element(s): ['C'] AFLOW prototype label: A_cF240_202_h2i Parameter names: ['a', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.9028', '0.54695135', '0.26622863', '0.59565647', '0.79644753', '0.57883118', '0.67452263', '0.34523288', '0.048719901'] model name: Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C'] representative atom coordinates = [[0. 0.04695135 0.76622863] [0.59565647 0.79644753 0.57883118] [0.67452263 0.34523288 0.0487199 ]] spacegroup = 202 cell = [[14.9028, 0, 0], [0, 14.9028, 0], [0, 0, 14.9028]] ========================================= Step Time Energy fmax BFGS: 0 14:13:54 -1629.764945 1.6831 BFGS: 1 14:13:55 -1633.772192 0.3944 BFGS: 2 14:13:56 -1633.976311 0.1962 BFGS: 3 14:13:56 -1634.082931 0.1645 BFGS: 4 14:13:57 -1634.219516 0.2404 BFGS: 5 14:13:57 -1634.264652 0.1087 BFGS: 6 14:13:58 -1634.277149 0.0865 BFGS: 7 14:13:59 -1634.279670 0.0873 BFGS: 8 14:14:00 -1634.280795 0.0886 BFGS: 9 14:14:01 -1634.281802 0.0900 BFGS: 10 14:14:02 -1634.282796 0.0910 BFGS: 11 14:14:03 -1634.285509 0.0926 BFGS: 12 14:14:03 -1634.292167 0.0950 BFGS: 13 14:14:04 -1634.300472 0.0995 BFGS: 14 14:14:05 -1634.309679 0.1157 BFGS: 15 14:14:06 -1634.319586 0.1278 BFGS: 16 14:14:06 -1634.330004 0.1373 BFGS: 17 14:14:07 -1634.340803 0.1452 BFGS: 18 14:14:08 -1634.351895 0.1520 BFGS: 19 14:14:08 -1634.363220 0.1579 BFGS: 20 14:14:09 -1634.374731 0.1632 BFGS: 21 14:14:10 -1634.386397 0.1679 BFGS: 22 14:14:11 -1634.398193 0.1723 BFGS: 23 14:14:12 -1634.410097 0.1764 BFGS: 24 14:14:12 -1634.422095 0.1802 BFGS: 25 14:14:13 -1634.434173 0.1837 BFGS: 26 14:14:15 -1634.446320 0.1871 BFGS: 27 14:14:17 -1634.458528 0.1903 BFGS: 28 14:14:18 -1634.470787 0.1934 BFGS: 29 14:14:20 -1634.483091 0.1964 BFGS: 30 14:14:23 -1634.495433 0.1993 BFGS: 31 14:14:25 -1634.507807 0.2022 BFGS: 32 14:14:26 -1634.520208 0.2049 BFGS: 33 14:14:27 -1634.532631 0.2076 BFGS: 34 14:14:29 -1634.545069 0.2103 BFGS: 35 14:14:30 -1634.557519 0.2130 BFGS: 36 14:14:31 -1634.569972 0.2156 BFGS: 37 14:14:34 -1634.582382 0.2183 BFGS: 38 14:14:37 -1634.594684 0.2213 BFGS: 39 14:14:40 -1634.606784 0.2245 BFGS: 40 14:14:44 -1634.618541 0.2283 BFGS: 41 14:14:46 -1634.629708 0.2330 BFGS: 42 14:14:47 -1634.639906 0.2390 BFGS: 43 14:14:48 -1634.653024 0.2372 BFGS: 44 14:14:50 -1634.665185 0.2387 BFGS: 45 14:14:52 -1634.677521 0.2400 BFGS: 46 14:14:53 -1634.689986 0.2412 BFGS: 47 14:14:54 -1634.702550 0.2423 BFGS: 48 14:14:56 -1634.715190 0.2434 BFGS: 49 14:14:57 -1634.727887 0.2444 BFGS: 50 14:14:59 -1634.740626 0.2454 BFGS: 51 14:15:01 -1634.753395 0.2463 BFGS: 52 14:15:02 -1634.766181 0.2472 BFGS: 53 14:15:04 -1634.778971 0.2482 BFGS: 54 14:15:06 -1634.791775 0.2491 BFGS: 55 14:15:08 -1634.804600 0.2500 BFGS: 56 14:15:09 -1634.817453 0.2509 BFGS: 57 14:15:10 -1634.830341 0.2517 BFGS: 58 14:15:12 -1634.843270 0.2526 BFGS: 59 14:15:14 -1634.856244 0.2534 BFGS: 60 14:15:16 -1634.869270 0.2541 BFGS: 61 14:15:18 -1634.882349 0.2548 BFGS: 62 14:15:19 -1634.895487 0.2555 BFGS: 63 14:15:22 -1634.908686 0.2561 BFGS: 64 14:15:23 -1634.921947 0.2567 BFGS: 65 14:15:25 -1634.935273 0.2573 BFGS: 66 14:15:26 -1634.948665 0.2578 BFGS: 67 14:15:28 -1634.962122 0.2583 BFGS: 68 14:15:29 -1634.975646 0.2587 BFGS: 69 14:15:31 -1634.989235 0.2591 BFGS: 70 14:15:32 -1635.002889 0.2595 BFGS: 71 14:15:33 -1635.016608 0.2598 BFGS: 72 14:15:35 -1635.030390 0.2601 BFGS: 73 14:15:36 -1635.044234 0.2604 BFGS: 74 14:15:38 -1635.058139 0.2606 BFGS: 75 14:15:40 -1635.072103 0.2608 BFGS: 76 14:15:42 -1635.086124 0.2610 BFGS: 77 14:15:44 -1635.100200 0.2611 BFGS: 78 14:15:48 -1635.114331 0.2612 BFGS: 79 14:15:49 -1635.128514 0.2613 BFGS: 80 14:15:50 -1635.142748 0.2614 BFGS: 81 14:15:52 -1635.157031 0.2615 BFGS: 82 14:15:53 -1635.171361 0.2615 BFGS: 83 14:15:55 -1635.185737 0.2615 BFGS: 84 14:15:56 -1635.200157 0.2615 BFGS: 85 14:15:58 -1635.214619 0.2615 BFGS: 86 14:15:59 -1635.229123 0.2614 BFGS: 87 14:16:00 -1635.243667 0.2614 BFGS: 88 14:16:02 -1635.258249 0.2613 BFGS: 89 14:16:03 -1635.272868 0.2612 BFGS: 90 14:16:05 -1635.287523 0.2612 BFGS: 91 14:16:06 -1635.302212 0.2610 BFGS: 92 14:16:08 -1635.316935 0.2609 BFGS: 93 14:16:09 -1635.331691 0.2608 BFGS: 94 14:16:11 -1635.346477 0.2607 BFGS: 95 14:16:13 -1635.361295 0.2605 BFGS: 96 14:16:15 -1635.376141 0.2604 BFGS: 97 14:16:16 -1635.391016 0.2602 BFGS: 98 14:16:17 -1635.405919 0.2601 BFGS: 99 14:16:19 -1635.420849 0.2599 BFGS: 100 14:16:20 -1635.435805 0.2597 BFGS: 101 14:16:22 -1635.450787 0.2595 BFGS: 102 14:16:23 -1635.465793 0.2593 BFGS: 103 14:16:25 -1635.480824 0.2591 BFGS: 104 14:16:27 -1635.495877 0.2589 BFGS: 105 14:16:29 -1635.510954 0.2587 BFGS: 106 14:16:31 -1635.526054 0.2585 BFGS: 107 14:16:32 -1635.541175 0.2583 BFGS: 108 14:16:34 -1635.556317 0.2581 BFGS: 109 14:16:36 -1635.571481 0.2578 BFGS: 110 14:16:38 -1635.586665 0.2576 BFGS: 111 14:16:40 -1635.601869 0.2574 BFGS: 112 14:16:41 -1635.617092 0.2572 BFGS: 113 14:16:43 -1635.632335 0.2569 BFGS: 114 14:16:44 -1635.647597 0.2567 BFGS: 115 14:16:46 -1635.662877 0.2565 BFGS: 116 14:16:47 -1635.678176 0.2562 BFGS: 117 14:16:49 -1635.693493 0.2560 BFGS: 118 14:16:50 -1635.708827 0.2557 BFGS: 119 14:16:51 -1635.724179 0.2555 BFGS: 120 14:16:52 -1635.739548 0.2552 BFGS: 121 14:16:54 -1635.754934 0.2550 BFGS: 122 14:16:55 -1635.770337 0.2548 BFGS: 123 14:16:56 -1635.785756 0.2545 BFGS: 124 14:16:57 -1635.801191 0.2543 BFGS: 125 14:16:58 -1635.816643 0.2540 BFGS: 126 14:17:00 -1635.832110 0.2538 BFGS: 127 14:17:01 -1635.847593 0.2535 BFGS: 128 14:17:02 -1635.863092 0.2533 BFGS: 129 14:17:04 -1635.878606 0.2530 BFGS: 130 14:17:06 -1635.894135 0.2528 BFGS: 131 14:17:09 -1635.909679 0.2525 BFGS: 132 14:17:11 -1635.925239 0.2522 BFGS: 133 14:17:13 -1635.940813 0.2520 BFGS: 134 14:17:14 -1635.956402 0.2517 BFGS: 135 14:17:16 -1635.972005 0.2515 BFGS: 136 14:17:17 -1635.987623 0.2512 BFGS: 137 14:17:19 -1636.003255 0.2510 BFGS: 138 14:17:20 -1636.018902 0.2507 BFGS: 139 14:17:22 -1636.034562 0.2505 BFGS: 140 14:17:23 -1636.050237 0.2502 BFGS: 141 14:17:24 -1636.065926 0.2500 BFGS: 142 14:17:25 -1636.081629 0.2497 BFGS: 143 14:17:26 -1636.097345 0.2495 BFGS: 144 14:17:27 -1636.113075 0.2492 BFGS: 145 14:17:28 -1636.128819 0.2490 BFGS: 146 14:17:30 -1636.144577 0.2487 BFGS: 147 14:17:31 -1636.160348 0.2485 BFGS: 148 14:17:33 -1636.176133 0.2482 BFGS: 149 14:17:34 -1636.191931 0.2480 BFGS: 150 14:17:37 -1636.207742 0.2477 BFGS: 151 14:17:38 -1636.223566 0.2475 BFGS: 152 14:17:40 -1636.239404 0.2472 BFGS: 153 14:17:41 -1636.255255 0.2470 BFGS: 154 14:17:42 -1636.271120 0.2467 BFGS: 155 14:17:45 -1636.286997 0.2465 BFGS: 156 14:17:46 -1636.302888 0.2463 BFGS: 157 14:17:48 -1636.318791 0.2460 BFGS: 158 14:17:50 -1636.334707 0.2458 BFGS: 159 14:17:51 -1636.350637 0.2455 BFGS: 160 14:17:52 -1636.366579 0.2453 BFGS: 161 14:17:53 -1636.382534 0.2450 BFGS: 162 14:17:56 -1636.398502 0.2448 BFGS: 163 14:17:57 -1636.414483 0.2446 BFGS: 164 14:17:59 -1636.430477 0.2443 BFGS: 165 14:18:00 -1636.446483 0.2441 BFGS: 166 14:18:01 -1636.462502 0.2438 BFGS: 167 14:18:03 -1636.478534 0.2436 BFGS: 168 14:18:03 -1636.494578 0.2434 BFGS: 169 14:18:05 -1636.510635 0.2431 BFGS: 170 14:18:06 -1636.526704 0.2429 BFGS: 171 14:18:08 -1636.542787 0.2427 BFGS: 172 14:18:09 -1636.558881 0.2424 BFGS: 173 14:18:11 -1636.574989 0.2422 BFGS: 174 14:18:13 -1636.591108 0.2420 BFGS: 175 14:18:15 -1636.607241 0.2417 BFGS: 176 14:18:17 -1636.623386 0.2415 BFGS: 177 14:18:19 -1636.639543 0.2413 BFGS: 178 14:18:20 -1636.655713 0.2410 BFGS: 179 14:18:21 -1636.671895 0.2408 BFGS: 180 14:18:23 -1636.688089 0.2406 BFGS: 181 14:18:24 -1636.704296 0.2404 BFGS: 182 14:18:25 -1636.720516 0.2401 BFGS: 183 14:18:26 -1636.736747 0.2399 BFGS: 184 14:18:28 -1636.752992 0.2397 BFGS: 185 14:18:29 -1636.769248 0.2395 BFGS: 186 14:18:31 -1636.785517 0.2392 BFGS: 187 14:18:32 -1636.801798 0.2390 BFGS: 188 14:18:34 -1636.818092 0.2388 BFGS: 189 14:18:35 -1636.834397 0.2386 BFGS: 190 14:18:36 -1636.850715 0.2383 BFGS: 191 14:18:38 -1636.867046 0.2381 BFGS: 192 14:18:40 -1636.883389 0.2379 BFGS: 193 14:18:41 -1636.899744 0.2377 BFGS: 194 14:18:43 -1636.916111 0.2375 BFGS: 195 14:18:45 -1636.932491 0.2372 BFGS: 196 14:18:47 -1636.948883 0.2370 BFGS: 197 14:18:48 -1636.965287 0.2368 BFGS: 198 14:18:50 -1636.981703 0.2366 BFGS: 199 14:18:51 -1636.998132 0.2364 BFGS: 200 14:18:53 -1637.014573 0.2361 BFGS: 201 14:18:54 -1637.031026 0.2359 BFGS: 202 14:18:55 -1637.047492 0.2357 BFGS: 203 14:18:57 -1637.063970 0.2355 BFGS: 204 14:18:59 -1637.080460 0.2353 BFGS: 205 14:19:02 -1637.096962 0.2351 BFGS: 206 14:19:03 -1637.113477 0.2349 BFGS: 207 14:19:05 -1637.130004 0.2347 BFGS: 208 14:19:07 -1637.146543 0.2344 BFGS: 209 14:19:08 -1637.163095 0.2342 BFGS: 210 14:19:10 -1637.179659 0.2340 BFGS: 211 14:19:11 -1637.196235 0.2338 BFGS: 212 14:19:12 -1637.212824 0.2336 BFGS: 213 14:19:14 -1637.229424 0.2334 BFGS: 214 14:19:15 -1637.246038 0.2332 BFGS: 215 14:19:16 -1637.262663 0.2330 BFGS: 216 14:19:17 -1637.279301 0.2328 BFGS: 217 14:19:19 -1637.295951 0.2326 BFGS: 218 14:19:21 -1637.312614 0.2324 BFGS: 219 14:19:23 -1637.329289 0.2321 BFGS: 220 14:19:25 -1637.345977 0.2319 BFGS: 221 14:19:27 -1637.362676 0.2317 BFGS: 222 14:19:28 -1637.379389 0.2315 BFGS: 223 14:19:30 -1637.396113 0.2313 BFGS: 224 14:19:31 -1637.412851 0.2311 BFGS: 225 14:19:33 -1637.429600 0.2309 BFGS: 226 14:19:35 -1637.446363 0.2307 BFGS: 227 14:19:37 -1637.463137 0.2305 BFGS: 228 14:19:38 -1637.479924 0.2303 BFGS: 229 14:19:40 -1637.496724 0.2301 BFGS: 230 14:19:43 -1637.513537 0.2299 BFGS: 231 14:19:44 -1637.530361 0.2297 BFGS: 232 14:19:45 -1637.547199 0.2295 BFGS: 233 14:19:47 -1637.564049 0.2293 BFGS: 234 14:19:48 -1637.580912 0.2291 BFGS: 235 14:19:50 -1637.597788 0.2289 BFGS: 236 14:19:51 -1637.614676 0.2287 BFGS: 237 14:19:52 -1637.631577 0.2285 BFGS: 238 14:19:54 -1637.648490 0.2283 BFGS: 239 14:19:56 -1637.665417 0.2281 BFGS: 240 14:19:57 -1637.682356 0.2279 BFGS: 241 14:19:59 -1637.699308 0.2277 BFGS: 242 14:20:00 -1637.716273 0.2275 BFGS: 243 14:20:01 -1637.733251 0.2273 BFGS: 244 14:20:02 -1637.750242 0.2271 BFGS: 245 14:20:03 -1637.767246 0.2269 BFGS: 246 14:20:04 -1637.784263 0.2267 BFGS: 247 14:20:06 -1637.801293 0.2265 BFGS: 248 14:20:07 -1637.818336 0.2263 BFGS: 249 14:20:09 -1637.835392 0.2261 BFGS: 250 14:20:10 -1637.852461 0.2259 BFGS: 251 14:20:12 -1637.869543 0.2257 BFGS: 252 14:20:13 -1637.886639 0.2255 BFGS: 253 14:20:14 -1637.903748 0.2253 BFGS: 254 14:20:15 -1637.920870 0.2252 BFGS: 255 14:20:16 -1637.938006 0.2250 BFGS: 256 14:20:17 -1637.955154 0.2248 BFGS: 257 14:20:18 -1637.972317 0.2246 BFGS: 258 14:20:19 -1637.989492 0.2244 BFGS: 259 14:20:20 -1638.006682 0.2242 BFGS: 260 14:20:21 -1638.023885 0.2240 BFGS: 261 14:20:22 -1638.041101 0.2238 BFGS: 262 14:20:23 -1638.058331 0.2236 BFGS: 263 14:20:24 -1638.075575 0.2234 BFGS: 264 14:20:26 -1638.092833 0.2232 BFGS: 265 14:20:27 -1638.110104 0.2230 BFGS: 266 14:20:29 -1638.127389 0.2228 BFGS: 267 14:20:30 -1638.144688 0.2226 BFGS: 268 14:20:31 -1638.162001 0.2224 BFGS: 269 14:20:32 -1638.179328 0.2222 BFGS: 270 14:20:34 -1638.196670 0.2220 BFGS: 271 14:20:35 -1638.214025 0.2219 BFGS: 272 14:20:36 -1638.231395 0.2217 BFGS: 273 14:20:37 -1638.248778 0.2215 BFGS: 274 14:20:39 -1638.266176 0.2213 BFGS: 275 14:20:41 -1638.283589 0.2211 BFGS: 276 14:20:42 -1638.301016 0.2209 BFGS: 277 14:20:43 -1638.318457 0.2207 BFGS: 278 14:20:45 -1638.335913 0.2205 BFGS: 279 14:20:46 -1638.353384 0.2203 BFGS: 280 14:20:48 -1638.370869 0.2201 BFGS: 281 14:20:49 -1638.388369 0.2199 BFGS: 282 14:20:51 -1638.405884 0.2197 BFGS: 283 14:20:52 -1638.423413 0.2195 BFGS: 284 14:20:53 -1638.440958 0.2193 BFGS: 285 14:20:54 -1638.458518 0.2191 BFGS: 286 14:20:56 -1638.476093 0.2190 BFGS: 287 14:20:57 -1638.493683 0.2188 BFGS: 288 14:20:58 -1638.511288 0.2186 BFGS: 289 14:21:00 -1638.528909 0.2184 BFGS: 290 14:21:01 -1638.546545 0.2182 BFGS: 291 14:21:02 -1638.564197 0.2180 BFGS: 292 14:21:04 -1638.581864 0.2178 BFGS: 293 14:21:05 -1638.599547 0.2176 BFGS: 294 14:21:07 -1638.617245 0.2174 BFGS: 295 14:21:08 -1638.634960 0.2172 BFGS: 296 14:21:09 -1638.652690 0.2170 BFGS: 297 14:21:10 -1638.670436 0.2168 BFGS: 298 14:21:11 -1638.688199 0.2166 BFGS: 299 14:21:13 -1638.705977 0.2164 BFGS: 300 14:21:14 -1638.723772 0.2162 BFGS: 301 14:21:15 -1638.741583 0.2160 BFGS: 302 14:21:17 -1638.759411 0.2158 BFGS: 303 14:21:18 -1638.777255 0.2156 BFGS: 304 14:21:19 -1638.795116 0.2154 BFGS: 305 14:21:21 -1638.812993 0.2152 BFGS: 306 14:21:23 -1638.830888 0.2150 BFGS: 307 14:21:23 -1638.848799 0.2149 BFGS: 308 14:21:25 -1638.866727 0.2147 BFGS: 309 14:21:25 -1638.884672 0.2145 BFGS: 310 14:21:26 -1638.902635 0.2143 BFGS: 311 14:21:28 -1638.920615 0.2141 BFGS: 312 14:21:28 -1638.938612 0.2139 BFGS: 313 14:21:30 -1638.956627 0.2137 BFGS: 314 14:21:33 -1638.974660 0.2135 BFGS: 315 14:21:34 -1638.992710 0.2133 BFGS: 316 14:21:35 -1639.010778 0.2131 BFGS: 317 14:21:36 -1639.028864 0.2129 BFGS: 318 14:21:37 -1639.046968 0.2127 BFGS: 319 14:21:39 -1639.065091 0.2125 BFGS: 320 14:21:40 -1639.083231 0.2123 BFGS: 321 14:21:41 -1639.101391 0.2121 BFGS: 322 14:21:42 -1639.119568 0.2119 BFGS: 323 14:21:43 -1639.137764 0.2117 BFGS: 324 14:21:44 -1639.155979 0.2115 BFGS: 325 14:21:45 -1639.174213 0.2113 BFGS: 326 14:21:47 -1639.192466 0.2111 BFGS: 327 14:21:48 -1639.210738 0.2108 BFGS: 328 14:21:49 -1639.229029 0.2106 BFGS: 329 14:21:50 -1639.247340 0.2104 BFGS: 330 14:21:52 -1639.265670 0.2102 BFGS: 331 14:21:53 -1639.284020 0.2100 BFGS: 332 14:21:54 -1639.302390 0.2098 BFGS: 333 14:21:55 -1639.320779 0.2096 BFGS: 334 14:21:57 -1639.339188 0.2094 BFGS: 335 14:21:59 -1639.357618 0.2092 BFGS: 336 14:22:00 -1639.376068 0.2090 BFGS: 337 14:22:01 -1639.394538 0.2088 BFGS: 338 14:22:03 -1639.413029 0.2086 BFGS: 339 14:22:04 -1639.431540 0.2084 BFGS: 340 14:22:06 -1639.450073 0.2082 BFGS: 341 14:22:06 -1639.468626 0.2080 BFGS: 342 14:22:08 -1639.487200 0.2078 BFGS: 343 14:22:09 -1639.505796 0.2076 BFGS: 344 14:22:10 -1639.524413 0.2073 BFGS: 345 14:22:11 -1639.543051 0.2071 BFGS: 346 14:22:12 -1639.561711 0.2069 BFGS: 347 14:22:13 -1639.580393 0.2067 BFGS: 348 14:22:15 -1639.599097 0.2065 BFGS: 349 14:22:16 -1639.617823 0.2063 BFGS: 350 14:22:16 -1639.636571 0.2061 BFGS: 351 14:22:17 -1639.655342 0.2059 BFGS: 352 14:22:19 -1639.674135 0.2057 BFGS: 353 14:22:20 -1639.692950 0.2054 BFGS: 354 14:22:23 -1639.711789 0.2052 BFGS: 355 14:22:25 -1639.730651 0.2050 BFGS: 356 14:22:26 -1639.749535 0.2048 BFGS: 357 14:22:28 -1639.768444 0.2046 BFGS: 358 14:22:29 -1639.787375 0.2044 BFGS: 359 14:22:30 -1639.806330 0.2042 BFGS: 360 14:22:32 -1639.825309 0.2039 BFGS: 361 14:22:33 -1639.844312 0.2037 BFGS: 362 14:22:35 -1639.863339 0.2035 BFGS: 363 14:22:36 -1639.882390 0.2033 BFGS: 364 14:22:38 -1639.901465 0.2031 BFGS: 365 14:22:39 -1639.920565 0.2029 BFGS: 366 14:22:40 -1639.939690 0.2026 BFGS: 367 14:22:41 -1639.958839 0.2024 BFGS: 368 14:22:42 -1639.978014 0.2022 BFGS: 369 14:22:43 -1639.997214 0.2020 BFGS: 370 14:22:44 -1640.016439 0.2018 BFGS: 371 14:22:45 -1640.035690 0.2016 BFGS: 372 14:22:46 -1640.054966 0.2013 BFGS: 373 14:22:47 -1640.074268 0.2011 BFGS: 374 14:22:49 -1640.093596 0.2009 BFGS: 375 14:22:50 -1640.112951 0.2007 BFGS: 376 14:22:53 -1640.132332 0.2005 BFGS: 377 14:22:54 -1640.151739 0.2002 BFGS: 378 14:22:56 -1640.171173 0.2000 BFGS: 379 14:22:57 -1640.190634 0.1998 BFGS: 380 14:22:59 -1640.210121 0.1996 BFGS: 381 14:23:00 -1640.229636 0.1994 BFGS: 382 14:23:01 -1640.249178 0.1991 BFGS: 383 14:23:03 -1640.268748 0.1989 BFGS: 384 14:23:04 -1640.288346 0.1987 BFGS: 385 14:23:05 -1640.307971 0.1985 BFGS: 386 14:23:07 -1640.327624 0.1983 BFGS: 387 14:23:08 -1640.347306 0.1980 BFGS: 388 14:23:10 -1640.367015 0.1978 BFGS: 389 14:23:11 -1640.386754 0.1976 BFGS: 390 14:23:12 -1640.406521 0.1974 BFGS: 391 14:23:14 -1640.426316 0.1972 BFGS: 392 14:23:15 -1640.446141 0.1969 BFGS: 393 14:23:17 -1640.465995 0.1967 BFGS: 394 14:23:18 -1640.485878 0.1965 BFGS: 395 14:23:19 -1640.505791 0.1963 BFGS: 396 14:23:21 -1640.525733 0.1961 BFGS: 397 14:23:22 -1640.545705 0.1958 BFGS: 398 14:23:23 -1640.565707 0.1956 BFGS: 399 14:23:23 -1640.585739 0.1954 BFGS: 400 14:23:25 -1640.605802 0.1952 BFGS: 401 14:23:26 -1640.625895 0.1950 BFGS: 402 14:23:27 -1640.646018 0.1947 BFGS: 403 14:23:28 -1640.666172 0.1945 BFGS: 404 14:23:29 -1640.686357 0.1943 BFGS: 405 14:23:30 -1640.706573 0.1941 BFGS: 406 14:23:31 -1640.726821 0.1939 BFGS: 407 14:23:32 -1640.747099 0.1936 BFGS: 408 14:23:33 -1640.767410 0.1934 BFGS: 409 14:23:34 -1640.787751 0.1932 BFGS: 410 14:23:35 -1640.808125 0.1930 BFGS: 411 14:23:36 -1640.828530 0.1928 BFGS: 412 14:23:37 -1640.848968 0.1926 BFGS: 413 14:23:39 -1640.869437 0.1923 BFGS: 414 14:23:40 -1640.889939 0.1921 BFGS: 415 14:23:42 -1640.910474 0.1919 BFGS: 416 14:23:43 -1640.931041 0.1917 BFGS: 417 14:23:44 -1640.951640 0.1915 BFGS: 418 14:23:45 -1640.972273 0.1913 BFGS: 419 14:23:46 -1640.992938 0.1911 BFGS: 420 14:23:48 -1641.013637 0.1909 BFGS: 421 14:23:49 -1641.034369 0.1907 BFGS: 422 14:23:51 -1641.055134 0.1904 BFGS: 423 14:23:52 -1641.075932 0.1902 BFGS: 424 14:23:53 -1641.096764 0.1900 BFGS: 425 14:23:54 -1641.117630 0.1898 BFGS: 426 14:23:55 -1641.138529 0.1896 BFGS: 427 14:23:57 -1641.159462 0.1894 BFGS: 428 14:23:58 -1641.180429 0.1892 BFGS: 429 14:24:00 -1641.201429 0.1890 BFGS: 430 14:24:01 -1641.222464 0.1888 BFGS: 431 14:24:02 -1641.243533 0.1886 BFGS: 432 14:24:03 -1641.264636 0.1884 BFGS: 433 14:24:05 -1641.285773 0.1882 BFGS: 434 14:24:06 -1641.306945 0.1880 BFGS: 435 14:24:08 -1641.328151 0.1879 BFGS: 436 14:24:09 -1641.349391 0.1877 BFGS: 437 14:24:10 -1641.370666 0.1875 BFGS: 438 14:24:12 -1641.391975 0.1873 BFGS: 439 14:24:13 -1641.413318 0.1871 BFGS: 440 14:24:14 -1641.434696 0.1869 BFGS: 441 14:24:16 -1641.456109 0.1867 BFGS: 442 14:24:17 -1641.477556 0.1866 BFGS: 443 14:24:19 -1641.499037 0.1864 BFGS: 444 14:24:21 -1641.520553 0.1862 BFGS: 445 14:24:22 -1641.542104 0.1860 BFGS: 446 14:24:23 -1641.563689 0.1859 BFGS: 447 14:24:24 -1641.585308 0.1857 BFGS: 448 14:24:25 -1641.606962 0.1855 BFGS: 449 14:24:26 -1641.628650 0.1854 BFGS: 450 14:24:27 -1641.650372 0.1852 BFGS: 451 14:24:28 -1641.672129 0.1851 BFGS: 452 14:24:30 -1641.693919 0.1849 BFGS: 453 14:24:30 -1641.715744 0.1848 BFGS: 454 14:24:32 -1641.737603 0.1846 BFGS: 455 14:24:33 -1641.759495 0.1845 BFGS: 456 14:24:34 -1641.781421 0.1843 BFGS: 457 14:24:36 -1641.803380 0.1842 BFGS: 458 14:24:37 -1641.825373 0.1841 BFGS: 459 14:24:37 -1641.847400 0.1839 BFGS: 460 14:24:39 -1641.869459 0.1838 BFGS: 461 14:24:40 -1641.891551 0.1837 BFGS: 462 14:24:41 -1641.913676 0.1835 BFGS: 463 14:24:42 -1641.935833 0.1834 BFGS: 464 14:24:43 -1641.958022 0.1833 BFGS: 465 14:24:45 -1641.980244 0.1832 BFGS: 466 14:24:46 -1642.002497 0.1831 BFGS: 467 14:24:47 -1642.024781 0.1830 BFGS: 468 14:24:48 -1642.047097 0.1829 BFGS: 469 14:24:50 -1642.069444 0.1828 BFGS: 470 14:24:51 -1642.091821 0.1827 BFGS: 471 14:24:53 -1642.114228 0.1826 BFGS: 472 14:24:54 -1642.136665 0.1826 BFGS: 473 14:24:56 -1642.159132 0.1825 BFGS: 474 14:24:58 -1642.181628 0.1824 BFGS: 475 14:24:59 -1642.204153 0.1823 BFGS: 476 14:25:01 -1642.226705 0.1823 BFGS: 477 14:25:02 -1642.249286 0.1822 BFGS: 478 14:25:04 -1642.271894 0.1822 BFGS: 479 14:25:05 -1642.294528 0.1821 BFGS: 480 14:25:07 -1642.317189 0.1821 BFGS: 481 14:25:08 -1642.339876 0.1821 BFGS: 482 14:25:10 -1642.362588 0.1821 BFGS: 483 14:25:12 -1642.385325 0.1820 BFGS: 484 14:25:13 -1642.408085 0.1820 BFGS: 485 14:25:15 -1642.430869 0.1820 BFGS: 486 14:25:16 -1642.453676 0.1820 BFGS: 487 14:25:17 -1642.476505 0.1820 BFGS: 488 14:25:18 -1642.499355 0.1820 BFGS: 489 14:25:19 -1642.522225 0.1821 BFGS: 490 14:25:20 -1642.545116 0.1821 BFGS: 491 14:25:22 -1642.568025 0.1821 BFGS: 492 14:25:24 -1642.590953 0.1822 BFGS: 493 14:25:25 -1642.613897 0.1822 BFGS: 494 14:25:26 -1642.636859 0.1823 BFGS: 495 14:25:27 -1642.659836 0.1824 BFGS: 496 14:25:28 -1642.682827 0.1825 BFGS: 497 14:25:29 -1642.705832 0.1825 BFGS: 498 14:25:30 -1642.728849 0.1826 BFGS: 499 14:25:31 -1642.751878 0.1827 BFGS: 500 14:25:32 -1642.774918 0.1829 BFGS: 501 14:25:33 -1642.797967 0.1830 BFGS: 502 14:25:35 -1642.821024 0.1831 BFGS: 503 14:25:36 -1642.844095 0.1833 BFGS: 504 14:25:37 -1642.867181 0.1834 BFGS: 505 14:25:38 -1642.890281 0.1836 BFGS: 506 14:25:39 -1642.913395 0.1837 BFGS: 507 14:25:41 -1642.936522 0.1839 BFGS: 508 14:25:42 -1642.959661 0.1840 BFGS: 509 14:25:43 -1642.982810 0.1841 BFGS: 510 14:25:45 -1643.005970 0.1842 BFGS: 511 14:25:47 -1643.029138 0.1843 BFGS: 512 14:25:49 -1643.052314 0.1844 BFGS: 513 14:25:50 -1643.075497 0.1845 BFGS: 514 14:25:52 -1643.098686 0.1846 BFGS: 515 14:25:54 -1643.121879 0.1847 BFGS: 516 14:25:56 -1643.145075 0.1848 BFGS: 517 14:25:57 -1643.168273 0.1849 BFGS: 518 14:25:59 -1643.191473 0.1849 BFGS: 519 14:26:00 -1643.214672 0.1850 BFGS: 520 14:26:02 -1643.237869 0.1850 BFGS: 521 14:26:03 -1643.261063 0.1850 BFGS: 522 14:26:04 -1643.284252 0.1850 BFGS: 523 14:26:05 -1643.307436 0.1850 BFGS: 524 14:26:06 -1643.330611 0.1850 BFGS: 525 14:26:07 -1643.353778 0.1850 BFGS: 526 14:26:09 -1643.376934 0.1850 BFGS: 527 14:26:10 -1643.400078 0.1849 BFGS: 528 14:26:11 -1643.423207 0.1849 BFGS: 529 14:26:12 -1643.446321 0.1848 BFGS: 530 14:26:13 -1643.469418 0.1847 BFGS: 531 14:26:14 -1643.492494 0.1846 BFGS: 532 14:26:16 -1643.515550 0.1845 BFGS: 533 14:26:17 -1643.538583 0.1844 BFGS: 534 14:26:18 -1643.561590 0.1843 BFGS: 535 14:26:19 -1643.584570 0.1841 BFGS: 536 14:26:21 -1643.607521 0.1839 BFGS: 537 14:26:22 -1643.630440 0.1837 BFGS: 538 14:26:23 -1643.653326 0.1835 BFGS: 539 14:26:25 -1643.676176 0.1833 BFGS: 540 14:26:26 -1643.698988 0.1831 BFGS: 541 14:26:27 -1643.721760 0.1828 BFGS: 542 14:26:28 -1643.744488 0.1825 BFGS: 543 14:26:29 -1643.767171 0.1822 BFGS: 544 14:26:30 -1643.789807 0.1819 BFGS: 545 14:26:31 -1643.812391 0.1815 BFGS: 546 14:26:33 -1643.834923 0.1812 BFGS: 547 14:26:34 -1643.857399 0.1808 BFGS: 548 14:26:35 -1643.879816 0.1804 BFGS: 549 14:26:36 -1643.902172 0.1799 BFGS: 550 14:26:37 -1643.924463 0.1795 BFGS: 551 14:26:38 -1643.946688 0.1790 BFGS: 552 14:26:39 -1643.968841 0.1785 BFGS: 553 14:26:40 -1643.990922 0.1779 BFGS: 554 14:26:41 -1644.012926 0.1774 BFGS: 555 14:26:42 -1644.034850 0.1768 BFGS: 556 14:26:43 -1644.056692 0.1762 BFGS: 557 14:26:44 -1644.078446 0.1755 BFGS: 558 14:26:45 -1644.100112 0.1749 BFGS: 559 14:26:46 -1644.121683 0.1742 BFGS: 560 14:26:47 -1644.143158 0.1734 BFGS: 561 14:26:48 -1644.164532 0.1727 BFGS: 562 14:26:49 -1644.185802 0.1719 BFGS: 563 14:26:51 -1644.206964 0.1711 BFGS: 564 14:26:52 -1644.228013 0.1702 BFGS: 565 14:26:53 -1644.248947 0.1693 BFGS: 566 14:26:54 -1644.269761 0.1684 BFGS: 567 14:26:55 -1644.290451 0.1674 BFGS: 568 14:26:56 -1644.311012 0.1664 BFGS: 569 14:26:58 -1644.331441 0.1654 BFGS: 570 14:26:59 -1644.351733 0.1643 BFGS: 571 14:27:00 -1644.371883 0.1632 BFGS: 572 14:27:02 -1644.391887 0.1621 BFGS: 573 14:27:03 -1644.411741 0.1609 BFGS: 574 14:27:04 -1644.431440 0.1597 BFGS: 575 14:27:05 -1644.450978 0.1584 BFGS: 576 14:27:07 -1644.470351 0.1571 BFGS: 577 14:27:07 -1644.489554 0.1558 BFGS: 578 14:27:09 -1644.508582 0.1544 BFGS: 579 14:27:10 -1644.527429 0.1530 BFGS: 580 14:27:11 -1644.546090 0.1515 BFGS: 581 14:27:12 -1644.564561 0.1500 BFGS: 582 14:27:13 -1644.582834 0.1484 BFGS: 583 14:27:15 -1644.600905 0.1468 BFGS: 584 14:27:16 -1644.618768 0.1451 BFGS: 585 14:27:17 -1644.636417 0.1434 BFGS: 586 14:27:19 -1644.653847 0.1416 BFGS: 587 14:27:20 -1644.671050 0.1398 BFGS: 588 14:27:22 -1644.688021 0.1379 BFGS: 589 14:27:23 -1644.704753 0.1360 BFGS: 590 14:27:25 -1644.721241 0.1340 BFGS: 591 14:27:27 -1644.737477 0.1320 BFGS: 592 14:27:28 -1644.753455 0.1299 BFGS: 593 14:27:29 -1644.769167 0.1278 BFGS: 594 14:27:30 -1644.784608 0.1256 BFGS: 595 14:27:31 -1644.799769 0.1233 BFGS: 596 14:27:33 -1644.814643 0.1210 BFGS: 597 14:27:34 -1644.829224 0.1186 BFGS: 598 14:27:36 -1644.843503 0.1162 BFGS: 599 14:27:37 -1644.857473 0.1136 BFGS: 600 14:27:39 -1644.871125 0.1111 BFGS: 601 14:27:40 -1644.884452 0.1084 BFGS: 602 14:27:42 -1644.897445 0.1057 BFGS: 603 14:27:44 -1644.910096 0.1030 BFGS: 604 14:27:45 -1644.922397 0.1001 BFGS: 605 14:27:46 -1644.934337 0.0972 BFGS: 606 14:27:47 -1644.945908 0.0942 BFGS: 607 14:27:49 -1644.957102 0.0911 BFGS: 608 14:27:51 -1644.967907 0.0880 BFGS: 609 14:27:52 -1644.978315 0.0848 BFGS: 610 14:27:53 -1644.988314 0.0814 BFGS: 611 14:27:55 -1644.997895 0.0781 BFGS: 612 14:27:56 -1645.007047 0.0746 BFGS: 613 14:27:57 -1645.015759 0.0710 BFGS: 614 14:27:58 -1645.024018 0.0673 BFGS: 615 14:27:59 -1645.031813 0.0636 BFGS: 616 14:28:01 -1645.039132 0.0597 BFGS: 617 14:28:02 -1645.045961 0.0558 BFGS: 618 14:28:04 -1645.052287 0.0517 BFGS: 619 14:28:05 -1645.058094 0.0475 BFGS: 620 14:28:06 -1645.063369 0.0432 BFGS: 621 14:28:07 -1645.068093 0.0387 BFGS: 622 14:28:08 -1645.072250 0.0341 BFGS: 623 14:28:09 -1645.075820 0.0293 BFGS: 624 14:28:10 -1645.078780 0.0243 BFGS: 625 14:28:11 -1645.081106 0.0191 BFGS: 626 14:28:12 -1645.082766 0.0153 BFGS: 627 14:28:14 -1645.083720 0.0113 BFGS: 628 14:28:15 -1645.083958 0.0081 BFGS: 629 14:28:15 -1645.084062 0.0062 BFGS: 630 14:28:17 -1645.084285 0.0017 BFGS: 631 14:28:18 -1645.084339 0.0009 BFGS: 632 14:28:19 -1645.084349 0.0007 BFGS: 633 14:28:20 -1645.084349 0.0006 BFGS: 634 14:28:21 -1645.084350 0.0005 BFGS: 635 14:28:22 -1645.084351 0.0003 BFGS: 636 14:28:23 -1645.084351 0.0001 BFGS: 637 14:28:23 -1645.084351 0.0000 BFGS: 638 14:28:24 -1645.084351 0.0000 BFGS: 639 14:28:25 -1645.084351 0.0000 BFGS: 640 14:28:26 -1645.084351 0.0000 BFGS: 641 14:28:26 -1645.084351 0.0000 BFGS: 642 14:28:27 -1645.084351 0.0000 BFGS: 643 14:28:27 -1645.084351 0.0000 BFGS: 644 14:28:28 -1645.084351 0.0000 BFGS: 645 14:28:29 -1645.084351 0.0000 Minimization converged after 645 steps. Maximum force component: 7.586496856652289e-09 eV/Angstrom Maximum stress component: 3.41210270683541e-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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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 = [[1.50274250e-35 5.16592489e-02 7.34867272e-01] [2.46930135e-35 9.48340751e-01 7.34867272e-01] [0.00000000e+00 5.16592489e-02 2.65132728e-01] [0.00000000e+00 9.48340751e-01 2.65132728e-01] [7.34867272e-01 1.00000000e+00 5.16592489e-02] [7.34867272e-01 1.00000000e+00 9.48340751e-01] [2.65132728e-01 1.00000000e+00 5.16592489e-02] [2.65132728e-01 1.00000000e+00 9.48340751e-01] [5.16592489e-02 7.34867272e-01 1.14635797e-35] [9.48340751e-01 7.34867272e-01 2.52955411e-35] [5.16592489e-02 2.65132728e-01 0.00000000e+00] [9.48340751e-01 2.65132728e-01 0.00000000e+00] [6.47498951e-35 5.51659249e-01 2.34867272e-01] 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6.93132281e-09 -4.55533244e-09 0.00000000e+00] [-6.93132281e-09 4.55533244e-09 0.00000000e+00] [ 6.93132281e-09 4.55533244e-09 0.00000000e+00] [-7.98822343e-48 -6.93132281e-09 -4.55533244e-09] [ 7.98822343e-48 6.93132281e-09 -4.55533244e-09] [-7.98822343e-48 -6.93132281e-09 4.55533244e-09] [ 7.98822343e-48 6.93132281e-09 4.55533244e-09] [-4.55533244e-09 6.87098191e-48 -6.93132281e-09] [-4.55533244e-09 6.87098191e-48 6.93132281e-09] [ 4.55533244e-09 -6.87098191e-48 -6.93132281e-09] [ 4.55533244e-09 -6.87098191e-48 6.93132281e-09] [-6.93132281e-09 -4.55533244e-09 0.00000000e+00] [ 6.93132281e-09 -4.55533244e-09 0.00000000e+00] [-6.93132281e-09 4.55533244e-09 0.00000000e+00] [ 6.93132281e-09 4.55533244e-09 0.00000000e+00] [-7.98822343e-48 -6.93132281e-09 -4.55533244e-09] [ 7.98822343e-48 6.93132281e-09 -4.55533244e-09] [-7.98822343e-48 -6.93132281e-09 4.55533244e-09] [ 7.98822343e-48 6.93132281e-09 4.55533244e-09] [-4.55533244e-09 6.87098191e-48 -6.93132281e-09] [-4.55533244e-09 6.87098191e-48 6.93132281e-09] [ 4.55533244e-09 -6.87098191e-48 -6.93132281e-09] [ 4.55533244e-09 -6.87098191e-48 6.93132281e-09] [-6.93132281e-09 -4.55533244e-09 0.00000000e+00] [ 6.93132281e-09 -4.55533244e-09 0.00000000e+00] [-6.93132281e-09 4.55533244e-09 0.00000000e+00] [ 6.93132281e-09 4.55533244e-09 0.00000000e+00] [-7.58649686e-09 2.50533165e-09 -1.80997566e-09] [ 7.58649686e-09 -2.50533165e-09 -1.80997566e-09] [ 7.58649686e-09 2.50533165e-09 1.80997566e-09] [-7.58649686e-09 -2.50533165e-09 1.80997566e-09] [-1.80997566e-09 -7.58649686e-09 2.50533165e-09] [-1.80997566e-09 7.58649686e-09 -2.50533165e-09] [ 1.80997566e-09 7.58649686e-09 2.50533165e-09] [ 1.80997566e-09 -7.58649686e-09 -2.50533165e-09] [ 2.50533165e-09 -1.80997566e-09 -7.58649686e-09] [-2.50533165e-09 -1.80997566e-09 7.58649686e-09] [ 2.50533165e-09 1.80997566e-09 7.58649686e-09] [-2.50533165e-09 1.80997566e-09 -7.58649686e-09] [-7.58649686e-09 2.50533165e-09 -1.80997566e-09] [ 7.58649686e-09 -2.50533165e-09 -1.80997566e-09] [ 7.58649686e-09 2.50533165e-09 1.80997566e-09] [-7.58649686e-09 -2.50533165e-09 1.80997566e-09] [-1.80997566e-09 -7.58649686e-09 2.50533165e-09] [-1.80997566e-09 7.58649686e-09 -2.50533165e-09] [ 1.80997566e-09 7.58649686e-09 2.50533165e-09] [ 1.80997566e-09 -7.58649686e-09 -2.50533165e-09] [ 2.50533165e-09 -1.80997566e-09 -7.58649686e-09] [-2.50533165e-09 -1.80997566e-09 7.58649686e-09] [ 2.50533165e-09 1.80997566e-09 7.58649686e-09] [-2.50533165e-09 1.80997566e-09 -7.58649686e-09] [-7.58649686e-09 2.50533165e-09 -1.80997566e-09] [ 7.58649686e-09 -2.50533165e-09 -1.80997566e-09] [ 7.58649686e-09 2.50533165e-09 1.80997566e-09] [-7.58649686e-09 -2.50533165e-09 1.80997566e-09] [-1.80997566e-09 -7.58649686e-09 2.50533165e-09] [-1.80997566e-09 7.58649686e-09 -2.50533165e-09] [ 1.80997566e-09 7.58649686e-09 2.50533165e-09] [ 1.80997566e-09 -7.58649686e-09 -2.50533165e-09] [ 2.50533165e-09 -1.80997566e-09 -7.58649686e-09] [-2.50533165e-09 -1.80997566e-09 7.58649686e-09] [ 2.50533165e-09 1.80997566e-09 7.58649686e-09] [-2.50533165e-09 1.80997566e-09 -7.58649686e-09] [-7.58649686e-09 2.50533165e-09 -1.80997566e-09] [ 7.58649686e-09 -2.50533165e-09 -1.80997566e-09] [ 7.58649686e-09 2.50533165e-09 1.80997566e-09] [-7.58649686e-09 -2.50533165e-09 1.80997566e-09] [-1.80997566e-09 -7.58649686e-09 2.50533165e-09] [-1.80997566e-09 7.58649686e-09 -2.50533165e-09] [ 1.80997566e-09 7.58649686e-09 2.50533165e-09] [ 1.80997566e-09 -7.58649686e-09 -2.50533165e-09] [ 2.50533165e-09 -1.80997566e-09 -7.58649686e-09] [-2.50533165e-09 -1.80997566e-09 7.58649686e-09] [ 2.50533165e-09 1.80997566e-09 7.58649686e-09] [-2.50533165e-09 1.80997566e-09 -7.58649686e-09] [ 7.58649686e-09 -2.50533165e-09 1.80997566e-09] [-7.58649686e-09 2.50533165e-09 1.80997566e-09] [-7.58649686e-09 -2.50533165e-09 -1.80997566e-09] [ 7.58649686e-09 2.50533165e-09 -1.80997566e-09] [ 1.80997566e-09 7.58649686e-09 -2.50533165e-09] [ 1.80997566e-09 -7.58649686e-09 2.50533165e-09] [-1.80997566e-09 -7.58649686e-09 -2.50533165e-09] [-1.80997566e-09 7.58649686e-09 2.50533165e-09] [-2.50533165e-09 1.80997566e-09 7.58649686e-09] [ 2.50533165e-09 1.80997566e-09 -7.58649686e-09] [-2.50533165e-09 -1.80997566e-09 -7.58649686e-09] [ 2.50533165e-09 -1.80997566e-09 7.58649686e-09] [ 7.58649686e-09 -2.50533165e-09 1.80997566e-09] [-7.58649686e-09 2.50533165e-09 1.80997566e-09] [-7.58649686e-09 -2.50533165e-09 -1.80997566e-09] [ 7.58649686e-09 2.50533165e-09 -1.80997566e-09] [ 1.80997566e-09 7.58649686e-09 -2.50533165e-09] [ 1.80997566e-09 -7.58649686e-09 2.50533165e-09] [-1.80997566e-09 -7.58649686e-09 -2.50533165e-09] [-1.80997566e-09 7.58649686e-09 2.50533165e-09] [-2.50533165e-09 1.80997566e-09 7.58649686e-09] [ 2.50533165e-09 1.80997566e-09 -7.58649686e-09] [-2.50533165e-09 -1.80997566e-09 -7.58649686e-09] [ 2.50533165e-09 -1.80997566e-09 7.58649686e-09] [ 7.58649686e-09 -2.50533165e-09 1.80997566e-09] [-7.58649686e-09 2.50533165e-09 1.80997566e-09] [-7.58649686e-09 -2.50533165e-09 -1.80997566e-09] [ 7.58649686e-09 2.50533165e-09 -1.80997566e-09] [ 1.80997566e-09 7.58649686e-09 -2.50533165e-09] [ 1.80997566e-09 -7.58649686e-09 2.50533165e-09] [-1.80997566e-09 -7.58649686e-09 -2.50533165e-09] [-1.80997566e-09 7.58649686e-09 2.50533165e-09] [-2.50533165e-09 1.80997566e-09 7.58649686e-09] [ 2.50533165e-09 1.80997566e-09 -7.58649686e-09] [-2.50533165e-09 -1.80997566e-09 -7.58649686e-09] [ 2.50533165e-09 -1.80997566e-09 7.58649686e-09] [ 7.58649686e-09 -2.50533165e-09 1.80997566e-09] [-7.58649686e-09 2.50533165e-09 1.80997566e-09] [-7.58649686e-09 -2.50533165e-09 -1.80997566e-09] [ 7.58649686e-09 2.50533165e-09 -1.80997566e-09] [ 1.80997566e-09 7.58649686e-09 -2.50533165e-09] [ 1.80997566e-09 -7.58649686e-09 2.50533165e-09] [-1.80997566e-09 -7.58649686e-09 -2.50533165e-09] [-1.80997566e-09 7.58649686e-09 2.50533165e-09] [-2.50533165e-09 1.80997566e-09 7.58649686e-09] [ 2.50533165e-09 1.80997566e-09 -7.58649686e-09] [-2.50533165e-09 -1.80997566e-09 -7.58649686e-09] [ 2.50533165e-09 -1.80997566e-09 7.58649686e-09] [ 4.19206830e-09 -2.97678229e-09 -2.74667288e-09] [-4.19206830e-09 2.97678229e-09 -2.74667288e-09] [-4.19206830e-09 -2.97678229e-09 2.74667288e-09] [ 4.19206830e-09 2.97678229e-09 2.74667288e-09] [-2.74667288e-09 4.19206830e-09 -2.97678229e-09] [-2.74667288e-09 -4.19206830e-09 2.97678229e-09] [ 2.74667288e-09 -4.19206830e-09 -2.97678229e-09] [ 2.74667288e-09 4.19206830e-09 2.97678229e-09] [-2.97678229e-09 -2.74667288e-09 4.19206830e-09] [ 2.97678229e-09 -2.74667288e-09 -4.19206830e-09] [-2.97678229e-09 2.74667288e-09 -4.19206830e-09] [ 2.97678229e-09 2.74667288e-09 4.19206830e-09] [ 4.19206830e-09 -2.97678229e-09 -2.74667288e-09] [-4.19206830e-09 2.97678229e-09 -2.74667288e-09] [-4.19206830e-09 -2.97678229e-09 2.74667288e-09] [ 4.19206830e-09 2.97678229e-09 2.74667288e-09] [-2.74667288e-09 4.19206830e-09 -2.97678229e-09] [-2.74667288e-09 -4.19206830e-09 2.97678229e-09] [ 2.74667288e-09 -4.19206830e-09 -2.97678229e-09] [ 2.74667288e-09 4.19206830e-09 2.97678229e-09] [-2.97678229e-09 -2.74667288e-09 4.19206830e-09] [ 2.97678229e-09 -2.74667288e-09 -4.19206830e-09] [-2.97678229e-09 2.74667288e-09 -4.19206830e-09] [ 2.97678229e-09 2.74667288e-09 4.19206830e-09] [ 4.19206830e-09 -2.97678229e-09 -2.74667288e-09] [-4.19206830e-09 2.97678229e-09 -2.74667288e-09] [-4.19206830e-09 -2.97678229e-09 2.74667288e-09] [ 4.19206830e-09 2.97678229e-09 2.74667288e-09] [-2.74667288e-09 4.19206830e-09 -2.97678229e-09] [-2.74667288e-09 -4.19206830e-09 2.97678229e-09] [ 2.74667288e-09 -4.19206830e-09 -2.97678229e-09] [ 2.74667288e-09 4.19206830e-09 2.97678229e-09] [-2.97678229e-09 -2.74667288e-09 4.19206830e-09] [ 2.97678229e-09 -2.74667288e-09 -4.19206830e-09] [-2.97678229e-09 2.74667288e-09 -4.19206830e-09] [ 2.97678229e-09 2.74667288e-09 4.19206830e-09] [ 4.19206830e-09 -2.97678229e-09 -2.74667288e-09] [-4.19206830e-09 2.97678229e-09 -2.74667288e-09] [-4.19206830e-09 -2.97678229e-09 2.74667288e-09] [ 4.19206830e-09 2.97678229e-09 2.74667288e-09] [-2.74667288e-09 4.19206830e-09 -2.97678229e-09] [-2.74667288e-09 -4.19206830e-09 2.97678229e-09] [ 2.74667288e-09 -4.19206830e-09 -2.97678229e-09] [ 2.74667288e-09 4.19206830e-09 2.97678229e-09] [-2.97678229e-09 -2.74667288e-09 4.19206830e-09] [ 2.97678229e-09 -2.74667288e-09 -4.19206830e-09] [-2.97678229e-09 2.74667288e-09 -4.19206830e-09] [ 2.97678229e-09 2.74667288e-09 4.19206830e-09] [-4.19206830e-09 2.97678229e-09 2.74667288e-09] [ 4.19206830e-09 -2.97678229e-09 2.74667288e-09] [ 4.19206830e-09 2.97678229e-09 -2.74667288e-09] [-4.19206830e-09 -2.97678229e-09 -2.74667288e-09] [ 2.74667288e-09 -4.19206830e-09 2.97678229e-09] [ 2.74667288e-09 4.19206830e-09 -2.97678229e-09] [-2.74667288e-09 4.19206830e-09 2.97678229e-09] [-2.74667288e-09 -4.19206830e-09 -2.97678229e-09] [ 2.97678229e-09 2.74667288e-09 -4.19206830e-09] [-2.97678229e-09 2.74667288e-09 4.19206830e-09] [ 2.97678229e-09 -2.74667288e-09 4.19206830e-09] [-2.97678229e-09 -2.74667288e-09 -4.19206830e-09] [-4.19206830e-09 2.97678229e-09 2.74667288e-09] [ 4.19206830e-09 -2.97678229e-09 2.74667288e-09] [ 4.19206830e-09 2.97678229e-09 -2.74667288e-09] [-4.19206830e-09 -2.97678229e-09 -2.74667288e-09] [ 2.74667288e-09 -4.19206830e-09 2.97678229e-09] [ 2.74667288e-09 4.19206830e-09 -2.97678229e-09] [-2.74667288e-09 4.19206830e-09 2.97678229e-09] [-2.74667288e-09 -4.19206830e-09 -2.97678229e-09] [ 2.97678229e-09 2.74667288e-09 -4.19206830e-09] [-2.97678229e-09 2.74667288e-09 4.19206830e-09] [ 2.97678229e-09 -2.74667288e-09 4.19206830e-09] [-2.97678229e-09 -2.74667288e-09 -4.19206830e-09] [-4.19206830e-09 2.97678229e-09 2.74667288e-09] [ 4.19206830e-09 -2.97678229e-09 2.74667288e-09] [ 4.19206830e-09 2.97678229e-09 -2.74667288e-09] [-4.19206830e-09 -2.97678229e-09 -2.74667288e-09] [ 2.74667288e-09 -4.19206830e-09 2.97678229e-09] [ 2.74667288e-09 4.19206830e-09 -2.97678229e-09] [-2.74667288e-09 4.19206830e-09 2.97678229e-09] [-2.74667288e-09 -4.19206830e-09 -2.97678229e-09] [ 2.97678229e-09 2.74667288e-09 -4.19206830e-09] [-2.97678229e-09 2.74667288e-09 4.19206830e-09] [ 2.97678229e-09 -2.74667288e-09 4.19206830e-09] [-2.97678229e-09 -2.74667288e-09 -4.19206830e-09] [-4.19206830e-09 2.97678229e-09 2.74667288e-09] [ 4.19206830e-09 -2.97678229e-09 2.74667288e-09] [ 4.19206830e-09 2.97678229e-09 -2.74667288e-09] [-4.19206830e-09 -2.97678229e-09 -2.74667288e-09] [ 2.74667288e-09 -4.19206830e-09 2.97678229e-09] [ 2.74667288e-09 4.19206830e-09 -2.97678229e-09] [-2.74667288e-09 4.19206830e-09 2.97678229e-09] [-2.74667288e-09 -4.19206830e-09 -2.97678229e-09] [ 2.97678229e-09 2.74667288e-09 -4.19206830e-09] [-2.97678229e-09 2.74667288e-09 4.19206830e-09] [ 2.97678229e-09 -2.74667288e-09 4.19206830e-09] [-2.97678229e-09 -2.74667288e-09 -4.19206830e-09]] stress = [-3.41210271e-11 -3.41210271e-11 -3.41210271e-11 0.00000000e+00 0.00000000e+00 -3.38941575e-65] energy per atom = -6.854518129822058 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0