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: DUNN_WenTadmor_2019v3_C__MO_714772088128_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 10:42:35 -1790.365900 0.913776 BFGS: 1 10:42:38 -1792.410328 0.769654 BFGS: 2 10:42:41 -1795.042547 0.614895 BFGS: 3 10:42:44 -1796.498261 0.384187 BFGS: 4 10:42:48 -1796.767099 0.125042 BFGS: 5 10:42:51 -1796.798358 0.082027 BFGS: 6 10:42:56 -1796.807669 0.085921 BFGS: 7 10:43:00 -1796.834208 0.097969 BFGS: 8 10:43:05 -1796.876027 0.122210 BFGS: 9 10:43:12 -1796.926086 0.121864 BFGS: 10 10:43:18 -1796.953398 0.088541 BFGS: 11 10:43:25 -1796.960709 0.081899 BFGS: 12 10:43:29 -1796.961544 0.079927 BFGS: 13 10:43:35 -1796.962408 0.078323 BFGS: 14 10:43:39 -1796.963783 0.077025 BFGS: 15 10:43:43 -1796.965907 0.076495 BFGS: 16 10:43:49 -1796.969191 0.076968 BFGS: 17 10:43:55 -1796.974075 0.078373 BFGS: 18 10:44:02 -1796.980566 0.079937 BFGS: 19 10:44:09 -1796.987821 0.080913 BFGS: 20 10:44:13 -1796.995802 0.081411 BFGS: 21 10:44:20 -1797.004332 0.081624 BFGS: 22 10:44:27 -1797.013272 0.081667 BFGS: 23 10:44:32 -1797.022530 0.081602 BFGS: 24 10:44:40 -1797.032037 0.085108 BFGS: 25 10:44:47 -1797.041747 0.089266 BFGS: 26 10:44:56 -1797.051619 0.092766 BFGS: 27 10:45:02 -1797.061625 0.095734 BFGS: 28 10:45:10 -1797.071741 0.098266 BFGS: 29 10:45:16 -1797.081946 0.100436 BFGS: 30 10:45:23 -1797.092226 0.102301 BFGS: 31 10:45:29 -1797.102567 0.103905 BFGS: 32 10:45:35 -1797.112956 0.105284 BFGS: 33 10:45:40 -1797.123385 0.106468 BFGS: 34 10:45:45 -1797.133844 0.107482 BFGS: 35 10:45:50 -1797.144326 0.108344 BFGS: 36 10:45:57 -1797.154825 0.109073 BFGS: 37 10:46:03 -1797.165334 0.109682 BFGS: 38 10:46:09 -1797.175848 0.110184 BFGS: 39 10:46:16 -1797.186361 0.110590 BFGS: 40 10:46:23 -1797.196871 0.110909 BFGS: 41 10:46:27 -1797.207373 0.111148 BFGS: 42 10:46:30 -1797.217862 0.111317 BFGS: 43 10:46:36 -1797.228336 0.111420 BFGS: 44 10:46:42 -1797.238791 0.111463 BFGS: 45 10:46:45 -1797.249225 0.111453 BFGS: 46 10:46:49 -1797.259635 0.111393 BFGS: 47 10:46:54 -1797.270018 0.111287 BFGS: 48 10:47:01 -1797.280372 0.111140 BFGS: 49 10:47:06 -1797.290695 0.110956 BFGS: 50 10:47:11 -1797.300985 0.110736 BFGS: 51 10:47:15 -1797.311241 0.110485 BFGS: 52 10:47:22 -1797.321460 0.110205 BFGS: 53 10:47:27 -1797.331642 0.109899 BFGS: 54 10:47:33 -1797.341784 0.109568 BFGS: 55 10:47:38 -1797.351886 0.109215 BFGS: 56 10:47:44 -1797.361946 0.108843 BFGS: 57 10:47:50 -1797.371963 0.108452 BFGS: 58 10:47:55 -1797.381937 0.108045 BFGS: 59 10:48:03 -1797.391867 0.107623 BFGS: 60 10:48:07 -1797.401751 0.107187 BFGS: 61 10:48:12 -1797.411590 0.106740 BFGS: 62 10:48:19 -1797.421382 0.106281 BFGS: 63 10:48:25 -1797.431128 0.105813 BFGS: 64 10:48:30 -1797.440826 0.105336 BFGS: 65 10:48:37 -1797.450477 0.104852 BFGS: 66 10:48:46 -1797.460080 0.104361 BFGS: 67 10:48:53 -1797.469634 0.103864 BFGS: 68 10:48:59 -1797.479140 0.103362 BFGS: 69 10:49:05 -1797.488598 0.102856 BFGS: 70 10:49:10 -1797.498007 0.102346 BFGS: 71 10:49:15 -1797.507368 0.101834 BFGS: 72 10:49:21 -1797.516680 0.101318 BFGS: 73 10:49:30 -1797.525943 0.100801 BFGS: 74 10:49:36 -1797.535157 0.100283 BFGS: 75 10:49:43 -1797.544323 0.099764 BFGS: 76 10:49:50 -1797.553441 0.099244 BFGS: 77 10:49:56 -1797.562510 0.098724 BFGS: 78 10:50:02 -1797.571532 0.098204 BFGS: 79 10:50:06 -1797.580505 0.097685 BFGS: 80 10:50:12 -1797.589431 0.097167 BFGS: 81 10:50:17 -1797.598309 0.096650 BFGS: 82 10:50:23 -1797.607140 0.096135 BFGS: 83 10:50:29 -1797.615924 0.095621 BFGS: 84 10:50:35 -1797.624661 0.095109 BFGS: 85 10:50:39 -1797.633352 0.094599 BFGS: 86 10:50:44 -1797.641996 0.094091 BFGS: 87 10:50:49 -1797.650595 0.093586 BFGS: 88 10:50:53 -1797.659148 0.093084 BFGS: 89 10:51:01 -1797.667656 0.092584 BFGS: 90 10:51:07 -1797.676119 0.092087 BFGS: 91 10:51:11 -1797.684538 0.091593 BFGS: 92 10:51:19 -1797.692912 0.091103 BFGS: 93 10:51:25 -1797.701243 0.090615 BFGS: 94 10:51:30 -1797.709530 0.090131 BFGS: 95 10:51:36 -1797.717774 0.089650 BFGS: 96 10:51:41 -1797.725975 0.089172 BFGS: 97 10:51:45 -1797.734133 0.088698 BFGS: 98 10:51:51 -1797.742250 0.088228 BFGS: 99 10:51:55 -1797.750325 0.087761 BFGS: 100 10:52:02 -1797.758358 0.087297 BFGS: 101 10:52:09 -1797.766350 0.086838 BFGS: 102 10:52:14 -1797.774302 0.086382 BFGS: 103 10:52:18 -1797.782214 0.085929 BFGS: 104 10:52:21 -1797.790085 0.085481 BFGS: 105 10:52:24 -1797.797917 0.085036 BFGS: 106 10:52:29 -1797.805710 0.084595 BFGS: 107 10:52:34 -1797.813464 0.084158 BFGS: 108 10:52:37 -1797.821180 0.083724 BFGS: 109 10:52:42 -1797.828858 0.083295 BFGS: 110 10:52:48 -1797.836497 0.082869 BFGS: 111 10:52:51 -1797.844100 0.082447 BFGS: 112 10:52:54 -1797.851665 0.082028 BFGS: 113 10:52:57 -1797.859194 0.081614 BFGS: 114 10:53:00 -1797.866687 0.081203 BFGS: 115 10:53:03 -1797.874143 0.080796 BFGS: 116 10:53:08 -1797.881564 0.080393 BFGS: 117 10:53:11 -1797.888950 0.079994 BFGS: 118 10:53:16 -1797.896301 0.079598 BFGS: 119 10:53:19 -1797.903617 0.079206 BFGS: 120 10:53:23 -1797.910899 0.078818 BFGS: 121 10:53:27 -1797.918148 0.078433 BFGS: 122 10:53:30 -1797.925361 0.078046 BFGS: 123 10:53:34 -1797.932538 0.077656 BFGS: 124 10:53:38 -1797.939679 0.077269 BFGS: 125 10:53:41 -1797.946783 0.076876 BFGS: 126 10:53:44 -1797.953850 0.076477 BFGS: 127 10:53:48 -1797.960879 0.076071 BFGS: 128 10:53:52 -1797.967870 0.075661 BFGS: 129 10:53:56 -1797.974823 0.075248 BFGS: 130 10:53:59 -1797.981737 0.074832 BFGS: 131 10:54:03 -1797.988613 0.074415 BFGS: 132 10:54:06 -1797.995452 0.073998 BFGS: 133 10:54:10 -1798.002252 0.073580 BFGS: 134 10:54:14 -1798.009015 0.073163 BFGS: 135 10:54:17 -1798.015740 0.072747 BFGS: 136 10:54:21 -1798.022428 0.072333 BFGS: 137 10:54:26 -1798.029079 0.071920 BFGS: 138 10:54:30 -1798.035693 0.071509 BFGS: 139 10:54:34 -1798.042271 0.071100 BFGS: 140 10:54:37 -1798.048813 0.070694 BFGS: 141 10:54:41 -1798.055318 0.070290 BFGS: 142 10:54:45 -1798.061788 0.069886 BFGS: 143 10:54:48 -1798.068220 0.069480 BFGS: 144 10:54:51 -1798.074617 0.069075 BFGS: 145 10:54:54 -1798.080976 0.068669 BFGS: 146 10:54:59 -1798.087299 0.068264 BFGS: 147 10:55:05 -1798.093586 0.067859 BFGS: 148 10:55:08 -1798.099836 0.067456 BFGS: 149 10:55:11 -1798.106051 0.067054 BFGS: 150 10:55:15 -1798.112229 0.066655 BFGS: 151 10:55:18 -1798.118372 0.066257 BFGS: 152 10:55:22 -1798.124480 0.065862 BFGS: 153 10:55:26 -1798.130553 0.065469 BFGS: 154 10:55:29 -1798.136591 0.065078 BFGS: 155 10:55:32 -1798.142595 0.064691 BFGS: 156 10:55:35 -1798.148565 0.064306 BFGS: 157 10:55:40 -1798.154501 0.063924 BFGS: 158 10:55:44 -1798.160404 0.063559 BFGS: 159 10:55:47 -1798.166274 0.063209 BFGS: 160 10:55:50 -1798.172113 0.062856 BFGS: 161 10:55:53 -1798.177920 0.062499 BFGS: 162 10:55:56 -1798.183693 0.062139 BFGS: 163 10:55:59 -1798.189432 0.061776 BFGS: 164 10:56:03 -1798.195138 0.061412 BFGS: 165 10:56:06 -1798.200811 0.061047 BFGS: 166 10:56:09 -1798.206450 0.060681 BFGS: 167 10:56:12 -1798.212056 0.060316 BFGS: 168 10:56:15 -1798.217629 0.059952 BFGS: 169 10:56:18 -1798.223169 0.059588 BFGS: 170 10:56:22 -1798.228677 0.059226 BFGS: 171 10:56:25 -1798.234153 0.058866 BFGS: 172 10:56:28 -1798.239597 0.058508 BFGS: 173 10:56:31 -1798.245009 0.058152 BFGS: 174 10:56:35 -1798.250390 0.057798 BFGS: 175 10:56:38 -1798.255739 0.057446 BFGS: 176 10:56:42 -1798.261058 0.057097 BFGS: 177 10:56:46 -1798.266346 0.056750 BFGS: 178 10:56:50 -1798.271604 0.056406 BFGS: 179 10:56:54 -1798.276832 0.056065 BFGS: 180 10:57:00 -1798.282030 0.055726 BFGS: 181 10:57:04 -1798.287199 0.055391 BFGS: 182 10:57:07 -1798.292338 0.055058 BFGS: 183 10:57:12 -1798.297449 0.054728 BFGS: 184 10:57:16 -1798.302531 0.054401 BFGS: 185 10:57:22 -1798.307585 0.054077 BFGS: 186 10:57:25 -1798.312610 0.053756 BFGS: 187 10:57:30 -1798.317608 0.053438 BFGS: 188 10:57:34 -1798.322579 0.053123 BFGS: 189 10:57:37 -1798.327522 0.052811 BFGS: 190 10:57:42 -1798.332438 0.052502 BFGS: 191 10:57:46 -1798.337328 0.052196 BFGS: 192 10:57:49 -1798.342191 0.051894 BFGS: 193 10:57:52 -1798.347029 0.051594 BFGS: 194 10:57:56 -1798.351840 0.051297 BFGS: 195 10:57:59 -1798.356626 0.051003 BFGS: 196 10:58:04 -1798.361386 0.050712 BFGS: 197 10:58:08 -1798.366122 0.050423 BFGS: 198 10:58:12 -1798.370833 0.050138 BFGS: 199 10:58:15 -1798.375519 0.049856 BFGS: 200 10:58:18 -1798.380181 0.049577 BFGS: 201 10:58:21 -1798.384819 0.049300 BFGS: 202 10:58:24 -1798.389433 0.049027 BFGS: 203 10:58:27 -1798.394023 0.048756 BFGS: 204 10:58:31 -1798.398591 0.048488 BFGS: 205 10:58:36 -1798.403135 0.048223 BFGS: 206 10:58:40 -1798.407657 0.047961 BFGS: 207 10:58:43 -1798.412156 0.047702 BFGS: 208 10:58:46 -1798.416632 0.047445 BFGS: 209 10:58:52 -1798.421087 0.047191 BFGS: 210 10:58:56 -1798.425520 0.046940 BFGS: 211 10:58:59 -1798.429931 0.046691 BFGS: 212 10:59:04 -1798.434320 0.046445 BFGS: 213 10:59:07 -1798.438689 0.046202 BFGS: 214 10:59:12 -1798.443037 0.045961 BFGS: 215 10:59:16 -1798.447363 0.045723 BFGS: 216 10:59:20 -1798.451670 0.045487 BFGS: 217 10:59:23 -1798.455956 0.045254 BFGS: 218 10:59:26 -1798.460222 0.045023 BFGS: 219 10:59:30 -1798.464468 0.044795 BFGS: 220 10:59:34 -1798.468694 0.044570 BFGS: 221 10:59:38 -1798.472901 0.044346 BFGS: 222 10:59:42 -1798.477089 0.044126 BFGS: 223 10:59:46 -1798.481257 0.043907 BFGS: 224 10:59:49 -1798.485407 0.043691 BFGS: 225 10:59:52 -1798.489538 0.043477 BFGS: 226 10:59:55 -1798.493651 0.043266 BFGS: 227 10:59:58 -1798.497745 0.043056 BFGS: 228 11:00:02 -1798.501821 0.042850 BFGS: 229 11:00:05 -1798.505879 0.042645 BFGS: 230 11:00:08 -1798.509920 0.042442 BFGS: 231 11:00:11 -1798.513943 0.042242 BFGS: 232 11:00:14 -1798.517948 0.042044 BFGS: 233 11:00:18 -1798.521936 0.041848 BFGS: 234 11:00:21 -1798.525908 0.041654 BFGS: 235 11:00:24 -1798.529862 0.041462 BFGS: 236 11:00:27 -1798.533800 0.041272 BFGS: 237 11:00:30 -1798.537721 0.041084 BFGS: 238 11:00:33 -1798.541626 0.040898 BFGS: 239 11:00:37 -1798.545515 0.040714 BFGS: 240 11:00:40 -1798.549387 0.040532 BFGS: 241 11:00:43 -1798.553244 0.040352 BFGS: 242 11:00:46 -1798.557085 0.040174 BFGS: 243 11:00:49 -1798.560911 0.039998 BFGS: 244 11:00:53 -1798.564721 0.039823 BFGS: 245 11:00:57 -1798.568516 0.039651 BFGS: 246 11:01:01 -1798.572295 0.039480 BFGS: 247 11:01:05 -1798.576060 0.039311 BFGS: 248 11:01:08 -1798.579810 0.039144 BFGS: 249 11:01:11 -1798.583545 0.038979 BFGS: 250 11:01:15 -1798.587266 0.038815 BFGS: 251 11:01:18 -1798.590972 0.038653 BFGS: 252 11:01:21 -1798.594665 0.038493 BFGS: 253 11:01:24 -1798.598343 0.038334 BFGS: 254 11:01:27 -1798.602007 0.038177 BFGS: 255 11:01:30 -1798.605657 0.038021 BFGS: 256 11:01:34 -1798.609294 0.037868 BFGS: 257 11:01:37 -1798.612916 0.037715 BFGS: 258 11:01:40 -1798.616526 0.037565 BFGS: 259 11:01:45 -1798.620122 0.037415 BFGS: 260 11:01:50 -1798.623705 0.037268 BFGS: 261 11:01:56 -1798.627275 0.037122 BFGS: 262 11:02:00 -1798.630832 0.036977 BFGS: 263 11:02:04 -1798.634376 0.036834 BFGS: 264 11:02:07 -1798.637907 0.036692 BFGS: 265 11:02:10 -1798.641426 0.036551 BFGS: 266 11:02:14 -1798.644932 0.036412 BFGS: 267 11:02:17 -1798.648426 0.036275 BFGS: 268 11:02:20 -1798.651908 0.036139 BFGS: 269 11:02:23 -1798.655377 0.036004 BFGS: 270 11:02:26 -1798.658835 0.035870 BFGS: 271 11:02:29 -1798.662280 0.035738 BFGS: 272 11:02:33 -1798.665714 0.035607 BFGS: 273 11:02:36 -1798.669136 0.035477 BFGS: 274 11:02:39 -1798.672547 0.035349 BFGS: 275 11:02:44 -1798.675945 0.035221 BFGS: 276 11:02:47 -1798.679333 0.035096 BFGS: 277 11:02:51 -1798.682709 0.034971 BFGS: 278 11:02:54 -1798.686074 0.034847 BFGS: 279 11:02:57 -1798.689428 0.034725 BFGS: 280 11:03:00 -1798.692771 0.034604 BFGS: 281 11:03:04 -1798.696103 0.034484 BFGS: 282 11:03:08 -1798.699424 0.034365 BFGS: 283 11:03:12 -1798.702734 0.034247 BFGS: 284 11:03:15 -1798.706034 0.034130 BFGS: 285 11:03:19 -1798.709323 0.034015 BFGS: 286 11:03:22 -1798.712601 0.033900 BFGS: 287 11:03:26 -1798.715870 0.033787 BFGS: 288 11:03:30 -1798.719128 0.033674 BFGS: 289 11:03:33 -1798.722376 0.033563 BFGS: 290 11:03:36 -1798.725614 0.033453 BFGS: 291 11:03:39 -1798.728841 0.033343 BFGS: 292 11:03:42 -1798.732059 0.033235 BFGS: 293 11:03:45 -1798.735267 0.033128 BFGS: 294 11:03:48 -1798.738465 0.033022 BFGS: 295 11:03:51 -1798.741654 0.032916 BFGS: 296 11:03:54 -1798.744833 0.032812 BFGS: 297 11:03:57 -1798.748000 0.032709 BFGS: 298 11:04:01 -1798.751155 0.032610 BFGS: 299 11:04:04 -1798.754298 0.032509 BFGS: 300 11:04:07 -1798.757427 0.032405 BFGS: 301 11:04:11 -1798.760543 0.032296 BFGS: 302 11:04:14 -1798.763646 0.032184 BFGS: 303 11:04:17 -1798.766736 0.032069 BFGS: 304 11:04:21 -1798.769812 0.031951 BFGS: 305 11:04:24 -1798.772875 0.031831 BFGS: 306 11:04:27 -1798.775924 0.031709 BFGS: 307 11:04:31 -1798.778961 0.031585 BFGS: 308 11:04:33 -1798.781984 0.031460 BFGS: 309 11:04:36 -1798.784994 0.031334 BFGS: 310 11:04:39 -1798.787992 0.031207 BFGS: 311 11:04:42 -1798.790976 0.031079 BFGS: 312 11:04:45 -1798.793948 0.030951 BFGS: 313 11:04:49 -1798.796907 0.030823 BFGS: 314 11:04:53 -1798.799853 0.030694 BFGS: 315 11:04:57 -1798.802786 0.030565 BFGS: 316 11:05:01 -1798.805708 0.030436 BFGS: 317 11:05:05 -1798.808616 0.030307 BFGS: 318 11:05:08 -1798.811513 0.030179 BFGS: 319 11:05:12 -1798.814397 0.030051 BFGS: 320 11:05:16 -1798.817268 0.029923 BFGS: 321 11:05:19 -1798.820128 0.029795 BFGS: 322 11:05:23 -1798.822976 0.029668 BFGS: 323 11:05:27 -1798.825812 0.029541 BFGS: 324 11:05:31 -1798.828636 0.029415 BFGS: 325 11:05:34 -1798.831449 0.029290 BFGS: 326 11:05:37 -1798.834249 0.029165 BFGS: 327 11:05:40 -1798.837039 0.029041 BFGS: 328 11:05:44 -1798.839816 0.028918 BFGS: 329 11:05:48 -1798.842583 0.028795 BFGS: 330 11:05:51 -1798.845338 0.028673 BFGS: 331 11:05:55 -1798.848082 0.028552 BFGS: 332 11:05:58 -1798.850815 0.028432 BFGS: 333 11:06:01 -1798.853537 0.028313 BFGS: 334 11:06:04 -1798.856248 0.028194 BFGS: 335 11:06:07 -1798.858948 0.028076 BFGS: 336 11:06:11 -1798.861638 0.027959 BFGS: 337 11:06:13 -1798.864316 0.027843 BFGS: 338 11:06:16 -1798.866985 0.027730 BFGS: 339 11:06:19 -1798.869642 0.027618 BFGS: 340 11:06:22 -1798.872288 0.027506 BFGS: 341 11:06:25 -1798.874920 0.027404 BFGS: 342 11:06:29 -1798.877540 0.027305 BFGS: 343 11:06:32 -1798.880146 0.027200 BFGS: 344 11:06:35 -1798.882737 0.027088 BFGS: 345 11:06:38 -1798.885314 0.026970 BFGS: 346 11:06:41 -1798.887875 0.026845 BFGS: 347 11:06:44 -1798.890421 0.026716 BFGS: 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0.004031 BFGS: 543 11:16:34 -1799.132229 0.003974 BFGS: 544 11:16:37 -1799.132626 0.003918 BFGS: 545 11:16:39 -1799.133017 0.003863 BFGS: 546 11:16:43 -1799.133403 0.003808 BFGS: 547 11:16:45 -1799.133783 0.003753 BFGS: 548 11:16:48 -1799.134158 0.003699 BFGS: 549 11:16:52 -1799.134527 0.003645 BFGS: 550 11:16:55 -1799.134891 0.003591 BFGS: 551 11:16:57 -1799.135250 0.003538 BFGS: 552 11:17:00 -1799.135604 0.003485 BFGS: 553 11:17:04 -1799.135953 0.003433 BFGS: 554 11:17:07 -1799.136296 0.003381 BFGS: 555 11:17:11 -1799.136634 0.003330 BFGS: 556 11:17:14 -1799.136968 0.003279 BFGS: 557 11:17:17 -1799.137296 0.003229 BFGS: 558 11:17:20 -1799.137620 0.003179 BFGS: 559 11:17:23 -1799.137939 0.003129 BFGS: 560 11:17:26 -1799.138253 0.003080 BFGS: 561 11:17:29 -1799.138562 0.003032 BFGS: 562 11:17:32 -1799.138866 0.002984 BFGS: 563 11:17:36 -1799.139166 0.002936 BFGS: 564 11:17:40 -1799.139461 0.002889 BFGS: 565 11:17:43 -1799.139751 0.002842 BFGS: 566 11:17:46 -1799.140037 0.002796 BFGS: 567 11:17:49 -1799.140319 0.002751 BFGS: 568 11:17:51 -1799.140596 0.002705 BFGS: 569 11:17:54 -1799.140868 0.002661 BFGS: 570 11:17:57 -1799.141137 0.002616 BFGS: 571 11:18:00 -1799.141401 0.002573 BFGS: 572 11:18:03 -1799.141660 0.002529 BFGS: 573 11:18:08 -1799.141916 0.002487 BFGS: 574 11:18:11 -1799.142167 0.002444 BFGS: 575 11:18:14 -1799.142414 0.002402 BFGS: 576 11:18:17 -1799.142657 0.002361 BFGS: 577 11:18:20 -1799.142896 0.002320 BFGS: 578 11:18:24 -1799.143131 0.002280 BFGS: 579 11:18:27 -1799.143362 0.002240 BFGS: 580 11:18:31 -1799.143589 0.002201 BFGS: 581 11:18:34 -1799.143813 0.002162 BFGS: 582 11:18:37 -1799.144032 0.002123 BFGS: 583 11:18:40 -1799.144248 0.002085 BFGS: 584 11:18:44 -1799.144460 0.002048 BFGS: 585 11:18:47 -1799.144668 0.002011 BFGS: 586 11:18:51 -1799.144873 0.001975 BFGS: 587 11:18:54 -1799.145074 0.001939 BFGS: 588 11:18:56 -1799.145272 0.001903 BFGS: 589 11:19:00 -1799.145466 0.001868 BFGS: 590 11:19:03 -1799.145657 0.001833 BFGS: 591 11:19:05 -1799.145844 0.001799 BFGS: 592 11:19:09 -1799.146028 0.001766 BFGS: 593 11:19:12 -1799.146209 0.001733 BFGS: 594 11:19:16 -1799.146386 0.001700 BFGS: 595 11:19:19 -1799.146560 0.001668 BFGS: 596 11:19:22 -1799.146731 0.001636 BFGS: 597 11:19:24 -1799.146899 0.001605 BFGS: 598 11:19:27 -1799.147064 0.001574 BFGS: 599 11:19:30 -1799.147225 0.001544 BFGS: 600 11:19:33 -1799.147384 0.001514 BFGS: 601 11:19:36 -1799.147540 0.001485 BFGS: 602 11:19:39 -1799.147693 0.001456 BFGS: 603 11:19:42 -1799.147843 0.001428 BFGS: 604 11:19:45 -1799.147990 0.001400 BFGS: 605 11:19:48 -1799.148134 0.001373 BFGS: 606 11:19:51 -1799.148276 0.001346 BFGS: 607 11:19:54 -1799.148414 0.001321 BFGS: 608 11:19:57 -1799.148549 0.001296 BFGS: 609 11:20:00 -1799.148681 0.001270 BFGS: 610 11:20:03 -1799.148810 0.001245 BFGS: 611 11:20:06 -1799.148936 0.001219 BFGS: 612 11:20:09 -1799.149059 0.001193 BFGS: 613 11:20:11 -1799.149179 0.001168 BFGS: 614 11:20:14 -1799.149297 0.001142 BFGS: 615 11:20:17 -1799.149411 0.001116 BFGS: 616 11:20:20 -1799.149523 0.001090 BFGS: 617 11:20:23 -1799.149632 0.001065 BFGS: 618 11:20:26 -1799.149738 0.001040 BFGS: 619 11:20:29 -1799.149841 0.001015 BFGS: 620 11:20:33 -1799.149942 0.000990 BFGS: 621 11:20:36 -1799.150040 0.000965 BFGS: 622 11:20:39 -1799.150136 0.000941 BFGS: 623 11:20:42 -1799.150229 0.000917 BFGS: 624 11:20:45 -1799.150319 0.000893 BFGS: 625 11:20:49 -1799.150407 0.000869 BFGS: 626 11:20:54 -1799.150493 0.000846 BFGS: 627 11:20:56 -1799.150576 0.000823 BFGS: 628 11:20:59 -1799.150657 0.000801 BFGS: 629 11:21:02 -1799.150736 0.000778 BFGS: 630 11:21:05 -1799.150812 0.000756 BFGS: 631 11:21:07 -1799.150886 0.000735 BFGS: 632 11:21:10 -1799.150958 0.000713 BFGS: 633 11:21:13 -1799.151028 0.000692 BFGS: 634 11:21:16 -1799.151095 0.000672 BFGS: 635 11:21:19 -1799.151161 0.000652 BFGS: 636 11:21:22 -1799.151224 0.000632 BFGS: 637 11:21:25 -1799.151285 0.000612 BFGS: 638 11:21:28 -1799.151345 0.000593 BFGS: 639 11:21:30 -1799.151402 0.000574 BFGS: 640 11:21:33 -1799.151458 0.000555 BFGS: 641 11:21:36 -1799.151511 0.000537 BFGS: 642 11:21:39 -1799.151563 0.000519 BFGS: 643 11:21:41 -1799.151613 0.000502 BFGS: 644 11:21:45 -1799.151661 0.000484 BFGS: 645 11:21:48 -1799.151708 0.000467 BFGS: 646 11:21:51 -1799.151752 0.000451 BFGS: 647 11:21:54 -1799.151795 0.000435 BFGS: 648 11:21:56 -1799.151837 0.000419 BFGS: 649 11:21:59 -1799.151876 0.000403 BFGS: 650 11:22:02 -1799.151914 0.000388 BFGS: 651 11:22:05 -1799.151951 0.000373 BFGS: 652 11:22:08 -1799.151986 0.000359 BFGS: 653 11:22:12 -1799.152020 0.000345 BFGS: 654 11:22:15 -1799.152052 0.000331 BFGS: 655 11:22:17 -1799.152083 0.000318 BFGS: 656 11:22:20 -1799.152112 0.000304 BFGS: 657 11:22:23 -1799.152140 0.000292 BFGS: 658 11:22:26 -1799.152167 0.000279 BFGS: 659 11:22:31 -1799.152192 0.000267 BFGS: 660 11:22:34 -1799.152217 0.000255 BFGS: 661 11:22:38 -1799.152240 0.000243 BFGS: 662 11:22:40 -1799.152261 0.000232 BFGS: 663 11:22:43 -1799.152282 0.000221 BFGS: 664 11:22:47 -1799.152302 0.000211 BFGS: 665 11:22:49 -1799.152320 0.000200 BFGS: 666 11:22:52 -1799.152337 0.000190 BFGS: 667 11:22:55 -1799.152354 0.000181 BFGS: 668 11:22:58 -1799.152369 0.000171 BFGS: 669 11:23:02 -1799.152383 0.000162 BFGS: 670 11:23:05 -1799.152397 0.000153 BFGS: 671 11:23:08 -1799.152409 0.000144 BFGS: 672 11:23:10 -1799.152421 0.000136 BFGS: 673 11:23:13 -1799.152432 0.000128 BFGS: 674 11:23:16 -1799.152442 0.000120 BFGS: 675 11:23:19 -1799.152451 0.000113 BFGS: 676 11:23:21 -1799.152460 0.000105 BFGS: 677 11:23:25 -1799.152468 0.000098 BFGS: 678 11:23:28 -1799.152475 0.000092 BFGS: 679 11:23:31 -1799.152481 0.000085 BFGS: 680 11:23:34 -1799.152487 0.000079 BFGS: 681 11:23:37 -1799.152492 0.000072 BFGS: 682 11:23:40 -1799.152497 0.000066 BFGS: 683 11:23:43 -1799.152501 0.000061 BFGS: 684 11:23:46 -1799.152504 0.000055 BFGS: 685 11:23:49 -1799.152508 0.000050 BFGS: 686 11:23:53 -1799.152510 0.000044 BFGS: 687 11:23:55 -1799.152512 0.000039 BFGS: 688 11:23:59 -1799.152514 0.000034 BFGS: 689 11:24:03 -1799.152516 0.000029 BFGS: 690 11:24:06 -1799.152517 0.000024 BFGS: 691 11:24:09 -1799.152518 0.000019 BFGS: 692 11:24:13 -1799.152518 0.000013 BFGS: 693 11:24:15 -1799.152518 0.000008 BFGS: 694 11:24:19 -1799.152518 0.000004 BFGS: 695 11:24:22 -1799.152518 0.000003 BFGS: 696 11:24:25 -1799.152518 0.000002 BFGS: 697 11:24:29 -1799.152518 0.000001 BFGS: 698 11:24:32 -1799.152518 0.000001 BFGS: 699 11:24:35 -1799.152518 0.000000 BFGS: 700 11:24:38 -1799.152518 0.000000 BFGS: 701 11:24:41 -1799.152518 0.000000 BFGS: 702 11:24:44 -1799.152518 0.000000 BFGS: 703 11:24:47 -1799.152518 0.000000 BFGS: 704 11:24:49 -1799.152518 0.000000 Minimization converged after 704 steps. Maximum force component: 3.2946931175035385e-09 eV/Angstrom Maximum stress component: 3.9027256447047005e-12 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 4.16621779e-02 7.90967239e-01] [0.00000000e+00 9.58337822e-01 7.90967239e-01] [5.34025219e-36 4.16621779e-02 2.09032761e-01] [3.31215477e-36 9.58337822e-01 2.09032761e-01] [7.90967239e-01 1.00000000e+00 4.16621779e-02] [7.90967239e-01 1.00000000e+00 9.58337822e-01] [2.09032761e-01 1.00000000e+00 4.16621779e-02] [2.09032761e-01 1.00000000e+00 9.58337822e-01] [4.16621779e-02 7.90967239e-01 0.00000000e+00] [9.58337822e-01 7.90967239e-01 0.00000000e+00] [4.16621779e-02 2.09032761e-01 6.39293211e-36] [9.58337822e-01 2.09032761e-01 3.04957827e-36] [0.00000000e+00 5.41662178e-01 2.90967239e-01] [0.00000000e+00 4.58337822e-01 2.90967239e-01] [0.00000000e+00 5.41662178e-01 7.09032761e-01] [0.00000000e+00 4.58337822e-01 7.09032761e-01] [7.90967239e-01 5.00000000e-01 5.41662178e-01] [7.90967239e-01 5.00000000e-01 4.58337822e-01] [2.09032761e-01 5.00000000e-01 5.41662178e-01] [2.09032761e-01 5.00000000e-01 4.58337822e-01] [4.16621779e-02 2.90967239e-01 5.00000000e-01] [9.58337822e-01 2.90967239e-01 5.00000000e-01] [4.16621779e-02 7.09032761e-01 5.00000000e-01] [9.58337822e-01 7.09032761e-01 5.00000000e-01] [5.00000000e-01 4.16621779e-02 2.90967239e-01] [5.00000000e-01 9.58337822e-01 2.90967239e-01] [5.00000000e-01 4.16621779e-02 7.09032761e-01] [5.00000000e-01 9.58337822e-01 7.09032761e-01] [2.90967239e-01 1.00000000e+00 5.41662178e-01] [2.90967239e-01 1.00000000e+00 4.58337822e-01] [7.09032761e-01 1.00000000e+00 5.41662178e-01] [7.09032761e-01 1.00000000e+00 4.58337822e-01] [5.41662178e-01 7.90967239e-01 5.00000000e-01] [4.58337822e-01 7.90967239e-01 5.00000000e-01] [5.41662178e-01 2.09032761e-01 5.00000000e-01] [4.58337822e-01 2.09032761e-01 5.00000000e-01] [5.00000000e-01 5.41662178e-01 7.90967239e-01] [5.00000000e-01 4.58337822e-01 7.90967239e-01] [5.00000000e-01 5.41662178e-01 2.09032761e-01] [5.00000000e-01 4.58337822e-01 2.09032761e-01] [2.90967239e-01 5.00000000e-01 4.16621779e-02] [2.90967239e-01 5.00000000e-01 9.58337822e-01] [7.09032761e-01 5.00000000e-01 4.16621779e-02] [7.09032761e-01 5.00000000e-01 9.58337822e-01] [5.41662178e-01 2.90967239e-01 0.00000000e+00] [4.58337822e-01 2.90967239e-01 0.00000000e+00] [5.41662178e-01 7.09032761e-01 6.54523192e-36] [4.58337822e-01 7.09032761e-01 3.25967224e-36] [5.85425731e-01 8.18014689e-01 5.70810926e-01] [4.14574269e-01 1.81985311e-01 5.70810926e-01] [4.14574269e-01 8.18014689e-01 4.29189074e-01] [5.85425731e-01 1.81985311e-01 4.29189074e-01] [5.70810926e-01 5.85425731e-01 8.18014689e-01] [5.70810926e-01 4.14574269e-01 1.81985311e-01] [4.29189074e-01 4.14574269e-01 8.18014689e-01] [4.29189074e-01 5.85425731e-01 1.81985311e-01] [8.18014689e-01 5.70810926e-01 5.85425731e-01] [1.81985311e-01 5.70810926e-01 4.14574269e-01] [8.18014689e-01 4.29189074e-01 4.14574269e-01] [1.81985311e-01 4.29189074e-01 5.85425731e-01] [5.85425731e-01 3.18014689e-01 7.08109256e-02] [4.14574269e-01 6.81985311e-01 7.08109256e-02] [4.14574269e-01 3.18014689e-01 9.29189074e-01] [5.85425731e-01 6.81985311e-01 9.29189074e-01] [5.70810926e-01 8.54257311e-02 3.18014689e-01] [5.70810926e-01 9.14574269e-01 6.81985311e-01] [4.29189074e-01 9.14574269e-01 3.18014689e-01] [4.29189074e-01 8.54257311e-02 6.81985311e-01] [8.18014689e-01 7.08109256e-02 8.54257311e-02] [1.81985311e-01 7.08109256e-02 9.14574269e-01] [8.18014689e-01 9.29189074e-01 9.14574269e-01] [1.81985311e-01 9.29189074e-01 8.54257311e-02] [8.54257311e-02 8.18014689e-01 7.08109256e-02] [9.14574269e-01 1.81985311e-01 7.08109256e-02] [9.14574269e-01 8.18014689e-01 9.29189074e-01] [8.54257311e-02 1.81985311e-01 9.29189074e-01] [7.08109256e-02 5.85425731e-01 3.18014689e-01] [7.08109256e-02 4.14574269e-01 6.81985311e-01] [9.29189074e-01 4.14574269e-01 3.18014689e-01] [9.29189074e-01 5.85425731e-01 6.81985311e-01] [3.18014689e-01 5.70810926e-01 8.54257311e-02] [6.81985311e-01 5.70810926e-01 9.14574269e-01] [3.18014689e-01 4.29189074e-01 9.14574269e-01] [6.81985311e-01 4.29189074e-01 8.54257311e-02] [8.54257311e-02 3.18014689e-01 5.70810926e-01] [9.14574269e-01 6.81985311e-01 5.70810926e-01] [9.14574269e-01 3.18014689e-01 4.29189074e-01] [8.54257311e-02 6.81985311e-01 4.29189074e-01] [7.08109256e-02 8.54257311e-02 8.18014689e-01] [7.08109256e-02 9.14574269e-01 1.81985311e-01] [9.29189074e-01 9.14574269e-01 8.18014689e-01] [9.29189074e-01 8.54257311e-02 1.81985311e-01] [3.18014689e-01 7.08109256e-02 5.85425731e-01] [6.81985311e-01 7.08109256e-02 4.14574269e-01] [3.18014689e-01 9.29189074e-01 4.14574269e-01] [6.81985311e-01 9.29189074e-01 5.85425731e-01] [4.14574269e-01 1.81985311e-01 4.29189074e-01] [5.85425731e-01 8.18014689e-01 4.29189074e-01] [5.85425731e-01 1.81985311e-01 5.70810926e-01] [4.14574269e-01 8.18014689e-01 5.70810926e-01] [4.29189074e-01 4.14574269e-01 1.81985311e-01] [4.29189074e-01 5.85425731e-01 8.18014689e-01] [5.70810926e-01 5.85425731e-01 1.81985311e-01] [5.70810926e-01 4.14574269e-01 8.18014689e-01] [1.81985311e-01 4.29189074e-01 4.14574269e-01] [8.18014689e-01 4.29189074e-01 5.85425731e-01] [1.81985311e-01 5.70810926e-01 5.85425731e-01] [8.18014689e-01 5.70810926e-01 4.14574269e-01] [4.14574269e-01 6.81985311e-01 9.29189074e-01] [5.85425731e-01 3.18014689e-01 9.29189074e-01] [5.85425731e-01 6.81985311e-01 7.08109256e-02] [4.14574269e-01 3.18014689e-01 7.08109256e-02] [4.29189074e-01 9.14574269e-01 6.81985311e-01] [4.29189074e-01 8.54257311e-02 3.18014689e-01] [5.70810926e-01 8.54257311e-02 6.81985311e-01] [5.70810926e-01 9.14574269e-01 3.18014689e-01] [1.81985311e-01 9.29189074e-01 9.14574269e-01] [8.18014689e-01 9.29189074e-01 8.54257311e-02] [1.81985311e-01 7.08109256e-02 8.54257311e-02] [8.18014689e-01 7.08109256e-02 9.14574269e-01] [9.14574269e-01 1.81985311e-01 9.29189074e-01] [8.54257311e-02 8.18014689e-01 9.29189074e-01] [8.54257311e-02 1.81985311e-01 7.08109256e-02] [9.14574269e-01 8.18014689e-01 7.08109256e-02] [9.29189074e-01 4.14574269e-01 6.81985311e-01] [9.29189074e-01 5.85425731e-01 3.18014689e-01] [7.08109256e-02 5.85425731e-01 6.81985311e-01] [7.08109256e-02 4.14574269e-01 3.18014689e-01] [6.81985311e-01 4.29189074e-01 9.14574269e-01] [3.18014689e-01 4.29189074e-01 8.54257311e-02] [6.81985311e-01 5.70810926e-01 8.54257311e-02] [3.18014689e-01 5.70810926e-01 9.14574269e-01] [9.14574269e-01 6.81985311e-01 4.29189074e-01] [8.54257311e-02 3.18014689e-01 4.29189074e-01] [8.54257311e-02 6.81985311e-01 5.70810926e-01] [9.14574269e-01 3.18014689e-01 5.70810926e-01] [9.29189074e-01 9.14574269e-01 1.81985311e-01] [9.29189074e-01 8.54257311e-02 8.18014689e-01] [7.08109256e-02 8.54257311e-02 1.81985311e-01] [7.08109256e-02 9.14574269e-01 8.18014689e-01] [6.81985311e-01 9.29189074e-01 4.14574269e-01] [3.18014689e-01 9.29189074e-01 5.85425731e-01] [6.81985311e-01 7.08109256e-02 5.85425731e-01] [3.18014689e-01 7.08109256e-02 4.14574269e-01] [6.56236621e-01 3.61778296e-01 4.37635413e-02] [3.43763379e-01 6.38221704e-01 4.37635413e-02] [3.43763379e-01 3.61778296e-01 9.56236459e-01] [6.56236621e-01 6.38221704e-01 9.56236459e-01] [4.37635413e-02 6.56236621e-01 3.61778296e-01] [4.37635413e-02 3.43763379e-01 6.38221704e-01] [9.56236459e-01 3.43763379e-01 3.61778296e-01] [9.56236459e-01 6.56236621e-01 6.38221704e-01] [3.61778296e-01 4.37635413e-02 6.56236621e-01] [6.38221704e-01 4.37635413e-02 3.43763379e-01] [3.61778296e-01 9.56236459e-01 3.43763379e-01] [6.38221704e-01 9.56236459e-01 6.56236621e-01] [6.56236621e-01 8.61778296e-01 5.43763541e-01] [3.43763379e-01 1.38221704e-01 5.43763541e-01] [3.43763379e-01 8.61778296e-01 4.56236459e-01] [6.56236621e-01 1.38221704e-01 4.56236459e-01] [4.37635413e-02 1.56236621e-01 8.61778296e-01] [4.37635413e-02 8.43763379e-01 1.38221704e-01] [9.56236459e-01 8.43763379e-01 8.61778296e-01] [9.56236459e-01 1.56236621e-01 1.38221704e-01] [3.61778296e-01 5.43763541e-01 1.56236621e-01] [6.38221704e-01 5.43763541e-01 8.43763379e-01] [3.61778296e-01 4.56236459e-01 8.43763379e-01] [6.38221704e-01 4.56236459e-01 1.56236621e-01] [1.56236621e-01 3.61778296e-01 5.43763541e-01] [8.43763379e-01 6.38221704e-01 5.43763541e-01] [8.43763379e-01 3.61778296e-01 4.56236459e-01] [1.56236621e-01 6.38221704e-01 4.56236459e-01] [5.43763541e-01 6.56236621e-01 8.61778296e-01] [5.43763541e-01 3.43763379e-01 1.38221704e-01] [4.56236459e-01 3.43763379e-01 8.61778296e-01] [4.56236459e-01 6.56236621e-01 1.38221704e-01] [8.61778296e-01 4.37635413e-02 1.56236621e-01] [1.38221704e-01 4.37635413e-02 8.43763379e-01] [8.61778296e-01 9.56236459e-01 8.43763379e-01] [1.38221704e-01 9.56236459e-01 1.56236621e-01] [1.56236621e-01 8.61778296e-01 4.37635413e-02] [8.43763379e-01 1.38221704e-01 4.37635413e-02] [8.43763379e-01 8.61778296e-01 9.56236459e-01] [1.56236621e-01 1.38221704e-01 9.56236459e-01] [5.43763541e-01 1.56236621e-01 3.61778296e-01] [5.43763541e-01 8.43763379e-01 6.38221704e-01] [4.56236459e-01 8.43763379e-01 3.61778296e-01] [4.56236459e-01 1.56236621e-01 6.38221704e-01] [8.61778296e-01 5.43763541e-01 6.56236621e-01] [1.38221704e-01 5.43763541e-01 3.43763379e-01] [8.61778296e-01 4.56236459e-01 3.43763379e-01] [1.38221704e-01 4.56236459e-01 6.56236621e-01] [3.43763379e-01 6.38221704e-01 9.56236459e-01] [6.56236621e-01 3.61778296e-01 9.56236459e-01] [6.56236621e-01 6.38221704e-01 4.37635413e-02] [3.43763379e-01 3.61778296e-01 4.37635413e-02] [9.56236459e-01 3.43763379e-01 6.38221704e-01] [9.56236459e-01 6.56236621e-01 3.61778296e-01] [4.37635413e-02 6.56236621e-01 6.38221704e-01] [4.37635413e-02 3.43763379e-01 3.61778296e-01] [6.38221704e-01 9.56236459e-01 3.43763379e-01] [3.61778296e-01 9.56236459e-01 6.56236621e-01] [6.38221704e-01 4.37635413e-02 6.56236621e-01] [3.61778296e-01 4.37635413e-02 3.43763379e-01] [3.43763379e-01 1.38221704e-01 4.56236459e-01] [6.56236621e-01 8.61778296e-01 4.56236459e-01] [6.56236621e-01 1.38221704e-01 5.43763541e-01] [3.43763379e-01 8.61778296e-01 5.43763541e-01] [9.56236459e-01 8.43763379e-01 1.38221704e-01] [9.56236459e-01 1.56236621e-01 8.61778296e-01] [4.37635413e-02 1.56236621e-01 1.38221704e-01] [4.37635413e-02 8.43763379e-01 8.61778296e-01] [6.38221704e-01 4.56236459e-01 8.43763379e-01] [3.61778296e-01 4.56236459e-01 1.56236621e-01] [6.38221704e-01 5.43763541e-01 1.56236621e-01] [3.61778296e-01 5.43763541e-01 8.43763379e-01] [8.43763379e-01 6.38221704e-01 4.56236459e-01] [1.56236621e-01 3.61778296e-01 4.56236459e-01] [1.56236621e-01 6.38221704e-01 5.43763541e-01] [8.43763379e-01 3.61778296e-01 5.43763541e-01] [4.56236459e-01 3.43763379e-01 1.38221704e-01] [4.56236459e-01 6.56236621e-01 8.61778296e-01] [5.43763541e-01 6.56236621e-01 1.38221704e-01] [5.43763541e-01 3.43763379e-01 8.61778296e-01] [1.38221704e-01 9.56236459e-01 8.43763379e-01] [8.61778296e-01 9.56236459e-01 1.56236621e-01] [1.38221704e-01 4.37635413e-02 1.56236621e-01] [8.61778296e-01 4.37635413e-02 8.43763379e-01] [8.43763379e-01 1.38221704e-01 9.56236459e-01] [1.56236621e-01 8.61778296e-01 9.56236459e-01] [1.56236621e-01 1.38221704e-01 4.37635413e-02] [8.43763379e-01 8.61778296e-01 4.37635413e-02] [4.56236459e-01 8.43763379e-01 6.38221704e-01] [4.56236459e-01 1.56236621e-01 3.61778296e-01] [5.43763541e-01 1.56236621e-01 6.38221704e-01] [5.43763541e-01 8.43763379e-01 3.61778296e-01] [1.38221704e-01 4.56236459e-01 3.43763379e-01] [8.61778296e-01 4.56236459e-01 6.56236621e-01] [1.38221704e-01 5.43763541e-01 6.56236621e-01] [8.61778296e-01 5.43763541e-01 3.43763379e-01]] cellpar = Cell([[17.01909573642487, -6.117399360607489e-38, 0.0], [-4.935664170293187e-37, 17.01909573642487, 0.0], [0.0, 0.0, 17.01909573642487]]) forces = [[-5.19507577e-47 1.79135956e-09 -4.42986453e-10] [-5.59404136e-31 -1.79135956e-09 -4.42986453e-10] [-5.19507577e-47 1.79135956e-09 4.42986453e-10] [ 5.19507577e-47 -1.79135956e-09 4.42986453e-10] [-4.42986453e-10 1.59228498e-48 1.79135956e-09] [-4.42986453e-10 -5.59404136e-31 -1.79135956e-09] [ 4.42986453e-10 -1.59228498e-48 1.79135956e-09] [ 4.42986453e-10 -1.59228498e-48 -1.79135956e-09] [ 1.79135956e-09 -4.42986453e-10 0.00000000e+00] [-1.79135956e-09 -4.42986453e-10 -5.59404136e-31] [ 1.79135956e-09 4.42986453e-10 0.00000000e+00] [-1.79135956e-09 4.42986453e-10 0.00000000e+00] [-5.19507577e-47 1.79135956e-09 -4.42986453e-10] [-5.59404136e-31 -1.79135956e-09 -4.42986453e-10] [-5.19507577e-47 1.79135956e-09 4.42986453e-10] [ 5.19507577e-47 -1.79135956e-09 4.42986453e-10] [-4.42986453e-10 1.59228498e-48 1.79135956e-09] [-4.42986453e-10 -5.59404136e-31 -1.79135956e-09] [ 4.42986453e-10 -1.59228498e-48 1.79135956e-09] [ 4.42986453e-10 -1.59228498e-48 -1.79135956e-09] [ 1.79135956e-09 -4.42986453e-10 0.00000000e+00] [-1.79135956e-09 -4.42986453e-10 -5.59404136e-31] [ 1.79135956e-09 4.42986453e-10 0.00000000e+00] [-1.79135956e-09 4.42986453e-10 0.00000000e+00] [-5.19507577e-47 1.79135956e-09 -4.42986453e-10] [-5.59404136e-31 -1.79135956e-09 -4.42986453e-10] [-5.19507577e-47 1.79135956e-09 4.42986453e-10] [ 5.19507577e-47 -1.79135956e-09 4.42986453e-10] [-4.42986453e-10 1.59228498e-48 1.79135956e-09] [-4.42986453e-10 -5.59404136e-31 -1.79135956e-09] [ 4.42986453e-10 -1.59228498e-48 1.79135956e-09] [ 4.42986453e-10 -1.59228498e-48 -1.79135956e-09] [ 1.79135956e-09 -4.42986453e-10 0.00000000e+00] [-1.79135956e-09 -4.42986453e-10 -5.59404136e-31] [ 1.79135956e-09 4.42986453e-10 0.00000000e+00] [-1.79135956e-09 4.42986453e-10 0.00000000e+00] [-5.19507577e-47 1.79135956e-09 -4.42986453e-10] [-5.59404136e-31 -1.79135956e-09 -4.42986453e-10] [-5.19507577e-47 1.79135956e-09 4.42986453e-10] [ 5.19507577e-47 -1.79135956e-09 4.42986453e-10] [-4.42986453e-10 1.59228498e-48 1.79135956e-09] [-4.42986453e-10 -5.59404136e-31 -1.79135956e-09] [ 4.42986453e-10 -1.59228498e-48 1.79135956e-09] [ 4.42986453e-10 -1.59228498e-48 -1.79135956e-09] [ 1.79135956e-09 -4.42986453e-10 0.00000000e+00] [-1.79135956e-09 -4.42986453e-10 -5.59404136e-31] [ 1.79135956e-09 4.42986453e-10 0.00000000e+00] [-1.79135956e-09 4.42986453e-10 0.00000000e+00] [ 3.29469312e-09 1.20384773e-09 8.21963886e-10] [-3.29469312e-09 -1.20384773e-09 8.21963886e-10] [-3.29469312e-09 1.20384773e-09 -8.21963886e-10] [ 3.29469312e-09 -1.20384773e-09 -8.21963886e-10] [ 8.21963886e-10 3.29469312e-09 1.20384773e-09] [ 8.21963886e-10 -3.29469312e-09 -1.20384773e-09] [-8.21963886e-10 -3.29469312e-09 1.20384773e-09] [-8.21963886e-10 3.29469312e-09 -1.20384773e-09] [ 1.20384773e-09 8.21963886e-10 3.29469312e-09] [-1.20384773e-09 8.21963886e-10 -3.29469312e-09] [ 1.20384773e-09 -8.21963886e-10 -3.29469312e-09] [-1.20384773e-09 -8.21963886e-10 3.29469312e-09] [ 3.29469312e-09 1.20384773e-09 8.21963886e-10] [-3.29469312e-09 -1.20384773e-09 8.21963886e-10] [-3.29469312e-09 1.20384773e-09 -8.21963886e-10] [ 3.29469312e-09 -1.20384773e-09 -8.21963886e-10] [ 8.21963886e-10 3.29469312e-09 1.20384773e-09] [ 8.21963886e-10 -3.29469312e-09 -1.20384773e-09] [-8.21963886e-10 -3.29469312e-09 1.20384773e-09] [-8.21963886e-10 3.29469312e-09 -1.20384773e-09] [ 1.20384773e-09 8.21963886e-10 3.29469312e-09] [-1.20384773e-09 8.21963886e-10 -3.29469312e-09] [ 1.20384773e-09 -8.21963886e-10 -3.29469312e-09] [-1.20384773e-09 -8.21963886e-10 3.29469312e-09] [ 3.29469312e-09 1.20384773e-09 8.21963886e-10] [-3.29469312e-09 -1.20384773e-09 8.21963886e-10] [-3.29469312e-09 1.20384773e-09 -8.21963886e-10] [ 3.29469312e-09 -1.20384773e-09 -8.21963886e-10] [ 8.21963886e-10 3.29469312e-09 1.20384773e-09] [ 8.21963886e-10 -3.29469312e-09 -1.20384773e-09] [-8.21963886e-10 -3.29469312e-09 1.20384773e-09] [-8.21963886e-10 3.29469312e-09 -1.20384773e-09] [ 1.20384773e-09 8.21963886e-10 3.29469312e-09] [-1.20384773e-09 8.21963886e-10 -3.29469312e-09] [ 1.20384773e-09 -8.21963886e-10 -3.29469312e-09] [-1.20384773e-09 -8.21963886e-10 3.29469312e-09] [ 3.29469312e-09 1.20384773e-09 8.21963886e-10] [-3.29469312e-09 -1.20384773e-09 8.21963886e-10] [-3.29469312e-09 1.20384773e-09 -8.21963886e-10] [ 3.29469312e-09 -1.20384773e-09 -8.21963886e-10] [ 8.21963886e-10 3.29469312e-09 1.20384773e-09] [ 8.21963886e-10 -3.29469312e-09 -1.20384773e-09] [-8.21963886e-10 -3.29469312e-09 1.20384773e-09] [-8.21963886e-10 3.29469312e-09 -1.20384773e-09] [ 1.20384773e-09 8.21963886e-10 3.29469312e-09] [-1.20384773e-09 8.21963886e-10 -3.29469312e-09] [ 1.20384773e-09 -8.21963886e-10 -3.29469312e-09] [-1.20384773e-09 -8.21963886e-10 3.29469312e-09] [-3.29469312e-09 -1.20384773e-09 -8.21963886e-10] [ 3.29469312e-09 1.20384773e-09 -8.21963886e-10] [ 3.29469312e-09 -1.20384773e-09 8.21963886e-10] [-3.29469312e-09 1.20384773e-09 8.21963886e-10] [-8.21963886e-10 -3.29469312e-09 -1.20384773e-09] [-8.21963886e-10 3.29469312e-09 1.20384773e-09] [ 8.21963886e-10 3.29469312e-09 -1.20384773e-09] [ 8.21963886e-10 -3.29469312e-09 1.20384773e-09] [-1.20384773e-09 -8.21963886e-10 -3.29469312e-09] [ 1.20384773e-09 -8.21963886e-10 3.29469312e-09] [-1.20384773e-09 8.21963886e-10 3.29469312e-09] [ 1.20384773e-09 8.21963886e-10 -3.29469312e-09] [-3.29469312e-09 -1.20384773e-09 -8.21963886e-10] [ 3.29469312e-09 1.20384773e-09 -8.21963886e-10] [ 3.29469312e-09 -1.20384773e-09 8.21963886e-10] [-3.29469312e-09 1.20384773e-09 8.21963886e-10] [-8.21963886e-10 -3.29469312e-09 -1.20384773e-09] [-8.21963886e-10 3.29469312e-09 1.20384773e-09] [ 8.21963886e-10 3.29469312e-09 -1.20384773e-09] [ 8.21963886e-10 -3.29469312e-09 1.20384773e-09] [-1.20384773e-09 -8.21963886e-10 -3.29469312e-09] [ 1.20384773e-09 -8.21963886e-10 3.29469312e-09] [-1.20384773e-09 8.21963886e-10 3.29469312e-09] [ 1.20384773e-09 8.21963886e-10 -3.29469312e-09] [-3.29469312e-09 -1.20384773e-09 -8.21963886e-10] [ 3.29469312e-09 1.20384773e-09 -8.21963886e-10] [ 3.29469312e-09 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3.29469312e-09] [ 1.20384773e-09 8.21963886e-10 -3.29469312e-09] [-1.51215873e-09 -1.02796416e-09 -3.24365920e-09] [ 1.51215873e-09 1.02796416e-09 -3.24365920e-09] [ 1.51215873e-09 -1.02796416e-09 3.24365920e-09] [-1.51215873e-09 1.02796416e-09 3.24365920e-09] [-3.24365920e-09 -1.51215873e-09 -1.02796416e-09] [-3.24365920e-09 1.51215873e-09 1.02796416e-09] [ 3.24365920e-09 1.51215873e-09 -1.02796416e-09] [ 3.24365920e-09 -1.51215873e-09 1.02796416e-09] [-1.02796416e-09 -3.24365920e-09 -1.51215873e-09] [ 1.02796416e-09 -3.24365920e-09 1.51215873e-09] [-1.02796416e-09 3.24365920e-09 1.51215873e-09] [ 1.02796416e-09 3.24365920e-09 -1.51215873e-09] [-1.51215873e-09 -1.02796416e-09 -3.24365920e-09] [ 1.51215873e-09 1.02796416e-09 -3.24365920e-09] [ 1.51215873e-09 -1.02796416e-09 3.24365920e-09] [-1.51215873e-09 1.02796416e-09 3.24365920e-09] [-3.24365920e-09 -1.51215873e-09 -1.02796416e-09] [-3.24365920e-09 1.51215873e-09 1.02796416e-09] [ 3.24365920e-09 1.51215873e-09 -1.02796416e-09] [ 3.24365920e-09 -1.51215873e-09 1.02796416e-09] [-1.02796416e-09 -3.24365920e-09 -1.51215873e-09] [ 1.02796416e-09 -3.24365920e-09 1.51215873e-09] [-1.02796416e-09 3.24365920e-09 1.51215873e-09] [ 1.02796416e-09 3.24365920e-09 -1.51215873e-09] [-1.51215873e-09 -1.02796416e-09 -3.24365920e-09] [ 1.51215873e-09 1.02796416e-09 -3.24365920e-09] [ 1.51215873e-09 -1.02796416e-09 3.24365920e-09] [-1.51215873e-09 1.02796416e-09 3.24365920e-09] [-3.24365920e-09 -1.51215873e-09 -1.02796416e-09] [-3.24365920e-09 1.51215873e-09 1.02796416e-09] [ 3.24365920e-09 1.51215873e-09 -1.02796416e-09] [ 3.24365920e-09 -1.51215873e-09 1.02796416e-09] [-1.02796416e-09 -3.24365920e-09 -1.51215873e-09] [ 1.02796416e-09 -3.24365920e-09 1.51215873e-09] [-1.02796416e-09 3.24365920e-09 1.51215873e-09] [ 1.02796416e-09 3.24365920e-09 -1.51215873e-09] [-1.51215873e-09 -1.02796416e-09 -3.24365920e-09] [ 1.51215873e-09 1.02796416e-09 -3.24365920e-09] [ 1.51215873e-09 -1.02796416e-09 3.24365920e-09] [-1.51215873e-09 1.02796416e-09 3.24365920e-09] [-3.24365920e-09 -1.51215873e-09 -1.02796416e-09] [-3.24365920e-09 1.51215873e-09 1.02796416e-09] [ 3.24365920e-09 1.51215873e-09 -1.02796416e-09] [ 3.24365920e-09 -1.51215873e-09 1.02796416e-09] [-1.02796416e-09 -3.24365920e-09 -1.51215873e-09] [ 1.02796416e-09 -3.24365920e-09 1.51215873e-09] [-1.02796416e-09 3.24365920e-09 1.51215873e-09] [ 1.02796416e-09 3.24365920e-09 -1.51215873e-09] [ 1.51215873e-09 1.02796416e-09 3.24365920e-09] [-1.51215873e-09 -1.02796416e-09 3.24365920e-09] [-1.51215873e-09 1.02796416e-09 -3.24365920e-09] [ 1.51215873e-09 -1.02796416e-09 -3.24365920e-09] [ 3.24365920e-09 1.51215873e-09 1.02796416e-09] [ 3.24365920e-09 -1.51215873e-09 -1.02796416e-09] [-3.24365920e-09 -1.51215873e-09 1.02796416e-09] [-3.24365920e-09 1.51215873e-09 -1.02796416e-09] [ 1.02796416e-09 3.24365920e-09 1.51215873e-09] [-1.02796416e-09 3.24365920e-09 -1.51215873e-09] [ 1.02796416e-09 -3.24365920e-09 -1.51215873e-09] [-1.02796416e-09 -3.24365920e-09 1.51215873e-09] [ 1.51215873e-09 1.02796416e-09 3.24365920e-09] [-1.51215873e-09 -1.02796416e-09 3.24365920e-09] [-1.51215873e-09 1.02796416e-09 -3.24365920e-09] [ 1.51215873e-09 -1.02796416e-09 -3.24365920e-09] [ 3.24365920e-09 1.51215873e-09 1.02796416e-09] [ 3.24365920e-09 -1.51215873e-09 -1.02796416e-09] [-3.24365920e-09 -1.51215873e-09 1.02796416e-09] [-3.24365920e-09 1.51215873e-09 -1.02796416e-09] [ 1.02796416e-09 3.24365920e-09 1.51215873e-09] [-1.02796416e-09 3.24365920e-09 -1.51215873e-09] [ 1.02796416e-09 -3.24365920e-09 -1.51215873e-09] [-1.02796416e-09 -3.24365920e-09 1.51215873e-09] [ 1.51215873e-09 1.02796416e-09 3.24365920e-09] [-1.51215873e-09 -1.02796416e-09 3.24365920e-09] [-1.51215873e-09 1.02796416e-09 -3.24365920e-09] [ 1.51215873e-09 -1.02796416e-09 -3.24365920e-09] [ 3.24365920e-09 1.51215873e-09 1.02796416e-09] [ 3.24365920e-09 -1.51215873e-09 -1.02796416e-09] [-3.24365920e-09 -1.51215873e-09 1.02796416e-09] [-3.24365920e-09 1.51215873e-09 -1.02796416e-09] [ 1.02796416e-09 3.24365920e-09 1.51215873e-09] [-1.02796416e-09 3.24365920e-09 -1.51215873e-09] [ 1.02796416e-09 -3.24365920e-09 -1.51215873e-09] [-1.02796416e-09 -3.24365920e-09 1.51215873e-09] [ 1.51215873e-09 1.02796416e-09 3.24365920e-09] [-1.51215873e-09 -1.02796416e-09 3.24365920e-09] [-1.51215873e-09 1.02796416e-09 -3.24365920e-09] [ 1.51215873e-09 -1.02796416e-09 -3.24365920e-09] [ 3.24365920e-09 1.51215873e-09 1.02796416e-09] [ 3.24365920e-09 -1.51215873e-09 -1.02796416e-09] [-3.24365920e-09 -1.51215873e-09 1.02796416e-09] [-3.24365920e-09 1.51215873e-09 -1.02796416e-09] [ 1.02796416e-09 3.24365920e-09 1.51215873e-09] [-1.02796416e-09 3.24365920e-09 -1.51215873e-09] [ 1.02796416e-09 -3.24365920e-09 -1.51215873e-09] [-1.02796416e-09 -3.24365920e-09 1.51215873e-09]] stress = [3.90272564e-12 3.90272564e-12 3.90272564e-12 0.00000000e+00 0.00000000e+00 4.53916762e-34] energy per atom = -0.18274355315534857 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0