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: Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_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 16:55:09 -409.691782 24.6758 BFGS: 1 16:55:09 -508.508389 17.0975 BFGS: 2 16:55:09 -552.977929 11.5519 BFGS: 3 16:55:09 -572.184691 7.2855 BFGS: 4 16:55:09 -574.875358 14.6516 BFGS: 5 16:55:09 -587.114856 8.7099 BFGS: 6 16:55:09 -595.171295 5.8088 BFGS: 7 16:55:09 -600.942691 4.5596 BFGS: 8 16:55:09 -605.738925 3.8204 BFGS: 9 16:55:09 -609.783493 3.2143 BFGS: 10 16:55:10 -613.067455 2.2770 BFGS: 11 16:55:10 -615.463795 1.5813 BFGS: 12 16:55:10 -617.086932 0.9936 BFGS: 13 16:55:10 -618.183861 0.9371 BFGS: 14 16:55:11 -618.895487 0.9056 BFGS: 15 16:55:11 -619.321803 0.8011 BFGS: 16 16:55:12 -619.595245 0.7928 BFGS: 17 16:55:12 -619.784506 1.3370 BFGS: 18 16:55:12 -620.031271 0.6053 BFGS: 19 16:55:13 -620.287972 0.4397 BFGS: 20 16:55:13 -620.489825 0.5113 BFGS: 21 16:55:14 -620.617612 0.4889 BFGS: 22 16:55:14 -620.796095 0.4969 BFGS: 23 16:55:15 -620.928080 0.4674 BFGS: 24 16:55:15 -621.028229 0.3817 BFGS: 25 16:55:16 -621.049198 1.5901 BFGS: 26 16:55:16 -621.134576 0.8922 BFGS: 27 16:55:17 -621.177299 0.3071 BFGS: 28 16:55:17 -621.255560 0.5398 BFGS: 29 16:55:18 -621.276837 0.4106 BFGS: 30 16:55:18 -621.313396 0.4144 BFGS: 31 16:55:19 -621.347366 0.4092 BFGS: 32 16:55:19 -621.381671 0.4008 BFGS: 33 16:55:19 -621.416227 0.3914 BFGS: 34 16:55:19 -621.450614 0.4089 BFGS: 35 16:55:20 -621.484517 0.4233 BFGS: 36 16:55:20 -621.517739 0.4246 BFGS: 37 16:55:21 -621.550164 0.4170 BFGS: 38 16:55:22 -621.581731 0.4030 BFGS: 39 16:55:23 -621.612429 0.3845 BFGS: 40 16:55:23 -621.642281 0.3627 BFGS: 41 16:55:24 -621.671345 0.3387 BFGS: 42 16:55:24 -621.699703 0.3297 BFGS: 43 16:55:24 -621.727452 0.3291 BFGS: 44 16:55:25 -621.754695 0.3297 BFGS: 45 16:55:25 -621.781537 0.3307 BFGS: 46 16:55:25 -621.808149 0.3325 BFGS: 47 16:55:26 -621.834633 0.3342 BFGS: 48 16:55:26 -621.860980 0.3360 BFGS: 49 16:55:27 -621.887211 0.3378 BFGS: 50 16:55:27 -621.913348 0.3395 BFGS: 51 16:55:28 -621.939414 0.3411 BFGS: 52 16:55:28 -621.965426 0.3426 BFGS: 53 16:55:29 -621.991399 0.3441 BFGS: 54 16:55:29 -622.017341 0.3454 BFGS: 55 16:55:30 -622.043259 0.3467 BFGS: 56 16:55:31 -622.069155 0.3479 BFGS: 57 16:55:31 -622.095029 0.3490 BFGS: 58 16:55:31 -622.120877 0.3499 BFGS: 59 16:55:31 -622.145901 0.3761 BFGS: 60 16:55:31 -622.168343 0.4282 BFGS: 61 16:55:32 -622.193643 0.4535 BFGS: 62 16:55:32 -622.220189 0.4921 BFGS: 63 16:55:32 -622.247678 0.5115 BFGS: 64 16:55:32 -622.275786 0.5256 BFGS: 65 16:55:33 -622.304382 0.5351 BFGS: 66 16:55:33 -622.333372 0.5420 BFGS: 67 16:55:33 -622.362693 0.5471 BFGS: 68 16:55:34 -622.392287 0.5508 BFGS: 69 16:55:34 -622.422106 0.5536 BFGS: 70 16:55:34 -622.452103 0.5555 BFGS: 71 16:55:35 -622.482237 0.5569 BFGS: 72 16:55:35 -622.512470 0.5577 BFGS: 73 16:55:35 -622.542770 0.5581 BFGS: 74 16:55:35 -622.573106 0.5581 BFGS: 75 16:55:35 -622.603454 0.5577 BFGS: 76 16:55:36 -622.633791 0.5571 BFGS: 77 16:55:36 -622.664098 0.5562 BFGS: 78 16:55:36 -622.694360 0.5550 BFGS: 79 16:55:36 -622.724564 0.5537 BFGS: 80 16:55:36 -622.754698 0.5522 BFGS: 81 16:55:36 -622.784754 0.5505 BFGS: 82 16:55:37 -622.814725 0.5486 BFGS: 83 16:55:37 -622.844604 0.5466 BFGS: 84 16:55:37 -622.874389 0.5445 BFGS: 85 16:55:37 -622.904074 0.5423 BFGS: 86 16:55:37 -622.933658 0.5399 BFGS: 87 16:55:37 -622.963139 0.5375 BFGS: 88 16:55:38 -622.992516 0.5350 BFGS: 89 16:55:38 -623.021788 0.5324 BFGS: 90 16:55:38 -623.050954 0.5298 BFGS: 91 16:55:38 -623.080015 0.5271 BFGS: 92 16:55:38 -623.108970 0.5243 BFGS: 93 16:55:39 -623.137820 0.5215 BFGS: 94 16:55:39 -623.166565 0.5187 BFGS: 95 16:55:39 -623.195206 0.5158 BFGS: 96 16:55:40 -623.223743 0.5128 BFGS: 97 16:55:40 -623.252177 0.5099 BFGS: 98 16:55:40 -623.280509 0.5069 BFGS: 99 16:55:40 -623.308738 0.5038 BFGS: 100 16:55:41 -623.336866 0.5008 BFGS: 101 16:55:41 -623.364892 0.4977 BFGS: 102 16:55:41 -623.392818 0.4946 BFGS: 103 16:55:42 -623.420644 0.4915 BFGS: 104 16:55:42 -623.448370 0.4884 BFGS: 105 16:55:42 -623.475996 0.4852 BFGS: 106 16:55:42 -623.503523 0.4821 BFGS: 107 16:55:43 -623.530951 0.4789 BFGS: 108 16:55:43 -623.558280 0.4757 BFGS: 109 16:55:44 -623.585510 0.4725 BFGS: 110 16:55:44 -623.612641 0.4693 BFGS: 111 16:55:44 -623.639673 0.4661 BFGS: 112 16:55:45 -623.666607 0.4628 BFGS: 113 16:55:45 -623.693441 0.4596 BFGS: 114 16:55:45 -623.720176 0.4564 BFGS: 115 16:55:46 -623.746812 0.4531 BFGS: 116 16:55:46 -623.773348 0.4499 BFGS: 117 16:55:46 -623.799785 0.4467 BFGS: 118 16:55:46 -623.826121 0.4434 BFGS: 119 16:55:46 -623.852357 0.4402 BFGS: 120 16:55:47 -623.878492 0.4369 BFGS: 121 16:55:47 -623.904526 0.4337 BFGS: 122 16:55:47 -623.930459 0.4304 BFGS: 123 16:55:47 -623.956289 0.4272 BFGS: 124 16:55:48 -623.982017 0.4239 BFGS: 125 16:55:48 -624.007642 0.4207 BFGS: 126 16:55:48 -624.033163 0.4174 BFGS: 127 16:55:48 -624.058581 0.4142 BFGS: 128 16:55:48 -624.083894 0.4109 BFGS: 129 16:55:49 -624.109102 0.4077 BFGS: 130 16:55:49 -624.134205 0.4044 BFGS: 131 16:55:49 -624.159202 0.4012 BFGS: 132 16:55:50 -624.184092 0.3980 BFGS: 133 16:55:50 -624.208875 0.3947 BFGS: 134 16:55:50 -624.233550 0.3915 BFGS: 135 16:55:50 -624.258117 0.3883 BFGS: 136 16:55:51 -624.282576 0.3851 BFGS: 137 16:55:51 -624.306924 0.3818 BFGS: 138 16:55:51 -624.331163 0.3786 BFGS: 139 16:55:52 -624.355291 0.3754 BFGS: 140 16:55:52 -624.379308 0.3722 BFGS: 141 16:55:52 -624.403213 0.3690 BFGS: 142 16:55:53 -624.427005 0.3658 BFGS: 143 16:55:53 -624.450685 0.3626 BFGS: 144 16:55:53 -624.474251 0.3595 BFGS: 145 16:55:53 -624.497703 0.3563 BFGS: 146 16:55:54 -624.521040 0.3531 BFGS: 147 16:55:54 -624.544261 0.3500 BFGS: 148 16:55:54 -624.567367 0.3468 BFGS: 149 16:55:54 -624.590356 0.3436 BFGS: 150 16:55:54 -624.613228 0.3405 BFGS: 151 16:55:55 -624.635983 0.3374 BFGS: 152 16:55:55 -624.658618 0.3342 BFGS: 153 16:55:55 -624.681136 0.3311 BFGS: 154 16:55:55 -624.703533 0.3280 BFGS: 155 16:55:56 -624.725811 0.3249 BFGS: 156 16:55:56 -624.747968 0.3217 BFGS: 157 16:55:56 -624.770003 0.3186 BFGS: 158 16:55:57 -624.791917 0.3155 BFGS: 159 16:55:57 -624.813709 0.3125 BFGS: 160 16:55:57 -624.835377 0.3094 BFGS: 161 16:55:58 -624.856922 0.3063 BFGS: 162 16:55:58 -624.878344 0.3032 BFGS: 163 16:55:58 -624.899640 0.3002 BFGS: 164 16:55:58 -624.920811 0.2971 BFGS: 165 16:55:59 -624.941857 0.2941 BFGS: 166 16:55:59 -624.962776 0.2910 BFGS: 167 16:55:59 -624.983569 0.2880 BFGS: 168 16:55:59 -625.004234 0.2850 BFGS: 169 16:56:00 -625.024771 0.2820 BFGS: 170 16:56:00 -625.045180 0.2789 BFGS: 171 16:56:00 -625.065459 0.2759 BFGS: 172 16:56:00 -625.085609 0.2729 BFGS: 173 16:56:01 -625.105629 0.2721 BFGS: 174 16:56:01 -625.125519 0.2713 BFGS: 175 16:56:01 -625.145276 0.2705 BFGS: 176 16:56:02 -625.164903 0.2697 BFGS: 177 16:56:02 -625.184396 0.2689 BFGS: 178 16:56:03 -625.203757 0.2680 BFGS: 179 16:56:03 -625.222985 0.2671 BFGS: 180 16:56:03 -625.242078 0.2661 BFGS: 181 16:56:04 -625.261037 0.2652 BFGS: 182 16:56:04 -625.279861 0.2642 BFGS: 183 16:56:04 -625.298549 0.2632 BFGS: 184 16:56:05 -625.317101 0.2621 BFGS: 185 16:56:05 -625.335517 0.2611 BFGS: 186 16:56:06 -625.353794 0.2600 BFGS: 187 16:56:06 -625.371935 0.2589 BFGS: 188 16:56:06 -625.389936 0.2577 BFGS: 189 16:56:07 -625.407799 0.2566 BFGS: 190 16:56:07 -625.425522 0.2554 BFGS: 191 16:56:08 -625.443105 0.2542 BFGS: 192 16:56:08 -625.460547 0.2529 BFGS: 193 16:56:09 -625.477848 0.2517 BFGS: 194 16:56:09 -625.495007 0.2504 BFGS: 195 16:56:10 -625.512024 0.2491 BFGS: 196 16:56:10 -625.528897 0.2478 BFGS: 197 16:56:11 -625.545628 0.2464 BFGS: 198 16:56:11 -625.562213 0.2450 BFGS: 199 16:56:12 -625.578654 0.2436 BFGS: 200 16:56:12 -625.594950 0.2422 BFGS: 201 16:56:12 -625.611100 0.2407 BFGS: 202 16:56:13 -625.627103 0.2393 BFGS: 203 16:56:13 -625.642959 0.2378 BFGS: 204 16:56:13 -625.658667 0.2362 BFGS: 205 16:56:14 -625.674227 0.2347 BFGS: 206 16:56:14 -625.689637 0.2331 BFGS: 207 16:56:14 -625.704898 0.2315 BFGS: 208 16:56:15 -625.720009 0.2299 BFGS: 209 16:56:15 -625.734968 0.2283 BFGS: 210 16:56:16 -625.749776 0.2266 BFGS: 211 16:56:16 -625.764432 0.2249 BFGS: 212 16:56:17 -625.778934 0.2232 BFGS: 213 16:56:17 -625.793283 0.2215 BFGS: 214 16:56:18 -625.807478 0.2198 BFGS: 215 16:56:18 -625.821518 0.2180 BFGS: 216 16:56:18 -625.835402 0.2162 BFGS: 217 16:56:19 -625.849130 0.2143 BFGS: 218 16:56:19 -625.862701 0.2125 BFGS: 219 16:56:20 -625.876114 0.2106 BFGS: 220 16:56:20 -625.889368 0.2087 BFGS: 221 16:56:20 -625.902464 0.2068 BFGS: 222 16:56:21 -625.915399 0.2049 BFGS: 223 16:56:21 -625.928174 0.2029 BFGS: 224 16:56:22 -625.940788 0.2009 BFGS: 225 16:56:22 -625.953239 0.1989 BFGS: 226 16:56:23 -625.965527 0.1969 BFGS: 227 16:56:24 -625.977652 0.1948 BFGS: 228 16:56:24 -625.989613 0.1927 BFGS: 229 16:56:25 -626.001408 0.1906 BFGS: 230 16:56:26 -626.013037 0.1885 BFGS: 231 16:56:26 -626.024499 0.1863 BFGS: 232 16:56:26 -626.035794 0.1841 BFGS: 233 16:56:27 -626.046920 0.1819 BFGS: 234 16:56:27 -626.057877 0.1797 BFGS: 235 16:56:27 -626.068664 0.1774 BFGS: 236 16:56:28 -626.079280 0.1751 BFGS: 237 16:56:28 -626.089724 0.1728 BFGS: 238 16:56:29 -626.099996 0.1705 BFGS: 239 16:56:29 -626.110093 0.1681 BFGS: 240 16:56:29 -626.120017 0.1658 BFGS: 241 16:56:30 -626.129765 0.1634 BFGS: 242 16:56:30 -626.139336 0.1609 BFGS: 243 16:56:31 -626.148731 0.1585 BFGS: 244 16:56:31 -626.157947 0.1560 BFGS: 245 16:56:32 -626.166984 0.1535 BFGS: 246 16:56:32 -626.175841 0.1509 BFGS: 247 16:56:32 -626.184517 0.1483 BFGS: 248 16:56:33 -626.193010 0.1458 BFGS: 249 16:56:33 -626.201321 0.1431 BFGS: 250 16:56:33 -626.209448 0.1405 BFGS: 251 16:56:34 -626.217389 0.1378 BFGS: 252 16:56:34 -626.225144 0.1351 BFGS: 253 16:56:34 -626.232712 0.1324 BFGS: 254 16:56:35 -626.240091 0.1296 BFGS: 255 16:56:35 -626.247280 0.1268 BFGS: 256 16:56:36 -626.254280 0.1240 BFGS: 257 16:56:36 -626.261087 0.1211 BFGS: 258 16:56:37 -626.267701 0.1182 BFGS: 259 16:56:37 -626.274121 0.1153 BFGS: 260 16:56:38 -626.280345 0.1123 BFGS: 261 16:56:38 -626.286372 0.1094 BFGS: 262 16:56:38 -626.292202 0.1063 BFGS: 263 16:56:39 -626.297832 0.1033 BFGS: 264 16:56:40 -626.303262 0.1002 BFGS: 265 16:56:40 -626.308489 0.0971 BFGS: 266 16:56:40 -626.313513 0.0939 BFGS: 267 16:56:41 -626.318331 0.0907 BFGS: 268 16:56:41 -626.322944 0.0874 BFGS: 269 16:56:42 -626.327348 0.0841 BFGS: 270 16:56:42 -626.331542 0.0808 BFGS: 271 16:56:42 -626.335525 0.0774 BFGS: 272 16:56:43 -626.339296 0.0740 BFGS: 273 16:56:43 -626.342851 0.0705 BFGS: 274 16:56:43 -626.346189 0.0670 BFGS: 275 16:56:44 -626.349309 0.0634 BFGS: 276 16:56:44 -626.352208 0.0598 BFGS: 277 16:56:45 -626.354885 0.0560 BFGS: 278 16:56:45 -626.357336 0.0523 BFGS: 279 16:56:46 -626.359561 0.0484 BFGS: 280 16:56:46 -626.361556 0.0444 BFGS: 281 16:56:47 -626.363331 0.0405 BFGS: 282 16:56:47 -626.364893 0.0364 BFGS: 283 16:56:47 -626.366243 0.0317 BFGS: 284 16:56:48 -626.367382 0.0266 BFGS: 285 16:56:48 -626.368315 0.0208 BFGS: 286 16:56:49 -626.369057 0.0157 BFGS: 287 16:56:49 -626.369657 0.0171 BFGS: 288 16:56:50 -626.370117 0.0170 BFGS: 289 16:56:50 -626.370851 0.0689 BFGS: 290 16:56:50 -626.371910 0.0250 BFGS: 291 16:56:50 -626.372487 0.0247 BFGS: 292 16:56:51 -626.372858 0.0183 BFGS: 293 16:56:51 -626.373032 0.0162 BFGS: 294 16:56:51 -626.373082 0.0155 BFGS: 295 16:56:51 -626.373175 0.0102 BFGS: 296 16:56:51 -626.373204 0.0070 BFGS: 297 16:56:52 -626.373229 0.0063 BFGS: 298 16:56:52 -626.373252 0.0084 BFGS: 299 16:56:52 -626.373278 0.0103 BFGS: 300 16:56:52 -626.373301 0.0105 BFGS: 301 16:56:53 -626.373316 0.0111 BFGS: 302 16:56:53 -626.373328 0.0062 BFGS: 303 16:56:53 -626.373337 0.0045 BFGS: 304 16:56:53 -626.373346 0.0118 BFGS: 305 16:56:53 -626.373350 0.0023 BFGS: 306 16:56:54 -626.373352 0.0023 BFGS: 307 16:56:54 -626.373357 0.0033 BFGS: 308 16:56:54 -626.373358 0.0023 BFGS: 309 16:56:54 -626.373359 0.0023 BFGS: 310 16:56:54 -626.373361 0.0023 BFGS: 311 16:56:55 -626.373363 0.0036 BFGS: 312 16:56:55 -626.373365 0.0032 BFGS: 313 16:56:55 -626.373367 0.0022 BFGS: 314 16:56:55 -626.373368 0.0021 BFGS: 315 16:56:56 -626.373369 0.0021 BFGS: 316 16:56:56 -626.373370 0.0020 BFGS: 317 16:56:56 -626.373371 0.0020 BFGS: 318 16:56:56 -626.373372 0.0020 BFGS: 319 16:56:56 -626.373374 0.0025 BFGS: 320 16:56:57 -626.373378 0.0040 BFGS: 321 16:56:57 -626.373385 0.0049 BFGS: 322 16:56:57 -626.373397 0.0045 BFGS: 323 16:56:57 -626.373412 0.0049 BFGS: 324 16:56:57 -626.373428 0.0058 BFGS: 325 16:56:57 -626.373444 0.0084 BFGS: 326 16:56:58 -626.373462 0.0091 BFGS: 327 16:56:58 -626.373485 0.0072 BFGS: 328 16:56:58 -626.373511 0.0093 BFGS: 329 16:56:58 -626.373535 0.0106 BFGS: 330 16:56:58 -626.373551 0.0098 BFGS: 331 16:56:58 -626.373562 0.0078 BFGS: 332 16:56:59 -626.373569 0.0053 BFGS: 333 16:56:59 -626.373575 0.0028 BFGS: 334 16:56:59 -626.373578 0.0016 BFGS: 335 16:56:59 -626.373581 0.0014 BFGS: 336 16:56:59 -626.373582 0.0009 BFGS: 337 16:57:00 -626.373582 0.0005 BFGS: 338 16:57:00 -626.373582 0.0002 BFGS: 339 16:57:00 -626.373582 0.0002 BFGS: 340 16:57:00 -626.373582 0.0002 BFGS: 341 16:57:00 -626.373582 0.0003 BFGS: 342 16:57:00 -626.373582 0.0002 BFGS: 343 16:57:01 -626.373582 0.0002 BFGS: 344 16:57:01 -626.373582 0.0002 BFGS: 345 16:57:01 -626.373582 0.0001 BFGS: 346 16:57:01 -626.373582 0.0001 BFGS: 347 16:57:01 -626.373582 0.0001 BFGS: 348 16:57:02 -626.373582 0.0001 BFGS: 349 16:57:02 -626.373582 0.0001 BFGS: 350 16:57:02 -626.373582 0.0000 BFGS: 351 16:57:02 -626.373582 0.0000 BFGS: 352 16:57:03 -626.373582 0.0000 BFGS: 353 16:57:03 -626.373582 0.0000 BFGS: 354 16:57:03 -626.373582 0.0000 BFGS: 355 16:57:03 -626.373582 0.0000 BFGS: 356 16:57:04 -626.373582 0.0000 BFGS: 357 16:57:04 -626.373582 0.0000 BFGS: 358 16:57:04 -626.373582 0.0000 BFGS: 359 16:57:04 -626.373582 0.0000 BFGS: 360 16:57:05 -626.373582 0.0000 BFGS: 361 16:57:05 -626.373582 0.0000 BFGS: 362 16:57:05 -626.373582 0.0000 BFGS: 363 16:57:05 -626.373582 0.0000 BFGS: 364 16:57:06 -626.373582 0.0000 BFGS: 365 16:57:06 -626.373582 0.0000 BFGS: 366 16:57:06 -626.373582 0.0000 BFGS: 367 16:57:06 -626.373582 0.0000 BFGS: 368 16:57:06 -626.373582 0.0000 BFGS: 369 16:57:07 -626.373582 0.0000 Minimization converged after 369 steps. Maximum force component: 8.252444071494052e-09 eV/Angstrom Maximum stress component: 1.7212371406160103e-10 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 5.86330173e-01 8.75659887e-02] [0.00000000e+00 4.13669827e-01 8.75659887e-02] [1.04822486e-34 5.86330173e-01 9.12434011e-01] [5.91047948e-35 4.13669827e-01 9.12434011e-01] [5.00000000e-01 8.63301733e-02 5.87565989e-01] [5.00000000e-01 9.13669827e-01 5.87565989e-01] [5.00000000e-01 8.63301733e-02 4.12434011e-01] [5.00000000e-01 9.13669827e-01 4.12434011e-01] [7.73104996e-01 9.21159869e-01 1.94349764e-16] [2.26895004e-01 7.88401309e-02 1.94349764e-16] [2.26895004e-01 9.21159869e-01 1.94349764e-16] [7.73104996e-01 7.88401309e-02 1.94349764e-16] [2.73104996e-01 4.21159869e-01 5.00000000e-01] [7.26895004e-01 5.78840131e-01 5.00000000e-01] [7.26895004e-01 4.21159869e-01 5.00000000e-01] [2.73104996e-01 5.78840131e-01 5.00000000e-01] [9.47716439e-01 0.00000000e+00 4.14481095e-01] [5.22835609e-02 0.00000000e+00 4.14481095e-01] [5.22835609e-02 0.00000000e+00 5.85518905e-01] [9.47716439e-01 0.00000000e+00 5.85518905e-01] [4.47716439e-01 5.00000000e-01 9.14481095e-01] [5.52283561e-01 5.00000000e-01 9.14481095e-01] [5.52283561e-01 5.00000000e-01 8.55189049e-02] [4.47716439e-01 5.00000000e-01 8.55189049e-02] [3.30622962e-01 4.20718472e-01 7.53451278e-01] [6.69377038e-01 5.79281528e-01 7.53451278e-01] [6.69377038e-01 4.20718472e-01 2.46548722e-01] [3.30622962e-01 5.79281528e-01 2.46548722e-01] [8.30622962e-01 9.20718472e-01 2.53451278e-01] [1.69377038e-01 7.92815278e-02 2.53451278e-01] [1.69377038e-01 9.20718472e-01 7.46548722e-01] [8.30622962e-01 7.92815278e-02 7.46548722e-01] [6.69377038e-01 5.79281528e-01 2.46548722e-01] [3.30622962e-01 4.20718472e-01 2.46548722e-01] [3.30622962e-01 5.79281528e-01 7.53451278e-01] [6.69377038e-01 4.20718472e-01 7.53451278e-01] [1.69377038e-01 7.92815278e-02 7.46548722e-01] [8.30622962e-01 9.20718472e-01 7.46548722e-01] [8.30622962e-01 7.92815278e-02 2.53451278e-01] [1.69377038e-01 9.20718472e-01 2.53451278e-01] [4.06033775e-01 3.75620713e-01 8.36212249e-01] [5.93966225e-01 6.24379287e-01 8.36212249e-01] [5.93966225e-01 3.75620713e-01 1.63787751e-01] [4.06033775e-01 6.24379287e-01 1.63787751e-01] [9.06033775e-01 8.75620713e-01 3.36212249e-01] [9.39662250e-02 1.24379287e-01 3.36212249e-01] [9.39662250e-02 8.75620713e-01 6.63787751e-01] [9.06033775e-01 1.24379287e-01 6.63787751e-01] [5.93966225e-01 6.24379287e-01 1.63787751e-01] [4.06033775e-01 3.75620713e-01 1.63787751e-01] [4.06033775e-01 6.24379287e-01 8.36212249e-01] [5.93966225e-01 3.75620713e-01 8.36212249e-01] [9.39662250e-02 1.24379287e-01 6.63787751e-01] [9.06033775e-01 8.75620713e-01 6.63787751e-01] [9.06033775e-01 1.24379287e-01 3.36212249e-01] [9.39662250e-02 8.75620713e-01 3.36212249e-01] [3.03023520e-01 3.41468431e-01 6.27295434e-01] [6.96976480e-01 6.58531569e-01 6.27295434e-01] [6.96976480e-01 3.41468431e-01 3.72704566e-01] [3.03023520e-01 6.58531569e-01 3.72704566e-01] [8.03023520e-01 8.41468431e-01 1.27295434e-01] [1.96976480e-01 1.58531569e-01 1.27295434e-01] [1.96976480e-01 8.41468431e-01 8.72704566e-01] [8.03023520e-01 1.58531569e-01 8.72704566e-01] [6.96976480e-01 6.58531569e-01 3.72704566e-01] [3.03023520e-01 3.41468431e-01 3.72704566e-01] [3.03023520e-01 6.58531569e-01 6.27295434e-01] [6.96976480e-01 3.41468431e-01 6.27295434e-01] [1.96976480e-01 1.58531569e-01 8.72704566e-01] [8.03023520e-01 8.41468431e-01 8.72704566e-01] [8.03023520e-01 1.58531569e-01 1.27295434e-01] [1.96976480e-01 8.41468431e-01 1.27295434e-01] [4.53267977e-01 2.51490075e-01 7.82658344e-01] [5.46732023e-01 7.48509925e-01 7.82658344e-01] [5.46732023e-01 2.51490075e-01 2.17341656e-01] [4.53267977e-01 7.48509925e-01 2.17341656e-01] [9.53267977e-01 7.51490075e-01 2.82658344e-01] [4.67320231e-02 2.48509925e-01 2.82658344e-01] [4.67320231e-02 7.51490075e-01 7.17341656e-01] [9.53267977e-01 2.48509925e-01 7.17341656e-01] [5.46732023e-01 7.48509925e-01 2.17341656e-01] [4.53267977e-01 2.51490075e-01 2.17341656e-01] [4.53267977e-01 7.48509925e-01 7.82658344e-01] [5.46732023e-01 2.51490075e-01 7.82658344e-01] [4.67320231e-02 2.48509925e-01 7.17341656e-01] [9.53267977e-01 7.51490075e-01 7.17341656e-01] [9.53267977e-01 2.48509925e-01 2.82658344e-01] [4.67320231e-02 7.51490075e-01 2.82658344e-01] [3.51998587e-01 2.14448057e-01 5.78612679e-01] [6.48001413e-01 7.85551943e-01 5.78612679e-01] [6.48001413e-01 2.14448057e-01 4.21387321e-01] [3.51998587e-01 7.85551943e-01 4.21387321e-01] [8.51998587e-01 7.14448057e-01 7.86126788e-02] [1.48001413e-01 2.85551943e-01 7.86126788e-02] [1.48001413e-01 7.14448057e-01 9.21387321e-01] [8.51998587e-01 2.85551943e-01 9.21387321e-01] [6.48001413e-01 7.85551943e-01 4.21387321e-01] [3.51998587e-01 2.14448057e-01 4.21387321e-01] [3.51998587e-01 7.85551943e-01 5.78612679e-01] [6.48001413e-01 2.14448057e-01 5.78612679e-01] [1.48001413e-01 2.85551943e-01 9.21387321e-01] [8.51998587e-01 7.14448057e-01 9.21387321e-01] [8.51998587e-01 2.85551943e-01 7.86126788e-02] [1.48001413e-01 7.14448057e-01 7.86126788e-02] [4.26598914e-01 1.65307689e-01 6.57801102e-01] [5.73401086e-01 8.34692311e-01 6.57801102e-01] [5.73401086e-01 1.65307689e-01 3.42198898e-01] [4.26598914e-01 8.34692311e-01 3.42198898e-01] [9.26598914e-01 6.65307689e-01 1.57801102e-01] [7.34010858e-02 3.34692311e-01 1.57801102e-01] [7.34010858e-02 6.65307689e-01 8.42198898e-01] [9.26598914e-01 3.34692311e-01 8.42198898e-01] [5.73401086e-01 8.34692311e-01 3.42198898e-01] [4.26598914e-01 1.65307689e-01 3.42198898e-01] [4.26598914e-01 8.34692311e-01 6.57801102e-01] [5.73401086e-01 1.65307689e-01 6.57801102e-01] [7.34010858e-02 3.34692311e-01 8.42198898e-01] [9.26598914e-01 6.65307689e-01 8.42198898e-01] [9.26598914e-01 3.34692311e-01 1.57801102e-01] [7.34010858e-02 6.65307689e-01 1.57801102e-01]] cellpar = Cell([[17.02955435580191, 0.0, 0.0], [0.0, 10.07374848569016, 3.8332087401441956e-34], [0.0, 2.4872173607392217e-31, 10.178001874394408]]) forces = [[ 0.00000000e+00 -3.85512289e-10 -8.40981292e-10] [ 0.00000000e+00 3.85512289e-10 -8.40981292e-10] [ 0.00000000e+00 -3.85512289e-10 8.40981292e-10] [ 0.00000000e+00 3.85512289e-10 8.40981292e-10] [ 0.00000000e+00 -3.85512289e-10 -8.40981292e-10] [ 0.00000000e+00 3.85512289e-10 -8.40981292e-10] [ 0.00000000e+00 -3.85512289e-10 8.40981292e-10] [ 0.00000000e+00 3.85512289e-10 8.40981292e-10] [-1.75273207e-09 -5.20076473e-09 -1.97896710e-43] [ 1.75273207e-09 5.20076473e-09 1.97896710e-43] [ 1.75273207e-09 -5.20076473e-09 -1.97896710e-43] [-1.75273207e-09 5.20076473e-09 1.97896710e-43] [-1.75273207e-09 -5.20076473e-09 -1.97896710e-43] [ 1.75273207e-09 5.20076473e-09 1.97896710e-43] [ 1.75273207e-09 -5.20076473e-09 -1.97896710e-43] [-1.75273207e-09 5.20076473e-09 1.97896710e-43] [ 2.88306923e-09 4.01676031e-41 1.64370813e-09] [-2.88306923e-09 4.01676031e-41 1.64370813e-09] [-2.88306923e-09 -4.01676031e-41 -1.64370813e-09] [ 2.88306923e-09 -4.01676031e-41 -1.64370813e-09] [ 2.88306923e-09 4.01676031e-41 1.64370813e-09] [-2.88306923e-09 4.01676031e-41 1.64370813e-09] [-2.88306923e-09 -4.01676031e-41 -1.64370813e-09] [ 2.88306923e-09 -4.01676031e-41 -1.64370813e-09] [ 1.84068017e-10 5.81609940e-09 1.72136653e-10] [-1.84068017e-10 -5.81609940e-09 1.72136653e-10] [-1.84068017e-10 5.81609940e-09 -1.72136653e-10] [ 1.84068017e-10 -5.81609940e-09 -1.72136653e-10] [ 1.84068017e-10 5.81609940e-09 1.72136653e-10] [-1.84068017e-10 -5.81609940e-09 1.72136653e-10] [-1.84068017e-10 5.81609940e-09 -1.72136653e-10] [ 1.84068017e-10 -5.81609940e-09 -1.72136653e-10] [-1.84068017e-10 -5.81609940e-09 -1.72136653e-10] [ 1.84068017e-10 5.81609940e-09 -1.72136653e-10] [ 1.84068017e-10 -5.81609940e-09 1.72136653e-10] [-1.84068017e-10 5.81609940e-09 1.72136653e-10] [-1.84068017e-10 -5.81609940e-09 -1.72136653e-10] [ 1.84068017e-10 5.81609940e-09 -1.72136653e-10] [ 1.84068017e-10 -5.81609940e-09 1.72136653e-10] [-1.84068017e-10 5.81609940e-09 1.72136653e-10] [-4.46546466e-10 2.71103635e-09 1.66579655e-09] [ 4.46546466e-10 -2.71103635e-09 1.66579655e-09] [ 4.46546466e-10 2.71103635e-09 -1.66579655e-09] [-4.46546466e-10 -2.71103635e-09 -1.66579655e-09] [-4.46546466e-10 2.71103635e-09 1.66579655e-09] [ 4.46546466e-10 -2.71103635e-09 1.66579655e-09] [ 4.46546466e-10 2.71103635e-09 -1.66579655e-09] [-4.46546466e-10 -2.71103635e-09 -1.66579655e-09] [ 4.46546466e-10 -2.71103635e-09 -1.66579655e-09] [-4.46546466e-10 2.71103635e-09 -1.66579655e-09] [-4.46546466e-10 -2.71103635e-09 1.66579655e-09] [ 4.46546466e-10 2.71103635e-09 1.66579655e-09] [ 4.46546466e-10 -2.71103635e-09 -1.66579655e-09] [-4.46546466e-10 2.71103635e-09 -1.66579655e-09] [-4.46546466e-10 -2.71103635e-09 1.66579655e-09] [ 4.46546466e-10 2.71103635e-09 1.66579655e-09] [ 1.63715469e-10 -1.05624716e-09 1.81818868e-09] [-1.63715469e-10 1.05624716e-09 1.81818868e-09] [-1.63715469e-10 -1.05624716e-09 -1.81818868e-09] [ 1.63715469e-10 1.05624716e-09 -1.81818868e-09] [ 1.63715469e-10 -1.05624716e-09 1.81818868e-09] [-1.63715469e-10 1.05624716e-09 1.81818868e-09] [-1.63715469e-10 -1.05624716e-09 -1.81818868e-09] [ 1.63715469e-10 1.05624716e-09 -1.81818868e-09] [-1.63715469e-10 1.05624716e-09 -1.81818868e-09] [ 1.63715469e-10 -1.05624716e-09 -1.81818868e-09] [ 1.63715469e-10 1.05624716e-09 1.81818868e-09] [-1.63715469e-10 -1.05624716e-09 1.81818868e-09] [-1.63715469e-10 1.05624716e-09 -1.81818868e-09] [ 1.63715469e-10 -1.05624716e-09 -1.81818868e-09] [ 1.63715469e-10 1.05624716e-09 1.81818868e-09] [-1.63715469e-10 -1.05624716e-09 1.81818868e-09] [ 4.98374823e-09 -1.11294471e-09 -1.61521597e-10] [-4.98374823e-09 1.11294471e-09 -1.61521597e-10] [-4.98374823e-09 -1.11294471e-09 1.61521597e-10] [ 4.98374823e-09 1.11294471e-09 1.61521597e-10] [ 4.98374823e-09 -1.11294471e-09 -1.61521597e-10] [-4.98374823e-09 1.11294471e-09 -1.61521597e-10] [-4.98374823e-09 -1.11294471e-09 1.61521597e-10] [ 4.98374823e-09 1.11294471e-09 1.61521597e-10] [-4.98374823e-09 1.11294471e-09 1.61521597e-10] [ 4.98374823e-09 -1.11294471e-09 1.61521597e-10] [ 4.98374823e-09 1.11294471e-09 -1.61521597e-10] [-4.98374823e-09 -1.11294471e-09 -1.61521597e-10] [-4.98374823e-09 1.11294471e-09 1.61521597e-10] [ 4.98374823e-09 -1.11294471e-09 1.61521597e-10] [ 4.98374823e-09 1.11294471e-09 -1.61521597e-10] [-4.98374823e-09 -1.11294471e-09 -1.61521597e-10] [ 2.47544212e-09 -2.25067092e-09 -1.85379659e-09] [-2.47544212e-09 2.25067092e-09 -1.85379659e-09] [-2.47544212e-09 -2.25067092e-09 1.85379659e-09] [ 2.47544212e-09 2.25067092e-09 1.85379659e-09] [ 2.47544212e-09 -2.25067092e-09 -1.85379659e-09] [-2.47544212e-09 2.25067092e-09 -1.85379659e-09] [-2.47544212e-09 -2.25067092e-09 1.85379659e-09] [ 2.47544212e-09 2.25067092e-09 1.85379659e-09] [-2.47544212e-09 2.25067092e-09 1.85379659e-09] [ 2.47544212e-09 -2.25067092e-09 1.85379659e-09] [ 2.47544212e-09 2.25067092e-09 -1.85379659e-09] [-2.47544212e-09 -2.25067092e-09 -1.85379659e-09] [-2.47544212e-09 2.25067092e-09 1.85379659e-09] [ 2.47544212e-09 -2.25067092e-09 1.85379659e-09] [ 2.47544212e-09 2.25067092e-09 -1.85379659e-09] [-2.47544212e-09 -2.25067092e-09 -1.85379659e-09] [ 8.25244407e-09 -1.94817854e-10 -1.24031985e-09] [-8.25244407e-09 1.94817854e-10 -1.24031985e-09] [-8.25244407e-09 -1.94817854e-10 1.24031985e-09] [ 8.25244407e-09 1.94817854e-10 1.24031985e-09] [ 8.25244407e-09 -1.94817854e-10 -1.24031985e-09] [-8.25244407e-09 1.94817854e-10 -1.24031985e-09] [-8.25244407e-09 -1.94817854e-10 1.24031985e-09] [ 8.25244407e-09 1.94817854e-10 1.24031985e-09] [-8.25244407e-09 1.94817854e-10 1.24031985e-09] [ 8.25244407e-09 -1.94817854e-10 1.24031985e-09] [ 8.25244407e-09 1.94817854e-10 -1.24031985e-09] [-8.25244407e-09 -1.94817854e-10 -1.24031985e-09] [-8.25244407e-09 1.94817854e-10 1.24031985e-09] [ 8.25244407e-09 -1.94817854e-10 1.24031985e-09] [ 8.25244407e-09 1.94817854e-10 -1.24031985e-09] [-8.25244407e-09 -1.94817854e-10 -1.24031985e-09]] stress = [ 1.72123714e-10 -2.02222530e-11 7.02207854e-12 3.84695236e-33 0.00000000e+00 0.00000000e+00] energy per atom = -5.2197798512639535 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0