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: Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_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 19:44:40 221.173851 12.588551 BFGS: 1 19:44:41 47.391043 9.701398 BFGS: 2 19:44:41 -216.127383 7.386319 BFGS: 3 19:44:41 -248.069815 6.851982 BFGS: 4 19:44:41 -469.973441 5.185226 BFGS: 5 19:44:41 -631.303834 7.213778 BFGS: 6 19:44:42 -648.277499 6.685915 BFGS: 7 19:44:42 -664.355920 6.027897 BFGS: 8 19:44:42 -805.403322 4.575085 BFGS: 9 19:44:42 -800.316179 6.192340 BFGS: 10 19:44:42 -808.684376 6.761956 BFGS: 11 19:44:43 -772.743451 9.548129 BFGS: 12 19:44:43 -676.920630 8.809474 BFGS: 13 19:44:43 -760.896263 7.773567 BFGS: 14 19:44:44 -634.997854 6.748820 BFGS: 15 19:44:44 -675.262679 5.883391 BFGS: 16 19:44:44 -749.001393 5.524248 BFGS: 17 19:44:44 -702.395034 5.394864 BFGS: 18 19:44:45 -705.641109 5.344262 BFGS: 19 19:44:45 -708.815276 5.331443 BFGS: 20 19:44:45 -711.936008 5.293390 BFGS: 21 19:44:46 -715.013209 5.228007 BFGS: 22 19:44:46 -836.707058 4.612338 BFGS: 23 19:44:46 -838.448703 4.466408 BFGS: 24 19:44:47 -840.195530 4.253514 BFGS: 25 19:44:47 -785.383153 5.979010 BFGS: 26 19:44:47 -786.471768 5.884587 BFGS: 27 19:44:48 -787.599996 5.733330 BFGS: 28 19:44:49 -788.800104 5.536363 BFGS: 29 19:44:49 -844.745365 3.262931 BFGS: 30 19:44:49 -845.803612 3.061154 BFGS: 31 19:44:50 -846.847091 3.014044 BFGS: 32 19:44:50 -847.807584 3.062299 BFGS: 33 19:44:50 -848.436244 3.196523 BFGS: 34 19:44:51 -849.382135 3.469204 BFGS: 35 19:44:51 -850.293761 3.701960 BFGS: 36 19:44:51 -851.232509 3.878297 BFGS: 37 19:44:52 -852.181668 4.002772 BFGS: 38 19:44:52 -853.087350 4.076595 BFGS: 39 19:44:53 -853.915918 4.089942 BFGS: 40 19:44:53 -854.685853 4.027166 BFGS: 41 19:44:54 -855.429380 3.877238 BFGS: 42 19:44:54 -745.657806 4.366669 BFGS: 43 19:44:55 -746.166407 4.496978 BFGS: 44 19:44:55 -746.931907 4.503280 BFGS: 45 19:44:56 -747.895176 4.405877 BFGS: 46 19:44:56 -749.004371 4.217426 BFGS: 47 19:44:57 -750.206418 3.946939 BFGS: 48 19:44:57 -789.214770 3.636930 BFGS: 49 19:44:58 -894.112420 2.301416 BFGS: 50 19:44:58 -856.526664 2.465706 BFGS: 51 19:44:58 -856.964832 2.683670 BFGS: 52 19:44:58 -857.615319 3.266901 BFGS: 53 19:44:59 -857.872851 3.342048 BFGS: 54 19:45:00 -651.014662 8.386463 BFGS: 55 19:45:00 -749.315862 3.891200 BFGS: 56 19:45:00 -654.664484 7.867542 BFGS: 57 19:45:00 -796.276742 7.865335 BFGS: 58 19:45:01 -857.568803 2.746896 BFGS: 59 19:45:01 -858.908050 2.808276 BFGS: 60 19:45:01 -750.650306 3.584717 BFGS: 61 19:45:02 -698.876205 3.493833 BFGS: 62 19:45:02 -858.482110 2.477234 BFGS: 63 19:45:02 -859.051722 2.499257 BFGS: 64 19:45:02 -751.314455 3.443845 BFGS: 65 19:45:03 -859.639907 2.419064 BFGS: 66 19:45:03 -752.093619 3.326516 BFGS: 67 19:45:03 -752.316551 3.266016 BFGS: 68 19:45:04 -790.585546 3.199135 BFGS: 69 19:45:04 -898.197045 1.977362 BFGS: 70 19:45:04 -898.354382 1.886479 BFGS: 71 19:45:05 -898.518924 1.803004 BFGS: 72 19:45:05 -898.693088 1.790860 BFGS: 73 19:45:06 -898.880151 1.777790 BFGS: 74 19:45:07 -860.605244 1.988003 BFGS: 75 19:45:08 -807.639267 3.271015 BFGS: 76 19:45:09 -807.794857 3.239202 BFGS: 77 19:45:10 -699.819808 3.203235 BFGS: 78 19:45:12 -700.001127 3.179133 BFGS: 79 19:45:13 -791.350281 2.745968 BFGS: 80 19:45:14 -791.539611 2.708447 BFGS: 81 19:45:15 -898.777397 1.803009 BFGS: 82 19:45:15 -860.655391 2.018773 BFGS: 83 19:45:16 -860.807986 2.026625 BFGS: 84 19:45:16 -808.146547 3.169702 BFGS: 85 19:45:17 -700.318122 3.141890 BFGS: 86 19:45:18 -753.311452 2.694162 BFGS: 87 19:45:19 -899.108542 1.797635 BFGS: 88 19:45:20 -899.228916 1.794047 BFGS: 89 19:45:20 -700.539593 3.170650 BFGS: 90 19:45:21 -861.054338 2.033475 BFGS: 91 19:45:22 -899.358405 1.796311 BFGS: 92 19:45:22 -791.665970 2.690140 BFGS: 93 19:45:23 -861.182819 2.038581 BFGS: 94 19:45:23 -836.608517 2.837992 BFGS: 95 19:45:24 -836.732587 2.836636 BFGS: 96 19:45:25 -836.834880 2.836668 BFGS: 97 19:45:26 -836.923735 2.838348 BFGS: 98 19:45:26 -837.005889 2.841760 BFGS: 99 19:45:27 -837.085570 2.846866 BFGS: 100 19:45:27 -837.165442 2.853530 BFGS: 101 19:45:29 -837.247069 2.861540 BFGS: 102 19:45:30 -837.331225 2.870635 BFGS: 103 19:45:31 -837.418141 2.880523 BFGS: 104 19:45:31 -837.507694 2.890904 BFGS: 105 19:45:32 -899.803948 1.887639 BFGS: 106 19:45:32 -899.906311 1.885668 BFGS: 107 19:45:33 -900.116354 1.877860 BFGS: 108 19:45:33 -900.276094 1.867971 BFGS: 109 19:45:34 -862.513783 2.022563 BFGS: 110 19:45:35 -862.561030 2.018793 BFGS: 111 19:45:36 -862.605988 2.015766 BFGS: 112 19:45:37 -862.651157 2.013205 BFGS: 113 19:45:37 -862.697629 2.010908 BFGS: 114 19:45:38 -862.745862 2.008731 BFGS: 115 19:45:38 -862.796022 2.006575 BFGS: 116 19:45:38 -900.648422 1.833457 BFGS: 117 19:45:39 -900.697673 1.829985 BFGS: 118 19:45:39 -900.749048 1.826611 BFGS: 119 19:45:40 -900.802395 1.823311 BFGS: 120 19:45:41 -900.857540 1.820069 BFGS: 121 19:45:41 -788.425145 3.307393 BFGS: 122 19:45:42 -900.975152 1.818156 BFGS: 123 19:45:43 -901.103640 1.817691 BFGS: 124 19:45:44 -789.046701 3.313643 BFGS: 125 19:45:45 -789.197633 3.333340 BFGS: 126 19:45:45 -789.285130 3.347201 BFGS: 127 19:45:46 -789.429011 3.340210 BFGS: 128 19:45:46 -727.257988 3.265299 BFGS: 129 19:45:47 -789.932388 3.205186 BFGS: 130 19:45:47 -752.210665 3.004637 BFGS: 131 19:45:48 -752.473280 2.885828 BFGS: 132 19:45:48 -752.810514 2.768312 BFGS: 133 19:45:48 -753.121363 2.678369 BFGS: 134 19:45:48 -861.585916 2.089222 BFGS: 135 19:45:49 -862.035447 2.097408 BFGS: 136 19:45:49 -862.367754 2.103895 BFGS: 137 19:45:49 -862.583709 2.107947 BFGS: 138 19:45:49 -862.751329 2.111423 BFGS: 139 19:45:50 -862.888028 2.114947 BFGS: 140 19:45:50 -901.100730 1.862528 BFGS: 141 19:45:50 -901.177943 1.870427 BFGS: 142 19:45:51 -901.241795 1.876577 BFGS: 143 19:45:51 -901.296865 1.880752 BFGS: 144 19:45:52 -901.347159 1.882862 BFGS: 145 19:45:52 -901.395809 1.883007 BFGS: 146 19:45:52 -863.393909 2.159155 BFGS: 147 19:45:53 -863.439526 2.165848 BFGS: 148 19:45:53 -863.487542 2.171574 BFGS: 149 19:45:53 -751.871940 3.313714 BFGS: 150 19:45:54 -863.551761 2.172545 BFGS: 151 19:45:54 -863.600488 2.170328 BFGS: 152 19:45:55 -863.686634 2.163713 BFGS: 153 19:45:55 -863.748668 2.157396 BFGS: 154 19:45:58 -863.799410 2.151693 BFGS: 155 19:46:03 -863.844289 2.146652 BFGS: 156 19:46:09 -863.885844 2.142227 BFGS: 157 19:46:12 -863.925380 2.138347 BFGS: 158 19:46:30 -863.963627 2.134941 BFGS: 159 19:46:59 -864.001015 2.131941 BFGS: 160 19:47:22 -864.037815 2.129291 BFGS: 161 19:47:27 -864.074200 2.126945 BFGS: 162 19:47:56 -864.110286 2.124861 BFGS: 163 19:48:24 -864.146151 2.123006 BFGS: 164 19:48:47 -864.181849 2.121352 BFGS: 165 19:49:27 -864.217417 2.119876 BFGS: 166 19:49:45 -864.252880 2.118558 BFGS: 167 19:50:07 -864.288257 2.117382 BFGS: 168 19:50:30 -864.323558 2.116333 BFGS: 169 19:50:32 -864.358791 2.115399 BFGS: 170 19:50:34 -864.393962 2.114569 BFGS: 171 19:50:36 -864.429073 2.113835 BFGS: 172 19:50:45 -864.464123 2.113189 BFGS: 173 19:51:23 -864.499114 2.112623 BFGS: 174 19:52:21 -864.534044 2.112131 BFGS: 175 19:52:55 -864.568912 2.111708 BFGS: 176 19:53:18 -864.603714 2.111349 BFGS: 177 19:53:54 -864.638448 2.111049 BFGS: 178 19:54:23 -864.673112 2.110805 BFGS: 179 19:54:39 -864.707703 2.110612 BFGS: 180 19:54:41 -864.742217 2.110468 BFGS: 181 19:55:20 -864.776653 2.110370 BFGS: 182 19:55:49 -864.811006 2.110314 BFGS: 183 19:56:21 -864.845273 2.110299 BFGS: 184 19:56:44 -864.879454 2.110321 BFGS: 185 19:57:06 -864.913543 2.110380 BFGS: 186 19:57:17 -864.947540 2.110472 BFGS: 187 19:57:23 -864.981441 2.110596 BFGS: 188 19:57:29 -865.015244 2.110751 BFGS: 189 19:57:30 -865.048948 2.110935 BFGS: 190 19:57:31 -865.082549 2.111145 BFGS: 191 19:57:32 -865.116047 2.111382 BFGS: 192 19:57:44 -865.149440 2.111643 BFGS: 193 19:57:58 -865.182726 2.111928 BFGS: 194 19:58:09 -865.215904 2.112235 BFGS: 195 19:58:21 -865.248973 2.112563 BFGS: 196 19:58:44 -865.281932 2.112912 BFGS: 197 19:58:57 -865.314780 2.113280 BFGS: 198 19:59:15 -865.347516 2.113666 BFGS: 199 19:59:30 -865.380140 2.114071 BFGS: 200 19:59:48 -865.412652 2.114492 BFGS: 201 20:00:12 -865.445051 2.114929 BFGS: 202 20:00:32 -903.304325 1.831703 BFGS: 203 20:00:46 -865.510444 2.116178 BFGS: 204 20:01:02 -865.544417 2.117099 BFGS: 205 20:01:17 -865.577320 2.118300 BFGS: 206 20:01:30 -865.609363 2.119739 BFGS: 207 20:01:40 -865.640690 2.121384 BFGS: 208 20:01:55 -865.671409 2.123211 BFGS: 209 20:02:29 -865.701602 2.125198 BFGS: 210 20:02:44 -865.731334 2.127326 BFGS: 211 20:03:13 -865.760657 2.129578 BFGS: 212 20:03:28 -865.789613 2.131939 BFGS: 213 20:03:56 -865.818237 2.134397 BFGS: 214 20:04:03 -865.846558 2.136940 BFGS: 215 20:04:21 -865.874601 2.139558 BFGS: 216 20:04:30 -865.902387 2.142243 BFGS: 217 20:04:33 -865.929935 2.144988 BFGS: 218 20:04:34 -865.957259 2.147787 BFGS: 219 20:04:51 -865.984375 2.150632 BFGS: 220 20:05:24 -866.011293 2.153521 BFGS: 221 20:05:45 -866.038026 2.156448 BFGS: 222 20:06:08 -866.064583 2.159410 BFGS: 223 20:06:37 -866.090973 2.162403 BFGS: 224 20:07:01 -866.117205 2.165425 BFGS: 225 20:07:08 -866.143284 2.168474 BFGS: 226 20:07:39 -866.169219 2.171546 BFGS: 227 20:07:59 -866.195015 2.174640 BFGS: 228 20:08:02 -866.220678 2.177755 BFGS: 229 20:08:06 -866.246214 2.180888 BFGS: 230 20:08:15 -866.271628 2.184039 BFGS: 231 20:08:17 -866.296925 2.187206 BFGS: 232 20:08:28 -866.322108 2.190389 BFGS: 233 20:08:42 -866.347183 2.193585 BFGS: 234 20:09:14 -866.372153 2.196796 BFGS: 235 20:09:28 -866.397022 2.200019 BFGS: 236 20:09:50 -866.421793 2.203255 BFGS: 237 20:10:12 -866.446470 2.206503 BFGS: 238 20:10:29 -866.471057 2.209762 BFGS: 239 20:10:47 -866.495556 2.213032 BFGS: 240 20:11:03 -866.519970 2.216312 BFGS: 241 20:11:15 -814.512763 3.349005 BFGS: 242 20:11:18 -814.537108 3.351226 BFGS: 243 20:11:25 -814.561333 3.353455 BFGS: 244 20:11:41 -814.585440 3.355699 BFGS: 245 20:11:45 -814.609433 3.357960 BFGS: 246 20:11:51 -814.633317 3.360241 BFGS: 247 20:11:54 -814.657096 3.362542 BFGS: 248 20:12:02 -814.680773 3.364865 BFGS: 249 20:12:14 -814.704354 3.367209 BFGS: 250 20:12:28 -814.727841 3.369575 BFGS: 251 20:12:30 -814.751238 3.371963 BFGS: 252 20:12:31 -814.774550 3.374373 BFGS: 253 20:12:46 -814.797777 3.376804 BFGS: 254 20:12:56 -814.820925 3.379257 BFGS: 255 20:12:59 -814.843994 3.381732 BFGS: 256 20:13:10 -814.866988 3.384228 BFGS: 257 20:13:21 -814.889909 3.386744 BFGS: 258 20:13:22 -814.912758 3.389282 BFGS: 259 20:13:25 -814.935539 3.391841 BFGS: 260 20:13:34 -814.958252 3.394420 BFGS: 261 20:13:53 -814.980899 3.397020 BFGS: 262 20:14:07 -815.003482 3.399639 BFGS: 263 20:14:19 -815.026003 3.402280 BFGS: 264 20:14:46 -815.048462 3.404940 BFGS: 265 20:15:21 -815.070861 3.407620 BFGS: 266 20:15:28 -815.093201 3.410320 BFGS: 267 20:15:32 -815.115484 3.413040 BFGS: 268 20:15:37 -815.137710 3.415779 BFGS: 269 20:16:00 -815.159880 3.418538 BFGS: 270 20:16:14 -815.181995 3.421317 BFGS: 271 20:16:28 -815.204055 3.424114 BFGS: 272 20:16:43 -815.226063 3.426931 BFGS: 273 20:16:54 -815.248017 3.429767 BFGS: 274 20:17:17 -815.269919 3.432621 BFGS: 275 20:17:35 -815.291770 3.435495 BFGS: 276 20:17:51 -815.313569 3.438387 BFGS: 277 20:18:02 -815.335317 3.441298 BFGS: 278 20:18:17 -815.357015 3.444227 BFGS: 279 20:18:28 -815.378662 3.447175 BFGS: 280 20:18:34 -815.400259 3.450141 BFGS: 281 20:18:36 -815.421807 3.453125 BFGS: 282 20:18:36 -815.443304 3.456127 BFGS: 283 20:18:37 -815.464752 3.459148 BFGS: 284 20:18:37 -815.486150 3.462186 BFGS: 285 20:18:39 -815.507499 3.465242 BFGS: 286 20:18:43 -815.528797 3.468315 BFGS: 287 20:18:48 -815.550045 3.471406 BFGS: 288 20:18:52 -815.571243 3.474514 BFGS: 289 20:19:06 -815.592391 3.477640 BFGS: 290 20:19:09 -815.613487 3.480783 BFGS: 291 20:19:10 -815.634533 3.483943 BFGS: 292 20:19:11 -815.655526 3.487120 BFGS: 293 20:19:12 -815.676468 3.490314 BFGS: 294 20:19:13 -815.697356 3.493524 BFGS: 295 20:19:14 -815.718192 3.496751 BFGS: 296 20:19:18 -815.738973 3.499995 BFGS: 297 20:19:21 -815.759700 3.503255 BFGS: 298 20:19:26 -815.780372 3.506531 BFGS: 299 20:19:27 -815.800988 3.509823 BFGS: 300 20:19:30 -815.821546 3.513131 BFGS: 301 20:19:38 -815.842047 3.516456 BFGS: 302 20:19:39 -815.862489 3.519795 BFGS: 303 20:19:40 -815.882872 3.523151 BFGS: 304 20:19:41 -815.903194 3.526521 BFGS: 305 20:19:43 -815.923454 3.529907 BFGS: 306 20:19:49 -749.767459 3.815854 BFGS: 307 20:19:55 -749.789460 3.818108 BFGS: 308 20:20:02 -749.812781 3.820579 BFGS: 309 20:20:05 -749.837425 3.823169 BFGS: 310 20:20:06 -749.863415 3.825808 BFGS: 311 20:20:08 -749.890783 3.828449 BFGS: 312 20:20:08 -749.919575 3.831057 BFGS: 313 20:20:09 -749.949843 3.833607 BFGS: 314 20:20:10 -749.981647 3.836080 BFGS: 315 20:20:12 -750.015054 3.838462 BFGS: 316 20:20:14 -750.050139 3.840741 BFGS: 317 20:20:14 -750.086982 3.842908 BFGS: 318 20:20:15 -750.125672 3.844955 BFGS: 319 20:20:16 -750.166303 3.846873 BFGS: 320 20:20:28 -750.208977 3.848656 BFGS: 321 20:20:34 -750.253807 3.850296 BFGS: 322 20:20:35 -750.300913 3.851786 BFGS: 323 20:20:39 -750.350425 3.853118 BFGS: 324 20:20:46 -750.402485 3.854284 BFGS: 325 20:20:50 -750.457247 3.855275 BFGS: 326 20:20:58 -750.514881 3.856081 BFGS: 327 20:21:01 -750.575571 3.856693 BFGS: 328 20:21:04 -750.639519 3.857098 BFGS: 329 20:21:05 -750.706950 3.857283 BFGS: 330 20:21:09 -750.778111 3.857235 BFGS: 331 20:21:16 -750.853278 3.856937 BFGS: 332 20:21:19 -750.932758 3.856371 BFGS: 333 20:21:26 -751.016899 3.855517 BFGS: 334 20:21:32 -751.106091 3.854351 BFGS: 335 20:21:41 -751.200780 3.852848 BFGS: 336 20:21:54 -751.301477 3.850977 BFGS: 337 20:22:00 -751.408775 3.848702 BFGS: 338 20:22:01 -816.163646 3.710912 BFGS: 339 20:22:03 -816.179315 3.712300 BFGS: 340 20:22:04 -751.413357 3.836978 BFGS: 341 20:22:06 -751.493083 3.838818 BFGS: 342 20:22:10 -816.114965 3.738874 BFGS: 343 20:22:11 -816.196637 3.733549 BFGS: 344 20:22:12 -751.404994 3.822682 BFGS: 345 20:22:12 -751.501382 3.827501 BFGS: 346 20:22:14 -816.176031 3.745869 BFGS: 347 20:22:14 -751.607614 3.829006 BFGS: 348 20:22:15 -816.258842 3.742530 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BFGS: 799 20:32:06 -829.288226 2.420627 BFGS: 800 20:32:06 -829.430137 2.411923 BFGS: 801 20:32:07 -871.130865 2.706541 BFGS: 802 20:32:08 -907.529816 1.913194 BFGS: 803 20:32:08 -829.431592 2.411584 BFGS: 804 20:32:08 -907.546026 1.912260 BFGS: 805 20:32:09 -829.467866 2.409589 BFGS: 806 20:32:09 -907.551503 1.912238 BFGS: 807 20:32:10 -907.554669 1.912321 BFGS: 808 20:32:10 -802.200330 2.797750 BFGS: 809 20:32:11 -802.209300 2.788722 BFGS: 810 20:32:11 -907.535991 1.912546 BFGS: 811 20:32:12 -802.221443 2.779627 BFGS: 812 20:32:12 -802.228502 2.774741 BFGS: 813 20:32:13 -907.501001 1.913388 BFGS: 814 20:32:13 -871.208635 2.688050 BFGS: 815 20:32:13 -802.225552 2.770312 BFGS: 816 20:32:13 -871.228908 2.688677 BFGS: 817 20:32:14 -907.532808 1.911998 BFGS: 818 20:32:14 -907.548765 1.911754 BFGS: 819 20:32:14 -802.174318 2.795941 BFGS: 820 20:32:14 -802.202626 2.781795 BFGS: 821 20:32:15 -907.513105 1.912723 BFGS: 822 20:32:15 -829.482795 2.405806 BFGS: 823 20:32:15 -907.541272 1.912399 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-829.662891 2.296702 BFGS: 9881 22:57:41 -802.599439 3.069106 BFGS: 9882 22:57:41 -802.621023 3.079463 BFGS: 9883 22:57:42 -829.650855 2.315720 BFGS: 9884 22:57:42 -829.658087 2.304742 BFGS: 9885 22:57:42 -802.608796 3.073440 BFGS: 9886 22:57:42 -829.663792 2.295100 BFGS: 9887 22:57:42 -802.622393 3.080250 BFGS: 9888 22:57:42 -802.626431 3.082419 BFGS: 9889 22:57:43 -829.646930 2.321472 BFGS: 9890 22:57:43 -829.655067 2.309559 BFGS: 9891 22:57:43 -802.613915 3.075922 BFGS: 9892 22:57:43 -829.661451 2.299206 BFGS: 9893 22:57:43 -802.626527 3.082455 BFGS: 9894 22:57:43 -829.662704 2.297112 BFGS: 9895 22:57:44 -829.663475 2.295788 BFGS: 9896 22:57:44 -802.597443 3.069042 BFGS: 9897 22:57:44 -802.619798 3.079191 BFGS: 9898 22:57:44 -829.651192 2.315004 BFGS: 9899 22:57:44 -829.658476 2.304068 BFGS: 9900 22:57:44 -802.607295 3.073376 BFGS: 9901 22:57:45 -802.627691 3.083226 BFGS: 9902 22:57:45 -829.645626 2.322617 BFGS: 9903 22:57:45 -829.654129 2.310684 BFGS: 9904 22:57:45 -802.614875 3.076852 BFGS: 9905 22:57:45 -829.660826 2.300242 BFGS: 9906 22:57:46 -802.627476 3.083101 BFGS: 9907 22:57:46 -829.662151 2.298103 BFGS: 9908 22:57:46 -829.662961 2.296760 BFGS: 9909 22:57:46 -802.597876 3.069958 BFGS: 9910 22:57:46 -802.620467 3.079812 BFGS: 9911 22:57:47 -829.650342 2.315901 BFGS: 9912 22:57:47 -829.657921 2.304845 BFGS: 9913 22:57:47 -802.607650 3.074077 BFGS: 9914 22:57:47 -829.663942 2.295093 BFGS: 9915 22:57:47 -802.621883 3.080556 BFGS: 9916 22:57:48 -802.626140 3.082632 BFGS: 9917 22:57:48 -829.646253 2.321675 BFGS: 9918 22:57:48 -829.654750 2.309703 BFGS: 9919 22:57:48 -802.613030 3.076450 BFGS: 9920 22:57:48 -829.661465 2.299253 BFGS: 9921 22:57:48 -802.626252 3.082676 BFGS: 9922 22:57:49 -829.662790 2.297131 BFGS: 9923 22:57:49 -829.663606 2.295790 BFGS: 9924 22:57:49 -802.595741 3.069912 BFGS: 9925 22:57:49 -802.619131 3.079549 BFGS: 9926 22:57:49 -829.650736 2.315131 BFGS: 9927 22:57:49 -829.658362 2.304120 BFGS: 9928 22:57:50 -802.606035 3.074026 BFGS: 9929 22:57:50 -802.627431 3.083397 BFGS: 9930 22:57:50 -829.644918 2.322805 BFGS: 9931 22:57:50 -829.653784 2.310818 BFGS: 9932 22:57:50 -802.614012 3.077349 BFGS: 9933 22:57:50 -829.660819 2.300283 BFGS: 9934 22:57:51 -802.627231 3.083295 BFGS: 9935 22:57:51 -829.662217 2.298118 BFGS: 9936 22:57:51 -829.663073 2.296758 BFGS: 9937 22:57:51 -802.596184 3.070816 BFGS: 9938 22:57:51 -802.619823 3.080154 BFGS: 9939 22:57:52 -829.649858 2.316027 BFGS: 9940 22:57:52 -829.657785 2.304898 BFGS: 9941 22:57:52 -802.606402 3.074721 BFGS: 9942 22:57:52 -802.628077 3.083817 BFGS: 9943 22:57:52 -829.644021 2.323542 BFGS: 9944 22:57:52 -829.653177 2.311467 BFGS: 9945 22:57:53 -802.614350 3.077884 BFGS: 9946 22:57:53 -829.660458 2.300834 BFGS: 9947 22:57:53 -802.627715 3.083637 BFGS: 9948 22:57:53 -829.661913 2.298636 BFGS: 9949 22:57:53 -829.662800 2.297261 BFGS: 9950 22:57:53 -802.596148 3.071459 BFGS: 9951 22:57:54 -802.620093 3.080530 BFGS: 9952 22:57:54 -829.649302 2.316503 BFGS: 9953 22:57:54 -829.657447 2.305309 BFGS: 9954 22:57:54 -802.606401 3.075211 BFGS: 9955 22:57:54 -802.628395 3.084057 BFGS: 9956 22:57:54 -829.643411 2.323940 BFGS: 9957 22:57:55 -829.652782 2.311819 BFGS: 9958 22:57:55 -802.614401 3.078259 BFGS: 9959 22:57:55 -829.660255 2.301129 BFGS: 9960 22:57:55 -802.627949 3.083846 BFGS: 9961 22:57:55 -829.661752 2.298912 BFGS: 9962 22:57:55 -829.662663 2.297527 BFGS: 9963 22:57:56 -802.595840 3.071972 BFGS: 9964 22:57:56 -802.620139 3.080792 BFGS: 9965 22:57:56 -829.648905 2.316768 BFGS: 9966 22:57:56 -829.657231 2.305532 BFGS: 9967 22:57:56 -802.606190 3.075599 BFGS: 9968 22:57:57 -802.628539 3.084209 BFGS: 9969 22:57:57 -829.642939 2.324172 BFGS: 9970 22:57:57 -829.652494 2.312023 BFGS: 9971 22:57:57 -802.614289 3.078554 BFGS: 9972 22:57:57 -829.660133 2.301292 BFGS: 9973 22:57:57 -802.628048 3.083987 BFGS: 9974 22:57:58 -829.661667 2.299062 BFGS: 9975 22:57:58 -829.662601 2.297669 BFGS: 9976 22:57:58 -802.595374 3.072422 BFGS: 9977 22:57:58 -802.620061 3.080997 BFGS: 9978 22:57:59 -829.648590 2.316924 BFGS: 9979 22:57:59 -829.657081 2.305658 BFGS: 9980 22:57:59 -802.605858 3.075937 BFGS: 9981 22:57:59 -802.628588 3.084316 BFGS: 9982 22:57:59 -829.642535 2.324319 BFGS: 9983 22:58:00 -829.652262 2.312151 BFGS: 9984 22:58:00 -802.614083 3.078808 BFGS: 9985 22:58:00 -829.660056 2.301387 BFGS: 9986 22:58:00 -802.628074 3.084094 BFGS: 9987 22:58:00 -829.661624 2.299146 BFGS: 9988 22:58:00 -829.662578 2.297747 BFGS: 9989 22:58:01 -802.594819 3.072840 BFGS: 9990 22:58:01 -802.619913 3.081175 BFGS: 9991 22:58:01 -829.648317 2.317024 BFGS: 9992 22:58:01 -829.656965 2.305734 BFGS: 9993 22:58:01 -802.605458 3.076252 BFGS: 9994 22:58:02 -802.628584 3.084402 BFGS: 9995 22:58:02 -829.642167 2.324422 BFGS: 9996 22:58:03 -829.652058 2.312238 BFGS: 9997 22:58:04 -802.613825 3.079044 BFGS: 9998 22:58:05 -829.660003 2.301445 BFGS: 9999 22:58:07 -802.628057 3.084186 BFGS: 10000 22:58:07 -829.661605 2.299195 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.066578685582743 eV/Angstrom Maximum stress component: 0.1423750762827089 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 = [[6.57472750e-02 9.34252725e-01 1.30771309e-01] [6.57472750e-02 1.31494550e-01 1.30771309e-01] [8.68505450e-01 9.34252725e-01 1.30771309e-01] [9.34252725e-01 6.57472750e-02 8.69228691e-01] [1.31494550e-01 6.57472750e-02 8.69228691e-01] [9.34252725e-01 8.68505450e-01 8.69228691e-01] [7.32413942e-01 2.67586058e-01 4.64104642e-01] [7.32413942e-01 4.64827883e-01 4.64104642e-01] [5.35172117e-01 2.67586058e-01 4.64104642e-01] [6.00919392e-01 3.99080608e-01 2.02562025e-01] [7.98161217e-01 3.99080608e-01 2.02562025e-01] [6.00919392e-01 2.01838783e-01 2.02562025e-01] [3.99080608e-01 6.00919392e-01 7.97437975e-01] [3.99080608e-01 7.98161217e-01 7.97437975e-01] [2.01838783e-01 6.00919392e-01 7.97437975e-01] [2.67586058e-01 7.32413942e-01 5.35895358e-01] [4.64827883e-01 7.32413942e-01 5.35895358e-01] [2.67586058e-01 5.35172117e-01 5.35895358e-01] [1.13517574e-01 8.86482426e-01 7.43944445e-02] [1.13517574e-01 2.27035148e-01 7.43944445e-02] [7.72964852e-01 8.86482426e-01 7.43944445e-02] [8.86482426e-01 1.13517574e-01 9.25605555e-01] [2.27035148e-01 1.13517574e-01 9.25605555e-01] [8.86482426e-01 7.72964852e-01 9.25605555e-01] [7.80184241e-01 2.19815759e-01 4.07727778e-01] [7.80184241e-01 5.60368481e-01 4.07727778e-01] [4.39631519e-01 2.19815759e-01 4.07727778e-01] [5.53149093e-01 4.46850907e-01 2.58938889e-01] [8.93701815e-01 4.46850907e-01 2.58938889e-01] [5.53149093e-01 1.06298185e-01 2.58938889e-01] [4.46850907e-01 5.53149093e-01 7.41061111e-01] [4.46850907e-01 8.93701815e-01 7.41061111e-01] [1.06298185e-01 5.53149093e-01 7.41061111e-01] [2.19815759e-01 7.80184241e-01 5.92272222e-01] [5.60368481e-01 7.80184241e-01 5.92272222e-01] [2.19815759e-01 4.39631519e-01 5.92272222e-01] [6.88319836e-01 1.27076553e-01 1.56122194e-01] [8.72923447e-01 5.61243283e-01 1.56122194e-01] [4.38756717e-01 3.11680164e-01 1.56122194e-01] [1.27076553e-01 6.88319836e-01 8.43877806e-01] [5.61243283e-01 8.72923447e-01 8.43877806e-01] [3.11680164e-01 4.38756717e-01 8.43877806e-01] [3.54986503e-01 4.60409886e-01 4.89455527e-01] [5.39590114e-01 8.94576616e-01 4.89455527e-01] [1.05423384e-01 6.45013497e-01 4.89455527e-01] [7.93743220e-01 2.16531695e-02 1.77211140e-01] [2.27909950e-01 2.06256780e-01 1.77211140e-01] [9.78346830e-01 7.72090050e-01 1.77211140e-01] [2.16531695e-02 7.93743220e-01 8.22788860e-01] [2.06256780e-01 2.27909950e-01 8.22788860e-01] [7.72090050e-01 9.78346830e-01 8.22788860e-01] [4.60409886e-01 3.54986503e-01 5.10544473e-01] [8.94576616e-01 5.39590114e-01 5.10544473e-01] [6.45013497e-01 1.05423384e-01 5.10544473e-01] [3.11680164e-01 8.72923447e-01 8.43877806e-01] [1.27076553e-01 4.38756717e-01 8.43877806e-01] [5.61243283e-01 6.88319836e-01 8.43877806e-01] [8.72923447e-01 3.11680164e-01 1.56122194e-01] [4.38756717e-01 1.27076553e-01 1.56122194e-01] [6.88319836e-01 5.61243283e-01 1.56122194e-01] [9.78346830e-01 2.06256780e-01 1.77211140e-01] [7.93743220e-01 7.72090050e-01 1.77211140e-01] [2.27909950e-01 2.16531695e-02 1.77211140e-01] [5.39590114e-01 6.45013497e-01 4.89455527e-01] [1.05423384e-01 4.60409886e-01 4.89455527e-01] [3.54986503e-01 8.94576616e-01 4.89455527e-01] [6.45013497e-01 5.39590114e-01 5.10544473e-01] [4.60409886e-01 1.05423384e-01 5.10544473e-01] [8.94576616e-01 3.54986503e-01 5.10544473e-01] [2.06256780e-01 9.78346830e-01 8.22788860e-01] [7.72090050e-01 7.93743220e-01 8.22788860e-01] [2.16531695e-02 2.27909950e-01 8.22788860e-01] [6.55547948e-01 1.36441445e-01 8.86615876e-02] [8.63558555e-01 5.19106503e-01 8.86615876e-02] [4.80893497e-01 3.44452052e-01 8.86615876e-02] [1.36441445e-01 6.55547948e-01 9.11338412e-01] [5.19106503e-01 8.63558555e-01 9.11338412e-01] [3.44452052e-01 4.80893497e-01 9.11338412e-01] [3.22214615e-01 4.69774778e-01 4.21994921e-01] [5.30225222e-01 8.52439837e-01 4.21994921e-01] [1.47560163e-01 6.77785385e-01 4.21994921e-01] [8.03108112e-01 9.88881282e-01 2.44671746e-01] [1.85773170e-01 1.96891888e-01 2.44671746e-01] [1.11187182e-02 8.14226830e-01 2.44671746e-01] [9.88881282e-01 8.03108112e-01 7.55328254e-01] [1.96891888e-01 1.85773170e-01 7.55328254e-01] [8.14226830e-01 1.11187182e-02 7.55328254e-01] [4.69774778e-01 3.22214615e-01 5.78005079e-01] [8.52439837e-01 5.30225222e-01 5.78005079e-01] [6.77785385e-01 1.47560163e-01 5.78005079e-01] [3.44452052e-01 8.63558555e-01 9.11338412e-01] [1.36441445e-01 4.80893497e-01 9.11338412e-01] [5.19106503e-01 6.55547948e-01 9.11338412e-01] [8.63558555e-01 3.44452052e-01 8.86615876e-02] [4.80893497e-01 1.36441445e-01 8.86615876e-02] [6.55547948e-01 5.19106503e-01 8.86615876e-02] [1.11187182e-02 1.96891888e-01 2.44671746e-01] [8.03108112e-01 8.14226830e-01 2.44671746e-01] [1.85773170e-01 9.88881282e-01 2.44671746e-01] [5.30225222e-01 6.77785385e-01 4.21994921e-01] [1.47560163e-01 4.69774778e-01 4.21994921e-01] [3.22214615e-01 8.52439837e-01 4.21994921e-01] [6.77785385e-01 5.30225222e-01 5.78005079e-01] [4.69774778e-01 1.47560163e-01 5.78005079e-01] [8.52439837e-01 3.22214615e-01 5.78005079e-01] [1.96891888e-01 1.11187182e-02 7.55328254e-01] [8.14226830e-01 8.03108112e-01 7.55328254e-01] [9.88881282e-01 1.85773170e-01 7.55328254e-01] [6.32900661e-01 6.86058721e-01 6.67847198e-02] [3.13941279e-01 9.46841940e-01 6.67847198e-02] [5.31580604e-02 3.67099339e-01 6.67847198e-02] [6.86058721e-01 6.32900661e-01 9.33215280e-01] [9.46841940e-01 3.13941279e-01 9.33215280e-01] [3.67099339e-01 5.31580604e-02 9.33215280e-01] [2.99567327e-01 1.93920544e-02 4.00118053e-01] [9.80607946e-01 2.80175273e-01 4.00118053e-01] [7.19824727e-01 7.00432673e-01 4.00118053e-01] [3.52725388e-01 9.66233994e-01 2.66548614e-01] [6.13508606e-01 6.47274612e-01 2.66548614e-01] [3.37660061e-02 3.86491394e-01 2.66548614e-01] [9.66233994e-01 3.52725388e-01 7.33451386e-01] [6.47274612e-01 6.13508606e-01 7.33451386e-01] [3.86491394e-01 3.37660061e-02 7.33451386e-01] [1.93920544e-02 2.99567327e-01 5.99881947e-01] [2.80175273e-01 9.80607946e-01 5.99881947e-01] [7.00432673e-01 7.19824727e-01 5.99881947e-01] [3.67099339e-01 3.13941279e-01 9.33215280e-01] [6.86058721e-01 5.31580604e-02 9.33215280e-01] [9.46841940e-01 6.32900661e-01 9.33215280e-01] [3.13941279e-01 3.67099339e-01 6.67847198e-02] [5.31580604e-02 6.86058721e-01 6.67847198e-02] [6.32900661e-01 9.46841940e-01 6.67847198e-02] [3.37660061e-02 6.47274612e-01 2.66548614e-01] [3.52725388e-01 3.86491394e-01 2.66548614e-01] [6.13508606e-01 9.66233994e-01 2.66548614e-01] [9.80607946e-01 7.00432673e-01 4.00118053e-01] [7.19824727e-01 1.93920544e-02 4.00118053e-01] [2.99567327e-01 2.80175273e-01 4.00118053e-01] [7.00432673e-01 9.80607946e-01 5.99881947e-01] [1.93920544e-02 7.19824727e-01 5.99881947e-01] [2.80175273e-01 2.99567327e-01 5.99881947e-01] [6.47274612e-01 3.37660061e-02 7.33451386e-01] [3.86491394e-01 3.52725388e-01 7.33451386e-01] [9.66233994e-01 6.13508606e-01 7.33451386e-01] [5.01477367e-01 8.35069714e-01 2.05440792e-02] [1.64930286e-01 6.66407653e-01 2.05440792e-02] [3.33592347e-01 4.98522633e-01 2.05440792e-02] [8.35069714e-01 5.01477367e-01 9.79455921e-01] [6.66407653e-01 1.64930286e-01 9.79455921e-01] [4.98522633e-01 3.33592347e-01 9.79455921e-01] [1.68144033e-01 1.68403047e-01 3.53877412e-01] [8.31596953e-01 9.99740986e-01 3.53877412e-01] [2.59013539e-04 8.31855967e-01 3.53877412e-01] [5.01736380e-01 8.34810700e-01 3.12789254e-01] [3.33074320e-01 4.98263620e-01 3.12789254e-01] [1.65189300e-01 6.66925680e-01 3.12789254e-01] [8.34810700e-01 5.01736380e-01 6.87210746e-01] [4.98263620e-01 3.33074320e-01 6.87210746e-01] [6.66925680e-01 1.65189300e-01 6.87210746e-01] [1.68403047e-01 1.68144033e-01 6.46122588e-01] [9.99740986e-01 8.31596953e-01 6.46122588e-01] [8.31855967e-01 2.59013539e-04 6.46122588e-01] [4.98522633e-01 1.64930286e-01 9.79455921e-01] [8.35069714e-01 3.33592347e-01 9.79455921e-01] [6.66407653e-01 5.01477367e-01 9.79455921e-01] [1.64930286e-01 4.98522633e-01 2.05440792e-02] [3.33592347e-01 8.35069714e-01 2.05440792e-02] [5.01477367e-01 6.66407653e-01 2.05440792e-02] [1.65189300e-01 4.98263620e-01 3.12789254e-01] [5.01736380e-01 6.66925680e-01 3.12789254e-01] [3.33074320e-01 8.34810700e-01 3.12789254e-01] [8.31596953e-01 8.31855967e-01 3.53877412e-01] [2.59013539e-04 1.68403047e-01 3.53877412e-01] [1.68144033e-01 9.99740986e-01 3.53877412e-01] [8.31855967e-01 8.31596953e-01 6.46122588e-01] [1.68403047e-01 2.59013539e-04 6.46122588e-01] [9.99740986e-01 1.68144033e-01 6.46122588e-01] [4.98263620e-01 1.65189300e-01 6.87210746e-01] [6.66925680e-01 5.01736380e-01 6.87210746e-01] [8.34810700e-01 3.33074320e-01 6.87210746e-01]] cellpar = Cell([[9.422750608362522, 2.276283778714861e-18, -1.007475634926038e-34], [-4.711375304181261, 8.16034140036722, -2.0138437116752325e-34], [-3.0625897123019564e-34, -8.04712172863182e-34, 24.381853286853907]]) forces = [[-4.09551505e-01 2.36454672e-01 -1.84959662e-02] [ 1.18278941e-17 -4.72909343e-01 -1.84959662e-02] [ 4.09551505e-01 2.36454672e-01 -1.84959662e-02] [ 4.09551505e-01 -2.36454672e-01 1.84959662e-02] [-4.09551505e-01 -2.36454672e-01 1.84959662e-02] [ 5.35555726e-17 4.72909343e-01 1.84959662e-02] [-4.09551505e-01 2.36454672e-01 -1.84959662e-02] [-5.35555726e-17 -4.72909343e-01 -1.84959662e-02] [ 4.09551505e-01 2.36454672e-01 -1.84959662e-02] [ 4.09551505e-01 -2.36454672e-01 1.84959662e-02] [-4.09551505e-01 -2.36454672e-01 1.84959662e-02] [ 1.09066724e-16 4.72909343e-01 1.84959662e-02] [-4.09551505e-01 2.36454672e-01 -1.84959662e-02] [-1.09066724e-16 -4.72909343e-01 -1.84959662e-02] [ 4.09551505e-01 2.36454672e-01 -1.84959662e-02] [ 4.09551505e-01 -2.36454672e-01 1.84959662e-02] [-4.09551505e-01 -2.36454672e-01 1.84959662e-02] [ 5.35555726e-17 4.72909343e-01 1.84959662e-02] [-2.89181560e-01 1.66959051e-01 1.73706834e-01] [-1.11207077e-16 -3.33918103e-01 1.73706834e-01] [ 2.89181560e-01 1.66959051e-01 1.73706834e-01] [ 2.89181560e-01 -1.66959051e-01 -1.73706834e-01] [-2.89181560e-01 -1.66959051e-01 -1.73706834e-01] [-2.75708009e-17 3.33918103e-01 -1.73706834e-01] [-2.89181560e-01 1.66959051e-01 1.73706834e-01] [ 6.02625343e-17 -3.33918103e-01 1.73706834e-01] [ 2.89181560e-01 1.66959051e-01 1.73706834e-01] [ 2.89181560e-01 -1.66959051e-01 -1.73706834e-01] [-2.89181560e-01 -1.66959051e-01 -1.73706834e-01] [ 5.56959259e-17 3.33918103e-01 -1.73706834e-01] [-2.89181560e-01 1.66959051e-01 1.73706834e-01] [ 4.75138307e-18 -3.33918103e-01 1.73706834e-01] [ 2.89181560e-01 1.66959051e-01 1.73706834e-01] [ 2.89181560e-01 -1.66959051e-01 -1.73706834e-01] [-2.89181560e-01 -1.66959051e-01 -1.73706834e-01] [-3.25069587e-17 3.33918103e-01 -1.73706834e-01] [ 1.69655479e-02 -1.24184520e+00 2.06657869e+00] [ 1.06698672e+00 6.35615195e-01 2.06657869e+00] [-1.08395226e+00 6.06230004e-01 2.06657869e+00] [-1.08395226e+00 -6.06230004e-01 -2.06657869e+00] [ 1.69655479e-02 1.24184520e+00 -2.06657869e+00] [ 1.06698672e+00 -6.35615195e-01 -2.06657869e+00] [ 1.69655479e-02 -1.24184520e+00 2.06657869e+00] [ 1.06698672e+00 6.35615195e-01 2.06657869e+00] [-1.08395226e+00 6.06230004e-01 2.06657869e+00] [-1.08395226e+00 -6.06230004e-01 -2.06657869e+00] [ 1.69655479e-02 1.24184520e+00 -2.06657869e+00] [ 1.06698672e+00 -6.35615195e-01 -2.06657869e+00] [ 1.69655479e-02 -1.24184520e+00 2.06657869e+00] [ 1.06698672e+00 6.35615195e-01 2.06657869e+00] [-1.08395226e+00 6.06230004e-01 2.06657869e+00] [-1.08395226e+00 -6.06230004e-01 -2.06657869e+00] [ 1.69655479e-02 1.24184520e+00 -2.06657869e+00] [ 1.06698672e+00 -6.35615195e-01 -2.06657869e+00] [-1.69655479e-02 1.24184520e+00 -2.06657869e+00] [-1.06698672e+00 -6.35615195e-01 -2.06657869e+00] [ 1.08395226e+00 -6.06230004e-01 -2.06657869e+00] [ 1.08395226e+00 6.06230004e-01 2.06657869e+00] [-1.69655479e-02 -1.24184520e+00 2.06657869e+00] [-1.06698672e+00 6.35615195e-01 2.06657869e+00] [-1.69655479e-02 1.24184520e+00 -2.06657869e+00] [-1.06698672e+00 -6.35615195e-01 -2.06657869e+00] [ 1.08395226e+00 -6.06230004e-01 -2.06657869e+00] [ 1.08395226e+00 6.06230004e-01 2.06657869e+00] [-1.69655479e-02 -1.24184520e+00 2.06657869e+00] [-1.06698672e+00 6.35615195e-01 2.06657869e+00] [-1.69655479e-02 1.24184520e+00 -2.06657869e+00] [-1.06698672e+00 -6.35615195e-01 -2.06657869e+00] [ 1.08395226e+00 -6.06230004e-01 -2.06657869e+00] [ 1.08395226e+00 6.06230004e-01 2.06657869e+00] [-1.69655479e-02 -1.24184520e+00 2.06657869e+00] [-1.06698672e+00 6.35615195e-01 2.06657869e+00] [-3.96478090e-01 -1.05094576e+00 -2.01777679e+00] [ 1.10838478e+00 1.82112785e-01 -2.01777679e+00] [-7.11906685e-01 8.68832980e-01 -2.01777679e+00] [-7.11906685e-01 -8.68832980e-01 2.01777679e+00] [-3.96478090e-01 1.05094576e+00 2.01777679e+00] [ 1.10838478e+00 -1.82112785e-01 2.01777679e+00] [-3.96478090e-01 -1.05094576e+00 -2.01777679e+00] [ 1.10838478e+00 1.82112785e-01 -2.01777679e+00] [-7.11906685e-01 8.68832980e-01 -2.01777679e+00] [-7.11906685e-01 -8.68832980e-01 2.01777679e+00] [-3.96478090e-01 1.05094576e+00 2.01777679e+00] [ 1.10838478e+00 -1.82112785e-01 2.01777679e+00] [-3.96478090e-01 -1.05094576e+00 -2.01777679e+00] [ 1.10838478e+00 1.82112785e-01 -2.01777679e+00] [-7.11906685e-01 8.68832980e-01 -2.01777679e+00] [-7.11906685e-01 -8.68832980e-01 2.01777679e+00] [-3.96478090e-01 1.05094576e+00 2.01777679e+00] [ 1.10838478e+00 -1.82112785e-01 2.01777679e+00] [ 3.96478090e-01 1.05094576e+00 2.01777679e+00] [-1.10838478e+00 -1.82112785e-01 2.01777679e+00] [ 7.11906685e-01 -8.68832980e-01 2.01777679e+00] [ 7.11906685e-01 8.68832980e-01 -2.01777679e+00] [ 3.96478090e-01 -1.05094576e+00 -2.01777679e+00] [-1.10838478e+00 1.82112785e-01 -2.01777679e+00] [ 3.96478090e-01 1.05094576e+00 2.01777679e+00] [-1.10838478e+00 -1.82112785e-01 2.01777679e+00] [ 7.11906685e-01 -8.68832980e-01 2.01777679e+00] [ 7.11906685e-01 8.68832980e-01 -2.01777679e+00] [ 3.96478090e-01 -1.05094576e+00 -2.01777679e+00] [-1.10838478e+00 1.82112785e-01 -2.01777679e+00] [ 3.96478090e-01 1.05094576e+00 2.01777679e+00] [-1.10838478e+00 -1.82112785e-01 2.01777679e+00] [ 7.11906685e-01 -8.68832980e-01 2.01777679e+00] [ 7.11906685e-01 8.68832980e-01 -2.01777679e+00] [ 3.96478090e-01 -1.05094576e+00 -2.01777679e+00] [-1.10838478e+00 1.82112785e-01 -2.01777679e+00] [ 4.98638091e-01 -1.53083964e-01 5.27677410e-01] [-1.16744444e-01 5.08375236e-01 5.27677410e-01] [-3.81893647e-01 -3.55291272e-01 5.27677410e-01] [-3.81893647e-01 3.55291272e-01 -5.27677410e-01] [ 4.98638091e-01 1.53083964e-01 -5.27677410e-01] [-1.16744444e-01 -5.08375236e-01 -5.27677410e-01] [ 4.98638091e-01 -1.53083964e-01 5.27677410e-01] [-1.16744444e-01 5.08375236e-01 5.27677410e-01] [-3.81893647e-01 -3.55291272e-01 5.27677410e-01] [-3.81893647e-01 3.55291272e-01 -5.27677410e-01] [ 4.98638091e-01 1.53083964e-01 -5.27677410e-01] [-1.16744444e-01 -5.08375236e-01 -5.27677410e-01] [ 4.98638091e-01 -1.53083964e-01 5.27677410e-01] [-1.16744444e-01 5.08375236e-01 5.27677410e-01] [-3.81893647e-01 -3.55291272e-01 5.27677410e-01] [-3.81893647e-01 3.55291272e-01 -5.27677410e-01] [ 4.98638091e-01 1.53083964e-01 -5.27677410e-01] [-1.16744444e-01 -5.08375236e-01 -5.27677410e-01] [-4.98638091e-01 1.53083964e-01 -5.27677410e-01] [ 1.16744444e-01 -5.08375236e-01 -5.27677410e-01] [ 3.81893647e-01 3.55291272e-01 -5.27677410e-01] [ 3.81893647e-01 -3.55291272e-01 5.27677410e-01] [-4.98638091e-01 -1.53083964e-01 5.27677410e-01] [ 1.16744444e-01 5.08375236e-01 5.27677410e-01] [-4.98638091e-01 1.53083964e-01 -5.27677410e-01] [ 1.16744444e-01 -5.08375236e-01 -5.27677410e-01] [ 3.81893647e-01 3.55291272e-01 -5.27677410e-01] [ 3.81893647e-01 -3.55291272e-01 5.27677410e-01] [-4.98638091e-01 -1.53083964e-01 5.27677410e-01] [ 1.16744444e-01 5.08375236e-01 5.27677410e-01] [-4.98638091e-01 1.53083964e-01 -5.27677410e-01] [ 1.16744444e-01 -5.08375236e-01 -5.27677410e-01] [ 3.81893647e-01 3.55291272e-01 -5.27677410e-01] [ 3.81893647e-01 -3.55291272e-01 5.27677410e-01] [-4.98638091e-01 -1.53083964e-01 5.27677410e-01] [ 1.16744444e-01 5.08375236e-01 5.27677410e-01] [-3.99534091e-01 -3.78642661e-02 7.73430371e-02] [ 2.32558462e-01 -3.27074539e-01 7.73430371e-02] [ 1.66975629e-01 3.64938805e-01 7.73430371e-02] [ 1.66975629e-01 -3.64938805e-01 -7.73430371e-02] [-3.99534091e-01 3.78642661e-02 -7.73430371e-02] [ 2.32558462e-01 3.27074539e-01 -7.73430371e-02] [-3.99534091e-01 -3.78642661e-02 7.73430371e-02] [ 2.32558462e-01 -3.27074539e-01 7.73430371e-02] [ 1.66975629e-01 3.64938805e-01 7.73430371e-02] [ 1.66975629e-01 -3.64938805e-01 -7.73430371e-02] [-3.99534091e-01 3.78642661e-02 -7.73430371e-02] [ 2.32558462e-01 3.27074539e-01 -7.73430371e-02] [-3.99534091e-01 -3.78642661e-02 7.73430371e-02] [ 2.32558462e-01 -3.27074539e-01 7.73430371e-02] [ 1.66975629e-01 3.64938805e-01 7.73430371e-02] [ 1.66975629e-01 -3.64938805e-01 -7.73430371e-02] [-3.99534091e-01 3.78642661e-02 -7.73430371e-02] [ 2.32558462e-01 3.27074539e-01 -7.73430371e-02] [ 3.99534091e-01 3.78642661e-02 -7.73430371e-02] [-2.32558462e-01 3.27074539e-01 -7.73430371e-02] [-1.66975629e-01 -3.64938805e-01 -7.73430371e-02] [-1.66975629e-01 3.64938805e-01 7.73430371e-02] [ 3.99534091e-01 -3.78642661e-02 7.73430371e-02] [-2.32558462e-01 -3.27074539e-01 7.73430371e-02] [ 3.99534091e-01 3.78642661e-02 -7.73430371e-02] [-2.32558462e-01 3.27074539e-01 -7.73430371e-02] [-1.66975629e-01 -3.64938805e-01 -7.73430371e-02] [-1.66975629e-01 3.64938805e-01 7.73430371e-02] [ 3.99534091e-01 -3.78642661e-02 7.73430371e-02] [-2.32558462e-01 -3.27074539e-01 7.73430371e-02] [ 3.99534091e-01 3.78642661e-02 -7.73430371e-02] [-2.32558462e-01 3.27074539e-01 -7.73430371e-02] [-1.66975629e-01 -3.64938805e-01 -7.73430371e-02] [-1.66975629e-01 3.64938805e-01 7.73430371e-02] [ 3.99534091e-01 -3.78642661e-02 7.73430371e-02] [-2.32558462e-01 -3.27074539e-01 7.73430371e-02]] stress = [ 1.42375076e-01 1.42375076e-01 -2.99247441e-02 2.81525242e-32 -4.88484789e-32 -6.62100485e-17] energy per atom = -4.609231137024565 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0