36284083e-09] [ 8.36284083e-09 -2.63175511e-09 1.76437644e-09] [-8.36284083e-09 2.63175511e-09 1.76437644e-09] [-8.36284083e-09 -2.63175511e-09 -1.76437644e-09] [ 8.36284083e-09 2.63175511e-09 -1.76437644e-09] [ 1.76437644e-09 8.36284083e-09 -2.63175511e-09] [ 1.76437644e-09 -8.36284083e-09 2.63175511e-09] [-1.76437644e-09 -8.36284083e-09 -2.63175511e-09] [-1.76437644e-09 8.36284083e-09 2.63175511e-09] [-2.63175511e-09 1.76437644e-09 8.36284083e-09] [ 2.63175511e-09 1.76437644e-09 -8.36284083e-09] [-2.63175511e-09 -1.76437644e-09 -8.36284083e-09] [ 2.63175511e-09 -1.76437644e-09 8.36284083e-09] [ 5.96952658e-09 -2.26666395e-09 -3.97760124e-09] [-5.96952658e-09 2.26666395e-09 -3.97760124e-09] [-5.96952658e-09 -2.26666395e-09 3.97760124e-09] [ 5.96952658e-09 2.26666395e-09 3.97760124e-09] [-3.97760124e-09 5.96952658e-09 -2.26666395e-09] [-3.97760124e-09 -5.96952658e-09 2.26666395e-09] [ 3.97760124e-09 -5.96952658e-09 -2.26666395e-09] [ 3.97760124e-09 5.96952658e-09 2.26666395e-09] [-2.26666395e-09 -3.97760124e-09 5.96952658e-09] [ 2.26666395e-09 -3.97760124e-09 -5.96952658e-09] [-2.26666395e-09 3.97760124e-09 -5.96952658e-09] [ 2.26666395e-09 3.97760124e-09 5.96952658e-09] [ 5.96952658e-09 -2.26666395e-09 -3.97760124e-09] [-5.96952658e-09 2.26666395e-09 -3.97760124e-09] [-5.96952658e-09 -2.26666395e-09 3.97760124e-09] [ 5.96952658e-09 2.26666395e-09 3.97760124e-09] [-3.97760124e-09 5.96952658e-09 -2.26666395e-09] [-3.97760124e-09 -5.96952658e-09 2.26666395e-09] [ 3.97760124e-09 -5.96952658e-09 -2.26666395e-09] [ 3.97760124e-09 5.96952658e-09 2.26666395e-09] [-2.26666395e-09 -3.97760124e-09 5.96952658e-09] [ 2.26666395e-09 -3.97760124e-09 -5.96952658e-09] [-2.26666395e-09 3.97760124e-09 -5.96952658e-09] [ 2.26666395e-09 3.97760124e-09 5.96952658e-09] [ 5.96952658e-09 -2.26666395e-09 -3.97760124e-09] [-5.96952658e-09 2.26666395e-09 -3.97760124e-09] [-5.96952658e-09 -2.26666395e-09 3.97760124e-09] [ 5.96952658e-09 2.26666395e-09 3.97760124e-09] [-3.97760124e-09 5.96952658e-09 -2.26666395e-09] [-3.97760124e-09 -5.96952658e-09 2.26666395e-09] [ 3.97760124e-09 -5.96952658e-09 -2.26666395e-09] [ 3.97760124e-09 5.96952658e-09 2.26666395e-09] [-2.26666395e-09 -3.97760124e-09 5.96952658e-09] [ 2.26666395e-09 -3.97760124e-09 -5.96952658e-09] [-2.26666395e-09 3.97760124e-09 -5.96952658e-09] [ 2.26666395e-09 3.97760124e-09 5.96952658e-09] [ 5.96952658e-09 -2.26666395e-09 -3.97760124e-09] [-5.96952658e-09 2.26666395e-09 -3.97760124e-09] [-5.96952658e-09 -2.26666395e-09 3.97760124e-09] [ 5.96952658e-09 2.26666395e-09 3.97760124e-09] [-3.97760124e-09 5.96952658e-09 -2.26666395e-09] [-3.97760124e-09 -5.96952658e-09 2.26666395e-09] [ 3.97760124e-09 -5.96952658e-09 -2.26666395e-09] [ 3.97760124e-09 5.96952658e-09 2.26666395e-09] [-2.26666395e-09 -3.97760124e-09 5.96952658e-09] [ 2.26666395e-09 -3.97760124e-09 -5.96952658e-09] [-2.26666395e-09 3.97760124e-09 -5.96952658e-09] [ 2.26666395e-09 3.97760124e-09 5.96952658e-09] [-5.96952658e-09 2.26666395e-09 3.97760124e-09] [ 5.96952658e-09 -2.26666395e-09 3.97760124e-09] [ 5.96952658e-09 2.26666395e-09 -3.97760124e-09] [-5.96952658e-09 -2.26666395e-09 -3.97760124e-09] [ 3.97760124e-09 -5.96952658e-09 2.26666395e-09] [ 3.97760124e-09 5.96952658e-09 -2.26666395e-09] [-3.97760124e-09 5.96952658e-09 2.26666395e-09] [-3.97760124e-09 -5.96952658e-09 -2.26666395e-09] [ 2.26666395e-09 3.97760124e-09 -5.96952658e-09] [-2.26666395e-09 3.97760124e-09 5.96952658e-09] [ 2.26666395e-09 -3.97760124e-09 5.96952658e-09] [-2.26666395e-09 -3.97760124e-09 -5.96952658e-09] [-5.96952658e-09 2.26666395e-09 3.97760124e-09] [ 5.96952658e-09 -2.26666395e-09 3.97760124e-09] [ 5.96952658e-09 2.26666395e-09 -3.97760124e-09] [-5.96952658e-09 -2.26666395e-09 -3.97760124e-09] [ 3.97760124e-09 -5.96952658e-09 2.26666395e-09] [ 3.97760124e-09 5.96952658e-09 -2.26666395e-09] [-3.97760124e-09 5.96952658e-09 2.26666395e-09] [-3.97760124e-09 -5.96952658e-09 -2.26666395e-09] [ 2.26666395e-09 3.97760124e-09 -5.96952658e-09] [-2.26666395e-09 3.97760124e-09 5.96952658e-09] [ 2.26666395e-09 -3.97760124e-09 5.96952658e-09] [-2.26666395e-09 -3.97760124e-09 -5.96952658e-09] [-5.96952658e-09 2.26666395e-09 3.97760124e-09] [ 5.96952658e-09 -2.26666395e-09 3.97760124e-09] [ 5.96952658e-09 2.26666395e-09 -3.97760124e-09] [-5.96952658e-09 -2.26666395e-09 -3.97760124e-09] [ 3.97760124e-09 -5.96952658e-09 2.26666395e-09] [ 3.97760124e-09 5.96952658e-09 -2.26666395e-09] [-3.97760124e-09 5.96952658e-09 2.26666395e-09] [-3.97760124e-09 -5.96952658e-09 -2.26666395e-09] [ 2.26666395e-09 3.97760124e-09 -5.96952658e-09] [-2.26666395e-09 3.97760124e-09 5.96952658e-09] [ 2.26666395e-09 -3.97760124e-09 5.96952658e-09] [-2.26666395e-09 -3.97760124e-09 -5.96952658e-09] [-5.96952658e-09 2.26666395e-09 3.97760124e-09] [ 5.96952658e-09 -2.26666395e-09 3.97760124e-09] [ 5.96952658e-09 2.26666395e-09 -3.97760124e-09] [-5.96952658e-09 -2.26666395e-09 -3.97760124e-09] [ 3.97760124e-09 -5.96952658e-09 2.26666395e-09] [ 3.97760124e-09 5.96952658e-09 -2.26666395e-09] [-3.97760124e-09 5.96952658e-09 2.26666395e-09] [-3.97760124e-09 -5.96952658e-09 -2.26666395e-09] [ 2.26666395e-09 3.97760124e-09 -5.96952658e-09] [-2.26666395e-09 3.97760124e-09 5.96952658e-09] [ 2.26666395e-09 -3.97760124e-09 5.96952658e-09] [-2.26666395e-09 -3.97760124e-09 -5.96952658e-09]] stress = [ 3.56482172e-11 3.56482172e-11 3.56482172e-11 0.00000000e+00 0.00000000e+00 -9.98300381e-67] energy per atom = -6.854518129453863 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0