element(s): ['C'] AFLOW prototype label: A_oI120_71_lmn6o Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'x2', 'z2', 'x3', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.9765', '0.53839131', '0.53253026', '0.087794084', '0.41181715', '0.79695569', '0.077206239', '0.95291847', '0.41287669', '0.84820465', '0.25285259', '0.080318454', '0.91460436', '0.33504004', '0.12991053', '0.82302819', '0.12822295', '0.15791096', '0.95658327', '0.28466999', '0.25169645', '0.86554334', '0.080688437', '0.28688349', '0.93091231', '0.15926312', '0.33373657'] model name: DUNN_WenTadmor_2019v3_C__MO_714772088128_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0.58818285 0.08779408] [0.79695569 0.92279376 0. ] [0.95291847 0. 0.41287669] [0.34820465 0.41968155 0.75285259] [0.41460436 0.37008947 0.83504004] [0.32302819 0.34208904 0.62822295] [0.45658327 0.24830355 0.78466999] [0.36554334 0.21311651 0.58068844] [0.43091231 0.16626343 0.65926312]] spacegroup = 71 cell = [[16.9765, 0, 0], [0, 9.0405, 0], [0, 0, 9.14]] ========================================= Step Time Energy fmax BFGS: 0 02:27:31 -899.496316 1.2316 BFGS: 1 02:27:37 -900.822444 0.7698 BFGS: 2 02:27:42 -901.687221 0.5313 BFGS: 3 02:27:47 -901.902946 0.3690 BFGS: 4 02:27:56 -902.067121 0.2727 BFGS: 5 02:28:09 -902.117756 0.1652 BFGS: 6 02:28:19 -902.148054 0.1436 BFGS: 7 02:28:30 -902.166022 0.1100 BFGS: 8 02:28:41 -902.181829 0.0932 BFGS: 9 02:28:48 -902.193023 0.1040 BFGS: 10 02:28:57 -902.203958 0.1023 BFGS: 11 02:29:07 -902.216030 0.0904 BFGS: 12 02:29:16 -902.227687 0.0843 BFGS: 13 02:29:23 -902.234902 0.0546 BFGS: 14 02:29:34 -902.237988 0.0616 BFGS: 15 02:29:43 -902.239484 0.0637 BFGS: 16 02:29:53 -902.240699 0.0628 BFGS: 17 02:30:03 -902.241468 0.0604 BFGS: 18 02:30:11 -902.241837 0.0587 BFGS: 19 02:30:16 -902.242086 0.0581 BFGS: 20 02:30:25 -902.242416 0.0580 BFGS: 21 02:30:35 -902.242881 0.0584 BFGS: 22 02:30:44 -902.243492 0.0591 BFGS: 23 02:30:53 -902.244288 0.0597 BFGS: 24 02:31:03 -902.245409 0.0596 BFGS: 25 02:31:12 -902.246958 0.0582 BFGS: 26 02:31:20 -902.248631 0.0554 BFGS: 27 02:31:28 -902.249826 0.0529 BFGS: 28 02:31:35 -902.250501 0.0517 BFGS: 29 02:31:41 -902.251094 0.0513 BFGS: 30 02:31:50 -902.252075 0.0511 BFGS: 31 02:32:01 -902.253786 0.0594 BFGS: 32 02:32:06 -902.255473 0.0660 BFGS: 33 02:32:11 -902.257248 0.0668 BFGS: 34 02:32:23 -902.259083 0.0656 BFGS: 35 02:32:33 -902.260955 0.0642 BFGS: 36 02:32:43 -902.262854 0.0633 BFGS: 37 02:32:50 -902.264779 0.0630 BFGS: 38 02:32:55 -902.266728 0.0630 BFGS: 39 02:33:06 -902.268701 0.0633 BFGS: 40 02:33:15 -902.270695 0.0636 BFGS: 41 02:33:21 -902.272709 0.0640 BFGS: 42 02:33:26 -902.274738 0.0643 BFGS: 43 02:33:29 -902.276779 0.0646 BFGS: 44 02:33:35 -902.278830 0.0647 BFGS: 45 02:33:40 -902.280888 0.0648 BFGS: 46 02:33:47 -902.282949 0.0648 BFGS: 47 02:33:54 -902.285013 0.0646 BFGS: 48 02:34:05 -902.287076 0.0644 BFGS: 49 02:34:17 -902.289137 0.0641 BFGS: 50 02:34:20 -902.291195 0.0638 BFGS: 51 02:34:28 -902.293248 0.0633 BFGS: 52 02:34:35 -902.295297 0.0629 BFGS: 53 02:34:42 -902.297341 0.0624 BFGS: 54 02:34:51 -902.299379 0.0618 BFGS: 55 02:34:59 -902.301412 0.0613 BFGS: 56 02:35:09 -902.303439 0.0607 BFGS: 57 02:35:17 -902.305461 0.0601 BFGS: 58 02:35:25 -902.307479 0.0595 BFGS: 59 02:35:33 -902.309492 0.0589 BFGS: 60 02:35:39 -902.311501 0.0583 BFGS: 61 02:35:44 -902.313508 0.0577 BFGS: 62 02:35:51 -902.315511 0.0571 BFGS: 63 02:35:59 -902.317512 0.0565 BFGS: 64 02:36:05 -902.319514 0.0560 BFGS: 65 02:36:15 -902.321514 0.0554 BFGS: 66 02:36:24 -902.323513 0.0549 BFGS: 67 02:36:30 -902.325515 0.0543 BFGS: 68 02:36:38 -902.327520 0.0538 BFGS: 69 02:36:48 -902.329526 0.0533 BFGS: 70 02:36:58 -902.331533 0.0528 BFGS: 71 02:37:04 -902.333540 0.0528 BFGS: 72 02:37:09 -902.335552 0.0532 BFGS: 73 02:37:16 -902.337568 0.0537 BFGS: 74 02:37:18 -902.339585 0.0541 BFGS: 75 02:37:28 -902.341605 0.0545 BFGS: 76 02:37:32 -902.343627 0.0549 BFGS: 77 02:37:37 -902.345651 0.0552 BFGS: 78 02:37:46 -902.347678 0.0556 BFGS: 79 02:37:58 -902.349707 0.0559 BFGS: 80 02:38:02 -902.351739 0.0563 BFGS: 81 02:38:08 -902.353773 0.0566 BFGS: 82 02:38:18 -902.355812 0.0569 BFGS: 83 02:38:29 -902.357862 0.0572 BFGS: 84 02:38:37 -902.359917 0.0575 BFGS: 85 02:38:43 -902.361976 0.0578 BFGS: 86 02:38:49 -902.364039 0.0581 BFGS: 87 02:38:58 -902.366107 0.0584 BFGS: 88 02:39:07 -902.368178 0.0586 BFGS: 89 02:39:15 -902.370253 0.0589 BFGS: 90 02:39:21 -902.372331 0.0591 BFGS: 91 02:39:24 -902.374411 0.0593 BFGS: 92 02:39:27 -902.376493 0.0595 BFGS: 93 02:39:36 -902.378577 0.0597 BFGS: 94 02:39:45 -902.380663 0.0598 BFGS: 95 02:39:54 -902.382751 0.0600 BFGS: 96 02:40:01 -902.384840 0.0602 BFGS: 97 02:40:08 -902.386932 0.0603 BFGS: 98 02:40:15 -902.389025 0.0604 BFGS: 99 02:40:18 -902.391120 0.0606 BFGS: 100 02:40:28 -902.393217 0.0607 BFGS: 101 02:40:37 -902.395315 0.0608 BFGS: 102 02:40:48 -902.397415 0.0609 BFGS: 103 02:40:55 -902.399517 0.0610 BFGS: 104 02:41:05 -902.401620 0.0611 BFGS: 105 02:41:12 -902.403725 0.0612 BFGS: 106 02:41:25 -902.405832 0.0613 BFGS: 107 02:41:35 -902.407940 0.0613 BFGS: 108 02:41:43 -902.410049 0.0614 BFGS: 109 02:41:51 -902.412160 0.0615 BFGS: 110 02:41:59 -902.414272 0.0616 BFGS: 111 02:42:12 -902.416385 0.0616 BFGS: 112 02:42:19 -902.418499 0.0617 BFGS: 113 02:42:29 -902.420616 0.0617 BFGS: 114 02:42:40 -902.422734 0.0618 BFGS: 115 02:42:46 -902.424853 0.0618 BFGS: 116 02:42:51 -902.426973 0.0619 BFGS: 117 02:43:00 -902.429095 0.0619 BFGS: 118 02:43:06 -902.431218 0.0619 BFGS: 119 02:43:14 -902.433341 0.0619 BFGS: 120 02:43:23 -902.435465 0.0620 BFGS: 121 02:43:33 -902.437590 0.0622 BFGS: 122 02:43:41 -902.439715 0.0624 BFGS: 123 02:43:49 -902.441839 0.0626 BFGS: 124 02:43:58 -902.443964 0.0628 BFGS: 125 02:44:07 -902.446090 0.0630 BFGS: 126 02:44:18 -902.448216 0.0632 BFGS: 127 02:44:30 -902.450342 0.0633 BFGS: 128 02:44:38 -902.452468 0.0635 BFGS: 129 02:44:45 -902.454593 0.0637 BFGS: 130 02:44:48 -902.456719 0.0638 BFGS: 131 02:44:56 -902.458844 0.0639 BFGS: 132 02:45:07 -902.460969 0.0641 BFGS: 133 02:45:15 -902.463093 0.0642 BFGS: 134 02:45:19 -902.465216 0.0643 BFGS: 135 02:45:27 -902.467339 0.0644 BFGS: 136 02:45:33 -902.469460 0.0645 BFGS: 137 02:45:45 -902.471581 0.0646 BFGS: 138 02:45:54 -902.473701 0.0647 BFGS: 139 02:46:02 -902.475820 0.0648 BFGS: 140 02:46:10 -902.477937 0.0648 BFGS: 141 02:46:13 -902.480053 0.0649 BFGS: 142 02:46:20 -902.482168 0.0650 BFGS: 143 02:46:23 -902.484281 0.0650 BFGS: 144 02:46:29 -902.486391 0.0651 BFGS: 145 02:46:38 -902.488504 0.0651 BFGS: 146 02:46:45 -902.490617 0.0651 BFGS: 147 02:46:53 -902.492731 0.0651 BFGS: 148 02:46:55 -902.494844 0.0651 BFGS: 149 02:46:58 -902.496956 0.0651 BFGS: 150 02:47:00 -902.499066 0.0651 BFGS: 151 02:47:06 -902.501173 0.0650 BFGS: 152 02:47:12 -902.503277 0.0650 BFGS: 153 02:47:18 -902.505379 0.0650 BFGS: 154 02:47:25 -902.507477 0.0649 BFGS: 155 02:47:32 -902.509573 0.0649 BFGS: 156 02:47:34 -902.511665 0.0648 BFGS: 157 02:47:42 -902.513754 0.0647 BFGS: 158 02:47:45 -902.515839 0.0647 BFGS: 159 02:47:49 -902.517920 0.0646 BFGS: 160 02:47:55 -902.519997 0.0645 BFGS: 161 02:47:58 -902.522069 0.0644 BFGS: 162 02:48:05 -902.524137 0.0643 BFGS: 163 02:48:12 -902.526200 0.0642 BFGS: 164 02:48:18 -902.528258 0.0641 BFGS: 165 02:48:24 -902.530311 0.0640 BFGS: 166 02:48:33 -902.532359 0.0639 BFGS: 167 02:48:42 -902.534402 0.0638 BFGS: 168 02:48:49 -902.536439 0.0637 BFGS: 169 02:48:54 -902.538470 0.0636 BFGS: 170 02:49:02 -902.540496 0.0636 BFGS: 171 02:49:10 -902.542517 0.0636 BFGS: 172 02:49:17 -902.544531 0.0636 BFGS: 173 02:49:21 -902.546539 0.0636 BFGS: 174 02:49:26 -902.548541 0.0635 BFGS: 175 02:49:32 -902.550537 0.0635 BFGS: 176 02:49:40 -902.552527 0.0634 BFGS: 177 02:49:49 -902.554510 0.0634 BFGS: 178 02:49:58 -902.556487 0.0633 BFGS: 179 02:50:03 -902.558457 0.0632 BFGS: 180 02:50:09 -902.560421 0.0631 BFGS: 181 02:50:17 -902.562377 0.0630 BFGS: 182 02:50:25 -902.564327 0.0629 BFGS: 183 02:50:30 -902.566270 0.0628 BFGS: 184 02:50:38 -902.568206 0.0627 BFGS: 185 02:50:40 -902.570135 0.0626 BFGS: 186 02:50:45 -902.572057 0.0624 BFGS: 187 02:50:55 -902.573972 0.0623 BFGS: 188 02:51:05 -902.575879 0.0622 BFGS: 189 02:51:12 -902.577779 0.0620 BFGS: 190 02:51:18 -902.579672 0.0618 BFGS: 191 02:51:24 -902.581557 0.0617 BFGS: 192 02:51:33 -902.583435 0.0615 BFGS: 193 02:51:39 -902.585306 0.0613 BFGS: 194 02:51:45 -902.587170 0.0611 BFGS: 195 02:51:50 -902.589026 0.0609 BFGS: 196 02:51:58 -902.590875 0.0608 BFGS: 197 02:52:05 -902.592716 0.0606 BFGS: 198 02:52:12 -902.594549 0.0604 BFGS: 199 02:52:19 -902.596374 0.0601 BFGS: 200 02:52:27 -902.598192 0.0599 BFGS: 201 02:52:38 -902.600001 0.0597 BFGS: 202 02:52:46 -902.601803 0.0595 BFGS: 203 02:52:49 -902.603596 0.0593 BFGS: 204 02:52:56 -902.605382 0.0590 BFGS: 205 02:53:04 -902.607159 0.0588 BFGS: 206 02:53:10 -902.608928 0.0586 BFGS: 207 02:53:20 -902.610689 0.0583 BFGS: 208 02:53:27 -902.612442 0.0581 BFGS: 209 02:53:36 -902.614187 0.0578 BFGS: 210 02:53:44 -902.615924 0.0576 BFGS: 211 02:53:49 -902.617652 0.0573 BFGS: 212 02:53:57 -902.619372 0.0571 BFGS: 213 02:54:08 -902.621083 0.0568 BFGS: 214 02:54:14 -902.622787 0.0565 BFGS: 215 02:54:19 -902.624482 0.0563 BFGS: 216 02:54:22 -902.626168 0.0560 BFGS: 217 02:54:26 -902.627847 0.0557 BFGS: 218 02:54:33 -902.629517 0.0555 BFGS: 219 02:54:41 -902.631178 0.0552 BFGS: 220 02:54:43 -902.632832 0.0549 BFGS: 221 02:54:51 -902.634477 0.0546 BFGS: 222 02:54:57 -902.636113 0.0543 BFGS: 223 02:55:05 -902.637741 0.0540 BFGS: 224 02:55:12 -902.639361 0.0538 BFGS: 225 02:55:15 -902.640973 0.0535 BFGS: 226 02:55:18 -902.642576 0.0532 BFGS: 227 02:55:21 -902.644170 0.0529 BFGS: 228 02:55:29 -902.645757 0.0526 BFGS: 229 02:55:38 -902.647337 0.0523 BFGS: 230 02:55:46 -902.648910 0.0521 BFGS: 231 02:55:51 -902.650474 0.0518 BFGS: 232 02:55:57 -902.652030 0.0515 BFGS: 233 02:56:06 -902.653578 0.0512 BFGS: 234 02:56:09 -902.655117 0.0510 BFGS: 235 02:56:11 -902.656647 0.0507 BFGS: 236 02:56:16 -902.658168 0.0504 BFGS: 237 02:56:24 -902.659681 0.0501 BFGS: 238 02:56:31 -902.661185 0.0498 BFGS: 239 02:56:40 -902.662679 0.0495 BFGS: 240 02:56:45 -902.664165 0.0492 BFGS: 241 02:56:51 -902.665641 0.0489 BFGS: 242 02:56:59 -902.667109 0.0486 BFGS: 243 02:57:04 -902.668567 0.0483 BFGS: 244 02:57:11 -902.670016 0.0480 BFGS: 245 02:57:19 -902.671455 0.0477 BFGS: 246 02:57:22 -902.672886 0.0474 BFGS: 247 02:57:24 -902.674307 0.0471 BFGS: 248 02:57:30 -902.675718 0.0468 BFGS: 249 02:57:37 -902.677120 0.0465 BFGS: 250 02:57:41 -902.678513 0.0462 BFGS: 251 02:57:45 -902.679897 0.0459 BFGS: 252 02:57:47 -902.681272 0.0456 BFGS: 253 02:57:51 -902.682637 0.0453 BFGS: 254 02:58:00 -902.683993 0.0449 BFGS: 255 02:58:06 -902.685340 0.0446 BFGS: 256 02:58:13 -902.686677 0.0443 BFGS: 257 02:58:22 -902.688005 0.0440 BFGS: 258 02:58:30 -902.689323 0.0437 BFGS: 259 02:58:38 -902.690632 0.0434 BFGS: 260 02:58:43 -902.691931 0.0430 BFGS: 261 02:58:47 -902.693221 0.0427 BFGS: 262 02:58:52 -902.694502 0.0424 BFGS: 263 02:58:55 -902.695773 0.0420 BFGS: 264 02:59:04 -902.697034 0.0417 BFGS: 265 02:59:07 -902.698286 0.0414 BFGS: 266 02:59:12 -902.699528 0.0410 BFGS: 267 02:59:15 -902.700761 0.0407 BFGS: 268 02:59:19 -902.701985 0.0404 BFGS: 269 02:59:21 -902.703199 0.0400 BFGS: 270 02:59:28 -902.704404 0.0397 BFGS: 271 02:59:36 -902.705599 0.0393 BFGS: 272 02:59:41 -902.706785 0.0390 BFGS: 273 02:59:47 -902.707961 0.0386 BFGS: 274 02:59:54 -902.709129 0.0383 BFGS: 275 02:59:58 -902.710286 0.0379 BFGS: 276 03:00:02 -902.711435 0.0376 BFGS: 277 03:00:08 -902.712574 0.0372 BFGS: 278 03:00:15 -902.713704 0.0369 BFGS: 279 03:00:21 -902.714825 0.0365 BFGS: 280 03:00:28 -902.715937 0.0362 BFGS: 281 03:00:33 -902.717040 0.0358 BFGS: 282 03:00:41 -902.718133 0.0355 BFGS: 283 03:00:45 -902.719217 0.0351 BFGS: 284 03:00:49 -902.720293 0.0348 BFGS: 285 03:00:51 -902.721359 0.0344 BFGS: 286 03:00:58 -902.722417 0.0341 BFGS: 287 03:01:06 -902.723465 0.0337 BFGS: 288 03:01:14 -902.724505 0.0334 BFGS: 289 03:01:21 -902.725536 0.0330 BFGS: 290 03:01:25 -902.726558 0.0326 BFGS: 291 03:01:33 -902.727571 0.0323 BFGS: 292 03:01:41 -902.728576 0.0319 BFGS: 293 03:01:44 -902.729572 0.0316 BFGS: 294 03:01:50 -902.730559 0.0312 BFGS: 295 03:02:01 -902.731538 0.0309 BFGS: 296 03:02:07 -902.732509 0.0305 BFGS: 297 03:02:15 -902.733470 0.0302 BFGS: 298 03:02:22 -902.734424 0.0298 BFGS: 299 03:02:27 -902.735369 0.0295 BFGS: 300 03:02:28 -902.736306 0.0291 BFGS: 301 03:02:32 -902.737235 0.0288 BFGS: 302 03:02:38 -902.738155 0.0284 BFGS: 303 03:02:45 -902.739068 0.0281 BFGS: 304 03:02:53 -902.739972 0.0277 BFGS: 305 03:03:01 -902.740868 0.0274 BFGS: 306 03:03:06 -902.741757 0.0270 BFGS: 307 03:03:14 -902.742637 0.0267 BFGS: 308 03:03:22 -902.743510 0.0263 BFGS: 309 03:03:27 -902.744375 0.0260 BFGS: 310 03:03:37 -902.745232 0.0256 BFGS: 311 03:03:43 -902.746081 0.0253 BFGS: 312 03:03:50 -902.746923 0.0249 BFGS: 313 03:03:58 -902.747757 0.0246 BFGS: 314 03:04:01 -902.748584 0.0242 BFGS: 315 03:04:10 -902.749403 0.0239 BFGS: 316 03:04:17 -902.750215 0.0236 BFGS: 317 03:04:23 -902.751020 0.0232 BFGS: 318 03:04:26 -902.751818 0.0229 BFGS: 319 03:04:33 -902.752608 0.0226 BFGS: 320 03:04:42 -902.753391 0.0222 BFGS: 321 03:04:46 -902.754167 0.0219 BFGS: 322 03:04:52 -902.754937 0.0216 BFGS: 323 03:04:58 -902.755699 0.0212 BFGS: 324 03:05:01 -902.756454 0.0209 BFGS: 325 03:05:04 -902.757203 0.0206 BFGS: 326 03:05:11 -902.757945 0.0202 BFGS: 327 03:05:19 -902.758680 0.0200 BFGS: 328 03:05:25 -902.759408 0.0198 BFGS: 329 03:05:29 -902.760130 0.0196 BFGS: 330 03:05:39 -902.760845 0.0194 BFGS: 331 03:05:41 -902.761553 0.0192 BFGS: 332 03:05:43 -902.762255 0.0190 BFGS: 333 03:05:49 -902.762951 0.0188 BFGS: 334 03:05:58 -902.763640 0.0186 BFGS: 335 03:06:09 -902.764323 0.0184 BFGS: 336 03:06:15 -902.765000 0.0182 BFGS: 337 03:06:23 -902.765670 0.0180 BFGS: 338 03:06:31 -902.766334 0.0178 BFGS: 339 03:06:34 -902.766992 0.0176 BFGS: 340 03:06:38 -902.767644 0.0174 BFGS: 341 03:06:45 -902.768289 0.0172 BFGS: 342 03:06:54 -902.768927 0.0170 BFGS: 343 03:07:02 -902.769559 0.0168 BFGS: 344 03:07:09 -902.770184 0.0166 BFGS: 345 03:07:17 -902.770803 0.0165 BFGS: 346 03:07:25 -902.771416 0.0163 BFGS: 347 03:07:32 -902.772022 0.0161 BFGS: 348 03:07:35 -902.772621 0.0159 BFGS: 349 03:07:38 -902.773215 0.0157 BFGS: 350 03:07:48 -902.773801 0.0155 BFGS: 351 03:07:57 -902.774382 0.0153 BFGS: 352 03:08:02 -902.774957 0.0151 BFGS: 353 03:08:10 -902.775525 0.0149 BFGS: 354 03:08:12 -902.776086 0.0147 BFGS: 355 03:08:18 -902.776641 0.0145 BFGS: 356 03:08:24 -902.777189 0.0143 BFGS: 357 03:08:30 -902.777730 0.0141 BFGS: 358 03:08:32 -902.778265 0.0139 BFGS: 359 03:08:36 -902.778793 0.0137 BFGS: 360 03:08:41 -902.779314 0.0135 BFGS: 361 03:08:45 -902.779828 0.0133 BFGS: 362 03:08:53 -902.780336 0.0131 BFGS: 363 03:09:01 -902.780837 0.0129 BFGS: 364 03:09:08 -902.781331 0.0127 BFGS: 365 03:09:14 -902.781819 0.0125 BFGS: 366 03:09:17 -902.782301 0.0123 BFGS: 367 03:09:23 -902.782776 0.0121 BFGS: 368 03:09:26 -902.783244 0.0119 BFGS: 369 03:09:29 -902.783707 0.0118 BFGS: 370 03:09:37 -902.784163 0.0116 BFGS: 371 03:09:45 -902.784612 0.0114 BFGS: 372 03:09:53 -902.785056 0.0112 BFGS: 373 03:09:58 -902.785493 0.0110 BFGS: 374 03:10:08 -902.785924 0.0108 BFGS: 375 03:10:15 -902.786349 0.0106 BFGS: 376 03:10:21 -902.786768 0.0104 BFGS: 377 03:10:30 -902.787181 0.0102 BFGS: 378 03:10:33 -902.787588 0.0100 BFGS: 379 03:10:43 -902.787990 0.0098 BFGS: 380 03:10:48 -902.788385 0.0096 BFGS: 381 03:10:49 -902.788775 0.0095 BFGS: 382 03:10:56 -902.789158 0.0093 BFGS: 383 03:11:02 -902.789537 0.0091 BFGS: 384 03:11:06 -902.789909 0.0089 BFGS: 385 03:11:15 -902.790276 0.0087 BFGS: 386 03:11:21 -902.790637 0.0085 BFGS: 387 03:11:24 -902.790993 0.0084 BFGS: 388 03:11:32 -902.791344 0.0082 BFGS: 389 03:11:39 -902.791689 0.0080 BFGS: 390 03:11:41 -902.792028 0.0078 BFGS: 391 03:11:47 -902.792363 0.0077 BFGS: 392 03:11:50 -902.792692 0.0075 BFGS: 393 03:11:58 -902.793016 0.0073 BFGS: 394 03:12:03 -902.793335 0.0071 BFGS: 395 03:12:06 -902.793648 0.0070 BFGS: 396 03:12:12 -902.793957 0.0068 BFGS: 397 03:12:21 -902.794261 0.0067 BFGS: 398 03:12:31 -902.794559 0.0066 BFGS: 399 03:12:33 -902.794853 0.0065 BFGS: 400 03:12:37 -902.795142 0.0064 BFGS: 401 03:12:42 -902.795427 0.0063 BFGS: 402 03:12:45 -902.795706 0.0061 BFGS: 403 03:12:51 -902.795981 0.0060 BFGS: 404 03:12:55 -902.796251 0.0059 BFGS: 405 03:13:00 -902.796517 0.0058 BFGS: 406 03:13:06 -902.796778 0.0057 BFGS: 407 03:13:16 -902.797034 0.0056 BFGS: 408 03:13:25 -902.797287 0.0055 BFGS: 409 03:13:30 -902.797535 0.0054 BFGS: 410 03:13:33 -902.797778 0.0053 BFGS: 411 03:13:41 -902.798017 0.0052 BFGS: 412 03:13:49 -902.798252 0.0051 BFGS: 413 03:13:55 -902.798483 0.0050 BFGS: 414 03:13:59 -902.798710 0.0049 BFGS: 415 03:14:03 -902.798932 0.0048 BFGS: 416 03:14:10 -902.799151 0.0047 BFGS: 417 03:14:16 -902.799366 0.0046 BFGS: 418 03:14:24 -902.799576 0.0045 BFGS: 419 03:14:31 -902.799783 0.0045 BFGS: 420 03:14:36 -902.799986 0.0045 BFGS: 421 03:14:43 -902.800186 0.0044 BFGS: 422 03:14:52 -902.800381 0.0044 BFGS: 423 03:15:03 -902.800573 0.0045 BFGS: 424 03:15:09 -902.800761 0.0045 BFGS: 425 03:15:12 -902.800946 0.0045 BFGS: 426 03:15:15 -902.801127 0.0045 BFGS: 427 03:15:19 -902.801304 0.0045 BFGS: 428 03:15:24 -902.801479 0.0045 BFGS: 429 03:15:31 -902.801649 0.0045 BFGS: 430 03:15:33 -902.801817 0.0047 BFGS: 431 03:15:35 -902.801981 0.0048 BFGS: 432 03:15:39 -902.802142 0.0049 BFGS: 433 03:15:44 -902.802300 0.0051 BFGS: 434 03:15:49 -902.802454 0.0052 BFGS: 435 03:15:56 -902.802606 0.0053 BFGS: 436 03:16:03 -902.802754 0.0055 BFGS: 437 03:16:05 -902.802899 0.0056 BFGS: 438 03:16:10 -902.803042 0.0057 BFGS: 439 03:16:16 -902.803181 0.0058 BFGS: 440 03:16:24 -902.803318 0.0060 BFGS: 441 03:16:28 -902.803452 0.0061 BFGS: 442 03:16:35 -902.803583 0.0062 BFGS: 443 03:16:42 -902.803711 0.0063 BFGS: 444 03:16:45 -902.803837 0.0064 BFGS: 445 03:16:47 -902.803959 0.0065 BFGS: 446 03:16:49 -902.804080 0.0066 BFGS: 447 03:16:55 -902.804197 0.0067 BFGS: 448 03:17:02 -902.804313 0.0068 BFGS: 449 03:17:07 -902.804425 0.0069 BFGS: 450 03:17:14 -902.804536 0.0070 BFGS: 451 03:17:17 -902.804644 0.0071 BFGS: 452 03:17:22 -902.804749 0.0072 BFGS: 453 03:17:29 -902.804852 0.0073 BFGS: 454 03:17:35 -902.804953 0.0074 BFGS: 455 03:17:37 -902.805052 0.0074 BFGS: 456 03:17:40 -902.805149 0.0075 BFGS: 457 03:17:46 -902.805243 0.0076 BFGS: 458 03:17:52 -902.805335 0.0076 BFGS: 459 03:17:58 -902.805425 0.0077 BFGS: 460 03:18:02 -902.805514 0.0078 BFGS: 461 03:18:08 -902.805600 0.0078 BFGS: 462 03:18:17 -902.805684 0.0079 BFGS: 463 03:18:25 -902.805766 0.0079 BFGS: 464 03:18:32 -902.805847 0.0080 BFGS: 465 03:18:38 -902.805926 0.0080 BFGS: 466 03:18:47 -902.806002 0.0081 BFGS: 467 03:18:51 -902.806077 0.0081 BFGS: 468 03:18:56 -902.806151 0.0082 BFGS: 469 03:18:58 -902.806222 0.0082 BFGS: 470 03:19:03 -902.806292 0.0082 BFGS: 471 03:19:06 -902.806361 0.0083 BFGS: 472 03:19:08 -902.806428 0.0083 BFGS: 473 03:19:11 -902.806493 0.0083 BFGS: 474 03:19:18 -902.806557 0.0083 BFGS: 475 03:19:24 -902.806619 0.0084 BFGS: 476 03:19:34 -902.806680 0.0084 BFGS: 477 03:19:43 -902.806739 0.0084 BFGS: 478 03:19:49 -902.806797 0.0084 BFGS: 479 03:19:55 -902.806854 0.0084 BFGS: 480 03:20:03 -902.806909 0.0084 BFGS: 481 03:20:11 -902.806963 0.0084 BFGS: 482 03:20:21 -902.807016 0.0084 BFGS: 483 03:20:31 -902.807068 0.0084 BFGS: 484 03:20:33 -902.807118 0.0084 BFGS: 485 03:20:36 -902.807167 0.0084 BFGS: 486 03:20:44 -902.807215 0.0084 BFGS: 487 03:20:47 -902.807262 0.0083 BFGS: 488 03:20:51 -902.807307 0.0083 BFGS: 489 03:20:58 -902.807351 0.0083 BFGS: 490 03:21:00 -902.807393 0.0082 BFGS: 491 03:21:08 -902.807435 0.0082 BFGS: 492 03:21:12 -902.807475 0.0081 BFGS: 493 03:21:20 -902.807514 0.0081 BFGS: 494 03:21:29 -902.807552 0.0080 BFGS: 495 03:21:37 -902.807589 0.0080 BFGS: 496 03:21:45 -902.807624 0.0079 BFGS: 497 03:21:52 -902.807658 0.0078 BFGS: 498 03:21:55 -902.807692 0.0078 BFGS: 499 03:22:06 -902.807724 0.0077 BFGS: 500 03:22:09 -902.807755 0.0076 BFGS: 501 03:22:16 -902.807785 0.0075 BFGS: 502 03:22:23 -902.807814 0.0074 BFGS: 503 03:22:30 -902.807842 0.0073 BFGS: 504 03:22:38 -902.807869 0.0072 BFGS: 505 03:22:44 -902.807896 0.0071 BFGS: 506 03:22:49 -902.807921 0.0070 BFGS: 507 03:22:57 -902.807945 0.0071 BFGS: 508 03:23:06 -902.807968 0.0072 BFGS: 509 03:23:14 -902.807991 0.0073 BFGS: 510 03:23:20 -902.808012 0.0073 BFGS: 511 03:23:27 -902.808033 0.0074 BFGS: 512 03:23:32 -902.808053 0.0075 BFGS: 513 03:23:42 -902.808072 0.0076 BFGS: 514 03:23:45 -902.808090 0.0076 BFGS: 515 03:23:50 -902.808107 0.0077 BFGS: 516 03:23:57 -902.808124 0.0078 BFGS: 517 03:24:01 -902.808139 0.0079 BFGS: 518 03:24:04 -902.808155 0.0079 BFGS: 519 03:24:09 -902.808169 0.0080 BFGS: 520 03:24:15 -902.808183 0.0081 BFGS: 521 03:24:26 -902.808196 0.0082 BFGS: 522 03:24:34 -902.808208 0.0082 BFGS: 523 03:24:40 -902.808220 0.0083 BFGS: 524 03:24:42 -902.808231 0.0084 BFGS: 525 03:24:49 -902.808242 0.0084 BFGS: 526 03:24:57 -902.808252 0.0085 BFGS: 527 03:25:04 -902.808262 0.0086 BFGS: 528 03:25:11 -902.808271 0.0086 BFGS: 529 03:25:17 -902.808281 0.0087 BFGS: 530 03:25:24 -902.808291 0.0087 BFGS: 531 03:25:32 -902.808301 0.0088 BFGS: 532 03:25:39 -902.808313 0.0088 BFGS: 533 03:25:46 -902.808329 0.0087 BFGS: 534 03:25:53 -902.808346 0.0086 BFGS: 535 03:25:57 -902.808363 0.0084 BFGS: 536 03:26:05 -902.808374 0.0083 BFGS: 537 03:26:11 -902.808384 0.0082 BFGS: 538 03:26:19 -902.808394 0.0081 BFGS: 539 03:26:25 -902.808402 0.0080 BFGS: 540 03:26:32 -902.808410 0.0079 BFGS: 541 03:26:40 -902.808417 0.0078 BFGS: 542 03:26:50 -902.808424 0.0077 BFGS: 543 03:26:55 -902.808431 0.0076 BFGS: 544 03:27:01 -902.808437 0.0075 BFGS: 545 03:27:03 -902.808443 0.0074 BFGS: 546 03:27:11 -902.808450 0.0073 BFGS: 547 03:27:19 -902.808458 0.0071 BFGS: 548 03:27:25 -902.808468 0.0070 BFGS: 549 03:27:32 -902.808481 0.0068 BFGS: 550 03:27:41 -902.808498 0.0066 BFGS: 551 03:27:52 -902.808525 0.0063 BFGS: 552 03:27:58 -902.808568 0.0059 BFGS: 553 03:28:07 -902.808668 0.0048 BFGS: 554 03:28:12 -902.808747 0.0040 BFGS: 555 03:28:19 -902.808785 0.0041 BFGS: 556 03:28:29 -902.808817 0.0041 BFGS: 557 03:28:33 -902.808847 0.0042 BFGS: 558 03:28:41 -902.808875 0.0041 BFGS: 559 03:28:48 -902.808902 0.0041 BFGS: 560 03:28:55 -902.808928 0.0041 BFGS: 561 03:29:01 -902.808953 0.0040 BFGS: 562 03:29:06 -902.808978 0.0039 BFGS: 563 03:29:11 -902.809002 0.0038 BFGS: 564 03:29:16 -902.809025 0.0038 BFGS: 565 03:29:22 -902.809048 0.0037 BFGS: 566 03:29:24 -902.809070 0.0036 BFGS: 567 03:29:28 -902.809091 0.0035 BFGS: 568 03:29:31 -902.809112 0.0034 BFGS: 569 03:29:34 -902.809131 0.0033 BFGS: 570 03:29:39 -902.809150 0.0031 BFGS: 571 03:29:45 -902.809169 0.0030 BFGS: 572 03:29:52 -902.809186 0.0029 BFGS: 573 03:29:55 -902.809203 0.0028 BFGS: 574 03:29:59 -902.809220 0.0027 BFGS: 575 03:30:06 -902.809235 0.0026 BFGS: 576 03:30:09 -902.809250 0.0025 BFGS: 577 03:30:12 -902.809264 0.0024 BFGS: 578 03:30:19 -902.809277 0.0022 BFGS: 579 03:30:27 -902.809290 0.0021 BFGS: 580 03:30:36 -902.809302 0.0020 BFGS: 581 03:30:40 -902.809313 0.0019 BFGS: 582 03:30:46 -902.809324 0.0018 BFGS: 583 03:30:53 -902.809334 0.0017 BFGS: 584 03:31:01 -902.809344 0.0016 BFGS: 585 03:31:09 -902.809353 0.0015 BFGS: 586 03:31:18 -902.809361 0.0014 BFGS: 587 03:31:22 -902.809369 0.0013 BFGS: 588 03:31:30 -902.809376 0.0012 BFGS: 589 03:31:32 -902.809383 0.0011 BFGS: 590 03:31:37 -902.809389 0.0010 BFGS: 591 03:31:42 -902.809395 0.0009 BFGS: 592 03:31:48 -902.809400 0.0008 BFGS: 593 03:31:55 -902.809405 0.0008 BFGS: 594 03:32:01 -902.809410 0.0007 BFGS: 595 03:32:10 -902.809414 0.0006 BFGS: 596 03:32:17 -902.809418 0.0005 BFGS: 597 03:32:24 -902.809421 0.0005 BFGS: 598 03:32:29 -902.809424 0.0004 BFGS: 599 03:32:37 -902.809427 0.0004 BFGS: 600 03:32:43 -902.809429 0.0003 BFGS: 601 03:32:52 -902.809431 0.0003 BFGS: 602 03:32:59 -902.809433 0.0002 BFGS: 603 03:33:06 -902.809435 0.0002 BFGS: 604 03:33:13 -902.809436 0.0002 BFGS: 605 03:33:19 -902.809438 0.0002 BFGS: 606 03:33:24 -902.809439 0.0002 BFGS: 607 03:33:28 -902.809439 0.0002 BFGS: 608 03:33:31 -902.809440 0.0002 BFGS: 609 03:33:40 -902.809440 0.0002 BFGS: 610 03:33:45 -902.809441 0.0002 BFGS: 611 03:33:48 -902.809441 0.0003 BFGS: 612 03:33:54 -902.809441 0.0003 BFGS: 613 03:33:59 -902.809441 0.0003 BFGS: 614 03:34:05 -902.809441 0.0003 BFGS: 615 03:34:10 -902.809441 0.0003 BFGS: 616 03:34:16 -902.809441 0.0003 BFGS: 617 03:34:22 -902.809441 0.0003 BFGS: 618 03:34:24 -902.809441 0.0004 BFGS: 619 03:34:26 -902.809441 0.0003 BFGS: 620 03:34:28 -902.809441 0.0003 BFGS: 621 03:34:30 -902.809441 0.0003 BFGS: 622 03:34:32 -902.809442 0.0003 BFGS: 623 03:34:34 -902.809442 0.0002 BFGS: 624 03:34:38 -902.809443 0.0002 BFGS: 625 03:34:44 -902.809443 0.0002 BFGS: 626 03:34:50 -902.809443 0.0002 BFGS: 627 03:34:55 -902.809443 0.0002 BFGS: 628 03:34:58 -902.809443 0.0001 BFGS: 629 03:35:06 -902.809443 0.0001 BFGS: 630 03:35:12 -902.809443 0.0000 BFGS: 631 03:35:18 -902.809443 0.0000 BFGS: 632 03:35:23 -902.809443 0.0000 BFGS: 633 03:35:29 -902.809443 0.0000 BFGS: 634 03:35:32 -902.809443 0.0000 BFGS: 635 03:35:40 -902.809443 0.0000 BFGS: 636 03:35:45 -902.809443 0.0000 BFGS: 637 03:35:53 -902.809443 0.0000 BFGS: 638 03:35:59 -902.809443 0.0000 BFGS: 639 03:36:08 -902.809443 0.0000 BFGS: 640 03:36:11 -902.809443 0.0000 BFGS: 641 03:36:14 -902.809443 0.0000 BFGS: 642 03:36:20 -902.809443 0.0000 BFGS: 643 03:36:25 -902.809443 0.0000 BFGS: 644 03:36:31 -902.809443 0.0000 BFGS: 645 03:36:37 -902.809443 0.0000 Minimization converged after 645 steps. Maximum force component: 2.001644418313547e-09 eV/Angstrom Maximum stress component: 2.7026521628806443e-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'] basis = [[0.00000000e+00 5.84126439e-01 8.94847511e-02] [7.74614043e-36 4.15873561e-01 8.94847511e-02] [2.82404387e-36 5.84126439e-01 9.10515249e-01] [0.00000000e+00 4.15873561e-01 9.10515249e-01] [5.00000000e-01 8.41264390e-02 5.89484751e-01] [5.00000000e-01 9.15873561e-01 5.89484751e-01] [5.00000000e-01 8.41264390e-02 4.10515249e-01] [5.00000000e-01 9.15873561e-01 4.10515249e-01] [8.27579655e-01 9.20802060e-01 1.94349764e-16] [1.72420345e-01 7.91979400e-02 1.94349764e-16] [1.72420345e-01 9.20802060e-01 1.94349764e-16] [8.27579655e-01 7.91979400e-02 1.94349764e-16] [3.27579655e-01 4.20802060e-01 5.00000000e-01] [6.72420345e-01 5.79197940e-01 5.00000000e-01] [6.72420345e-01 4.20802060e-01 5.00000000e-01] [3.27579655e-01 5.79197940e-01 5.00000000e-01] [9.60353422e-01 0.00000000e+00 4.17387477e-01] [3.96465780e-02 0.00000000e+00 4.17387477e-01] [3.96465780e-02 0.00000000e+00 5.82612523e-01] [9.60353422e-01 0.00000000e+00 5.82612523e-01] [4.60353422e-01 5.00000000e-01 9.17387477e-01] [5.39646578e-01 5.00000000e-01 9.17387477e-01] [5.39646578e-01 5.00000000e-01 8.26125231e-02] [4.60353422e-01 5.00000000e-01 8.26125231e-02] [3.72071711e-01 4.18025932e-01 7.57830470e-01] [6.27928289e-01 5.81974068e-01 7.57830470e-01] [6.27928289e-01 4.18025932e-01 2.42169530e-01] [3.72071711e-01 5.81974068e-01 2.42169530e-01] [8.72071711e-01 9.18025932e-01 2.57830470e-01] [1.27928289e-01 8.19740683e-02 2.57830470e-01] [1.27928289e-01 9.18025932e-01 7.42169530e-01] [8.72071711e-01 8.19740683e-02 7.42169530e-01] [6.27928289e-01 5.81974068e-01 2.42169530e-01] [3.72071711e-01 4.18025932e-01 2.42169530e-01] [3.72071711e-01 5.81974068e-01 7.57830470e-01] [6.27928289e-01 4.18025932e-01 7.57830470e-01] [1.27928289e-01 8.19740683e-02 7.42169530e-01] [8.72071711e-01 9.18025932e-01 7.42169530e-01] [8.72071711e-01 8.19740683e-02 2.57830470e-01] [1.27928289e-01 9.18025932e-01 2.57830470e-01] [4.29414567e-01 3.70720124e-01 8.40742021e-01] [5.70585433e-01 6.29279876e-01 8.40742021e-01] [5.70585433e-01 3.70720124e-01 1.59257979e-01] [4.29414567e-01 6.29279876e-01 1.59257979e-01] [9.29414567e-01 8.70720124e-01 3.40742021e-01] [7.05854328e-02 1.29279876e-01 3.40742021e-01] [7.05854328e-02 8.70720124e-01 6.59257979e-01] [9.29414567e-01 1.29279876e-01 6.59257979e-01] [5.70585433e-01 6.29279876e-01 1.59257979e-01] [4.29414567e-01 3.70720124e-01 1.59257979e-01] [4.29414567e-01 6.29279876e-01 8.40742021e-01] [5.70585433e-01 3.70720124e-01 8.40742021e-01] [7.05854328e-02 1.29279876e-01 6.59257979e-01] [9.29414567e-01 8.70720124e-01 6.59257979e-01] [9.29414567e-01 1.29279876e-01 3.40742021e-01] [7.05854328e-02 8.70720124e-01 3.40742021e-01] [3.50651842e-01 3.38444038e-01 6.32374592e-01] [6.49348158e-01 6.61555962e-01 6.32374592e-01] [6.49348158e-01 3.38444038e-01 3.67625408e-01] [3.50651842e-01 6.61555962e-01 3.67625408e-01] [8.50651842e-01 8.38444038e-01 1.32374592e-01] [1.49348158e-01 1.61555962e-01 1.32374592e-01] [1.49348158e-01 8.38444038e-01 8.67625408e-01] [8.50651842e-01 1.61555962e-01 8.67625408e-01] [6.49348158e-01 6.61555962e-01 3.67625408e-01] [3.50651842e-01 3.38444038e-01 3.67625408e-01] [3.50651842e-01 6.61555962e-01 6.32374592e-01] [6.49348158e-01 3.38444038e-01 6.32374592e-01] [1.49348158e-01 1.61555962e-01 8.67625408e-01] [8.50651842e-01 8.38444038e-01 8.67625408e-01] [8.50651842e-01 1.61555962e-01 1.32374592e-01] [1.49348158e-01 8.38444038e-01 1.32374592e-01] [4.65313385e-01 2.53080354e-01 7.84335239e-01] [5.34686615e-01 7.46919646e-01 7.84335239e-01] [5.34686615e-01 2.53080354e-01 2.15664761e-01] [4.65313385e-01 7.46919646e-01 2.15664761e-01] [9.65313385e-01 7.53080354e-01 2.84335239e-01] [3.46866145e-02 2.46919646e-01 2.84335239e-01] [3.46866145e-02 7.53080354e-01 7.15664761e-01] [9.65313385e-01 2.46919646e-01 7.15664761e-01] [5.34686615e-01 7.46919646e-01 2.15664761e-01] [4.65313385e-01 2.53080354e-01 2.15664761e-01] [4.65313385e-01 7.46919646e-01 7.84335239e-01] [5.34686615e-01 2.53080354e-01 7.84335239e-01] [3.46866145e-02 2.46919646e-01 7.15664761e-01] [9.65313385e-01 7.53080354e-01 7.15664761e-01] [9.65313385e-01 2.46919646e-01 2.84335239e-01] [3.46866145e-02 7.53080354e-01 2.84335239e-01] [3.89984456e-01 2.09116039e-01 5.80312166e-01] [6.10015544e-01 7.90883961e-01 5.80312166e-01] [6.10015544e-01 2.09116039e-01 4.19687834e-01] [3.89984456e-01 7.90883961e-01 4.19687834e-01] [8.89984456e-01 7.09116039e-01 8.03121661e-02] [1.10015544e-01 2.90883961e-01 8.03121661e-02] [1.10015544e-01 7.09116039e-01 9.19687834e-01] [8.89984456e-01 2.90883961e-01 9.19687834e-01] [6.10015544e-01 7.90883961e-01 4.19687834e-01] [3.89984456e-01 2.09116039e-01 4.19687834e-01] [3.89984456e-01 7.90883961e-01 5.80312166e-01] [6.10015544e-01 2.09116039e-01 5.80312166e-01] [1.10015544e-01 2.90883961e-01 9.19687834e-01] [8.89984456e-01 7.09116039e-01 9.19687834e-01] [8.89984456e-01 2.90883961e-01 8.03121661e-02] [1.10015544e-01 7.09116039e-01 8.03121661e-02] [4.43384721e-01 1.61428970e-01 6.59459131e-01] [5.56615279e-01 8.38571030e-01 6.59459131e-01] [5.56615279e-01 1.61428970e-01 3.40540869e-01] [4.43384721e-01 8.38571030e-01 3.40540869e-01] [9.43384721e-01 6.61428970e-01 1.59459131e-01] [5.66152789e-02 3.38571030e-01 1.59459131e-01] [5.66152789e-02 6.61428970e-01 8.40540869e-01] [9.43384721e-01 3.38571030e-01 8.40540869e-01] [5.56615279e-01 8.38571030e-01 3.40540869e-01] [4.43384721e-01 1.61428970e-01 3.40540869e-01] [4.43384721e-01 8.38571030e-01 6.59459131e-01] [5.56615279e-01 1.61428970e-01 6.59459131e-01] [5.66152789e-02 3.38571030e-01 8.40540869e-01] [9.43384721e-01 6.61428970e-01 8.40540869e-01] [9.43384721e-01 3.38571030e-01 1.59459131e-01] [5.66152789e-02 6.61428970e-01 1.59459131e-01]] cellpar = Cell([[20.903726760475262, 0.0, 0.0], [0.0, 8.984424222307148, 7.218048784021719e-35], [0.0, 2.2155613395619753e-31, 9.087427878317255]]) forces = [[ 0.00000000e+00 -7.31409606e-10 1.54984365e-09] [ 0.00000000e+00 7.31409606e-10 1.54984365e-09] [ 0.00000000e+00 -7.31409606e-10 -1.54984365e-09] [ 0.00000000e+00 7.31409606e-10 -1.54984365e-09] [ 0.00000000e+00 -7.31409606e-10 1.54984365e-09] [ 0.00000000e+00 7.31409606e-10 1.54984365e-09] [ 0.00000000e+00 -7.31409606e-10 -1.54984365e-09] [ 0.00000000e+00 7.31409606e-10 -1.54984365e-09] [ 1.46579652e-09 7.84564918e-10 6.30316169e-45] [-1.46579652e-09 -7.84564918e-10 -6.30316169e-45] [-1.46579652e-09 7.84564918e-10 6.30316169e-45] [ 1.46579652e-09 -7.84564918e-10 -6.30316169e-45] [ 1.46579652e-09 7.84564918e-10 6.30316169e-45] [-1.46579652e-09 -7.84564918e-10 -6.30316169e-45] [-1.46579652e-09 7.84564918e-10 6.30316169e-45] [ 1.46579652e-09 -7.84564918e-10 -6.30316169e-45] [-7.12749253e-10 2.87659501e-41 1.17987479e-09] [ 7.12749253e-10 2.21483157e-31 1.17987479e-09] [ 7.12749253e-10 -2.21483157e-31 -1.17987479e-09] [-7.12749253e-10 -2.87659501e-41 -1.17987479e-09] [-7.12749253e-10 2.21483157e-31 1.17987479e-09] [ 7.12749253e-10 4.42966314e-31 1.17987479e-09] [ 7.12749253e-10 -4.42966314e-31 -1.17987479e-09] [-7.12749253e-10 -2.87659501e-41 -1.17987479e-09] [ 6.13530034e-10 -1.81517626e-10 -2.52496899e-12] [-6.13530034e-10 1.81517626e-10 -2.52496899e-12] [-6.13530034e-10 -1.81517626e-10 2.52496899e-12] [ 6.13530034e-10 1.81517626e-10 2.52496899e-12] [ 6.13530034e-10 -1.81517626e-10 -2.52496899e-12] [-6.13530034e-10 1.81517626e-10 -2.52496899e-12] [-6.13530034e-10 -1.81517626e-10 2.52496899e-12] [ 6.13530034e-10 1.81517626e-10 2.52496899e-12] [-6.13530034e-10 1.81517626e-10 2.52496899e-12] [ 6.13530034e-10 -1.81517626e-10 2.52496899e-12] [ 6.13530034e-10 1.81517626e-10 -2.52496899e-12] [-6.13530034e-10 -1.81517626e-10 -2.52496899e-12] [-6.13530034e-10 1.81517626e-10 2.52496899e-12] [ 6.13530034e-10 -1.81517626e-10 2.52496899e-12] [ 6.13530034e-10 1.81517626e-10 -2.52496899e-12] [-6.13530034e-10 -1.81517626e-10 -2.52496899e-12] [ 6.91402603e-10 3.05309735e-10 -5.47708053e-10] [-6.91402603e-10 -3.05309735e-10 -5.47708053e-10] [-6.91402603e-10 3.05309735e-10 5.47708053e-10] [ 6.91402603e-10 -3.05309735e-10 5.47708053e-10] [ 6.91402603e-10 3.05309735e-10 -5.47708053e-10] [-6.91402603e-10 -3.05309735e-10 -5.47708053e-10] [-6.91402603e-10 3.05309735e-10 5.47708053e-10] [ 6.91402603e-10 -3.05309735e-10 5.47708053e-10] [-6.91402603e-10 -3.05309735e-10 5.47708053e-10] [ 6.91402603e-10 3.05309735e-10 5.47708053e-10] [ 6.91402603e-10 -3.05309735e-10 -5.47708053e-10] [-6.91402603e-10 3.05309735e-10 -5.47708053e-10] [-6.91402603e-10 -3.05309735e-10 5.47708053e-10] [ 6.91402603e-10 3.05309735e-10 5.47708053e-10] [ 6.91402603e-10 -3.05309735e-10 -5.47708053e-10] [-6.91402603e-10 3.05309735e-10 -5.47708053e-10] [-7.06072517e-10 -1.07738828e-09 2.00164442e-09] [ 7.06072517e-10 1.07738828e-09 2.00164442e-09] [ 7.06072517e-10 -1.07738828e-09 -2.00164442e-09] [-7.06072517e-10 1.07738828e-09 -2.00164442e-09] [-7.06072517e-10 -1.07738828e-09 2.00164442e-09] [ 7.06072517e-10 1.07738828e-09 2.00164442e-09] [ 7.06072517e-10 -1.07738828e-09 -2.00164442e-09] [-7.06072517e-10 1.07738828e-09 -2.00164442e-09] [ 7.06072517e-10 1.07738828e-09 -2.00164442e-09] [-7.06072517e-10 -1.07738828e-09 -2.00164442e-09] [-7.06072517e-10 1.07738828e-09 2.00164442e-09] [ 7.06072517e-10 -1.07738828e-09 2.00164442e-09] [ 7.06072517e-10 1.07738828e-09 -2.00164442e-09] [-7.06072517e-10 -1.07738828e-09 -2.00164442e-09] [-7.06072517e-10 1.07738828e-09 2.00164442e-09] [ 7.06072517e-10 -1.07738828e-09 2.00164442e-09] [-1.22598608e-09 6.98042752e-10 1.13793404e-09] [ 1.22598608e-09 -6.98042752e-10 1.13793404e-09] [ 1.22598608e-09 6.98042752e-10 -1.13793404e-09] [-1.22598608e-09 -6.98042752e-10 -1.13793404e-09] [-1.22598608e-09 6.98042752e-10 1.13793404e-09] [ 1.22598608e-09 -6.98042752e-10 1.13793404e-09] [ 1.22598608e-09 6.98042752e-10 -1.13793404e-09] [-1.22598608e-09 -6.98042752e-10 -1.13793404e-09] [ 1.22598608e-09 -6.98042752e-10 -1.13793404e-09] [-1.22598608e-09 6.98042752e-10 -1.13793404e-09] [-1.22598608e-09 -6.98042752e-10 1.13793404e-09] [ 1.22598608e-09 6.98042752e-10 1.13793404e-09] [ 1.22598608e-09 -6.98042752e-10 -1.13793404e-09] [-1.22598608e-09 6.98042752e-10 -1.13793404e-09] [-1.22598608e-09 -6.98042752e-10 1.13793404e-09] [ 1.22598608e-09 6.98042752e-10 1.13793404e-09] [-2.58876787e-10 1.14177477e-09 4.45041394e-10] [ 2.58876787e-10 -1.14177477e-09 4.45041394e-10] [ 2.58876787e-10 1.14177477e-09 -4.45041394e-10] [-2.58876787e-10 -1.14177477e-09 -4.45041394e-10] [-2.58876787e-10 1.14177477e-09 4.45041394e-10] [ 2.58876787e-10 -1.14177477e-09 4.45041394e-10] [ 2.58876787e-10 1.14177477e-09 -4.45041394e-10] [-2.58876787e-10 -1.14177477e-09 -4.45041394e-10] [ 2.58876787e-10 -1.14177477e-09 -4.45041394e-10] [-2.58876787e-10 1.14177477e-09 -4.45041394e-10] [-2.58876787e-10 -1.14177477e-09 4.45041394e-10] [ 2.58876787e-10 1.14177477e-09 4.45041394e-10] [ 2.58876787e-10 -1.14177477e-09 -4.45041394e-10] [-2.58876787e-10 1.14177477e-09 -4.45041394e-10] [-2.58876787e-10 -1.14177477e-09 4.45041394e-10] [ 2.58876787e-10 1.14177477e-09 4.45041394e-10] [-8.33524457e-10 1.38869441e-09 7.03173900e-10] [ 8.33524457e-10 -1.38869441e-09 7.03173900e-10] [ 8.33524457e-10 1.38869441e-09 -7.03173900e-10] [-8.33524457e-10 -1.38869441e-09 -7.03173900e-10] [-8.33524457e-10 1.38869441e-09 7.03173900e-10] [ 8.33524457e-10 -1.38869441e-09 7.03173900e-10] [ 8.33524457e-10 1.38869441e-09 -7.03173900e-10] [-8.33524457e-10 -1.38869441e-09 -7.03173900e-10] [ 8.33524457e-10 -1.38869441e-09 -7.03173900e-10] [-8.33524457e-10 1.38869441e-09 -7.03173900e-10] [-8.33524457e-10 -1.38869441e-09 7.03173900e-10] [ 8.33524457e-10 1.38869441e-09 7.03173900e-10] [ 8.33524457e-10 -1.38869441e-09 -7.03173900e-10] [-8.33524457e-10 1.38869441e-09 -7.03173900e-10] [-8.33524457e-10 -1.38869441e-09 7.03173900e-10] [ 8.33524457e-10 1.38869441e-09 7.03173900e-10]] stress = [ 3.88163398e-12 2.70265216e-11 -1.22781556e-11 -2.41551209e-33 0.00000000e+00 0.00000000e+00] energy per atom = -0.20968675320476488 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0