element(s): ['C'] AFLOW prototype label: A_hR60_166_2h4i Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2078749', '2.8560549', '0.75219325', '0.42948739', '0.74201569', '0.31003192', '0.08367029', '0.52879813', '0.35559978', '0.058799983', '0.54887103', '0.21275644', '0.63749731', '0.89485464', '0.20182745', '0.88256648', '0.72459266', '0.035124446'] model name: DUNN_WenTadmor_2019v3_C__MO_714772088128_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0.10756862 0.89243138 0.14462463] [0.14399459 0.85600541 0.0980211 ] [0.69957705 0.1272246 0.15602273] [0.60594729 0.05793812 0.10680915] [0.62376765 0.68320516 0.0780598 ] [0.48769658 0.8228352 0.04742786]] spacegroup = 166 cell = [[9.2079, 0, 0], [-4.60395, 7.9742753155067, 0], [0, 0, 26.2982]] ========================================= Step Time Energy fmax BFGS: 0 08:29:31 -1353.990857 1.298143 BFGS: 1 08:29:44 -1356.302873 0.780172 BFGS: 2 08:29:58 -1358.024596 0.663935 BFGS: 3 08:30:13 -1358.486357 0.466624 BFGS: 4 08:30:28 -1358.828403 0.260818 BFGS: 5 08:30:41 -1358.935485 0.211268 BFGS: 6 08:31:04 -1359.005311 0.198177 BFGS: 7 08:32:21 -1359.053833 0.176846 BFGS: 8 08:33:30 -1359.093234 0.150213 BFGS: 9 08:34:22 -1359.117442 0.129512 BFGS: 10 08:35:04 -1359.135475 0.113835 BFGS: 11 08:35:54 -1359.150045 0.102525 BFGS: 12 08:36:36 -1359.160948 0.094880 BFGS: 13 08:37:04 -1359.166553 0.091686 BFGS: 14 08:37:49 -1359.169510 0.090950 BFGS: 15 08:38:07 -1359.172375 0.090905 BFGS: 16 08:38:37 -1359.176981 0.091119 BFGS: 17 08:39:04 -1359.183671 0.091663 BFGS: 18 08:39:53 -1359.190673 0.092473 BFGS: 19 08:40:23 -1359.195658 0.093041 BFGS: 20 08:40:45 -1359.198930 0.093382 BFGS: 21 08:40:50 -1359.202022 0.093859 BFGS: 22 08:41:14 -1359.205545 0.094526 BFGS: 23 08:41:30 -1359.208767 0.094925 BFGS: 24 08:41:41 -1359.211721 0.094728 BFGS: 25 08:41:53 -1359.215695 0.093800 BFGS: 26 08:42:20 -1359.222204 0.091722 BFGS: 27 08:42:54 -1359.229380 0.089345 BFGS: 28 08:43:15 -1359.237252 0.086817 BFGS: 29 08:43:33 -1359.245593 0.084690 BFGS: 30 08:43:46 -1359.254198 0.083551 BFGS: 31 08:43:54 -1359.262919 0.087602 BFGS: 32 08:43:59 -1359.271660 0.090099 BFGS: 33 08:44:08 -1359.280365 0.091434 BFGS: 34 08:44:14 -1359.288998 0.091893 BFGS: 35 08:44:19 -1359.297542 0.091681 BFGS: 36 08:44:30 -1359.305985 0.090948 BFGS: 37 08:44:53 -1359.314317 0.089798 BFGS: 38 08:45:01 -1359.322531 0.088308 BFGS: 39 08:45:14 -1359.330620 0.086535 BFGS: 40 08:45:24 -1359.338575 0.084520 BFGS: 41 08:45:28 -1359.346387 0.082295 BFGS: 42 08:45:38 -1359.354046 0.079887 BFGS: 43 08:45:56 -1359.361542 0.077313 BFGS: 44 08:46:14 -1359.368862 0.074592 BFGS: 45 08:46:26 -1359.375996 0.071736 BFGS: 46 08:46:34 -1359.382931 0.068758 BFGS: 47 08:46:42 -1359.389655 0.065668 BFGS: 48 08:46:54 -1359.396156 0.062474 BFGS: 49 08:47:04 -1359.402422 0.059185 BFGS: 50 08:47:14 -1359.408442 0.055807 BFGS: 51 08:47:28 -1359.414203 0.053585 BFGS: 52 08:47:46 -1359.419695 0.053718 BFGS: 53 08:47:58 -1359.424906 0.053900 BFGS: 54 08:48:12 -1359.429826 0.054132 BFGS: 55 08:48:31 -1359.434445 0.054419 BFGS: 56 08:48:41 -1359.438754 0.054764 BFGS: 57 08:48:48 -1359.442741 0.055171 BFGS: 58 08:48:55 -1359.446400 0.055646 BFGS: 59 08:48:58 -1359.449722 0.056197 BFGS: 60 08:49:12 -1359.452699 0.056832 BFGS: 61 08:49:17 -1359.455324 0.057563 BFGS: 62 08:49:22 -1359.457591 0.058407 BFGS: 63 08:49:30 -1359.459498 0.059390 BFGS: 64 08:49:37 -1359.461045 0.060552 BFGS: 65 08:49:43 -1359.462242 0.061970 BFGS: 66 08:49:51 -1359.463129 0.063814 BFGS: 67 08:49:59 -1359.463766 0.065913 BFGS: 68 08:50:06 -1359.464518 0.068323 BFGS: 69 08:50:18 -1359.466021 0.073194 BFGS: 70 08:50:24 -1359.467261 0.077049 BFGS: 71 08:50:32 -1359.467957 0.078381 BFGS: 72 08:50:44 -1359.468428 0.078449 BFGS: 73 08:50:52 -1359.468999 0.078236 BFGS: 74 08:50:58 -1359.470278 0.078149 BFGS: 75 08:51:09 -1359.471914 0.078647 BFGS: 76 08:51:14 -1359.473297 0.079306 BFGS: 77 08:51:24 -1359.474666 0.079983 BFGS: 78 08:51:30 -1359.476072 0.080619 BFGS: 79 08:51:39 -1359.477541 0.081185 BFGS: 80 08:51:45 -1359.479084 0.081672 BFGS: 81 08:51:55 -1359.480710 0.082081 BFGS: 82 08:52:04 -1359.482422 0.082417 BFGS: 83 08:52:16 -1359.484219 0.082687 BFGS: 84 08:52:29 -1359.486097 0.082898 BFGS: 85 08:52:38 -1359.488055 0.083055 BFGS: 86 08:52:47 -1359.490086 0.083166 BFGS: 87 08:52:54 -1359.492187 0.083235 BFGS: 88 08:53:09 -1359.494352 0.083266 BFGS: 89 08:53:21 -1359.496578 0.083264 BFGS: 90 08:53:49 -1359.498861 0.083232 BFGS: 91 08:53:59 -1359.501195 0.083172 BFGS: 92 08:54:09 -1359.503578 0.083088 BFGS: 93 08:54:19 -1359.506007 0.082982 BFGS: 94 08:54:33 -1359.508477 0.082855 BFGS: 95 08:54:49 -1359.510986 0.082710 BFGS: 96 08:55:01 -1359.513532 0.082547 BFGS: 97 08:55:14 -1359.516112 0.082369 BFGS: 98 08:55:20 -1359.518723 0.082177 BFGS: 99 08:55:28 -1359.521363 0.081972 BFGS: 100 08:55:35 -1359.524030 0.081755 BFGS: 101 08:55:45 -1359.526722 0.081527 BFGS: 102 08:55:57 -1359.529437 0.081288 BFGS: 103 08:56:05 -1359.532174 0.081041 BFGS: 104 08:56:17 -1359.534930 0.080784 BFGS: 105 08:56:22 -1359.537704 0.080520 BFGS: 106 08:56:35 -1359.540495 0.080248 BFGS: 107 08:56:45 -1359.543300 0.079936 BFGS: 108 08:56:58 -1359.546117 0.079578 BFGS: 109 08:57:11 -1359.548945 0.079206 BFGS: 110 08:57:20 -1359.551785 0.078826 BFGS: 111 08:57:30 -1359.554633 0.078441 BFGS: 112 08:57:39 -1359.557490 0.078050 BFGS: 113 08:57:49 -1359.560353 0.077654 BFGS: 114 08:57:57 -1359.563222 0.077254 BFGS: 115 08:58:07 -1359.566095 0.076850 BFGS: 116 08:58:25 -1359.568971 0.076442 BFGS: 117 08:58:32 -1359.571850 0.076030 BFGS: 118 08:58:42 -1359.574729 0.075616 BFGS: 119 08:58:55 -1359.577609 0.075200 BFGS: 120 08:59:14 -1359.580487 0.074781 BFGS: 121 08:59:24 -1359.583364 0.074360 BFGS: 122 08:59:37 -1359.586238 0.073938 BFGS: 123 08:59:50 -1359.589108 0.073514 BFGS: 124 09:00:15 -1359.591973 0.073089 BFGS: 125 09:00:22 -1359.594834 0.072664 BFGS: 126 09:00:36 -1359.597688 0.072238 BFGS: 127 09:00:47 -1359.600536 0.071812 BFGS: 128 09:00:53 -1359.603376 0.071386 BFGS: 129 09:01:00 -1359.606208 0.070960 BFGS: 130 09:01:17 -1359.609032 0.070535 BFGS: 131 09:01:24 -1359.611846 0.070110 BFGS: 132 09:01:33 -1359.614650 0.069686 BFGS: 133 09:01:47 -1359.617445 0.069263 BFGS: 134 09:01:58 -1359.620228 0.068842 BFGS: 135 09:02:05 -1359.623000 0.068422 BFGS: 136 09:02:15 -1359.625761 0.068003 BFGS: 137 09:02:28 -1359.628510 0.067586 BFGS: 138 09:02:45 -1359.631246 0.067171 BFGS: 139 09:02:57 -1359.633969 0.066758 BFGS: 140 09:03:05 -1359.636680 0.066348 BFGS: 141 09:03:17 -1359.639377 0.065939 BFGS: 142 09:03:25 -1359.642061 0.065533 BFGS: 143 09:03:32 -1359.644731 0.065129 BFGS: 144 09:03:37 -1359.647387 0.064728 BFGS: 145 09:03:42 -1359.650029 0.064329 BFGS: 146 09:04:02 -1359.652656 0.063933 BFGS: 147 09:04:19 -1359.655269 0.063541 BFGS: 148 09:04:38 -1359.657868 0.063151 BFGS: 149 09:04:48 -1359.660451 0.062764 BFGS: 150 09:05:03 -1359.663020 0.062380 BFGS: 151 09:05:13 -1359.665574 0.061999 BFGS: 152 09:05:22 -1359.668114 0.061622 BFGS: 153 09:05:32 -1359.670638 0.061247 BFGS: 154 09:05:43 -1359.673147 0.060876 BFGS: 155 09:05:57 -1359.675641 0.060509 BFGS: 156 09:06:06 -1359.678121 0.060145 BFGS: 157 09:06:26 -1359.680585 0.059784 BFGS: 158 09:06:40 -1359.683034 0.059427 BFGS: 159 09:06:55 -1359.685469 0.059073 BFGS: 160 09:07:09 -1359.687888 0.058723 BFGS: 161 09:07:16 -1359.690293 0.058376 BFGS: 162 09:07:25 -1359.692683 0.058033 BFGS: 163 09:07:33 -1359.695058 0.057693 BFGS: 164 09:07:43 -1359.697419 0.057357 BFGS: 165 09:07:49 -1359.699765 0.057025 BFGS: 166 09:07:54 -1359.702097 0.056697 BFGS: 167 09:08:13 -1359.704414 0.056372 BFGS: 168 09:08:44 -1359.706717 0.056050 BFGS: 169 09:08:52 -1359.709006 0.055733 BFGS: 170 09:09:01 -1359.711281 0.055419 BFGS: 171 09:09:15 -1359.713542 0.055109 BFGS: 172 09:09:22 -1359.715790 0.054802 BFGS: 173 09:09:50 -1359.718023 0.054499 BFGS: 174 09:09:58 -1359.720243 0.054200 BFGS: 175 09:10:09 -1359.722450 0.053904 BFGS: 176 09:10:27 -1359.724644 0.053612 BFGS: 177 09:10:36 -1359.726824 0.053324 BFGS: 178 09:10:41 -1359.728991 0.053039 BFGS: 179 09:10:51 -1359.731146 0.052758 BFGS: 180 09:11:02 -1359.733288 0.052481 BFGS: 181 09:11:14 -1359.735417 0.052207 BFGS: 182 09:11:30 -1359.737534 0.051936 BFGS: 183 09:11:39 -1359.739639 0.051670 BFGS: 184 09:11:47 -1359.741732 0.051406 BFGS: 185 09:12:09 -1359.743812 0.051147 BFGS: 186 09:12:17 -1359.745881 0.050890 BFGS: 187 09:12:27 -1359.747939 0.050638 BFGS: 188 09:12:35 -1359.749984 0.050388 BFGS: 189 09:12:56 -1359.752019 0.050143 BFGS: 190 09:13:08 -1359.754042 0.049900 BFGS: 191 09:13:15 -1359.756054 0.049661 BFGS: 192 09:13:30 -1359.758056 0.049426 BFGS: 193 09:13:40 -1359.760046 0.049193 BFGS: 194 09:13:56 -1359.762026 0.048964 BFGS: 195 09:14:01 -1359.763996 0.048739 BFGS: 196 09:14:08 -1359.765955 0.048516 BFGS: 197 09:14:26 -1359.767905 0.048297 BFGS: 198 09:14:38 -1359.769844 0.048081 BFGS: 199 09:14:42 -1359.771773 0.047868 BFGS: 200 09:14:53 -1359.773693 0.047659 BFGS: 201 09:15:08 -1359.775603 0.047452 BFGS: 202 09:15:32 -1359.777504 0.047249 BFGS: 203 09:15:43 -1359.779395 0.047049 BFGS: 204 09:15:56 -1359.781278 0.046852 BFGS: 205 09:16:08 -1359.783151 0.046658 BFGS: 206 09:16:19 -1359.785016 0.046466 BFGS: 207 09:16:32 -1359.786872 0.046278 BFGS: 208 09:16:40 -1359.788719 0.046093 BFGS: 209 09:16:48 -1359.790558 0.045911 BFGS: 210 09:17:05 -1359.792389 0.045731 BFGS: 211 09:17:27 -1359.794212 0.045555 BFGS: 212 09:17:41 -1359.796026 0.045381 BFGS: 213 09:17:47 -1359.797833 0.045210 BFGS: 214 09:18:05 -1359.799632 0.045042 BFGS: 215 09:18:17 -1359.801423 0.044876 BFGS: 216 09:18:22 -1359.803207 0.044714 BFGS: 217 09:18:31 -1359.804983 0.044554 BFGS: 218 09:18:53 -1359.806753 0.044396 BFGS: 219 09:19:05 -1359.808515 0.044241 BFGS: 220 09:19:14 -1359.810270 0.044089 BFGS: 221 09:19:30 -1359.812018 0.043940 BFGS: 222 09:19:42 -1359.813760 0.043792 BFGS: 223 09:19:50 -1359.815495 0.043648 BFGS: 224 09:19:57 -1359.817223 0.043506 BFGS: 225 09:20:14 -1359.818945 0.043366 BFGS: 226 09:20:28 -1359.820660 0.043229 BFGS: 227 09:20:37 -1359.822370 0.043094 BFGS: 228 09:20:54 -1359.824073 0.042961 BFGS: 229 09:21:00 -1359.825771 0.042831 BFGS: 230 09:21:08 -1359.827462 0.042703 BFGS: 231 09:21:16 -1359.829148 0.042577 BFGS: 232 09:21:25 -1359.830828 0.042454 BFGS: 233 09:21:32 -1359.832503 0.042333 BFGS: 234 09:21:40 -1359.834172 0.042214 BFGS: 235 09:21:49 -1359.835836 0.042097 BFGS: 236 09:21:56 -1359.837494 0.041982 BFGS: 237 09:22:04 -1359.839148 0.041869 BFGS: 238 09:22:14 -1359.840796 0.041759 BFGS: 239 09:22:25 -1359.842440 0.041650 BFGS: 240 09:22:38 -1359.844078 0.041544 BFGS: 241 09:22:55 -1359.845712 0.041439 BFGS: 242 09:23:04 -1359.847341 0.041337 BFGS: 243 09:23:15 -1359.848966 0.041236 BFGS: 244 09:23:25 -1359.850586 0.041137 BFGS: 245 09:23:42 -1359.852201 0.041040 BFGS: 246 09:23:55 -1359.853813 0.040945 BFGS: 247 09:24:07 -1359.855420 0.040852 BFGS: 248 09:24:13 -1359.857023 0.040761 BFGS: 249 09:24:23 -1359.858622 0.040671 BFGS: 250 09:24:36 -1359.860216 0.040583 BFGS: 251 09:24:49 -1359.861807 0.040497 BFGS: 252 09:24:59 -1359.863394 0.040413 BFGS: 253 09:25:09 -1359.864978 0.040330 BFGS: 254 09:25:20 -1359.866557 0.040249 BFGS: 255 09:25:28 -1359.868133 0.040170 BFGS: 256 09:25:39 -1359.869706 0.040092 BFGS: 257 09:25:44 -1359.871275 0.040015 BFGS: 258 09:25:56 -1359.872840 0.039941 BFGS: 259 09:26:07 -1359.874403 0.039867 BFGS: 260 09:26:17 -1359.875962 0.039796 BFGS: 261 09:26:26 -1359.877517 0.039725 BFGS: 262 09:26:40 -1359.879070 0.039657 BFGS: 263 09:26:50 -1359.880620 0.039589 BFGS: 264 09:27:05 -1359.882166 0.039523 BFGS: 265 09:27:28 -1359.883710 0.039459 BFGS: 266 09:27:44 -1359.885251 0.039396 BFGS: 267 09:27:56 -1359.886789 0.039325 BFGS: 268 09:28:03 -1359.888322 0.039245 BFGS: 269 09:28:12 -1359.889853 0.039162 BFGS: 270 09:28:23 -1359.891380 0.039081 BFGS: 271 09:28:30 -1359.892904 0.039000 BFGS: 272 09:28:44 -1359.894425 0.038920 BFGS: 273 09:28:48 -1359.895943 0.038842 BFGS: 274 09:28:54 -1359.897458 0.038765 BFGS: 275 09:29:03 -1359.898970 0.038689 BFGS: 276 09:29:15 -1359.900479 0.038614 BFGS: 277 09:29:26 -1359.901985 0.038540 BFGS: 278 09:29:33 -1359.903488 0.038468 BFGS: 279 09:29:38 -1359.904988 0.038397 BFGS: 280 09:29:46 -1359.906486 0.038326 BFGS: 281 09:29:53 -1359.907980 0.038257 BFGS: 282 09:30:08 -1359.909472 0.038190 BFGS: 283 09:30:13 -1359.910961 0.038123 BFGS: 284 09:30:20 -1359.912448 0.038057 BFGS: 285 09:30:31 -1359.913932 0.037993 BFGS: 286 09:30:42 -1359.915413 0.037929 BFGS: 287 09:30:47 -1359.916892 0.037867 BFGS: 288 09:31:06 -1359.918368 0.037806 BFGS: 289 09:31:19 -1359.919841 0.037746 BFGS: 290 09:31:33 -1359.921313 0.037687 BFGS: 291 09:31:45 -1359.922781 0.037628 BFGS: 292 09:32:03 -1359.924248 0.037571 BFGS: 293 09:32:10 -1359.925712 0.037515 BFGS: 294 09:32:23 -1359.927174 0.037460 BFGS: 295 09:32:31 -1359.928633 0.037406 BFGS: 296 09:32:44 -1359.930090 0.037353 BFGS: 297 09:32:53 -1359.931545 0.037301 BFGS: 298 09:33:01 -1359.932998 0.037249 BFGS: 299 09:33:06 -1359.934449 0.037199 BFGS: 300 09:33:12 -1359.935897 0.037149 BFGS: 301 09:33:24 -1359.937344 0.037101 BFGS: 302 09:33:36 -1359.938788 0.037053 BFGS: 303 09:33:45 -1359.940231 0.037006 BFGS: 304 09:33:57 -1359.941671 0.036960 BFGS: 305 09:34:16 -1359.943110 0.036915 BFGS: 306 09:34:26 -1359.944547 0.036870 BFGS: 307 09:34:35 -1359.945981 0.036827 BFGS: 308 09:34:44 -1359.947414 0.036784 BFGS: 309 09:34:55 -1359.948846 0.036742 BFGS: 310 09:35:01 -1359.950275 0.036700 BFGS: 311 09:35:12 -1359.951703 0.036660 BFGS: 312 09:35:20 -1359.953129 0.036620 BFGS: 313 09:35:30 -1359.954553 0.036581 BFGS: 314 09:35:41 -1359.955976 0.036542 BFGS: 315 09:35:52 -1359.957397 0.036505 BFGS: 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-1360.235997 0.003026 BFGS: 706 10:48:00 -1360.236109 0.002987 BFGS: 707 10:48:11 -1360.236220 0.002949 BFGS: 708 10:48:25 -1360.236330 0.002910 BFGS: 709 10:48:34 -1360.236438 0.002872 BFGS: 710 10:48:40 -1360.236544 0.002834 BFGS: 711 10:48:46 -1360.236650 0.002796 BFGS: 712 10:48:56 -1360.236753 0.002759 BFGS: 713 10:49:06 -1360.236855 0.002722 BFGS: 714 10:49:12 -1360.236956 0.002685 BFGS: 715 10:49:21 -1360.237055 0.002648 BFGS: 716 10:49:30 -1360.237153 0.002612 BFGS: 717 10:49:42 -1360.237250 0.002576 BFGS: 718 10:49:51 -1360.237345 0.002540 BFGS: 719 10:50:04 -1360.237438 0.002505 BFGS: 720 10:50:14 -1360.237531 0.002470 BFGS: 721 10:50:26 -1360.237622 0.002435 BFGS: 722 10:50:31 -1360.237711 0.002401 BFGS: 723 10:50:39 -1360.237799 0.002366 BFGS: 724 10:51:01 -1360.237886 0.002332 BFGS: 725 10:51:12 -1360.237972 0.002299 BFGS: 726 10:51:20 -1360.238056 0.002265 BFGS: 727 10:51:27 -1360.238139 0.002232 BFGS: 728 10:51:38 -1360.238221 0.002200 BFGS: 729 10:51:47 -1360.238302 0.002167 BFGS: 730 10:51:52 -1360.238381 0.002135 BFGS: 731 10:52:01 -1360.238459 0.002103 BFGS: 732 10:52:12 -1360.238536 0.002072 BFGS: 733 10:52:21 -1360.238611 0.002040 BFGS: 734 10:52:30 -1360.238686 0.002009 BFGS: 735 10:52:41 -1360.238759 0.001979 BFGS: 736 10:52:51 -1360.238831 0.001948 BFGS: 737 10:53:06 -1360.238901 0.001918 BFGS: 738 10:53:16 -1360.238971 0.001888 BFGS: 739 10:53:26 -1360.239040 0.001859 BFGS: 740 10:53:40 -1360.239107 0.001830 BFGS: 741 10:53:51 -1360.239173 0.001801 BFGS: 742 10:53:59 -1360.239238 0.001772 BFGS: 743 10:54:09 -1360.239302 0.001744 BFGS: 744 10:54:18 -1360.239365 0.001716 BFGS: 745 10:54:31 -1360.239427 0.001688 BFGS: 746 10:54:59 -1360.239488 0.001661 BFGS: 747 10:55:18 -1360.239548 0.001634 BFGS: 748 10:55:27 -1360.239606 0.001607 BFGS: 749 10:55:35 -1360.239664 0.001580 BFGS: 750 10:55:45 -1360.239721 0.001554 BFGS: 751 10:55:58 -1360.239776 0.001528 BFGS: 752 10:56:09 -1360.239831 0.001503 BFGS: 753 10:56:21 -1360.239885 0.001477 BFGS: 754 10:56:33 -1360.239938 0.001452 BFGS: 755 10:56:42 -1360.239989 0.001428 BFGS: 756 10:56:52 -1360.240040 0.001403 BFGS: 757 10:57:03 -1360.240090 0.001379 BFGS: 758 10:57:11 -1360.240139 0.001356 BFGS: 759 10:57:18 -1360.240187 0.001332 BFGS: 760 10:57:26 -1360.240234 0.001309 BFGS: 761 10:57:36 -1360.240281 0.001286 BFGS: 762 10:57:41 -1360.240326 0.001264 BFGS: 763 10:57:48 -1360.240371 0.001241 BFGS: 764 10:57:58 -1360.240415 0.001220 BFGS: 765 10:58:08 -1360.240458 0.001198 BFGS: 766 10:58:16 -1360.240500 0.001177 BFGS: 767 10:58:29 -1360.240541 0.001155 BFGS: 768 10:58:46 -1360.240581 0.001133 BFGS: 769 10:58:56 -1360.240621 0.001110 BFGS: 770 10:59:09 -1360.240660 0.001088 BFGS: 771 10:59:18 -1360.240698 0.001065 BFGS: 772 10:59:24 -1360.240735 0.001043 BFGS: 773 10:59:31 -1360.240771 0.001022 BFGS: 774 10:59:39 -1360.240806 0.001000 BFGS: 775 10:59:47 -1360.240841 0.000979 BFGS: 776 10:59:59 -1360.240874 0.000958 BFGS: 777 11:00:10 -1360.240907 0.000937 BFGS: 778 11:00:16 -1360.240939 0.000917 BFGS: 779 11:00:27 -1360.240971 0.000896 BFGS: 780 11:00:37 -1360.241001 0.000876 BFGS: 781 11:00:48 -1360.241031 0.000856 BFGS: 782 11:00:56 -1360.241060 0.000837 BFGS: 783 11:01:01 -1360.241089 0.000817 BFGS: 784 11:01:10 -1360.241116 0.000798 BFGS: 785 11:01:20 -1360.241143 0.000780 BFGS: 786 11:01:28 -1360.241169 0.000761 BFGS: 787 11:01:34 -1360.241195 0.000742 BFGS: 788 11:01:41 -1360.241220 0.000724 BFGS: 789 11:01:49 -1360.241244 0.000706 BFGS: 790 11:02:04 -1360.241268 0.000689 BFGS: 791 11:02:12 -1360.241290 0.000671 BFGS: 792 11:02:21 -1360.241313 0.000654 BFGS: 793 11:02:40 -1360.241334 0.000637 BFGS: 794 11:02:50 -1360.241355 0.000620 BFGS: 795 11:03:05 -1360.241376 0.000604 BFGS: 796 11:03:14 -1360.241395 0.000588 BFGS: 797 11:03:25 -1360.241415 0.000572 BFGS: 798 11:03:37 -1360.241433 0.000556 BFGS: 799 11:03:48 -1360.241451 0.000540 BFGS: 800 11:03:58 -1360.241469 0.000525 BFGS: 801 11:04:03 -1360.241485 0.000510 BFGS: 802 11:04:23 -1360.241502 0.000495 BFGS: 803 11:04:31 -1360.241518 0.000480 BFGS: 804 11:04:37 -1360.241533 0.000466 BFGS: 805 11:04:52 -1360.241548 0.000452 BFGS: 806 11:05:03 -1360.241562 0.000438 BFGS: 807 11:05:17 -1360.241576 0.000424 BFGS: 808 11:05:32 -1360.241589 0.000411 BFGS: 809 11:05:45 -1360.241602 0.000397 BFGS: 810 11:05:49 -1360.241614 0.000384 BFGS: 811 11:06:01 -1360.241626 0.000371 BFGS: 812 11:06:11 -1360.241637 0.000359 BFGS: 813 11:06:20 -1360.241648 0.000346 BFGS: 814 11:06:30 -1360.241659 0.000334 BFGS: 815 11:06:43 -1360.241669 0.000322 BFGS: 816 11:06:56 -1360.241678 0.000311 BFGS: 817 11:07:08 -1360.241688 0.000299 BFGS: 818 11:07:16 -1360.241697 0.000288 BFGS: 819 11:07:25 -1360.241705 0.000277 BFGS: 820 11:07:36 -1360.241713 0.000266 BFGS: 821 11:07:47 -1360.241721 0.000256 BFGS: 822 11:07:59 -1360.241728 0.000245 BFGS: 823 11:08:06 -1360.241735 0.000235 BFGS: 824 11:08:14 -1360.241742 0.000225 BFGS: 825 11:08:23 -1360.241748 0.000215 BFGS: 826 11:08:30 -1360.241754 0.000206 BFGS: 827 11:08:41 -1360.241760 0.000197 BFGS: 828 11:08:46 -1360.241765 0.000188 BFGS: 829 11:09:02 -1360.241770 0.000179 BFGS: 830 11:09:11 -1360.241775 0.000170 BFGS: 831 11:09:25 -1360.241780 0.000162 BFGS: 832 11:09:36 -1360.241784 0.000153 BFGS: 833 11:09:45 -1360.241788 0.000145 BFGS: 834 11:09:52 -1360.241792 0.000138 BFGS: 835 11:10:01 -1360.241795 0.000130 BFGS: 836 11:10:10 -1360.241798 0.000123 BFGS: 837 11:10:24 -1360.241802 0.000116 BFGS: 838 11:10:28 -1360.241804 0.000109 BFGS: 839 11:10:40 -1360.241807 0.000102 BFGS: 840 11:10:52 -1360.241809 0.000095 BFGS: 841 11:11:05 -1360.241811 0.000089 BFGS: 842 11:11:19 -1360.241813 0.000083 BFGS: 843 11:11:30 -1360.241815 0.000077 BFGS: 844 11:11:40 -1360.241817 0.000072 BFGS: 845 11:11:46 -1360.241818 0.000067 BFGS: 846 11:11:54 -1360.241820 0.000063 BFGS: 847 11:12:08 -1360.241821 0.000058 BFGS: 848 11:12:17 -1360.241822 0.000054 BFGS: 849 11:12:32 -1360.241823 0.000049 BFGS: 850 11:12:53 -1360.241824 0.000045 BFGS: 851 11:13:08 -1360.241824 0.000041 BFGS: 852 11:13:16 -1360.241825 0.000037 BFGS: 853 11:13:31 -1360.241826 0.000033 BFGS: 854 11:13:42 -1360.241826 0.000029 BFGS: 855 11:13:52 -1360.241826 0.000025 BFGS: 856 11:14:08 -1360.241827 0.000022 BFGS: 857 11:14:22 -1360.241827 0.000018 BFGS: 858 11:14:34 -1360.241827 0.000015 BFGS: 859 11:14:41 -1360.241827 0.000011 BFGS: 860 11:14:49 -1360.241827 0.000008 BFGS: 861 11:15:07 -1360.241827 0.000005 BFGS: 862 11:15:14 -1360.241827 0.000004 BFGS: 863 11:15:21 -1360.241827 0.000003 BFGS: 864 11:15:32 -1360.241827 0.000003 BFGS: 865 11:15:48 -1360.241827 0.000002 BFGS: 866 11:16:07 -1360.241827 0.000002 BFGS: 867 11:16:15 -1360.241827 0.000001 BFGS: 868 11:16:27 -1360.241827 0.000001 BFGS: 869 11:16:37 -1360.241827 0.000000 BFGS: 870 11:16:47 -1360.241827 0.000000 BFGS: 871 11:17:08 -1360.241827 0.000000 BFGS: 872 11:17:26 -1360.241827 0.000000 BFGS: 873 11:17:40 -1360.241827 0.000000 Minimization converged after 873 steps. Maximum force component: 7.267724235766732e-09 eV/Angstrom Maximum stress component: 6.766505926059023e-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'] basis = [[0.10349316 0.89650684 0.1496573 ] [0.10349316 0.20698632 0.1496573 ] [0.79301368 0.89650684 0.1496573 ] [0.89650684 0.10349316 0.8503427 ] [0.20698632 0.10349316 0.8503427 ] [0.89650684 0.79301368 0.8503427 ] [0.77015983 0.22984017 0.48299063] [0.77015983 0.54031966 0.48299063] [0.45968034 0.22984017 0.48299063] [0.56317351 0.43682649 0.18367603] [0.87365299 0.43682649 0.18367603] [0.56317351 0.12634701 0.18367603] [0.43682649 0.56317351 0.81632397] [0.43682649 0.87365299 0.81632397] [0.12634701 0.56317351 0.81632397] [0.22984017 0.77015983 0.51700937] [0.54031966 0.77015983 0.51700937] [0.22984017 0.45968034 0.51700937] [0.14467206 0.85532794 0.11202818] [0.14467206 0.28934413 0.11202818] [0.71065587 0.85532794 0.11202818] [0.85532794 0.14467206 0.88797182] [0.28934413 0.14467206 0.88797182] [0.85532794 0.71065587 0.88797182] [0.81133873 0.18866127 0.44536151] [0.81133873 0.62267746 0.44536151] [0.37732254 0.18866127 0.44536151] [0.5219946 0.4780054 0.22130516] [0.9560108 0.4780054 0.22130516] [0.5219946 0.0439892 0.22130516] [0.4780054 0.5219946 0.77869484] [0.4780054 0.9560108 0.77869484] [0.0439892 0.5219946 0.77869484] [0.18866127 0.81133873 0.55463849] [0.62267746 0.81133873 0.55463849] [0.18866127 0.37732254 0.55463849] [0.70251792 0.13376357 0.15756897] [0.86623643 0.56875434 0.15756897] [0.43124566 0.29748208 0.15756897] [0.13376357 0.70251792 0.84243103] [0.56875434 0.86623643 0.84243103] [0.29748208 0.43124566 0.84243103] [0.36918458 0.46709691 0.4909023 ] [0.53290309 0.90208768 0.4909023 ] [0.09791232 0.63081542 0.4909023 ] [0.80043024 0.03585125 0.17576437] [0.23542101 0.19956976 0.17576437] [0.96414875 0.76457899 0.17576437] [0.03585125 0.80043024 0.82423563] [0.19956976 0.23542101 0.82423563] [0.76457899 0.96414875 0.82423563] [0.46709691 0.36918458 0.5090977 ] [0.90208768 0.53290309 0.5090977 ] [0.63081542 0.09791232 0.5090977 ] [0.29748208 0.86623643 0.84243103] [0.13376357 0.43124566 0.84243103] [0.56875434 0.70251792 0.84243103] [0.86623643 0.29748208 0.15756897] [0.43124566 0.13376357 0.15756897] [0.70251792 0.56875434 0.15756897] [0.96414875 0.19956976 0.17576437] [0.80043024 0.76457899 0.17576437] [0.23542101 0.03585125 0.17576437] [0.53290309 0.63081542 0.4909023 ] [0.09791232 0.46709691 0.4909023 ] [0.36918458 0.90208768 0.4909023 ] [0.63081542 0.53290309 0.5090977 ] [0.46709691 0.09791232 0.5090977 ] [0.90208768 0.36918458 0.5090977 ] [0.19956976 0.96414875 0.82423563] [0.76457899 0.80043024 0.82423563] [0.03585125 0.23542101 0.82423563] [0.61306645 0.06622339 0.11764953] [0.93377661 0.54684307 0.11764953] [0.45315693 0.38693355 0.11764953] [0.06622339 0.61306645 0.88235047] [0.54684307 0.93377661 0.88235047] [0.38693355 0.45315693 0.88235047] [0.27973312 0.39955672 0.45098287] [0.60044328 0.8801764 0.45098287] [0.1198236 0.72026688 0.45098287] [0.73289005 0.94639979 0.2156838 ] [0.21350973 0.26710995 0.2156838 ] [0.05360021 0.78649027 0.2156838 ] [0.94639979 0.73289005 0.7843162 ] [0.26710995 0.21350973 0.7843162 ] [0.78649027 0.05360021 0.7843162 ] [0.39955672 0.27973312 0.54901713] [0.8801764 0.60044328 0.54901713] [0.72026688 0.1198236 0.54901713] [0.38693355 0.93377661 0.88235047] [0.06622339 0.45315693 0.88235047] [0.54684307 0.61306645 0.88235047] [0.93377661 0.38693355 0.11764953] [0.45315693 0.06622339 0.11764953] [0.61306645 0.54684307 0.11764953] [0.05360021 0.26710995 0.2156838 ] [0.73289005 0.78649027 0.2156838 ] [0.21350973 0.94639979 0.2156838 ] [0.60044328 0.72026688 0.45098287] [0.1198236 0.39955672 0.45098287] [0.27973312 0.8801764 0.45098287] [0.72026688 0.60044328 0.54901713] [0.39955672 0.1198236 0.54901713] [0.8801764 0.27973312 0.54901713] [0.26710995 0.05360021 0.7843162 ] [0.78649027 0.73289005 0.7843162 ] [0.94639979 0.21350973 0.7843162 ] [0.63076229 0.68422488 0.094305 ] [0.31577512 0.94653741 0.094305 ] [0.05346259 0.36923771 0.094305 ] [0.68422488 0.63076229 0.905695 ] [0.94653741 0.31577512 0.905695 ] [0.36923771 0.05346259 0.905695 ] [0.29742895 0.01755821 0.42763833] [0.98244179 0.27987075 0.42763833] [0.72012925 0.70257105 0.42763833] [0.35089154 0.96409562 0.23902834] [0.61320408 0.64910846 0.23902834] [0.03590438 0.38679592 0.23902834] [0.96409562 0.35089154 0.76097166] [0.64910846 0.61320408 0.76097166] [0.38679592 0.03590438 0.76097166] [0.01755821 0.29742895 0.57236167] [0.27987075 0.98244179 0.57236167] [0.70257105 0.72012925 0.57236167] [0.36923771 0.31577512 0.905695 ] [0.68422488 0.05346259 0.905695 ] [0.94653741 0.63076229 0.905695 ] [0.31577512 0.36923771 0.094305 ] [0.05346259 0.68422488 0.094305 ] [0.63076229 0.94653741 0.094305 ] [0.03590438 0.64910846 0.23902834] [0.35089154 0.38679592 0.23902834] [0.61320408 0.96409562 0.23902834] [0.98244179 0.70257105 0.42763833] [0.72012925 0.01755821 0.42763833] [0.29742895 0.27987075 0.42763833] [0.70257105 0.98244179 0.57236167] [0.01755821 0.72012925 0.57236167] [0.27987075 0.29742895 0.57236167] [0.64910846 0.03590438 0.76097166] [0.38679592 0.35089154 0.76097166] [0.96409562 0.61320408 0.76097166] [0.4921854 0.82855709 0.06499729] [0.17144291 0.66362832 0.06499729] [0.33637168 0.5078146 0.06499729] [0.82855709 0.4921854 0.93500271] [0.66362832 0.17144291 0.93500271] [0.5078146 0.33637168 0.93500271] [0.15885207 0.16189042 0.39833063] [0.83810958 0.99696165 0.39833063] [0.00303835 0.84114793 0.39833063] [0.49522375 0.82551874 0.26833604] [0.33029498 0.50477625 0.26833604] [0.17448126 0.66970502 0.26833604] [0.82551874 0.49522375 0.73166396] [0.50477625 0.33029498 0.73166396] [0.66970502 0.17448126 0.73166396] [0.16189042 0.15885207 0.60166937] [0.99696165 0.83810958 0.60166937] [0.84114793 0.00303835 0.60166937] [0.5078146 0.17144291 0.93500271] [0.82855709 0.33637168 0.93500271] [0.66362832 0.4921854 0.93500271] [0.17144291 0.5078146 0.06499729] [0.33637168 0.82855709 0.06499729] [0.4921854 0.66362832 0.06499729] [0.17448126 0.50477625 0.26833604] [0.49522375 0.66970502 0.26833604] [0.33029498 0.82551874 0.26833604] [0.83810958 0.84114793 0.39833063] [0.00303835 0.16189042 0.39833063] [0.15885207 0.99696165 0.39833063] [0.84114793 0.83810958 0.60166937] [0.16189042 0.00303835 0.60166937] [0.99696165 0.15885207 0.60166937] [0.50477625 0.17448126 0.73166396] [0.66970502 0.49522375 0.73166396] [0.82551874 0.33029498 0.73166396]] cellpar = Cell([[9.069424942986734, 4.47259574842384e-19, -1.7802310259145688e-37], [-4.534712471493367, 7.854352398342747, -3.6224413817675436e-37], [-3.595011447984982e-38, -9.52942779351057e-37, 32.299715855251016]]) forces = [[ 1.31207925e-09 -7.57529308e-10 -5.71078575e-10] [ 4.53275026e-27 1.51505862e-09 -5.71078575e-10] [-1.31207925e-09 -7.57529308e-10 -5.71078575e-10] [-1.31207925e-09 7.57529308e-10 5.71078575e-10] [ 1.31207925e-09 7.57529308e-10 5.71078575e-10] [-1.07930327e-25 -1.51505862e-09 5.71078575e-10] [ 1.31207925e-09 -7.57529308e-10 -5.71078575e-10] [-3.33303966e-25 1.51505862e-09 -5.71078575e-10] [-1.31207925e-09 -7.57529308e-10 -5.71078575e-10] [-1.31207925e-09 7.57529308e-10 5.71078575e-10] [ 1.31207925e-09 7.57529308e-10 5.71078575e-10] [-1.21752320e-25 -1.51505862e-09 5.71078575e-10] [ 1.31207925e-09 -7.57529308e-10 -5.71078575e-10] [-2.31112366e-26 1.51505862e-09 -5.71078575e-10] [-1.31207925e-09 -7.57529308e-10 -5.71078575e-10] [-1.31207925e-09 7.57529308e-10 5.71078575e-10] [ 1.31207925e-09 7.57529308e-10 5.71078575e-10] [ 3.47125960e-25 -1.51505862e-09 5.71078575e-10] [-4.60068374e-09 2.65620599e-09 6.90915583e-09] [ 5.12678611e-25 -5.31241199e-09 6.90915583e-09] [ 4.60068374e-09 2.65620599e-09 6.90915583e-09] [ 4.60068374e-09 -2.65620599e-09 -6.90915583e-09] [-4.60068374e-09 -2.65620599e-09 -6.90915583e-09] [ 8.38668255e-25 5.31241199e-09 -6.90915583e-09] [-4.60068374e-09 2.65620599e-09 6.90915583e-09] [-4.25077949e-25 -5.31241199e-09 6.90915583e-09] [ 4.60068374e-09 2.65620599e-09 6.90915583e-09] [ 4.60068374e-09 -2.65620599e-09 -6.90915583e-09] [-4.60068374e-09 -2.65620599e-09 -6.90915583e-09] [-5.12678611e-25 5.31241199e-09 -6.90915583e-09] [-4.60068374e-09 2.65620599e-09 6.90915583e-09] [-3.14502001e-25 -5.31241199e-09 6.90915583e-09] [ 4.60068374e-09 2.65620599e-09 6.90915583e-09] [ 4.60068374e-09 -2.65620599e-09 -6.90915583e-09] [-4.60068374e-09 -2.65620599e-09 -6.90915583e-09] [ 7.83380281e-25 5.31241199e-09 -6.90915583e-09] [-3.77580463e-09 1.19229316e-09 4.37459145e-09] [ 8.55346151e-10 -3.86608931e-09 4.37459145e-09] [ 2.92045848e-09 2.67379615e-09 4.37459145e-09] [ 2.92045848e-09 -2.67379615e-09 -4.37459145e-09] [-3.77580463e-09 -1.19229316e-09 -4.37459145e-09] [ 8.55346151e-10 3.86608931e-09 -4.37459145e-09] [-3.77580463e-09 1.19229316e-09 4.37459145e-09] [ 8.55346151e-10 -3.86608931e-09 4.37459145e-09] [ 2.92045848e-09 2.67379615e-09 4.37459145e-09] [ 2.92045848e-09 -2.67379615e-09 -4.37459145e-09] [-3.77580463e-09 -1.19229316e-09 -4.37459145e-09] [ 8.55346151e-10 3.86608931e-09 -4.37459145e-09] [-3.77580463e-09 1.19229316e-09 4.37459145e-09] [ 8.55346151e-10 -3.86608931e-09 4.37459145e-09] [ 2.92045848e-09 2.67379615e-09 4.37459145e-09] [ 2.92045848e-09 -2.67379615e-09 -4.37459145e-09] [-3.77580463e-09 -1.19229316e-09 -4.37459145e-09] [ 8.55346151e-10 3.86608931e-09 -4.37459145e-09] [ 3.77580463e-09 -1.19229316e-09 -4.37459145e-09] [-8.55346151e-10 3.86608931e-09 -4.37459145e-09] [-2.92045848e-09 -2.67379615e-09 -4.37459145e-09] [-2.92045848e-09 2.67379615e-09 4.37459145e-09] [ 3.77580463e-09 1.19229316e-09 4.37459145e-09] [-8.55346151e-10 -3.86608931e-09 4.37459145e-09] [ 3.77580463e-09 -1.19229316e-09 -4.37459145e-09] [-8.55346151e-10 3.86608931e-09 -4.37459145e-09] [-2.92045848e-09 -2.67379615e-09 -4.37459145e-09] [-2.92045848e-09 2.67379615e-09 4.37459145e-09] [ 3.77580463e-09 1.19229316e-09 4.37459145e-09] [-8.55346151e-10 -3.86608931e-09 4.37459145e-09] [ 3.77580463e-09 -1.19229316e-09 -4.37459145e-09] [-8.55346151e-10 3.86608931e-09 -4.37459145e-09] [-2.92045848e-09 -2.67379615e-09 -4.37459145e-09] [-2.92045848e-09 2.67379615e-09 4.37459145e-09] [ 3.77580463e-09 1.19229316e-09 4.37459145e-09] [-8.55346151e-10 -3.86608931e-09 4.37459145e-09] [-4.14776101e-09 -7.04624440e-10 1.43190912e-10] [ 2.68410317e-09 -3.23975418e-09 1.43190912e-10] [ 1.46365784e-09 3.94437862e-09 1.43190912e-10] [ 1.46365784e-09 -3.94437862e-09 -1.43190912e-10] [-4.14776101e-09 7.04624440e-10 -1.43190912e-10] [ 2.68410317e-09 3.23975418e-09 -1.43190912e-10] [-4.14776101e-09 -7.04624440e-10 1.43190912e-10] [ 2.68410317e-09 -3.23975418e-09 1.43190912e-10] [ 1.46365784e-09 3.94437862e-09 1.43190912e-10] [ 1.46365784e-09 -3.94437862e-09 -1.43190912e-10] [-4.14776101e-09 7.04624440e-10 -1.43190912e-10] [ 2.68410317e-09 3.23975418e-09 -1.43190912e-10] [-4.14776101e-09 -7.04624440e-10 1.43190912e-10] [ 2.68410317e-09 -3.23975418e-09 1.43190912e-10] [ 1.46365784e-09 3.94437862e-09 1.43190912e-10] [ 1.46365784e-09 -3.94437862e-09 -1.43190912e-10] [-4.14776101e-09 7.04624440e-10 -1.43190912e-10] [ 2.68410317e-09 3.23975418e-09 -1.43190912e-10] [ 4.14776101e-09 7.04624440e-10 -1.43190912e-10] [-2.68410317e-09 3.23975418e-09 -1.43190912e-10] [-1.46365784e-09 -3.94437862e-09 -1.43190912e-10] [-1.46365784e-09 3.94437862e-09 1.43190912e-10] [ 4.14776101e-09 -7.04624440e-10 1.43190912e-10] [-2.68410317e-09 -3.23975418e-09 1.43190912e-10] [ 4.14776101e-09 7.04624440e-10 -1.43190912e-10] [-2.68410317e-09 3.23975418e-09 -1.43190912e-10] [-1.46365784e-09 -3.94437862e-09 -1.43190912e-10] [-1.46365784e-09 3.94437862e-09 1.43190912e-10] [ 4.14776101e-09 -7.04624440e-10 1.43190912e-10] [-2.68410317e-09 -3.23975418e-09 1.43190912e-10] [ 4.14776101e-09 7.04624440e-10 -1.43190912e-10] [-2.68410317e-09 3.23975418e-09 -1.43190912e-10] [-1.46365784e-09 -3.94437862e-09 -1.43190912e-10] [-1.46365784e-09 3.94437862e-09 1.43190912e-10] [ 4.14776101e-09 -7.04624440e-10 1.43190912e-10] [-2.68410317e-09 -3.23975418e-09 1.43190912e-10] [ 1.25017884e-09 1.43603435e-09 -4.47800167e-10] [-1.86873165e-09 3.64669460e-10 -4.47800167e-10] [ 6.18552808e-10 -1.80070381e-09 -4.47800167e-10] [ 6.18552808e-10 1.80070381e-09 4.47800167e-10] [ 1.25017884e-09 -1.43603435e-09 4.47800167e-10] [-1.86873165e-09 -3.64669460e-10 4.47800167e-10] [ 1.25017884e-09 1.43603435e-09 -4.47800167e-10] [-1.86873165e-09 3.64669460e-10 -4.47800167e-10] [ 6.18552808e-10 -1.80070381e-09 -4.47800167e-10] [ 6.18552808e-10 1.80070381e-09 4.47800167e-10] [ 1.25017884e-09 -1.43603435e-09 4.47800167e-10] [-1.86873165e-09 -3.64669460e-10 4.47800167e-10] [ 1.25017884e-09 1.43603435e-09 -4.47800167e-10] [-1.86873165e-09 3.64669460e-10 -4.47800167e-10] [ 6.18552808e-10 -1.80070381e-09 -4.47800167e-10] [ 6.18552808e-10 1.80070381e-09 4.47800167e-10] [ 1.25017884e-09 -1.43603435e-09 4.47800167e-10] [-1.86873165e-09 -3.64669460e-10 4.47800167e-10] [-1.25017884e-09 -1.43603435e-09 4.47800167e-10] [ 1.86873165e-09 -3.64669460e-10 4.47800167e-10] [-6.18552808e-10 1.80070381e-09 4.47800167e-10] [-6.18552808e-10 -1.80070381e-09 -4.47800167e-10] [-1.25017884e-09 1.43603435e-09 -4.47800167e-10] [ 1.86873165e-09 3.64669460e-10 -4.47800167e-10] [-1.25017884e-09 -1.43603435e-09 4.47800167e-10] [ 1.86873165e-09 -3.64669460e-10 4.47800167e-10] [-6.18552808e-10 1.80070381e-09 4.47800167e-10] [-6.18552808e-10 -1.80070381e-09 -4.47800167e-10] [-1.25017884e-09 1.43603435e-09 -4.47800167e-10] [ 1.86873165e-09 3.64669460e-10 -4.47800167e-10] [-1.25017884e-09 -1.43603435e-09 4.47800167e-10] [ 1.86873165e-09 -3.64669460e-10 4.47800167e-10] [-6.18552808e-10 1.80070381e-09 4.47800167e-10] [-6.18552808e-10 -1.80070381e-09 -4.47800167e-10] [-1.25017884e-09 1.43603435e-09 -4.47800167e-10] [ 1.86873165e-09 3.64669460e-10 -4.47800167e-10] [ 3.17567475e-09 -6.55856842e-09 -6.63366501e-10] [ 4.09204949e-09 6.02949921e-09 -6.63366501e-10] [-7.26772424e-09 5.29069203e-10 -6.63366501e-10] [-7.26772424e-09 -5.29069203e-10 6.63366501e-10] [ 3.17567475e-09 6.55856842e-09 6.63366501e-10] [ 4.09204949e-09 -6.02949921e-09 6.63366501e-10] [ 3.17567475e-09 -6.55856842e-09 -6.63366501e-10] [ 4.09204949e-09 6.02949921e-09 -6.63366501e-10] [-7.26772424e-09 5.29069203e-10 -6.63366501e-10] [-7.26772424e-09 -5.29069203e-10 6.63366501e-10] [ 3.17567475e-09 6.55856842e-09 6.63366501e-10] [ 4.09204949e-09 -6.02949921e-09 6.63366501e-10] [ 3.17567475e-09 -6.55856842e-09 -6.63366501e-10] [ 4.09204949e-09 6.02949921e-09 -6.63366501e-10] [-7.26772424e-09 5.29069203e-10 -6.63366501e-10] [-7.26772424e-09 -5.29069203e-10 6.63366501e-10] [ 3.17567475e-09 6.55856842e-09 6.63366501e-10] [ 4.09204949e-09 -6.02949921e-09 6.63366501e-10] [-3.17567475e-09 6.55856842e-09 6.63366501e-10] [-4.09204949e-09 -6.02949921e-09 6.63366501e-10] [ 7.26772424e-09 -5.29069203e-10 6.63366501e-10] [ 7.26772424e-09 5.29069203e-10 -6.63366501e-10] [-3.17567475e-09 -6.55856842e-09 -6.63366501e-10] [-4.09204949e-09 6.02949921e-09 -6.63366501e-10] [-3.17567475e-09 6.55856842e-09 6.63366501e-10] [-4.09204949e-09 -6.02949921e-09 6.63366501e-10] [ 7.26772424e-09 -5.29069203e-10 6.63366501e-10] [ 7.26772424e-09 5.29069203e-10 -6.63366501e-10] [-3.17567475e-09 -6.55856842e-09 -6.63366501e-10] [-4.09204949e-09 6.02949921e-09 -6.63366501e-10] [-3.17567475e-09 6.55856842e-09 6.63366501e-10] [-4.09204949e-09 -6.02949921e-09 6.63366501e-10] [ 7.26772424e-09 -5.29069203e-10 6.63366501e-10] [ 7.26772424e-09 5.29069203e-10 -6.63366501e-10] [-3.17567475e-09 -6.55856842e-09 -6.63366501e-10] [-4.09204949e-09 6.02949921e-09 -6.63366501e-10]] stress = [ 2.92032525e-11 2.92032525e-11 6.76650593e-11 2.76400501e-33 4.78739712e-33 -8.75714152e-27] energy per atom = -0.2431737652052637 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0