element(s): ['H', 'O'] AFLOW prototype label: A2B_oI48_72_cdefg_k Parameter names: ['a', 'b/a', 'c/a', 'x4', 'y5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.0072', '0.5810021', '0.96168448', '0.88169955', '0.72484529', '0.37914289', '0.28069572', '0.83572883'] model name: Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.5 0. 0. ] [0.25 0.25 0.25 ] [0. 0.88169955 0.25 ] [0.27515471 0. 0.25 ] [0.71930428 0.37914289 0.83572883]] spacegroup = 72 cell = [[4.6522, 0, 0], [0, 8.0072, 0], [0, 0, 7.7004]] ========================================= Step Time Energy fmax BFGS: 0 18:17:03 -136.119402 1.9054 BFGS: 1 18:17:03 -136.987398 1.6744 BFGS: 2 18:17:03 -137.697149 1.3419 BFGS: 3 18:17:03 -138.135173 0.9607 BFGS: 4 18:17:04 -138.509714 1.3188 BFGS: 5 18:17:04 -138.771929 1.5879 BFGS: 6 18:17:05 -139.165531 0.5751 BFGS: 7 18:17:06 -139.205654 0.5955 BFGS: 8 18:17:07 -139.246729 0.6218 BFGS: 9 18:17:08 -139.261123 0.6236 BFGS: 10 18:17:10 -139.301879 0.6226 BFGS: 11 18:17:11 -139.337723 0.6216 BFGS: 12 18:17:13 -139.378384 0.6162 BFGS: 13 18:17:14 -139.419196 0.6102 BFGS: 14 18:17:16 -139.460198 0.6035 BFGS: 15 18:17:17 -139.501222 0.5963 BFGS: 16 18:17:18 -139.542112 0.5886 BFGS: 17 18:17:19 -139.582729 0.5805 BFGS: 18 18:17:20 -139.622955 0.5721 BFGS: 19 18:17:21 -139.662683 0.5633 BFGS: 20 18:17:23 -139.701668 0.5491 BFGS: 21 18:17:24 -139.740204 0.5393 BFGS: 22 18:17:26 -139.777831 0.5296 BFGS: 23 18:17:27 -139.815431 0.5149 BFGS: 24 18:17:29 -139.851048 0.5025 BFGS: 25 18:17:30 -139.885476 0.4913 BFGS: 26 18:17:31 -139.918918 0.4805 BFGS: 27 18:17:32 -139.951053 0.4631 BFGS: 28 18:17:34 -139.982855 0.4521 BFGS: 29 18:17:35 -140.014041 0.4420 BFGS: 30 18:17:37 -140.044381 0.4324 BFGS: 31 18:17:38 -140.073794 0.4233 BFGS: 32 18:17:39 -140.102287 0.4146 BFGS: 33 18:17:40 -140.129897 0.4061 BFGS: 34 18:17:42 -140.156669 0.3980 BFGS: 35 18:17:43 -140.182645 0.3901 BFGS: 36 18:17:44 -140.207793 0.3759 BFGS: 37 18:17:46 -140.231946 0.3692 BFGS: 38 18:17:46 -140.255454 0.3625 BFGS: 39 18:17:47 -140.278314 0.3560 BFGS: 40 18:17:48 -140.300538 0.3495 BFGS: 41 18:17:49 -140.322140 0.3433 BFGS: 42 18:17:50 -140.343138 0.3371 BFGS: 43 18:17:51 -140.363548 0.3312 BFGS: 44 18:17:52 -140.383386 0.3253 BFGS: 45 18:17:53 -140.402666 0.3197 BFGS: 46 18:17:55 -140.421495 0.3142 BFGS: 47 18:17:55 -140.439699 0.3089 BFGS: 48 18:17:56 -140.457387 0.3037 BFGS: 49 18:17:58 -140.474571 0.2987 BFGS: 50 18:17:59 -140.491263 0.2938 BFGS: 51 18:17:59 -140.507474 0.2892 BFGS: 52 18:18:01 -140.524103 0.2847 BFGS: 53 18:18:02 -140.541344 0.2843 BFGS: 54 18:18:04 -140.557680 0.2819 BFGS: 55 18:18:05 -140.573365 0.2786 BFGS: 56 18:18:07 -140.588485 0.2750 BFGS: 57 18:18:08 -140.603090 0.2712 BFGS: 58 18:18:10 -140.617215 0.2673 BFGS: 59 18:18:11 -140.631218 0.2635 BFGS: 60 18:18:12 -140.644450 0.2598 BFGS: 61 18:18:14 -140.657277 0.2561 BFGS: 62 18:18:15 -140.669714 0.2526 BFGS: 63 18:18:17 -140.681778 0.2492 BFGS: 64 18:18:18 -140.693145 0.2422 BFGS: 65 18:18:20 -140.703984 0.2387 BFGS: 66 18:18:21 -140.714568 0.2354 BFGS: 67 18:18:23 -140.725203 0.2324 BFGS: 68 18:18:25 -140.735228 0.2296 BFGS: 69 18:18:26 -140.744987 0.2269 BFGS: 70 18:18:29 -140.754492 0.2245 BFGS: 71 18:18:31 -140.763718 0.2222 BFGS: 72 18:18:32 -140.772294 0.2198 BFGS: 73 18:18:33 -140.780500 0.2086 BFGS: 74 18:18:35 -140.788957 0.2058 BFGS: 75 18:18:37 -140.796741 0.2038 BFGS: 76 18:18:39 -140.804296 0.2020 BFGS: 77 18:18:41 -140.811664 0.2007 BFGS: 78 18:18:43 -140.818839 0.1994 BFGS: 79 18:18:45 -140.772785 0.2077 BFGS: 80 18:18:47 -140.781209 0.2097 BFGS: 81 18:18:48 -140.789391 0.2109 BFGS: 82 18:18:49 -140.797367 0.2114 BFGS: 83 18:18:51 -140.805178 0.2118 BFGS: 84 18:18:52 -140.812820 0.2118 BFGS: 85 18:18:53 -140.820320 0.2118 BFGS: 86 18:18:54 -140.827653 0.2113 BFGS: 87 18:18:56 -140.834848 0.2117 BFGS: 88 18:18:56 -140.841892 0.2116 BFGS: 89 18:18:58 -140.848801 0.2114 BFGS: 90 18:18:59 -140.855581 0.2113 BFGS: 91 18:19:01 -140.862234 0.2111 BFGS: 92 18:19:02 -140.868764 0.2109 BFGS: 93 18:19:02 -140.875174 0.2107 BFGS: 94 18:19:03 -140.881469 0.2106 BFGS: 95 18:19:05 -140.887651 0.2104 BFGS: 96 18:19:05 -140.893912 0.2112 BFGS: 97 18:19:06 -140.899869 0.2178 BFGS: 98 18:19:08 -140.905727 0.2175 BFGS: 99 18:19:09 -140.911477 0.2366 BFGS: 100 18:19:11 -140.919595 0.2230 BFGS: 101 18:19:12 -140.925125 0.2310 BFGS: 102 18:19:14 -140.930557 0.2486 BFGS: 103 18:19:17 -140.935907 0.2353 BFGS: 104 18:19:19 -140.941166 0.2555 BFGS: 105 18:19:21 -140.946347 0.2442 BFGS: 106 18:19:23 -140.951443 0.2624 BFGS: 107 18:19:24 -140.956470 0.2658 BFGS: 108 18:19:25 -140.961426 0.2692 BFGS: 109 18:19:26 -140.966314 0.2726 BFGS: 110 18:19:27 -140.972386 0.2769 BFGS: 111 18:19:28 -140.977136 0.2799 BFGS: 112 18:19:29 -140.981825 0.2830 BFGS: 113 18:19:30 -140.986458 0.2861 BFGS: 114 18:19:32 -140.991035 0.2893 BFGS: 115 18:19:34 -140.995563 0.2924 BFGS: 116 18:19:35 -141.000042 0.2955 BFGS: 117 18:19:37 -141.004475 0.2986 BFGS: 118 18:19:39 -141.008868 0.3015 BFGS: 119 18:19:40 -141.013330 0.3046 BFGS: 120 18:19:41 -141.017785 0.3075 BFGS: 121 18:19:41 -141.025244 0.3129 BFGS: 122 18:19:42 -141.029473 0.3150 BFGS: 123 18:19:44 -141.033668 0.3173 BFGS: 124 18:19:45 -141.038798 0.3199 BFGS: 125 18:19:46 -141.042941 0.3225 BFGS: 126 18:19:47 -141.047064 0.3251 BFGS: 127 18:19:49 -141.051170 0.3277 BFGS: 128 18:19:49 -141.055261 0.3303 BFGS: 129 18:19:50 -141.059339 0.3328 BFGS: 130 18:19:51 -141.063406 0.3354 BFGS: 131 18:19:53 -141.067465 0.3379 BFGS: 132 18:19:54 -141.071516 0.3404 BFGS: 133 18:19:55 -141.079750 0.3462 BFGS: 134 18:19:56 -141.083791 0.3477 BFGS: 135 18:19:56 -141.087827 0.3495 BFGS: 136 18:19:57 -141.091862 0.3515 BFGS: 137 18:19:58 -141.095900 0.3535 BFGS: 138 18:20:00 -141.099945 0.3557 BFGS: 139 18:20:01 -141.103997 0.3578 BFGS: 140 18:20:02 -141.108060 0.3600 BFGS: 141 18:20:03 -141.112135 0.3621 BFGS: 142 18:20:04 -141.116224 0.3643 BFGS: 143 18:20:04 -141.121002 0.3665 BFGS: 144 18:20:05 -141.125126 0.3685 BFGS: 145 18:20:06 -141.129269 0.3706 BFGS: 146 18:20:07 -141.133433 0.3727 BFGS: 147 18:20:08 -141.137618 0.3747 BFGS: 148 18:20:09 -141.141827 0.3766 BFGS: 149 18:20:10 -141.146062 0.3786 BFGS: 150 18:20:11 -141.150322 0.3805 BFGS: 151 18:20:12 -141.154611 0.3824 BFGS: 152 18:20:12 -141.158929 0.3843 BFGS: 153 18:20:13 -141.163394 0.3863 BFGS: 154 18:20:14 -141.167782 0.3881 BFGS: 155 18:20:16 -141.172204 0.3899 BFGS: 156 18:20:17 -141.176660 0.3916 BFGS: 157 18:20:18 -141.181152 0.3934 BFGS: 158 18:20:18 -141.185681 0.3951 BFGS: 159 18:20:19 -141.190250 0.3968 BFGS: 160 18:20:20 -141.194857 0.3985 BFGS: 161 18:20:21 -141.199514 0.4002 BFGS: 162 18:20:22 -141.204211 0.4018 BFGS: 163 18:20:23 -141.208949 0.4034 BFGS: 164 18:20:24 -141.213730 0.4049 BFGS: 165 18:20:25 -141.218553 0.4065 BFGS: 166 18:20:26 -141.223421 0.4080 BFGS: 167 18:20:27 -141.228335 0.4095 BFGS: 168 18:20:28 -141.233295 0.4110 BFGS: 169 18:20:31 -141.238302 0.4124 BFGS: 170 18:20:32 -141.243357 0.4139 BFGS: 171 18:20:34 -141.248461 0.4153 BFGS: 172 18:20:35 -141.253615 0.4167 BFGS: 173 18:20:35 -141.258820 0.4180 BFGS: 174 18:20:36 -141.264077 0.4194 BFGS: 175 18:20:37 -141.269385 0.4207 BFGS: 176 18:20:37 -141.274747 0.4220 BFGS: 177 18:20:38 -141.280163 0.4233 BFGS: 178 18:20:39 -141.285633 0.4246 BFGS: 179 18:20:40 -141.291158 0.4258 BFGS: 180 18:20:40 -141.296739 0.4270 BFGS: 181 18:20:41 -141.302377 0.4283 BFGS: 182 18:20:41 -141.308072 0.4294 BFGS: 183 18:20:41 -141.313825 0.4306 BFGS: 184 18:20:42 -141.319637 0.4317 BFGS: 185 18:20:42 -141.325507 0.4329 BFGS: 186 18:20:42 -141.331438 0.4340 BFGS: 187 18:20:43 -141.337428 0.4351 BFGS: 188 18:20:44 -141.343479 0.4361 BFGS: 189 18:20:46 -141.349591 0.4372 BFGS: 190 18:20:47 -141.355765 0.4382 BFGS: 191 18:20:48 -141.362001 0.4392 BFGS: 192 18:20:49 -141.368299 0.4402 BFGS: 193 18:20:50 -141.374661 0.4411 BFGS: 194 18:20:51 -141.381086 0.4421 BFGS: 195 18:20:52 -141.387575 0.4430 BFGS: 196 18:20:53 -141.394128 0.4439 BFGS: 197 18:20:54 -141.400796 0.4408 BFGS: 198 18:20:55 -141.409600 0.4413 BFGS: 199 18:20:55 -141.418462 0.4417 BFGS: 200 18:20:56 -141.427368 0.4421 BFGS: 201 18:20:57 -141.436305 0.4426 BFGS: 202 18:20:58 -141.445268 0.4430 BFGS: 203 18:20:58 -141.454250 0.4436 BFGS: 204 18:20:59 -141.463249 0.4441 BFGS: 205 18:21:01 -141.472263 0.4447 BFGS: 206 18:21:03 -141.481291 0.4453 BFGS: 207 18:21:04 -141.490332 0.4459 BFGS: 208 18:21:06 -141.499387 0.4465 BFGS: 209 18:21:06 -141.508455 0.4471 BFGS: 210 18:21:07 -141.517536 0.4476 BFGS: 211 18:21:08 -141.526630 0.4482 BFGS: 212 18:21:09 -141.535737 0.4487 BFGS: 213 18:21:10 -141.544858 0.4493 BFGS: 214 18:21:11 -141.553993 0.4498 BFGS: 215 18:21:12 -141.563141 0.4503 BFGS: 216 18:21:13 -141.572304 0.4508 BFGS: 217 18:21:14 -141.581480 0.4513 BFGS: 218 18:21:14 -141.590671 0.4517 BFGS: 219 18:21:15 -141.599875 0.4522 BFGS: 220 18:21:16 -141.609095 0.4526 BFGS: 221 18:21:18 -141.618328 0.4530 BFGS: 222 18:21:18 -141.627577 0.4534 BFGS: 223 18:21:19 -141.636840 0.4538 BFGS: 224 18:21:20 -141.646117 0.4541 BFGS: 225 18:21:21 -141.655410 0.4545 BFGS: 226 18:21:22 -141.664717 0.4548 BFGS: 227 18:21:23 -141.674039 0.4551 BFGS: 228 18:21:24 -141.683377 0.4554 BFGS: 229 18:21:25 -141.692729 0.4557 BFGS: 230 18:21:26 -141.702096 0.4560 BFGS: 231 18:21:27 -141.711478 0.4562 BFGS: 232 18:21:28 -141.720875 0.4564 BFGS: 233 18:21:28 -141.730286 0.4567 BFGS: 234 18:21:30 -141.739647 0.4569 BFGS: 235 18:21:30 -141.749102 0.4574 BFGS: 236 18:21:32 -141.758575 0.4577 BFGS: 237 18:21:33 -141.768065 0.4580 BFGS: 238 18:21:34 -141.777572 0.4583 BFGS: 239 18:21:35 -141.787096 0.4584 BFGS: 240 18:21:36 -141.796635 0.4586 BFGS: 241 18:21:37 -141.806189 0.4587 BFGS: 242 18:21:40 -141.815759 0.4588 BFGS: 243 18:21:41 -141.825343 0.4588 BFGS: 244 18:21:43 -141.834942 0.4589 BFGS: 245 18:21:44 -141.844556 0.4589 BFGS: 246 18:21:45 -141.854183 0.4588 BFGS: 247 18:21:46 -141.863825 0.4588 BFGS: 248 18:21:47 -141.873480 0.4588 BFGS: 249 18:21:48 -141.883148 0.4587 BFGS: 250 18:21:49 -141.892829 0.4586 BFGS: 251 18:21:50 -141.902524 0.4585 BFGS: 252 18:21:50 -141.912230 0.4584 BFGS: 253 18:21:51 -141.921949 0.4582 BFGS: 254 18:21:53 -141.931681 0.4581 BFGS: 255 18:21:53 -141.941424 0.4579 BFGS: 256 18:21:54 -141.951178 0.4577 BFGS: 257 18:21:56 -141.960944 0.4575 BFGS: 258 18:21:57 -141.970721 0.4572 BFGS: 259 18:21:58 -141.980508 0.4570 BFGS: 260 18:21:59 -141.990306 0.4567 BFGS: 261 18:21:59 -142.000115 0.4565 BFGS: 262 18:22:00 -142.009933 0.4562 BFGS: 263 18:22:02 -142.019760 0.4558 BFGS: 264 18:22:03 -142.029597 0.4555 BFGS: 265 18:22:04 -142.039443 0.4551 BFGS: 266 18:22:05 -142.049298 0.4548 BFGS: 267 18:22:07 -142.059161 0.4544 BFGS: 268 18:22:08 -142.069032 0.4540 BFGS: 269 18:22:10 -142.078904 0.4608 BFGS: 270 18:22:10 -142.088979 0.4526 BFGS: 271 18:22:11 -142.098905 0.4521 BFGS: 272 18:22:12 -142.108833 0.4589 BFGS: 273 18:22:12 -142.118876 0.4509 BFGS: 274 18:22:13 -142.128823 0.4504 BFGS: 275 18:22:14 -142.138768 0.4499 BFGS: 276 18:22:15 -142.148711 0.4493 BFGS: 277 18:22:16 -142.158651 0.4488 BFGS: 278 18:22:16 -142.168588 0.4482 BFGS: 279 18:22:17 -142.178521 0.4477 BFGS: 280 18:22:18 -142.188449 0.4471 BFGS: 281 18:22:19 -142.198372 0.4465 BFGS: 282 18:22:20 -142.208288 0.4459 BFGS: 283 18:22:21 -142.218198 0.4453 BFGS: 284 18:22:23 -142.228100 0.4447 BFGS: 285 18:22:24 -142.237994 0.4440 BFGS: 286 18:22:25 -142.247880 0.4433 BFGS: 287 18:22:26 -142.257756 0.4427 BFGS: 288 18:22:27 -142.267623 0.4420 BFGS: 289 18:22:28 -142.277480 0.4413 BFGS: 290 18:22:28 -142.287326 0.4405 BFGS: 291 18:22:29 -142.297160 0.4398 BFGS: 292 18:22:31 -142.306983 0.4390 BFGS: 293 18:22:32 -142.316794 0.4383 BFGS: 294 18:22:33 -142.326592 0.4375 BFGS: 295 18:22:34 -142.336376 0.4367 BFGS: 296 18:22:34 -142.346148 0.4359 BFGS: 297 18:22:35 -142.355905 0.4350 BFGS: 298 18:22:36 -142.365648 0.4342 BFGS: 299 18:22:36 -142.375375 0.4333 BFGS: 300 18:22:37 -142.385088 0.4324 BFGS: 301 18:22:40 -142.394784 0.4315 BFGS: 302 18:22:42 -142.404465 0.4305 BFGS: 303 18:22:44 -142.414129 0.4296 BFGS: 304 18:22:45 -142.423775 0.4286 BFGS: 305 18:22:45 -142.433405 0.4276 BFGS: 306 18:22:46 -142.443017 0.4266 BFGS: 307 18:22:47 -142.452611 0.4256 BFGS: 308 18:22:48 -142.462186 0.4246 BFGS: 309 18:22:49 -142.471742 0.4235 BFGS: 310 18:22:49 -142.481280 0.4224 BFGS: 311 18:22:50 -142.490798 0.4213 BFGS: 312 18:22:51 -142.500296 0.4202 BFGS: 313 18:22:52 -142.509773 0.4190 BFGS: 314 18:22:53 -142.519231 0.4179 BFGS: 315 18:22:54 -142.528667 0.4167 BFGS: 316 18:22:55 -142.538082 0.4155 BFGS: 317 18:22:56 -142.547476 0.4142 BFGS: 318 18:22:56 -142.556848 0.4130 BFGS: 319 18:22:57 -142.566197 0.4117 BFGS: 320 18:22:58 -142.575525 0.4160 BFGS: 321 18:22:59 -142.584829 0.4215 BFGS: 322 18:23:01 -142.594111 0.4270 BFGS: 323 18:23:02 -142.603369 0.4326 BFGS: 324 18:23:02 -142.612604 0.4382 BFGS: 325 18:23:03 -142.621815 0.4438 BFGS: 326 18:23:05 -142.631002 0.4495 BFGS: 327 18:23:05 -142.640165 0.4552 BFGS: 328 18:23:07 -142.649303 0.4610 BFGS: 329 18:23:08 -142.658417 0.4668 BFGS: 330 18:23:09 -142.667505 0.4727 BFGS: 331 18:23:10 -142.676569 0.4786 BFGS: 332 18:23:11 -142.685607 0.4845 BFGS: 333 18:23:11 -142.694620 0.4905 BFGS: 334 18:23:12 -142.703607 0.4966 BFGS: 335 18:23:13 -142.712568 0.5026 BFGS: 336 18:23:14 -142.721503 0.5087 BFGS: 337 18:23:15 -142.730412 0.5149 BFGS: 338 18:23:15 -142.739295 0.5210 BFGS: 339 18:23:17 -142.748152 0.5272 BFGS: 340 18:23:19 -142.756982 0.5335 BFGS: 341 18:23:20 -142.765785 0.5397 BFGS: 342 18:23:22 -142.774562 0.5460 BFGS: 343 18:23:23 -142.783312 0.5524 BFGS: 344 18:23:24 -142.792035 0.5587 BFGS: 345 18:23:25 -142.800732 0.5651 BFGS: 346 18:23:26 -142.809401 0.5715 BFGS: 347 18:23:27 -142.818044 0.5779 BFGS: 348 18:23:28 -142.826659 0.5843 BFGS: 349 18:23:29 -142.835248 0.5908 BFGS: 350 18:23:29 -142.843810 0.5972 BFGS: 351 18:23:30 -142.852344 0.6037 BFGS: 352 18:23:31 -142.860852 0.6102 BFGS: 353 18:23:32 -142.869334 0.6166 BFGS: 354 18:23:33 -142.877788 0.6231 BFGS: 355 18:23:33 -142.886216 0.6296 BFGS: 356 18:23:34 -142.894617 0.6361 BFGS: 357 18:23:34 -142.902992 0.6426 BFGS: 358 18:23:35 -142.911340 0.6490 BFGS: 359 18:23:36 -142.919662 0.6555 BFGS: 360 18:23:37 -142.927959 0.6619 BFGS: 361 18:23:38 -142.936229 0.6684 BFGS: 362 18:23:39 -142.944474 0.6748 BFGS: 363 18:23:40 -142.952693 0.6811 BFGS: 364 18:23:41 -142.960887 0.6875 BFGS: 365 18:23:42 -142.969057 0.6938 BFGS: 366 18:23:42 -142.977202 0.7001 BFGS: 367 18:23:43 -142.985323 0.7063 BFGS: 368 18:23:44 -142.993419 0.7125 BFGS: 369 18:23:45 -143.001493 0.7187 BFGS: 370 18:23:46 -143.009544 0.7248 BFGS: 371 18:23:47 -143.017572 0.7308 BFGS: 372 18:23:47 -143.024864 0.7373 BFGS: 373 18:23:49 -143.032843 0.7432 BFGS: 374 18:23:49 -143.040801 0.7491 BFGS: 375 18:23:50 -143.048738 0.7548 BFGS: 376 18:23:50 -143.056657 0.7606 BFGS: 377 18:23:52 -143.064557 0.7662 BFGS: 378 18:23:53 -143.072440 0.7717 BFGS: 379 18:23:53 -143.080308 0.7772 BFGS: 380 18:23:54 -143.088161 0.7826 BFGS: 381 18:23:55 -143.096001 0.7879 BFGS: 382 18:23:56 -143.103830 0.7931 BFGS: 383 18:23:57 -143.111649 0.7982 BFGS: 384 18:23:57 -143.115880 0.8081 BFGS: 385 18:23:58 -143.123457 0.8128 BFGS: 386 18:23:58 -143.130919 0.8172 BFGS: 387 18:23:59 -143.138272 0.8216 BFGS: 388 18:24:00 -143.144390 0.8264 BFGS: 389 18:24:00 -143.151541 0.8304 BFGS: 390 18:24:01 -143.158602 0.8343 BFGS: 391 18:24:01 -143.165580 0.8380 BFGS: 392 18:24:02 -143.172483 0.8416 BFGS: 393 18:24:03 -143.179316 0.8450 BFGS: 394 18:24:04 -143.186088 0.8482 BFGS: 395 18:24:05 -143.192806 0.8514 BFGS: 396 18:24:06 -143.199478 0.8544 BFGS: 397 18:24:07 -143.206111 0.8573 BFGS: 398 18:24:09 -143.212713 0.8601 BFGS: 399 18:24:10 -143.218815 0.8637 BFGS: 400 18:24:10 -143.223482 0.8687 BFGS: 401 18:24:11 -143.230039 0.8712 BFGS: 402 18:24:12 -143.236603 0.8736 BFGS: 403 18:24:13 -143.243185 0.8759 BFGS: 404 18:24:14 -143.249794 0.8782 BFGS: 405 18:24:14 -143.256440 0.8805 BFGS: 406 18:24:15 -143.263134 0.8829 BFGS: 407 18:24:16 -143.269885 0.8852 BFGS: 408 18:24:17 -143.276705 0.8876 BFGS: 409 18:24:18 -143.283606 0.8900 BFGS: 410 18:24:19 -143.290598 0.8926 BFGS: 411 18:24:20 -143.297694 0.8952 BFGS: 412 18:24:21 -143.304905 0.8980 BFGS: 413 18:24:22 -143.306653 0.9078 BFGS: 414 18:24:23 -143.314180 0.9107 BFGS: 415 18:24:23 -143.321866 0.9137 BFGS: 416 18:24:24 -143.329725 0.9171 BFGS: 417 18:24:25 -143.337767 0.9207 BFGS: 418 18:24:26 -143.346005 0.9246 BFGS: 419 18:24:26 -143.354451 0.9289 BFGS: 420 18:24:27 -143.363114 0.9334 BFGS: 421 18:24:28 -143.372006 0.9382 BFGS: 422 18:24:29 -143.381136 0.9434 BFGS: 423 18:24:29 -143.390515 0.9489 BFGS: 424 18:24:30 -143.400151 0.9548 BFGS: 425 18:24:31 -143.410050 0.9610 BFGS: 426 18:24:32 -143.420221 0.9675 BFGS: 427 18:24:32 -143.430669 0.9743 BFGS: 428 18:24:33 -143.441399 0.9815 BFGS: 429 18:24:34 -143.452413 0.9889 BFGS: 430 18:24:35 -143.463714 0.9966 BFGS: 431 18:24:35 -143.475304 1.0045 BFGS: 432 18:24:36 -143.487182 1.0126 BFGS: 433 18:24:37 -143.499348 1.0208 BFGS: 434 18:24:37 -143.511759 0.9576 BFGS: 435 18:24:38 -143.523006 0.9040 BFGS: 436 18:24:38 -143.535047 0.8909 BFGS: 437 18:24:40 -143.547325 0.8817 BFGS: 438 18:24:41 -143.559837 0.8735 BFGS: 439 18:24:41 -143.572602 0.8656 BFGS: 440 18:24:42 -143.585642 0.8572 BFGS: 441 18:24:43 -143.598980 0.8482 BFGS: 442 18:24:44 -143.612637 0.8382 BFGS: 443 18:24:45 -143.626637 0.8268 BFGS: 444 18:24:45 -143.641004 0.8139 BFGS: 445 18:24:46 -143.655766 0.7991 BFGS: 446 18:24:46 -143.670952 0.7820 BFGS: 447 18:24:47 -143.686598 0.7622 BFGS: 448 18:24:47 -143.702750 0.7389 BFGS: 449 18:24:48 -143.719467 0.7114 BFGS: 450 18:24:48 -143.737106 0.6783 BFGS: 451 18:24:49 -143.754005 0.6409 BFGS: 452 18:24:50 -143.763466 0.5865 BFGS: 453 18:24:51 -143.781045 0.5376 BFGS: 454 18:24:51 -143.794292 0.4918 BFGS: 455 18:24:53 -143.806974 0.4436 BFGS: 456 18:24:54 -143.819325 0.3930 BFGS: 457 18:24:54 -143.831759 0.3400 BFGS: 458 18:24:55 -143.851382 0.2748 BFGS: 459 18:24:56 -143.865807 0.2199 BFGS: 460 18:24:57 -143.877398 0.2201 BFGS: 461 18:24:58 -143.887190 0.2271 BFGS: 462 18:24:59 -143.896094 0.2326 BFGS: 463 18:24:59 -143.904637 0.2370 BFGS: 464 18:25:01 -143.912702 0.2403 BFGS: 465 18:25:01 -143.920509 0.2427 BFGS: 466 18:25:02 -143.928120 0.2443 BFGS: 467 18:25:03 -143.935564 0.2450 BFGS: 468 18:25:04 -143.942861 0.2450 BFGS: 469 18:25:05 -143.950024 0.2441 BFGS: 470 18:25:06 -143.957063 0.2424 BFGS: 471 18:25:07 -143.963991 0.2399 BFGS: 472 18:25:07 -143.970817 0.2365 BFGS: 473 18:25:09 -143.977553 0.2322 BFGS: 474 18:25:10 -143.984214 0.2270 BFGS: 475 18:25:11 -143.991719 0.2207 BFGS: 476 18:25:12 -143.997837 0.2137 BFGS: 477 18:25:13 -144.003173 0.2067 BFGS: 478 18:25:14 -144.007902 0.1997 BFGS: 479 18:25:15 -144.012162 0.1927 BFGS: 480 18:25:16 -144.016058 0.1858 BFGS: 481 18:25:17 -144.019668 0.1791 BFGS: 482 18:25:19 -144.023056 0.1725 BFGS: 483 18:25:20 -144.026267 0.1661 BFGS: 484 18:25:21 -144.030206 0.1599 BFGS: 485 18:25:22 -144.033159 0.1539 BFGS: 486 18:25:23 -144.036023 0.1481 BFGS: 487 18:25:23 -144.038815 0.1424 BFGS: 488 18:25:24 -144.041546 0.1370 BFGS: 489 18:25:25 -144.044227 0.1317 BFGS: 490 18:25:26 -144.046709 0.1070 BFGS: 491 18:25:27 -144.049146 0.1025 BFGS: 492 18:25:27 -144.051568 0.0983 BFGS: 493 18:25:28 -144.053975 0.0943 BFGS: 494 18:25:30 -144.056364 0.0905 BFGS: 495 18:25:30 -144.058736 0.0870 BFGS: 496 18:25:31 -144.061089 0.0836 BFGS: 497 18:25:32 -144.063421 0.0803 BFGS: 498 18:25:33 -144.065733 0.0773 BFGS: 499 18:25:34 -144.068023 0.0744 BFGS: 500 18:25:36 -144.070290 0.0716 BFGS: 501 18:25:36 -144.072534 0.0690 BFGS: 502 18:25:38 -144.074754 0.0666 BFGS: 503 18:25:38 -144.076948 0.0642 BFGS: 504 18:25:39 -144.079117 0.0620 BFGS: 505 18:25:40 -144.081259 0.0599 BFGS: 506 18:25:41 -144.083374 0.0579 BFGS: 507 18:25:42 -144.085461 0.0559 BFGS: 508 18:25:43 -144.087518 0.0541 BFGS: 509 18:25:44 -144.089546 0.0524 BFGS: 510 18:25:44 -144.091544 0.0508 BFGS: 511 18:25:45 -144.093510 0.0493 BFGS: 512 18:25:47 -144.095444 0.0478 BFGS: 513 18:25:47 -144.097345 0.0465 BFGS: 514 18:25:48 -144.099213 0.0452 BFGS: 515 18:25:49 -144.101046 0.0439 BFGS: 516 18:25:50 -144.102844 0.0428 BFGS: 517 18:25:51 -144.104606 0.0417 BFGS: 518 18:25:52 -144.106332 0.0407 BFGS: 519 18:25:52 -144.108020 0.0397 BFGS: 520 18:25:53 -144.109670 0.0388 BFGS: 521 18:25:53 -144.111281 0.0379 BFGS: 522 18:25:54 -144.112852 0.0371 BFGS: 523 18:25:55 -144.114384 0.0363 BFGS: 524 18:25:56 -144.115875 0.0356 BFGS: 525 18:25:57 -144.117324 0.0349 BFGS: 526 18:25:58 -144.118731 0.0342 BFGS: 527 18:25:59 -144.120096 0.0336 BFGS: 528 18:25:59 -144.121418 0.0330 BFGS: 529 18:26:00 -144.122696 0.0325 BFGS: 530 18:26:01 -144.123930 0.0320 BFGS: 531 18:26:02 -144.125120 0.0315 BFGS: 532 18:26:03 -144.126264 0.0310 BFGS: 533 18:26:04 -144.127364 0.0306 BFGS: 534 18:26:05 -144.128417 0.0302 BFGS: 535 18:26:05 -144.129424 0.0298 BFGS: 536 18:26:06 -144.130385 0.0294 BFGS: 537 18:26:08 -144.131299 0.0290 BFGS: 538 18:26:08 -144.132167 0.0287 BFGS: 539 18:26:09 -144.132987 0.0283 BFGS: 540 18:26:10 -144.133760 0.0280 BFGS: 541 18:26:10 -144.134485 0.0276 BFGS: 542 18:26:12 -144.135163 0.0273 BFGS: 543 18:26:12 -144.135793 0.0269 BFGS: 544 18:26:13 -144.136376 0.0265 BFGS: 545 18:26:14 -144.136911 0.0262 BFGS: 546 18:26:15 -144.137399 0.0258 BFGS: 547 18:26:16 -144.137839 0.0253 BFGS: 548 18:26:16 -144.138232 0.0248 BFGS: 549 18:26:17 -144.138579 0.0243 BFGS: 550 18:26:19 -144.138880 0.0237 BFGS: 551 18:26:21 -144.139135 0.0232 BFGS: 552 18:26:21 -144.139346 0.0233 BFGS: 553 18:26:22 -144.139516 0.0234 BFGS: 554 18:26:23 -144.139647 0.0235 BFGS: 555 18:26:24 -144.139749 0.0237 BFGS: 556 18:26:25 -144.139834 0.0239 BFGS: 557 18:26:26 -144.139947 0.0241 BFGS: 558 18:26:27 -144.140165 0.0246 BFGS: 559 18:26:28 -144.140362 0.0248 BFGS: 560 18:26:28 -144.140452 0.0246 BFGS: 561 18:26:29 -144.140505 0.0241 BFGS: 562 18:26:29 -144.140530 0.0235 BFGS: 563 18:26:30 -144.140565 0.0224 BFGS: 564 18:26:31 -144.140625 0.0204 BFGS: 565 18:26:31 -144.140702 0.0200 BFGS: 566 18:26:32 -144.140799 0.0277 BFGS: 567 18:26:33 -144.140952 0.0328 BFGS: 568 18:26:34 -144.141265 0.0366 BFGS: 569 18:26:35 -144.141874 0.0390 BFGS: 570 18:26:36 -144.142693 0.0390 BFGS: 571 18:26:36 -144.143177 0.0380 BFGS: 572 18:26:37 -144.143601 0.0364 BFGS: 573 18:26:38 -144.144002 0.0343 BFGS: 574 18:26:40 -144.144392 0.0318 BFGS: 575 18:26:40 -144.144776 0.0290 BFGS: 576 18:26:42 -144.145159 0.0258 BFGS: 577 18:26:42 -144.145548 0.0226 BFGS: 578 18:26:43 -144.145861 0.0208 BFGS: 579 18:26:44 -144.146134 0.0202 BFGS: 580 18:26:46 -144.146389 0.0193 BFGS: 581 18:26:48 -144.146562 0.0175 BFGS: 582 18:26:48 -144.146705 0.0150 BFGS: 583 18:26:49 -144.146823 0.0125 BFGS: 584 18:26:50 -144.146912 0.0112 BFGS: 585 18:26:51 -144.146963 0.0086 BFGS: 586 18:26:52 -144.146986 0.0066 BFGS: 587 18:26:53 -144.147016 0.0028 BFGS: 588 18:26:54 -144.147020 0.0018 BFGS: 589 18:26:55 -144.147018 0.0012 BFGS: 590 18:26:56 -144.147016 0.0007 BFGS: 591 18:26:58 -144.147013 0.0004 BFGS: 592 18:26:59 -144.147012 0.0002 BFGS: 593 18:27:01 -144.147012 0.0001 BFGS: 594 18:27:02 -144.147012 0.0000 BFGS: 595 18:27:03 -144.147012 0.0000 BFGS: 596 18:27:05 -144.147012 0.0000 BFGS: 597 18:27:06 -144.147012 0.0000 BFGS: 598 18:27:07 -144.147012 0.0000 BFGS: 599 18:27:07 -144.147012 0.0000 BFGS: 600 18:27:08 -144.147012 0.0000 Minimization converged after 600 steps. Maximum force component: 3.984822358350907e-09 eV/Angstrom Maximum stress component: 1.6230942146280567e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 8.45181806e-53 0.00000000e+00] [1.16127583e-51 5.00000000e-01 0.00000000e+00] [1.16127583e-51 5.00000000e-01 5.00000000e-01] [5.00000000e-01 8.45181806e-53 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [8.13340928e-36 8.38592572e-01 2.50000000e-01] [0.00000000e+00 1.61407428e-01 2.50000000e-01] [5.00000000e-01 3.38592572e-01 7.50000000e-01] [5.00000000e-01 6.61407428e-01 7.50000000e-01] [6.53290698e-36 1.61407428e-01 7.50000000e-01] [1.85824606e-36 8.38592572e-01 7.50000000e-01] [5.00000000e-01 6.61407428e-01 2.50000000e-01] [5.00000000e-01 3.38592572e-01 2.50000000e-01] [1.93539465e-01 0.00000000e+00 2.50000000e-01] [8.06460535e-01 0.00000000e+00 2.50000000e-01] [3.06460535e-01 5.00000000e-01 7.50000000e-01] [6.93539465e-01 5.00000000e-01 7.50000000e-01] [8.06460535e-01 0.00000000e+00 7.50000000e-01] [1.93539465e-01 1.87531304e-35 7.50000000e-01] [6.93539465e-01 5.00000000e-01 2.50000000e-01] [3.06460535e-01 5.00000000e-01 2.50000000e-01] [6.51042192e-01 3.53136678e-01 8.26078935e-01] [3.48957808e-01 6.46863322e-01 8.26078935e-01] [8.48957808e-01 8.53136678e-01 1.73921065e-01] [1.51042192e-01 1.46863322e-01 1.73921065e-01] [1.51042192e-01 8.53136678e-01 3.26078935e-01] [8.48957808e-01 1.46863322e-01 3.26078935e-01] [3.48957808e-01 3.53136678e-01 6.73921065e-01] [6.51042192e-01 6.46863322e-01 6.73921065e-01] [3.48957808e-01 6.46863322e-01 1.73921065e-01] [6.51042192e-01 3.53136678e-01 1.73921065e-01] [1.51042192e-01 1.46863322e-01 8.26078935e-01] [8.48957808e-01 8.53136678e-01 8.26078935e-01] [8.48957808e-01 1.46863322e-01 6.73921065e-01] [1.51042192e-01 8.53136678e-01 6.73921065e-01] [6.51042192e-01 6.46863322e-01 3.26078935e-01] [3.48957808e-01 3.53136678e-01 3.26078935e-01]] cellpar = Cell([[6.9047283192533015, 4.694151066305014e-37, 0.0], [-7.222769647493856e-36, 7.411768975336617, 0.0], [0.0, 0.0, 8.228092562295188]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.16970648e-20 2.35425469e-21 2.78778620e-20] [-6.80234576e-21 2.92105377e-20 2.71223828e-20] [-2.92426619e-20 -1.98805031e-57 1.39389310e-20] [ 1.22358477e-56 -1.25560250e-20 -1.39389310e-20] [ 3.50911943e-20 2.38566037e-57 -1.39389310e-20] [ 2.92426619e-20 3.76680751e-20 1.39389310e-20] [-1.77990431e-20 2.34229950e-20 -3.22848238e-20] [-1.16970648e-20 -2.51120501e-20 -1.39389310e-20] [ 3.48599695e-28 9.18011011e-10 1.03853129e-28] [-1.25278015e-28 -9.18011011e-10 1.78497565e-29] [ 3.70387176e-28 9.18011011e-10 1.31439116e-28] [-1.74299847e-28 -9.18011011e-10 1.55779693e-28] [ 2.39662290e-28 -9.18011011e-10 1.49593130e-28] [ 1.74299847e-28 9.18011011e-10 -3.11559386e-28] [ 3.48599695e-28 -9.18011011e-10 1.03853129e-28] [ 2.17874809e-28 9.18011011e-10 -8.11352568e-29] [-6.70010401e-10 1.87099353e-28 -1.03853129e-28] [ 6.70010401e-10 -2.68955320e-28 1.29816411e-29] [ 6.70010401e-10 -2.68955320e-28 0.00000000e+00] [-6.70010401e-10 1.87099353e-28 2.59632822e-29] [ 6.70010401e-10 2.80649030e-28 -2.59632822e-29] [-6.70010401e-10 -4.55503807e-47 -1.03853129e-28] [-6.70010401e-10 3.12441302e-29 -9.28998691e-29] [ 6.70010401e-10 2.80649030e-28 -1.03853129e-28] [ 3.37411676e-09 -1.98314262e-09 -3.98482236e-09] [-3.37411676e-09 1.98314262e-09 -3.98482236e-09] [-3.37411676e-09 -1.98314262e-09 3.98482236e-09] [ 3.37411676e-09 1.98314262e-09 3.98482236e-09] [ 3.37411676e-09 -1.98314262e-09 -3.98482236e-09] [-3.37411676e-09 1.98314262e-09 -3.98482236e-09] [-3.37411676e-09 -1.98314262e-09 3.98482236e-09] [ 3.37411676e-09 1.98314262e-09 3.98482236e-09] [-3.37411676e-09 1.98314262e-09 3.98482236e-09] [ 3.37411676e-09 -1.98314262e-09 3.98482236e-09] [ 3.37411676e-09 1.98314262e-09 -3.98482236e-09] [-3.37411676e-09 -1.98314262e-09 -3.98482236e-09] [-3.37411676e-09 1.98314262e-09 3.98482236e-09] [ 3.37411676e-09 -1.98314262e-09 3.98482236e-09] [ 3.37411676e-09 1.98314262e-09 -3.98482236e-09] [-3.37411676e-09 -1.98314262e-09 -3.98482236e-09]] stress = [1.10424666e-10 1.51017354e-10 1.62309421e-10 0.00000000e+00 0.00000000e+00 2.02042108e-27] energy per atom = -2.966848556027817 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0