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_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== 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 18:16:43 -136.096029 1.9029 BFGS: 1 18:16:43 -136.976861 1.6743 BFGS: 2 18:16:44 -137.672960 1.3433 BFGS: 3 18:16:44 -138.118061 0.9622 BFGS: 4 18:16:44 -138.498140 1.3389 BFGS: 5 18:16:44 -138.765749 1.5736 BFGS: 6 18:16:44 -139.153184 0.5773 BFGS: 7 18:16:44 -139.192415 0.5962 BFGS: 8 18:16:45 -139.234882 0.6207 BFGS: 9 18:16:45 -139.248651 0.6222 BFGS: 10 18:16:46 -139.290390 0.6213 BFGS: 11 18:16:48 -139.325413 0.6215 BFGS: 12 18:16:49 -139.367419 0.6156 BFGS: 13 18:16:51 -139.409364 0.6093 BFGS: 14 18:16:53 -139.451324 0.6023 BFGS: 15 18:16:54 -139.493131 0.5947 BFGS: 16 18:16:56 -139.534636 0.5867 BFGS: 17 18:16:57 -139.575713 0.5783 BFGS: 18 18:16:59 -139.616254 0.5696 BFGS: 19 18:17:00 -139.656167 0.5605 BFGS: 20 18:17:01 -139.695371 0.5512 BFGS: 21 18:17:02 -139.733625 0.5364 BFGS: 22 18:17:03 -139.770637 0.5261 BFGS: 23 18:17:04 -139.807843 0.5118 BFGS: 24 18:17:05 -139.843333 0.4997 BFGS: 25 18:17:06 -139.877650 0.4885 BFGS: 26 18:17:07 -139.910952 0.4780 BFGS: 27 18:17:09 -139.943309 0.4677 BFGS: 28 18:17:11 -139.974402 0.4507 BFGS: 29 18:17:13 -140.004999 0.4402 BFGS: 30 18:17:14 -140.034954 0.4305 BFGS: 31 18:17:15 -140.064058 0.4212 BFGS: 32 18:17:16 -140.092255 0.4122 BFGS: 33 18:17:17 -140.119567 0.4036 BFGS: 34 18:17:18 -140.146037 0.3952 BFGS: 35 18:17:20 -140.171665 0.3807 BFGS: 36 18:17:22 -140.196243 0.3735 BFGS: 37 18:17:23 -140.220154 0.3664 BFGS: 38 18:17:25 -140.243398 0.3595 BFGS: 39 18:17:26 -140.265992 0.3528 BFGS: 40 18:17:28 -140.287955 0.3462 BFGS: 41 18:17:29 -140.309305 0.3399 BFGS: 42 18:17:31 -140.330061 0.3336 BFGS: 43 18:17:32 -140.350239 0.3276 BFGS: 44 18:17:33 -140.369854 0.3217 BFGS: 45 18:17:34 -140.388920 0.3160 BFGS: 46 18:17:35 -140.407544 0.3105 BFGS: 47 18:17:36 -140.425551 0.3052 BFGS: 48 18:17:37 -140.443050 0.3000 BFGS: 49 18:17:38 -140.460053 0.2949 BFGS: 50 18:17:39 -140.476572 0.2901 BFGS: 51 18:17:40 -140.492778 0.2854 BFGS: 52 18:17:42 -140.510409 0.2859 BFGS: 53 18:17:43 -140.526954 0.2835 BFGS: 54 18:17:44 -140.542858 0.2801 BFGS: 55 18:17:45 -140.558216 0.2763 BFGS: 56 18:17:47 -140.573072 0.2724 BFGS: 57 18:17:49 -140.587456 0.2684 BFGS: 58 18:17:50 -140.601394 0.2644 BFGS: 59 18:17:52 -140.615237 0.2606 BFGS: 60 18:17:52 -140.628331 0.2568 BFGS: 61 18:17:53 -140.641038 0.2532 BFGS: 62 18:17:55 -140.653373 0.2497 BFGS: 63 18:17:56 -140.665349 0.2463 BFGS: 64 18:17:58 -140.676872 0.2392 BFGS: 65 18:17:59 -140.687584 0.2358 BFGS: 66 18:18:00 -140.698056 0.2327 BFGS: 67 18:18:01 -140.708598 0.2297 BFGS: 68 18:18:02 -140.718544 0.2269 BFGS: 69 18:18:04 -140.728241 0.2244 BFGS: 70 18:18:06 -140.737698 0.2220 BFGS: 71 18:18:08 -140.746913 0.2197 BFGS: 72 18:18:09 -140.755603 0.2173 BFGS: 73 18:18:11 -140.763660 0.2061 BFGS: 74 18:18:12 -140.772104 0.2035 BFGS: 75 18:18:13 -140.779891 0.2016 BFGS: 76 18:18:15 -140.787470 0.2000 BFGS: 77 18:18:16 -140.794867 0.1988 BFGS: 78 18:18:20 -140.802090 0.1978 BFGS: 79 18:18:22 -140.755935 0.2063 BFGS: 80 18:18:25 -140.764429 0.2083 BFGS: 81 18:18:26 -140.772676 0.2096 BFGS: 82 18:18:29 -140.780732 0.2103 BFGS: 83 18:18:30 -140.788618 0.2107 BFGS: 84 18:18:31 -140.796346 0.2110 BFGS: 85 18:18:32 -140.803920 0.2111 BFGS: 86 18:18:33 -140.811346 0.2111 BFGS: 87 18:18:34 -140.818628 0.2111 BFGS: 88 18:18:36 -140.825770 0.2111 BFGS: 89 18:18:36 -140.832775 0.2111 BFGS: 90 18:18:38 -140.839650 0.2111 BFGS: 91 18:18:39 -140.846373 0.2106 BFGS: 92 18:18:42 -140.852988 0.2112 BFGS: 93 18:18:43 -140.859464 0.2112 BFGS: 94 18:18:45 -140.865822 0.2112 BFGS: 95 18:18:47 -140.872256 0.2111 BFGS: 96 18:18:48 -140.878377 0.2111 BFGS: 97 18:18:50 -140.884393 0.2112 BFGS: 98 18:18:52 -140.894013 0.2189 BFGS: 99 18:18:54 -140.899772 0.2250 BFGS: 100 18:18:55 -140.905428 0.2298 BFGS: 101 18:18:57 -140.910990 0.2331 BFGS: 102 18:18:58 -140.916464 0.2507 BFGS: 103 18:19:00 -140.921836 0.2333 BFGS: 104 18:19:02 -140.927133 0.2379 BFGS: 105 18:19:05 -140.932351 0.2430 BFGS: 106 18:19:09 -140.937492 0.2490 BFGS: 107 18:19:11 -140.942558 0.2681 BFGS: 108 18:19:13 -140.947542 0.2528 BFGS: 109 18:19:15 -140.954605 0.2599 BFGS: 110 18:19:17 -140.959440 0.2793 BFGS: 111 18:19:19 -140.964203 0.2659 BFGS: 112 18:19:20 -140.968905 0.2854 BFGS: 113 18:19:22 -140.973545 0.2758 BFGS: 114 18:19:24 -140.978127 0.2917 BFGS: 115 18:19:26 -140.982660 0.2949 BFGS: 116 18:19:27 -140.987143 0.2980 BFGS: 117 18:19:29 -140.991583 0.3011 BFGS: 118 18:19:29 -140.995980 0.3041 BFGS: 119 18:19:30 -141.005926 0.3115 BFGS: 120 18:19:30 -141.010349 0.3129 BFGS: 121 18:19:31 -141.014585 0.3149 BFGS: 122 18:19:32 -141.018787 0.3173 BFGS: 123 18:19:32 -141.022961 0.3198 BFGS: 124 18:19:34 -141.028070 0.3226 BFGS: 125 18:19:34 -141.032196 0.3252 BFGS: 126 18:19:36 -141.036305 0.3279 BFGS: 127 18:19:38 -141.040397 0.3305 BFGS: 128 18:19:39 -141.044475 0.3332 BFGS: 129 18:19:41 -141.048541 0.3357 BFGS: 130 18:19:43 -141.052598 0.3383 BFGS: 131 18:19:45 -141.061102 0.3448 BFGS: 132 18:19:47 -141.065139 0.3460 BFGS: 133 18:19:48 -141.069603 0.3478 BFGS: 134 18:19:50 -141.073625 0.3498 BFGS: 135 18:19:53 -141.077650 0.3519 BFGS: 136 18:19:55 -141.081677 0.3541 BFGS: 137 18:19:57 -141.085709 0.3563 BFGS: 138 18:19:58 -141.089750 0.3585 BFGS: 139 18:20:00 -141.093800 0.3607 BFGS: 140 18:20:03 -141.097862 0.3629 BFGS: 141 18:20:05 -141.101937 0.3651 BFGS: 142 18:20:06 -141.106704 0.3673 BFGS: 143 18:20:08 -141.110813 0.3695 BFGS: 144 18:20:10 -141.114940 0.3716 BFGS: 145 18:20:11 -141.119087 0.3737 BFGS: 146 18:20:13 -141.123256 0.3757 BFGS: 147 18:20:14 -141.127447 0.3777 BFGS: 148 18:20:16 -141.131663 0.3797 BFGS: 149 18:20:20 -141.135905 0.3817 BFGS: 150 18:20:21 -141.140174 0.3836 BFGS: 151 18:20:23 -141.144471 0.3855 BFGS: 152 18:20:24 -141.148799 0.3874 BFGS: 153 18:20:24 -141.153275 0.3894 BFGS: 154 18:20:27 -141.157676 0.3912 BFGS: 155 18:20:28 -141.162110 0.3930 BFGS: 156 18:20:29 -141.166579 0.3948 BFGS: 157 18:20:30 -141.171085 0.3965 BFGS: 158 18:20:30 -141.175630 0.3983 BFGS: 159 18:20:32 -141.180214 0.4000 BFGS: 160 18:20:33 -141.184838 0.4017 BFGS: 161 18:20:34 -141.189512 0.4033 BFGS: 162 18:20:35 -141.194227 0.4049 BFGS: 163 18:20:37 -141.198983 0.4065 BFGS: 164 18:20:38 -141.203783 0.4081 BFGS: 165 18:20:39 -141.208626 0.4096 BFGS: 166 18:20:39 -141.213514 0.4112 BFGS: 167 18:20:40 -141.218448 0.4127 BFGS: 168 18:20:41 -141.223429 0.4141 BFGS: 169 18:20:42 -141.228458 0.4156 BFGS: 170 18:20:43 -141.233536 0.4170 BFGS: 171 18:20:44 -141.238663 0.4184 BFGS: 172 18:20:45 -141.243840 0.4198 BFGS: 173 18:20:45 -141.249069 0.4212 BFGS: 174 18:20:46 -141.254349 0.4225 BFGS: 175 18:20:47 -141.259682 0.4239 BFGS: 176 18:20:48 -141.265069 0.4252 BFGS: 177 18:20:49 -141.270510 0.4265 BFGS: 178 18:20:50 -141.276006 0.4277 BFGS: 179 18:20:52 -141.281557 0.4290 BFGS: 180 18:20:53 -141.287165 0.4302 BFGS: 181 18:20:54 -141.292829 0.4314 BFGS: 182 18:20:54 -141.298552 0.4326 BFGS: 183 18:20:55 -141.304332 0.4337 BFGS: 184 18:20:56 -141.310171 0.4349 BFGS: 185 18:20:57 -141.316070 0.4360 BFGS: 186 18:20:58 -141.322028 0.4371 BFGS: 187 18:21:00 -141.328047 0.4381 BFGS: 188 18:21:02 -141.334127 0.4392 BFGS: 189 18:21:03 -141.340268 0.4402 BFGS: 190 18:21:04 -141.346471 0.4413 BFGS: 191 18:21:04 -141.352737 0.4423 BFGS: 192 18:21:05 -141.359065 0.4432 BFGS: 193 18:21:05 -141.365457 0.4442 BFGS: 194 18:21:09 -141.371912 0.4451 BFGS: 195 18:21:11 -141.378431 0.4460 BFGS: 196 18:21:13 -141.385014 0.4469 BFGS: 197 18:21:14 -141.391663 0.4478 BFGS: 198 18:21:15 -141.399215 0.4447 BFGS: 199 18:21:17 -141.408055 0.4454 BFGS: 200 18:21:18 -141.416958 0.4459 BFGS: 201 18:21:19 -141.425907 0.4463 BFGS: 202 18:21:19 -141.434891 0.4468 BFGS: 203 18:21:20 -141.443900 0.4473 BFGS: 204 18:21:20 -141.452932 0.4478 BFGS: 205 18:21:21 -141.461982 0.4483 BFGS: 206 18:21:22 -141.471048 0.4488 BFGS: 207 18:21:23 -141.480130 0.4494 BFGS: 208 18:21:24 -141.489227 0.4499 BFGS: 209 18:21:25 -141.498338 0.4504 BFGS: 210 18:21:26 -141.507464 0.4510 BFGS: 211 18:21:28 -141.516605 0.4515 BFGS: 212 18:21:30 -141.525760 0.4520 BFGS: 213 18:21:31 -141.534929 0.4525 BFGS: 214 18:21:31 -141.544114 0.4530 BFGS: 215 18:21:32 -141.553313 0.4535 BFGS: 216 18:21:33 -141.562527 0.4539 BFGS: 217 18:21:35 -141.571756 0.4544 BFGS: 218 18:21:36 -141.581001 0.4548 BFGS: 219 18:21:37 -141.590260 0.4552 BFGS: 220 18:21:39 -141.599535 0.4556 BFGS: 221 18:21:41 -141.608825 0.4560 BFGS: 222 18:21:43 -141.618130 0.4563 BFGS: 223 18:21:44 -141.627451 0.4567 BFGS: 224 18:21:46 -141.636788 0.4570 BFGS: 225 18:21:47 -141.646139 0.4573 BFGS: 226 18:21:48 -141.655507 0.4576 BFGS: 227 18:21:49 -141.664890 0.4579 BFGS: 228 18:21:51 -141.674288 0.4582 BFGS: 229 18:21:52 -141.683702 0.4584 BFGS: 230 18:21:52 -141.693131 0.4586 BFGS: 231 18:21:53 -141.702576 0.4589 BFGS: 232 18:21:54 -141.712036 0.4591 BFGS: 233 18:21:55 -141.721511 0.4592 BFGS: 234 18:21:56 -141.730942 0.4594 BFGS: 235 18:21:56 -141.740463 0.4600 BFGS: 236 18:21:57 -141.750004 0.4603 BFGS: 237 18:21:57 -141.759562 0.4606 BFGS: 238 18:21:58 -141.769136 0.4608 BFGS: 239 18:21:58 -141.778728 0.4610 BFGS: 240 18:21:59 -141.788387 0.4612 BFGS: 241 18:22:00 -141.798013 0.4612 BFGS: 242 18:22:01 -141.807653 0.4612 BFGS: 243 18:22:02 -141.817308 0.4612 BFGS: 244 18:22:03 -141.826978 0.4612 BFGS: 245 18:22:04 -141.836662 0.4611 BFGS: 246 18:22:05 -141.846360 0.4610 BFGS: 247 18:22:06 -141.856071 0.4610 BFGS: 248 18:22:07 -141.865796 0.4609 BFGS: 249 18:22:08 -141.875533 0.4607 BFGS: 250 18:22:08 -141.885283 0.4606 BFGS: 251 18:22:11 -141.895046 0.4604 BFGS: 252 18:22:14 -141.904820 0.4603 BFGS: 253 18:22:15 -141.914606 0.4601 BFGS: 254 18:22:16 -141.924403 0.4599 BFGS: 255 18:22:17 -141.934211 0.4596 BFGS: 256 18:22:18 -141.944030 0.4594 BFGS: 257 18:22:21 -141.953859 0.4591 BFGS: 258 18:22:23 -141.963699 0.4589 BFGS: 259 18:22:24 -141.973547 0.4586 BFGS: 260 18:22:25 -141.983406 0.4582 BFGS: 261 18:22:26 -141.993273 0.4579 BFGS: 262 18:22:28 -142.003148 0.4576 BFGS: 263 18:22:28 -142.013032 0.4572 BFGS: 264 18:22:29 -142.022924 0.4568 BFGS: 265 18:22:31 -142.032823 0.4564 BFGS: 266 18:22:32 -142.042729 0.4560 BFGS: 267 18:22:32 -142.052642 0.4555 BFGS: 268 18:22:34 -142.062561 0.4551 BFGS: 269 18:22:35 -142.072487 0.4546 BFGS: 270 18:22:36 -142.082418 0.4541 BFGS: 271 18:22:37 -142.092354 0.4536 BFGS: 272 18:22:38 -142.102294 0.4531 BFGS: 273 18:22:39 -142.112240 0.4525 BFGS: 274 18:22:40 -142.122189 0.4519 BFGS: 275 18:22:41 -142.132081 0.4512 BFGS: 276 18:22:42 -142.142033 0.4506 BFGS: 277 18:22:43 -142.151988 0.4500 BFGS: 278 18:22:44 -142.161945 0.4494 BFGS: 279 18:22:47 -142.171904 0.4487 BFGS: 280 18:22:49 -142.181864 0.4481 BFGS: 281 18:22:50 -142.191825 0.4474 BFGS: 282 18:22:52 -142.201787 0.4466 BFGS: 283 18:22:53 -142.211748 0.4459 BFGS: 284 18:22:54 -142.221709 0.4451 BFGS: 285 18:22:55 -142.231669 0.4444 BFGS: 286 18:22:56 -142.241628 0.4435 BFGS: 287 18:22:57 -142.251584 0.4427 BFGS: 288 18:22:58 -142.261539 0.4419 BFGS: 289 18:22:59 -142.271490 0.4410 BFGS: 290 18:23:00 -142.281438 0.4401 BFGS: 291 18:23:01 -142.291381 0.4392 BFGS: 292 18:23:02 -142.301321 0.4383 BFGS: 293 18:23:03 -142.311255 0.4373 BFGS: 294 18:23:04 -142.321183 0.4364 BFGS: 295 18:23:05 -142.331105 0.4354 BFGS: 296 18:23:06 -142.341020 0.4344 BFGS: 297 18:23:08 -142.350928 0.4333 BFGS: 298 18:23:09 -142.360827 0.4323 BFGS: 299 18:23:10 -142.370718 0.4312 BFGS: 300 18:23:10 -142.380600 0.4301 BFGS: 301 18:23:11 -142.390471 0.4289 BFGS: 302 18:23:12 -142.400332 0.4278 BFGS: 303 18:23:12 -142.410181 0.4266 BFGS: 304 18:23:13 -142.420019 0.4254 BFGS: 305 18:23:14 -142.429844 0.4242 BFGS: 306 18:23:15 -142.439656 0.4229 BFGS: 307 18:23:16 -142.449453 0.4217 BFGS: 308 18:23:18 -142.459236 0.4204 BFGS: 309 18:23:20 -142.469004 0.4191 BFGS: 310 18:23:21 -142.478755 0.4177 BFGS: 311 18:23:22 -142.488489 0.4163 BFGS: 312 18:23:24 -142.498206 0.4149 BFGS: 313 18:23:25 -142.507905 0.4135 BFGS: 314 18:23:26 -142.517584 0.4121 BFGS: 315 18:23:27 -142.527243 0.4106 BFGS: 316 18:23:28 -142.536881 0.4091 BFGS: 317 18:23:30 -142.546498 0.4130 BFGS: 318 18:23:31 -142.556093 0.4190 BFGS: 319 18:23:32 -142.565664 0.4251 BFGS: 320 18:23:32 -142.575212 0.4312 BFGS: 321 18:23:33 -142.584735 0.4374 BFGS: 322 18:23:35 -142.594232 0.4437 BFGS: 323 18:23:35 -142.603702 0.4501 BFGS: 324 18:23:36 -142.613146 0.4566 BFGS: 325 18:23:37 -142.622561 0.4631 BFGS: 326 18:23:38 -142.631947 0.4698 BFGS: 327 18:23:39 -142.641303 0.4765 BFGS: 328 18:23:40 -142.650629 0.4833 BFGS: 329 18:23:41 -142.659923 0.4902 BFGS: 330 18:23:42 -142.669185 0.4972 BFGS: 331 18:23:43 -142.678414 0.5043 BFGS: 332 18:23:44 -142.687608 0.5114 BFGS: 333 18:23:45 -142.696768 0.5186 BFGS: 334 18:23:47 -142.705891 0.5260 BFGS: 335 18:23:48 -142.714978 0.5334 BFGS: 336 18:23:49 -142.724028 0.5409 BFGS: 337 18:23:51 -142.733039 0.5484 BFGS: 338 18:23:53 -142.742011 0.5561 BFGS: 339 18:23:53 -142.750943 0.5638 BFGS: 340 18:23:54 -142.759835 0.5717 BFGS: 341 18:23:55 -142.768684 0.5796 BFGS: 342 18:23:56 -142.777491 0.5875 BFGS: 343 18:23:56 -142.786254 0.5956 BFGS: 344 18:23:57 -142.794974 0.6037 BFGS: 345 18:23:57 -142.803648 0.6119 BFGS: 346 18:23:58 -142.812277 0.6202 BFGS: 347 18:24:00 -142.820859 0.6285 BFGS: 348 18:24:00 -142.829393 0.6370 BFGS: 349 18:24:01 -142.837880 0.6454 BFGS: 350 18:24:02 -142.846318 0.6540 BFGS: 351 18:24:03 -142.854706 0.6626 BFGS: 352 18:24:04 -142.863044 0.6712 BFGS: 353 18:24:05 -142.871332 0.6799 BFGS: 354 18:24:07 -142.879568 0.6887 BFGS: 355 18:24:07 -142.887752 0.6974 BFGS: 356 18:24:08 -142.895884 0.7063 BFGS: 357 18:24:09 -142.903963 0.7151 BFGS: 358 18:24:10 -142.911277 0.7245 BFGS: 359 18:24:11 -142.919242 0.7334 BFGS: 360 18:24:11 -142.927153 0.7423 BFGS: 361 18:24:12 -142.935009 0.7512 BFGS: 362 18:24:13 -142.942812 0.7602 BFGS: 363 18:24:14 -142.950562 0.7692 BFGS: 364 18:24:15 -142.958292 0.7214 BFGS: 365 18:24:15 -142.965388 0.7307 BFGS: 366 18:24:16 -142.968099 0.7466 BFGS: 367 18:24:16 -142.974978 0.7555 BFGS: 368 18:24:17 -142.981778 0.7643 BFGS: 369 18:24:18 -142.988501 0.7732 BFGS: 370 18:24:19 -142.995079 0.7819 BFGS: 371 18:24:19 -143.000563 0.7909 BFGS: 372 18:24:20 -143.006529 0.7994 BFGS: 373 18:24:21 -143.012579 0.8074 BFGS: 374 18:24:22 -143.018480 0.8152 BFGS: 375 18:24:22 -143.024242 0.8228 BFGS: 376 18:24:23 -143.029877 0.8300 BFGS: 377 18:24:25 -143.035397 0.8370 BFGS: 378 18:24:26 -143.040815 0.8436 BFGS: 379 18:24:29 -143.046142 0.8499 BFGS: 380 18:24:31 -143.051393 0.8559 BFGS: 381 18:24:32 -143.056579 0.8616 BFGS: 382 18:24:33 -143.060810 0.8684 BFGS: 383 18:24:33 -143.065906 0.8733 BFGS: 384 18:24:34 -143.067582 0.8821 BFGS: 385 18:24:35 -143.072647 0.8861 BFGS: 386 18:24:36 -143.077724 0.8899 BFGS: 387 18:24:37 -143.082829 0.8932 BFGS: 388 18:24:37 -143.087975 0.8963 BFGS: 389 18:24:38 -143.093316 0.9544 BFGS: 390 18:24:39 -143.098719 0.9565 BFGS: 391 18:24:39 -143.104154 0.9587 BFGS: 392 18:24:40 -143.109629 0.9608 BFGS: 393 18:24:41 -143.115155 0.9628 BFGS: 394 18:24:42 -143.120742 0.9647 BFGS: 395 18:24:43 -143.126401 0.9665 BFGS: 396 18:24:44 -143.132147 0.9681 BFGS: 397 18:24:44 -143.137991 0.9696 BFGS: 398 18:24:45 -143.143950 0.9710 BFGS: 399 18:24:46 -143.150038 0.9723 BFGS: 400 18:24:47 -143.156271 0.9734 BFGS: 401 18:24:49 -143.162665 0.9745 BFGS: 402 18:24:49 -143.169237 0.9755 BFGS: 403 18:24:50 -143.176004 0.9764 BFGS: 404 18:24:51 -143.182983 0.9773 BFGS: 405 18:24:52 -143.190190 0.9782 BFGS: 406 18:24:53 -143.193780 0.9836 BFGS: 407 18:24:54 -143.196840 0.9894 BFGS: 408 18:24:55 -143.205025 0.9899 BFGS: 409 18:24:56 -143.213520 0.9906 BFGS: 410 18:24:57 -143.226179 0.9871 BFGS: 411 18:24:58 -143.235224 0.9886 BFGS: 412 18:25:00 -143.244599 0.9903 BFGS: 413 18:25:01 -143.254320 0.9923 BFGS: 414 18:25:05 -143.264398 0.9947 BFGS: 415 18:25:06 -143.274846 0.9973 BFGS: 416 18:25:09 -143.285673 1.0004 BFGS: 417 18:25:10 -143.296889 1.0038 BFGS: 418 18:25:10 -143.308501 1.0077 BFGS: 419 18:25:11 -143.320514 1.0121 BFGS: 420 18:25:12 -143.332933 1.0169 BFGS: 421 18:25:13 -143.345758 1.0221 BFGS: 422 18:25:14 -143.358992 1.0278 BFGS: 423 18:25:16 -143.372633 1.0339 BFGS: 424 18:25:18 -143.386679 1.0405 BFGS: 425 18:25:18 -143.405564 1.0432 BFGS: 426 18:25:20 -143.420215 1.0507 BFGS: 427 18:25:22 -143.435252 1.0584 BFGS: 428 18:25:23 -143.450672 1.0664 BFGS: 429 18:25:24 -143.466469 1.0746 BFGS: 430 18:25:25 -143.482637 1.0828 BFGS: 431 18:25:26 -143.499171 1.0912 BFGS: 432 18:25:26 -143.514458 0.9606 BFGS: 433 18:25:27 -143.533114 0.9326 BFGS: 434 18:25:29 -143.553379 0.9140 BFGS: 435 18:25:31 -143.572920 0.8992 BFGS: 436 18:25:31 -143.592690 0.8846 BFGS: 437 18:25:32 -143.612670 0.8691 BFGS: 438 18:25:32 -143.632860 0.8523 BFGS: 439 18:25:33 -143.655783 0.8311 BFGS: 440 18:25:35 -143.676252 0.8100 BFGS: 441 18:25:35 -143.696970 0.7859 BFGS: 442 18:25:36 -143.722064 0.7541 BFGS: 443 18:25:37 -143.743101 0.7224 BFGS: 444 18:25:39 -143.764798 0.6852 BFGS: 445 18:25:39 -143.777137 0.6143 BFGS: 446 18:25:41 -143.801076 0.5538 BFGS: 447 18:25:42 -143.825940 0.4754 BFGS: 448 18:25:43 -143.853208 0.3643 BFGS: 449 18:25:44 -143.876144 0.2412 BFGS: 450 18:25:45 -143.890840 0.1682 BFGS: 451 18:25:46 -143.903606 0.1324 BFGS: 452 18:25:46 -143.915845 0.1258 BFGS: 453 18:25:47 -143.927750 0.1185 BFGS: 454 18:25:48 -143.939259 0.1118 BFGS: 455 18:25:50 -143.950274 0.1091 BFGS: 456 18:25:51 -143.960715 0.1061 BFGS: 457 18:25:52 -143.970535 0.1029 BFGS: 458 18:25:53 -143.979715 0.1011 BFGS: 459 18:25:54 -143.988264 0.0992 BFGS: 460 18:25:55 -143.996206 0.0969 BFGS: 461 18:25:56 -144.003575 0.0941 BFGS: 462 18:25:56 -144.010409 0.0912 BFGS: 463 18:25:58 -144.016460 0.0949 BFGS: 464 18:25:59 -144.022452 0.0873 BFGS: 465 18:26:01 -144.027854 0.0808 BFGS: 466 18:26:02 -144.032777 0.0753 BFGS: 467 18:26:04 -144.037297 0.0704 BFGS: 468 18:26:05 -144.041468 0.0660 BFGS: 469 18:26:06 -144.045332 0.0621 BFGS: 470 18:26:07 -144.049818 0.0589 BFGS: 471 18:26:10 -144.053160 0.0564 BFGS: 472 18:26:11 -144.056279 0.0552 BFGS: 473 18:26:12 -144.059196 0.0541 BFGS: 474 18:26:12 -144.061928 0.0530 BFGS: 475 18:26:13 -144.064491 0.0520 BFGS: 476 18:26:14 -144.066899 0.0511 BFGS: 477 18:26:15 -144.069164 0.0501 BFGS: 478 18:26:16 -144.071298 0.0493 BFGS: 479 18:26:17 -144.073310 0.0485 BFGS: 480 18:26:18 -144.075211 0.0477 BFGS: 481 18:26:19 -144.077008 0.0469 BFGS: 482 18:26:21 -144.078710 0.0462 BFGS: 483 18:26:21 -144.080323 0.0455 BFGS: 484 18:26:23 -144.081854 0.0449 BFGS: 485 18:26:23 -144.084038 0.0445 BFGS: 486 18:26:24 -144.085421 0.0451 BFGS: 487 18:26:25 -144.086866 0.0458 BFGS: 488 18:26:27 -144.088123 0.0465 BFGS: 489 18:26:28 -144.089324 0.0473 BFGS: 490 18:26:29 -144.090473 0.0480 BFGS: 491 18:26:31 -144.091575 0.0487 BFGS: 492 18:26:32 -144.092632 0.0495 BFGS: 493 18:26:34 -144.093648 0.0501 BFGS: 494 18:26:35 -144.094626 0.0508 BFGS: 495 18:26:36 -144.095568 0.0513 BFGS: 496 18:26:36 -144.096478 0.0518 BFGS: 497 18:26:37 -144.097357 0.0523 BFGS: 498 18:26:38 -144.098207 0.0526 BFGS: 499 18:26:39 -144.099031 0.0529 BFGS: 500 18:26:41 -144.099831 0.0530 BFGS: 501 18:26:42 -144.100607 0.0531 BFGS: 502 18:26:43 -144.101362 0.0531 BFGS: 503 18:26:44 -144.102096 0.0529 BFGS: 504 18:26:45 -144.102811 0.0527 BFGS: 505 18:26:46 -144.103509 0.0524 BFGS: 506 18:26:48 -144.104189 0.0519 BFGS: 507 18:26:49 -144.104854 0.0514 BFGS: 508 18:26:51 -144.105503 0.0507 BFGS: 509 18:26:52 -144.106137 0.0500 BFGS: 510 18:26:54 -144.106758 0.0491 BFGS: 511 18:26:54 -144.107365 0.0481 BFGS: 512 18:26:55 -144.107958 0.0469 BFGS: 513 18:26:56 -144.108539 0.0457 BFGS: 514 18:26:57 -144.109107 0.0443 BFGS: 515 18:26:58 -144.109663 0.0429 BFGS: 516 18:26:59 -144.110207 0.0412 BFGS: 517 18:27:00 -144.110739 0.0395 BFGS: 518 18:27:01 -144.111258 0.0376 BFGS: 519 18:27:01 -144.111764 0.0356 BFGS: 520 18:27:02 -144.112258 0.0338 BFGS: 521 18:27:02 -144.112739 0.0337 BFGS: 522 18:27:03 -144.113207 0.0337 BFGS: 523 18:27:04 -144.113661 0.0337 BFGS: 524 18:27:05 -144.114100 0.0337 BFGS: 525 18:27:05 -144.114524 0.0337 BFGS: 526 18:27:06 -144.114933 0.0338 BFGS: 527 18:27:06 -144.115325 0.0339 BFGS: 528 18:27:07 -144.115701 0.0341 BFGS: 529 18:27:08 -144.116060 0.0343 BFGS: 530 18:27:08 -144.116406 0.0347 BFGS: 531 18:27:09 -144.116700 0.0352 BFGS: 532 18:27:10 -144.116920 0.0358 BFGS: 533 18:27:12 -144.117192 0.0365 BFGS: 534 18:27:13 -144.117369 0.0368 BFGS: 535 18:27:14 -144.117514 0.0369 BFGS: 536 18:27:15 -144.117634 0.0369 BFGS: 537 18:27:15 -144.117736 0.0367 BFGS: 538 18:27:16 -144.117828 0.0363 BFGS: 539 18:27:17 -144.117932 0.0355 BFGS: 540 18:27:18 -144.118089 0.0341 BFGS: 541 18:27:19 -144.118392 0.0314 BFGS: 542 18:27:21 -144.118891 0.0310 BFGS: 543 18:27:22 -144.119180 0.0351 BFGS: 544 18:27:22 -144.119459 0.0375 BFGS: 545 18:27:24 -144.119761 0.0390 BFGS: 546 18:27:25 -144.120100 0.0398 BFGS: 547 18:27:26 -144.120489 0.0401 BFGS: 548 18:27:27 -144.120936 0.0399 BFGS: 549 18:27:28 -144.121453 0.0390 BFGS: 550 18:27:29 -144.122050 0.0376 BFGS: 551 18:27:30 -144.122742 0.0354 BFGS: 552 18:27:32 -144.123543 0.0323 BFGS: 553 18:27:33 -144.124478 0.0282 BFGS: 554 18:27:33 -144.125446 0.0240 BFGS: 555 18:27:34 -144.126358 0.0239 BFGS: 556 18:27:35 -144.127215 0.0239 BFGS: 557 18:27:37 -144.128016 0.0241 BFGS: 558 18:27:38 -144.128756 0.0243 BFGS: 559 18:27:39 -144.129431 0.0247 BFGS: 560 18:27:40 -144.130037 0.0251 BFGS: 561 18:27:41 -144.130489 0.0289 BFGS: 562 18:27:41 -144.130779 0.0334 BFGS: 563 18:27:42 -144.131003 0.0367 BFGS: 564 18:27:43 -144.131195 0.0390 BFGS: 565 18:27:44 -144.131372 0.0405 BFGS: 566 18:27:44 -144.131541 0.0414 BFGS: 567 18:27:45 -144.131704 0.0415 BFGS: 568 18:27:46 -144.131864 0.0410 BFGS: 569 18:27:48 -144.132021 0.0397 BFGS: 570 18:27:49 -144.132175 0.0376 BFGS: 571 18:27:50 -144.132325 0.0343 BFGS: 572 18:27:51 -144.132472 0.0294 BFGS: 573 18:27:52 -144.132615 0.0216 BFGS: 574 18:27:53 -144.132732 0.0102 BFGS: 575 18:27:53 -144.132810 0.0046 BFGS: 576 18:27:55 -144.132879 0.0018 BFGS: 577 18:27:57 -144.132907 0.0014 BFGS: 578 18:27:59 -144.132910 0.0008 BFGS: 579 18:28:00 -144.132911 0.0005 BFGS: 580 18:28:01 -144.132912 0.0004 BFGS: 581 18:28:02 -144.132913 0.0003 BFGS: 582 18:28:03 -144.132913 0.0002 BFGS: 583 18:28:03 -144.132914 0.0001 BFGS: 584 18:28:04 -144.132914 0.0000 BFGS: 585 18:28:05 -144.132914 0.0000 BFGS: 586 18:28:06 -144.132914 0.0000 BFGS: 587 18:28:06 -144.132914 0.0000 BFGS: 588 18:28:07 -144.132914 0.0000 BFGS: 589 18:28:08 -144.132914 0.0000 BFGS: 590 18:28:09 -144.132914 0.0000 BFGS: 591 18:28:09 -144.132914 0.0000 BFGS: 592 18:28:10 -144.132914 0.0000 BFGS: 593 18:28:11 -144.132914 0.0000 BFGS: 594 18:28:12 -144.132914 0.0000 BFGS: 595 18:28:14 -144.132914 0.0000 Minimization converged after 595 steps. Maximum force component: 8.119210648945543e-09 eV/Angstrom Maximum stress component: 1.4791466361045316e-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 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 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] [0.00000000e+00 8.38543525e-01 2.50000000e-01] [8.92261089e-36 1.61456475e-01 2.50000000e-01] [5.00000000e-01 3.38543525e-01 7.50000000e-01] [5.00000000e-01 6.61456475e-01 7.50000000e-01] [2.49171281e-35 1.61456475e-01 7.50000000e-01] [0.00000000e+00 8.38543525e-01 7.50000000e-01] [5.00000000e-01 6.61456475e-01 2.50000000e-01] [5.00000000e-01 3.38543525e-01 2.50000000e-01] [1.93354510e-01 7.51218807e-36 2.50000000e-01] [8.06645490e-01 8.56593375e-36 2.50000000e-01] [3.06645490e-01 5.00000000e-01 7.50000000e-01] [6.93354510e-01 5.00000000e-01 7.50000000e-01] [8.06645490e-01 0.00000000e+00 7.50000000e-01] [1.93354510e-01 0.00000000e+00 7.50000000e-01] [6.93354510e-01 5.00000000e-01 2.50000000e-01] [3.06645490e-01 5.00000000e-01 2.50000000e-01] [6.51040985e-01 3.53184736e-01 8.26116245e-01] [3.48959015e-01 6.46815264e-01 8.26116245e-01] [8.48959015e-01 8.53184736e-01 1.73883755e-01] [1.51040985e-01 1.46815264e-01 1.73883755e-01] [1.51040985e-01 8.53184736e-01 3.26116245e-01] [8.48959015e-01 1.46815264e-01 3.26116245e-01] [3.48959015e-01 3.53184736e-01 6.73883755e-01] [6.51040985e-01 6.46815264e-01 6.73883755e-01] [3.48959015e-01 6.46815264e-01 1.73883755e-01] [6.51040985e-01 3.53184736e-01 1.73883755e-01] [1.51040985e-01 1.46815264e-01 8.26116245e-01] [8.48959015e-01 8.53184736e-01 8.26116245e-01] [8.48959015e-01 1.46815264e-01 6.73883755e-01] [1.51040985e-01 8.53184736e-01 6.73883755e-01] [6.51040985e-01 6.46815264e-01 3.26116245e-01] [3.48959015e-01 3.53184736e-01 3.26116245e-01]] cellpar = Cell([[6.9088501234948385, -1.768729660118709e-37, 0.0], [1.0113073490982999e-37, 7.4111264240988355, 0.0], [0.0, 0.0, 8.227140731804118]]) 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] [-1.71322129e-58 -1.25549365e-20 -1.04529889e-20] [ 2.54025833e-21 -2.28263213e-20 -3.13725773e-21] [-9.58954662e-21 -2.83237038e-20 -1.75985868e-20] [ 5.54038485e-21 1.59511449e-20 -6.03292621e-21] [-1.78418144e-20 2.47727043e-20 -8.11195492e-21] [ 1.75560710e-20 1.25549365e-20 0.00000000e+00] [-1.17040474e-20 2.51098730e-20 -1.39373185e-20] [ 9.90386430e-21 1.23740915e-20 2.37165796e-21] [-7.83455003e-30 4.28814081e-09 -1.62251742e-30] [-5.85151038e-47 -4.28814081e-09 -1.62251742e-30] [ 5.85151038e-47 4.28814081e-09 -8.11258711e-31] [ 1.19221414e-30 -4.28814081e-09 -8.11258711e-31] [-5.85151038e-47 -4.28814081e-09 3.24503484e-30] [ 1.29440392e-29 4.28814081e-09 4.86755226e-30] [ 2.38442827e-30 -4.28814081e-09 4.86755226e-30] [ 2.18004870e-29 4.28814081e-09 4.86755226e-30] [-7.07170760e-10 -4.67707832e-29 1.29801394e-29] [ 7.07170760e-10 6.57714139e-29 7.30132840e-30] [ 7.07170760e-10 6.32136367e-29 4.05629355e-30] [-7.07170760e-10 -8.47720445e-29 -4.86755226e-30] [ 7.07170760e-10 2.89805292e-29 -6.49006969e-30] [-7.07170760e-10 4.67707832e-29 -2.59602787e-29] [-7.07170760e-10 9.35415664e-29 -6.49006969e-30] [ 7.07170760e-10 2.33853916e-29 6.49006969e-30] [ 2.87205486e-09 -8.11921065e-09 1.62265274e-10] [-2.87205486e-09 8.11921065e-09 1.62265274e-10] [-2.87205486e-09 -8.11921065e-09 -1.62265274e-10] [ 2.87205486e-09 8.11921065e-09 -1.62265274e-10] [ 2.87205486e-09 -8.11921065e-09 1.62265274e-10] [-2.87205486e-09 8.11921065e-09 1.62265274e-10] [-2.87205486e-09 -8.11921065e-09 -1.62265274e-10] [ 2.87205486e-09 8.11921065e-09 -1.62265274e-10] [-2.87205486e-09 8.11921065e-09 -1.62265274e-10] [ 2.87205486e-09 -8.11921065e-09 -1.62265274e-10] [ 2.87205486e-09 8.11921065e-09 1.62265274e-10] [-2.87205486e-09 -8.11921065e-09 1.62265274e-10] [-2.87205486e-09 8.11921065e-09 -1.62265274e-10] [ 2.87205486e-09 -8.11921065e-09 -1.62265274e-10] [ 2.87205486e-09 8.11921065e-09 1.62265274e-10] [-2.87205486e-09 -8.11921065e-09 1.62265274e-10]] stress = [ 1.47914664e-10 7.46640096e-11 -1.46582543e-10 0.00000000e+00 0.00000000e+00 1.00969538e-27] energy per atom = -2.966554842962537 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0