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 16:15:02 -136.096029 1.902882 BFGS: 1 16:15:03 -136.976861 1.674337 BFGS: 2 16:15:04 -137.672960 1.343327 BFGS: 3 16:15:04 -138.118061 0.962160 BFGS: 4 16:15:05 -138.498140 1.338931 BFGS: 5 16:15:05 -138.765749 1.573574 BFGS: 6 16:15:06 -139.153184 0.577295 BFGS: 7 16:15:07 -139.192415 0.596197 BFGS: 8 16:15:09 -139.234882 0.620659 BFGS: 9 16:15:10 -139.248651 0.622225 BFGS: 10 16:15:11 -139.290390 0.621307 BFGS: 11 16:15:12 -139.325413 0.621525 BFGS: 12 16:15:12 -139.367419 0.615595 BFGS: 13 16:15:13 -139.409364 0.609257 BFGS: 14 16:15:14 -139.451324 0.602262 BFGS: 15 16:15:14 -139.493131 0.594709 BFGS: 16 16:15:15 -139.534636 0.586693 BFGS: 17 16:15:15 -139.575713 0.578288 BFGS: 18 16:15:16 -139.616254 0.569550 BFGS: 19 16:15:17 -139.656167 0.560517 BFGS: 20 16:15:18 -139.695371 0.551200 BFGS: 21 16:15:19 -139.733625 0.536430 BFGS: 22 16:15:21 -139.770637 0.526097 BFGS: 23 16:15:21 -139.807843 0.511837 BFGS: 24 16:15:21 -139.843333 0.499657 BFGS: 25 16:15:22 -139.877650 0.488521 BFGS: 26 16:15:23 -139.910952 0.477999 BFGS: 27 16:15:24 -139.943309 0.467730 BFGS: 28 16:15:24 -139.974402 0.450670 BFGS: 29 16:15:25 -140.004999 0.440199 BFGS: 30 16:15:26 -140.034954 0.430484 BFGS: 31 16:15:27 -140.064058 0.421193 BFGS: 32 16:15:29 -140.092255 0.412233 BFGS: 33 16:15:29 -140.119567 0.403579 BFGS: 34 16:15:30 -140.146037 0.395216 BFGS: 35 16:15:30 -140.171665 0.380650 BFGS: 36 16:15:31 -140.196243 0.373456 BFGS: 37 16:15:31 -140.220154 0.366417 BFGS: 38 16:15:32 -140.243398 0.359532 BFGS: 39 16:15:33 -140.265992 0.352807 BFGS: 40 16:15:34 -140.287955 0.346250 BFGS: 41 16:15:35 -140.309305 0.339863 BFGS: 42 16:15:36 -140.330061 0.333648 BFGS: 43 16:15:36 -140.350239 0.327606 BFGS: 44 16:15:37 -140.369854 0.321736 BFGS: 45 16:15:37 -140.388920 0.316037 BFGS: 46 16:15:38 -140.407544 0.310507 BFGS: 47 16:15:40 -140.425551 0.305150 BFGS: 48 16:15:41 -140.443050 0.299958 BFGS: 49 16:15:42 -140.460053 0.294932 BFGS: 50 16:15:43 -140.476572 0.290069 BFGS: 51 16:15:44 -140.492778 0.285378 BFGS: 52 16:15:45 -140.510409 0.285868 BFGS: 53 16:15:46 -140.526954 0.283506 BFGS: 54 16:15:47 -140.542858 0.280125 BFGS: 55 16:15:48 -140.558216 0.276325 BFGS: 56 16:15:49 -140.573072 0.272368 BFGS: 57 16:15:51 -140.587456 0.268382 BFGS: 58 16:15:51 -140.601394 0.264436 BFGS: 59 16:15:52 -140.615237 0.260553 BFGS: 60 16:15:53 -140.628331 0.256804 BFGS: 61 16:15:54 -140.641038 0.253167 BFGS: 62 16:15:55 -140.653373 0.249665 BFGS: 63 16:15:56 -140.665349 0.246306 BFGS: 64 16:15:57 -140.676872 0.239210 BFGS: 65 16:15:58 -140.687584 0.235825 BFGS: 66 16:15:59 -140.698056 0.232670 BFGS: 67 16:16:00 -140.708598 0.229694 BFGS: 68 16:16:01 -140.718544 0.226941 BFGS: 69 16:16:02 -140.728241 0.224366 BFGS: 70 16:16:03 -140.737698 0.221965 BFGS: 71 16:16:04 -140.746913 0.219721 BFGS: 72 16:16:05 -140.755603 0.217260 BFGS: 73 16:16:06 -140.763660 0.206091 BFGS: 74 16:16:07 -140.772104 0.203482 BFGS: 75 16:16:07 -140.779891 0.201570 BFGS: 76 16:16:08 -140.787470 0.200040 BFGS: 77 16:16:09 -140.794867 0.198816 BFGS: 78 16:16:11 -140.802090 0.197781 BFGS: 79 16:16:12 -140.755935 0.206287 BFGS: 80 16:16:13 -140.764429 0.208327 BFGS: 81 16:16:14 -140.772676 0.209578 BFGS: 82 16:16:15 -140.780732 0.210304 BFGS: 83 16:16:16 -140.788618 0.210727 BFGS: 84 16:16:16 -140.796346 0.210959 BFGS: 85 16:16:17 -140.803920 0.211074 BFGS: 86 16:16:18 -140.811346 0.211122 BFGS: 87 16:16:19 -140.818628 0.211128 BFGS: 88 16:16:19 -140.825770 0.211123 BFGS: 89 16:16:20 -140.832775 0.211088 BFGS: 90 16:16:21 -140.839650 0.211101 BFGS: 91 16:16:22 -140.846373 0.210614 BFGS: 92 16:16:23 -140.852988 0.211156 BFGS: 93 16:16:23 -140.859464 0.211183 BFGS: 94 16:16:24 -140.865822 0.211202 BFGS: 95 16:16:25 -140.872256 0.211089 BFGS: 96 16:16:26 -140.878377 0.211135 BFGS: 97 16:16:27 -140.884393 0.211150 BFGS: 98 16:16:27 -140.894013 0.218900 BFGS: 99 16:16:28 -140.899772 0.224985 BFGS: 100 16:16:29 -140.905428 0.229776 BFGS: 101 16:16:30 -140.910990 0.233075 BFGS: 102 16:16:30 -140.916464 0.250653 BFGS: 103 16:16:31 -140.921836 0.233278 BFGS: 104 16:16:32 -140.927133 0.237886 BFGS: 105 16:16:33 -140.932351 0.242966 BFGS: 106 16:16:34 -140.937492 0.249008 BFGS: 107 16:16:35 -140.942558 0.268127 BFGS: 108 16:16:36 -140.947542 0.252824 BFGS: 109 16:16:36 -140.954605 0.259877 BFGS: 110 16:16:37 -140.959440 0.279330 BFGS: 111 16:16:37 -140.964203 0.265917 BFGS: 112 16:16:38 -140.968905 0.285427 BFGS: 113 16:16:38 -140.973545 0.275763 BFGS: 114 16:16:39 -140.978127 0.291729 BFGS: 115 16:16:40 -140.982660 0.294902 BFGS: 116 16:16:40 -140.987143 0.298048 BFGS: 117 16:16:41 -140.991583 0.301084 BFGS: 118 16:16:41 -140.995980 0.304095 BFGS: 119 16:16:42 -141.005926 0.311527 BFGS: 120 16:16:42 -141.010349 0.312894 BFGS: 121 16:16:43 -141.014585 0.314917 BFGS: 122 16:16:44 -141.018787 0.317287 BFGS: 123 16:16:44 -141.022961 0.319830 BFGS: 124 16:16:45 -141.028070 0.322555 BFGS: 125 16:16:45 -141.032196 0.325224 BFGS: 126 16:16:46 -141.036305 0.327886 BFGS: 127 16:16:47 -141.040397 0.330531 BFGS: 128 16:16:47 -141.044475 0.333151 BFGS: 129 16:16:48 -141.048541 0.335743 BFGS: 130 16:16:48 -141.052598 0.338305 BFGS: 131 16:16:49 -141.061102 0.344766 BFGS: 132 16:16:49 -141.065139 0.346045 BFGS: 133 16:16:50 -141.069603 0.347815 BFGS: 134 16:16:50 -141.073625 0.349787 BFGS: 135 16:16:51 -141.077650 0.351895 BFGS: 136 16:16:51 -141.081677 0.354073 BFGS: 137 16:16:52 -141.085709 0.356284 BFGS: 138 16:16:52 -141.089750 0.358504 BFGS: 139 16:16:53 -141.093800 0.360717 BFGS: 140 16:16:53 -141.097862 0.362917 BFGS: 141 16:16:54 -141.101937 0.365097 BFGS: 142 16:16:54 -141.106704 0.367323 BFGS: 143 16:16:54 -141.110813 0.369466 BFGS: 144 16:16:55 -141.114940 0.371576 BFGS: 145 16:16:55 -141.119087 0.373656 BFGS: 146 16:16:56 -141.123256 0.375708 BFGS: 147 16:16:56 -141.127447 0.377731 BFGS: 148 16:16:57 -141.131663 0.379726 BFGS: 149 16:16:58 -141.135905 0.381694 BFGS: 150 16:16:58 -141.140174 0.383635 BFGS: 151 16:16:59 -141.144472 0.385549 BFGS: 152 16:16:59 -141.148800 0.387437 BFGS: 153 16:17:00 -141.153275 0.389381 BFGS: 154 16:17:00 -141.157676 0.391197 BFGS: 155 16:17:00 -141.162110 0.392997 BFGS: 156 16:17:01 -141.166579 0.394776 BFGS: 157 16:17:02 -141.171085 0.396533 BFGS: 158 16:17:02 -141.175630 0.398266 BFGS: 159 16:17:03 -141.180214 0.399978 BFGS: 160 16:17:03 -141.184838 0.401684 BFGS: 161 16:17:04 -141.189512 0.403315 BFGS: 162 16:17:05 -141.194227 0.404929 BFGS: 163 16:17:05 -141.198983 0.406522 BFGS: 164 16:17:06 -141.203783 0.408091 BFGS: 165 16:17:06 -141.208626 0.409637 BFGS: 166 16:17:07 -141.213514 0.411160 BFGS: 167 16:17:07 -141.218448 0.412660 BFGS: 168 16:17:08 -141.223429 0.414137 BFGS: 169 16:17:09 -141.228458 0.415592 BFGS: 170 16:17:09 -141.233536 0.417025 BFGS: 171 16:17:10 -141.238663 0.418435 BFGS: 172 16:17:10 -141.243840 0.419825 BFGS: 173 16:17:11 -141.249069 0.421193 BFGS: 174 16:17:12 -141.254349 0.422539 BFGS: 175 16:17:13 -141.259682 0.423864 BFGS: 176 16:17:13 -141.265069 0.425168 BFGS: 177 16:17:14 -141.270510 0.426451 BFGS: 178 16:17:15 -141.276006 0.427713 BFGS: 179 16:17:16 -141.281557 0.428955 BFGS: 180 16:17:17 -141.287165 0.430175 BFGS: 181 16:17:18 -141.292829 0.431375 BFGS: 182 16:17:19 -141.298552 0.432555 BFGS: 183 16:17:19 -141.304332 0.433714 BFGS: 184 16:17:20 -141.310171 0.434852 BFGS: 185 16:17:20 -141.316070 0.435970 BFGS: 186 16:17:21 -141.322028 0.437068 BFGS: 187 16:17:21 -141.328047 0.438146 BFGS: 188 16:17:21 -141.334127 0.439203 BFGS: 189 16:17:22 -141.340268 0.440240 BFGS: 190 16:17:22 -141.346471 0.441258 BFGS: 191 16:17:23 -141.352737 0.442255 BFGS: 192 16:17:23 -141.359065 0.443232 BFGS: 193 16:17:24 -141.365457 0.444189 BFGS: 194 16:17:24 -141.371912 0.445127 BFGS: 195 16:17:25 -141.378431 0.446044 BFGS: 196 16:17:25 -141.385014 0.446941 BFGS: 197 16:17:25 -141.391663 0.447819 BFGS: 198 16:17:26 -141.399215 0.444707 BFGS: 199 16:17:26 -141.408055 0.445394 BFGS: 200 16:17:27 -141.416958 0.445881 BFGS: 201 16:17:27 -141.425907 0.446325 BFGS: 202 16:17:28 -141.434891 0.446778 BFGS: 203 16:17:28 -141.443900 0.447255 BFGS: 204 16:17:29 -141.452932 0.447758 BFGS: 205 16:17:29 -141.461982 0.448281 BFGS: 206 16:17:30 -141.471048 0.448817 BFGS: 207 16:17:30 -141.480130 0.449359 BFGS: 208 16:17:31 -141.489227 0.449903 BFGS: 209 16:17:31 -141.498338 0.450443 BFGS: 210 16:17:32 -141.507464 0.450975 BFGS: 211 16:17:32 -141.516605 0.451499 BFGS: 212 16:17:33 -141.525760 0.452011 BFGS: 213 16:17:33 -141.534929 0.452510 BFGS: 214 16:17:34 -141.544114 0.452996 BFGS: 215 16:17:34 -141.553313 0.453467 BFGS: 216 16:17:35 -141.562527 0.453923 BFGS: 217 16:17:35 -141.571756 0.454365 BFGS: 218 16:17:36 -141.581001 0.454790 BFGS: 219 16:17:36 -141.590260 0.455200 BFGS: 220 16:17:37 -141.599535 0.455595 BFGS: 221 16:17:37 -141.608825 0.455973 BFGS: 222 16:17:37 -141.618130 0.456335 BFGS: 223 16:17:38 -141.627451 0.456682 BFGS: 224 16:17:39 -141.636788 0.457012 BFGS: 225 16:17:39 -141.646139 0.457325 BFGS: 226 16:17:40 -141.655507 0.457623 BFGS: 227 16:17:41 -141.664890 0.457904 BFGS: 228 16:17:42 -141.674288 0.458168 BFGS: 229 16:17:43 -141.683702 0.458416 BFGS: 230 16:17:43 -141.693131 0.458648 BFGS: 231 16:17:44 -141.702576 0.458862 BFGS: 232 16:17:44 -141.712036 0.459060 BFGS: 233 16:17:45 -141.721511 0.459242 BFGS: 234 16:17:46 -141.730942 0.459408 BFGS: 235 16:17:47 -141.740463 0.459957 BFGS: 236 16:17:48 -141.750004 0.460344 BFGS: 237 16:17:49 -141.759562 0.460620 BFGS: 238 16:17:50 -141.769136 0.460815 BFGS: 239 16:17:51 -141.778728 0.460952 BFGS: 240 16:17:51 -141.788387 0.461218 BFGS: 241 16:17:52 -141.798013 0.461230 BFGS: 242 16:17:52 -141.807653 0.461226 BFGS: 243 16:17:53 -141.817308 0.461206 BFGS: 244 16:17:53 -141.826978 0.461169 BFGS: 245 16:17:54 -141.836662 0.461115 BFGS: 246 16:17:55 -141.846360 0.461045 BFGS: 247 16:17:55 -141.856071 0.460957 BFGS: 248 16:17:56 -141.865796 0.460853 BFGS: 249 16:17:56 -141.875533 0.460732 BFGS: 250 16:17:57 -141.885283 0.460593 BFGS: 251 16:17:57 -141.895046 0.460437 BFGS: 252 16:17:58 -141.904820 0.460264 BFGS: 253 16:17:59 -141.914606 0.460073 BFGS: 254 16:18:00 -141.924403 0.459865 BFGS: 255 16:18:00 -141.934211 0.459639 BFGS: 256 16:18:01 -141.944030 0.459396 BFGS: 257 16:18:01 -141.953859 0.459135 BFGS: 258 16:18:02 -141.963699 0.458857 BFGS: 259 16:18:02 -141.973547 0.458561 BFGS: 260 16:18:03 -141.983406 0.458247 BFGS: 261 16:18:03 -141.993273 0.457915 BFGS: 262 16:18:04 -142.003148 0.457565 BFGS: 263 16:18:04 -142.013032 0.457197 BFGS: 264 16:18:05 -142.022924 0.456811 BFGS: 265 16:18:05 -142.032823 0.456407 BFGS: 266 16:18:06 -142.042729 0.455985 BFGS: 267 16:18:07 -142.052642 0.455545 BFGS: 268 16:18:08 -142.062561 0.455086 BFGS: 269 16:18:08 -142.072487 0.454609 BFGS: 270 16:18:09 -142.082418 0.454113 BFGS: 271 16:18:10 -142.092354 0.453598 BFGS: 272 16:18:11 -142.102295 0.453065 BFGS: 273 16:18:12 -142.112240 0.452514 BFGS: 274 16:18:13 -142.122189 0.451943 BFGS: 275 16:18:14 -142.132081 0.451177 BFGS: 276 16:18:15 -142.142034 0.450608 BFGS: 277 16:18:16 -142.151988 0.450008 BFGS: 278 16:18:17 -142.161945 0.449381 BFGS: 279 16:18:18 -142.171904 0.448730 BFGS: 280 16:18:18 -142.181864 0.448054 BFGS: 281 16:18:19 -142.191825 0.447357 BFGS: 282 16:18:19 -142.201787 0.446637 BFGS: 283 16:18:20 -142.211748 0.445897 BFGS: 284 16:18:21 -142.221709 0.445135 BFGS: 285 16:18:22 -142.231669 0.444352 BFGS: 286 16:18:23 -142.241628 0.443549 BFGS: 287 16:18:24 -142.251585 0.442725 BFGS: 288 16:18:25 -142.261539 0.441880 BFGS: 289 16:18:25 -142.271490 0.441014 BFGS: 290 16:18:26 -142.281438 0.440127 BFGS: 291 16:18:27 -142.291382 0.439219 BFGS: 292 16:18:27 -142.301321 0.438290 BFGS: 293 16:18:28 -142.311255 0.437340 BFGS: 294 16:18:29 -142.321183 0.436368 BFGS: 295 16:18:30 -142.331105 0.435374 BFGS: 296 16:18:30 -142.341020 0.434358 BFGS: 297 16:18:31 -142.350928 0.433320 BFGS: 298 16:18:31 -142.360828 0.432260 BFGS: 299 16:18:32 -142.370718 0.431177 BFGS: 300 16:18:33 -142.380600 0.430072 BFGS: 301 16:18:33 -142.390471 0.428943 BFGS: 302 16:18:34 -142.400332 0.427791 BFGS: 303 16:18:34 -142.410182 0.426614 BFGS: 304 16:18:35 -142.420019 0.425416 BFGS: 305 16:18:36 -142.429844 0.424193 BFGS: 306 16:18:36 -142.439656 0.422945 BFGS: 307 16:18:37 -142.449454 0.421673 BFGS: 308 16:18:38 -142.459237 0.420377 BFGS: 309 16:18:38 -142.469004 0.419054 BFGS: 310 16:18:39 -142.478756 0.417706 BFGS: 311 16:18:39 -142.488490 0.416333 BFGS: 312 16:18:40 -142.498207 0.414932 BFGS: 313 16:18:40 -142.507905 0.413505 BFGS: 314 16:18:41 -142.517584 0.412051 BFGS: 315 16:18:42 -142.527244 0.410569 BFGS: 316 16:18:43 -142.536882 0.409059 BFGS: 317 16:18:43 -142.546499 0.413031 BFGS: 318 16:18:44 -142.556094 0.419008 BFGS: 319 16:18:44 -142.565665 0.425066 BFGS: 320 16:18:45 -142.575213 0.431205 BFGS: 321 16:18:46 -142.584735 0.437426 BFGS: 322 16:18:46 -142.594233 0.443729 BFGS: 323 16:18:47 -142.603703 0.450116 BFGS: 324 16:18:48 -142.613147 0.456586 BFGS: 325 16:18:49 -142.622562 0.463140 BFGS: 326 16:18:50 -142.631948 0.469779 BFGS: 327 16:18:50 -142.641304 0.476503 BFGS: 328 16:18:51 -142.650630 0.483312 BFGS: 329 16:18:52 -142.659924 0.490206 BFGS: 330 16:18:52 -142.669186 0.497186 BFGS: 331 16:18:53 -142.678415 0.504252 BFGS: 332 16:18:54 -142.687609 0.511403 BFGS: 333 16:18:54 -142.696769 0.518639 BFGS: 334 16:18:55 -142.705893 0.525961 BFGS: 335 16:18:56 -142.714980 0.533367 BFGS: 336 16:18:56 -142.724029 0.540858 BFGS: 337 16:18:57 -142.733041 0.548432 BFGS: 338 16:18:58 -142.742013 0.556089 BFGS: 339 16:18:58 -142.750945 0.563828 BFGS: 340 16:18:59 -142.759836 0.571648 BFGS: 341 16:18:59 -142.768686 0.579548 BFGS: 342 16:19:00 -142.777493 0.587526 BFGS: 343 16:19:00 -142.786256 0.595582 BFGS: 344 16:19:01 -142.794975 0.603713 BFGS: 345 16:19:01 -142.803650 0.611917 BFGS: 346 16:19:02 -142.812278 0.620192 BFGS: 347 16:19:02 -142.820861 0.628537 BFGS: 348 16:19:03 -142.829395 0.636948 BFGS: 349 16:19:03 -142.837882 0.645424 BFGS: 350 16:19:04 -142.846320 0.653960 BFGS: 351 16:19:04 -142.854708 0.662554 BFGS: 352 16:19:05 -142.863047 0.671202 BFGS: 353 16:19:05 -142.871334 0.679901 BFGS: 354 16:19:06 -142.879570 0.688647 BFGS: 355 16:19:06 -142.887754 0.697436 BFGS: 356 16:19:07 -142.895886 0.706263 BFGS: 357 16:19:07 -142.903965 0.715123 BFGS: 358 16:19:08 -142.911280 0.724451 BFGS: 359 16:19:08 -142.919245 0.733360 BFGS: 360 16:19:09 -142.927155 0.742287 BFGS: 361 16:19:09 -142.935012 0.751228 BFGS: 362 16:19:10 -142.942815 0.760182 BFGS: 363 16:19:10 -142.950565 0.769157 BFGS: 364 16:19:11 -142.958295 0.721428 BFGS: 365 16:19:11 -142.965391 0.730687 BFGS: 366 16:19:11 -142.968102 0.746617 BFGS: 367 16:19:12 -142.974981 0.755450 BFGS: 368 16:19:12 -142.981781 0.764295 BFGS: 369 16:19:13 -142.988505 0.773136 BFGS: 370 16:19:13 -142.995082 0.781856 BFGS: 371 16:19:14 -143.000567 0.790902 BFGS: 372 16:19:14 -143.006532 0.799354 BFGS: 373 16:19:15 -143.012583 0.807409 BFGS: 374 16:19:15 -143.018484 0.815211 BFGS: 375 16:19:16 -143.024246 0.822745 BFGS: 376 16:19:16 -143.029881 0.829997 BFGS: 377 16:19:17 -143.035402 0.836952 BFGS: 378 16:19:17 -143.040820 0.843599 BFGS: 379 16:19:18 -143.046148 0.849925 BFGS: 380 16:19:18 -143.051398 0.855919 BFGS: 381 16:19:19 -143.056585 0.861571 BFGS: 382 16:19:19 -143.060816 0.868426 BFGS: 383 16:19:20 -143.065911 0.873296 BFGS: 384 16:19:20 -143.067587 0.882073 BFGS: 385 16:19:21 -143.072653 0.886131 BFGS: 386 16:19:21 -143.077730 0.889858 BFGS: 387 16:19:22 -143.082835 0.893238 BFGS: 388 16:19:22 -143.087981 0.896260 BFGS: 389 16:19:22 -143.093323 0.954342 BFGS: 390 16:19:23 -143.098725 0.956520 BFGS: 391 16:19:23 -143.104160 0.958694 BFGS: 392 16:19:24 -143.109635 0.960802 BFGS: 393 16:19:24 -143.115161 0.962812 BFGS: 394 16:19:25 -143.120748 0.964707 BFGS: 395 16:19:25 -143.126407 0.966476 BFGS: 396 16:19:26 -143.132153 0.968112 BFGS: 397 16:19:26 -143.137997 0.969621 BFGS: 398 16:19:27 -143.143956 0.971005 BFGS: 399 16:19:27 -143.150043 0.972269 BFGS: 400 16:19:29 -143.156276 0.973426 BFGS: 401 16:19:29 -143.162671 0.974488 BFGS: 402 16:19:30 -143.169243 0.975473 BFGS: 403 16:19:30 -143.176010 0.976392 BFGS: 404 16:19:31 -143.182988 0.977286 BFGS: 405 16:19:32 -143.190196 0.978172 BFGS: 406 16:19:33 -143.193785 0.983634 BFGS: 407 16:19:34 -143.196845 0.989364 BFGS: 408 16:19:34 -143.205030 0.989867 BFGS: 409 16:19:34 -143.213525 0.990588 BFGS: 410 16:19:34 -143.226184 0.987051 BFGS: 411 16:19:34 -143.235229 0.988564 BFGS: 412 16:19:35 -143.244604 0.990309 BFGS: 413 16:19:35 -143.254324 0.992326 BFGS: 414 16:19:35 -143.264402 0.994655 BFGS: 415 16:19:36 -143.274849 0.997330 BFGS: 416 16:19:36 -143.285677 1.000373 BFGS: 417 16:19:37 -143.296893 1.003834 BFGS: 418 16:19:38 -143.308504 1.007725 BFGS: 419 16:19:39 -143.320517 1.012062 BFGS: 420 16:19:40 -143.332935 1.016854 BFGS: 421 16:19:40 -143.345761 1.022103 BFGS: 422 16:19:41 -143.358995 1.027800 BFGS: 423 16:19:42 -143.372635 1.033933 BFGS: 424 16:19:42 -143.386681 1.040477 BFGS: 425 16:19:43 -143.405565 1.043177 BFGS: 426 16:19:44 -143.420217 1.050681 BFGS: 427 16:19:44 -143.435253 1.058432 BFGS: 428 16:19:44 -143.450673 1.066404 BFGS: 429 16:19:45 -143.466470 1.074545 BFGS: 430 16:19:45 -143.482638 1.082814 BFGS: 431 16:19:46 -143.499171 1.091164 BFGS: 432 16:19:46 -143.514460 0.960637 BFGS: 433 16:19:47 -143.533114 0.932590 BFGS: 434 16:19:47 -143.553377 0.913951 BFGS: 435 16:19:48 -143.572918 0.899158 BFGS: 436 16:19:49 -143.592687 0.884557 BFGS: 437 16:19:49 -143.612666 0.869143 BFGS: 438 16:19:49 -143.632855 0.852268 BFGS: 439 16:19:50 -143.655777 0.831130 BFGS: 440 16:19:50 -143.676245 0.810030 BFGS: 441 16:19:51 -143.696962 0.785881 BFGS: 442 16:19:52 -143.722056 0.754143 BFGS: 443 16:19:52 -143.743092 0.722409 BFGS: 444 16:19:53 -143.764788 0.685176 BFGS: 445 16:19:53 -143.777126 0.614286 BFGS: 446 16:19:54 -143.801064 0.553800 BFGS: 447 16:19:54 -143.825926 0.475503 BFGS: 448 16:19:54 -143.853190 0.364364 BFGS: 449 16:19:55 -143.876140 0.241178 BFGS: 450 16:19:55 -143.890839 0.168199 BFGS: 451 16:19:56 -143.903606 0.132459 BFGS: 452 16:19:56 -143.915845 0.125839 BFGS: 453 16:19:57 -143.927751 0.118459 BFGS: 454 16:19:57 -143.939261 0.111822 BFGS: 455 16:19:58 -143.950277 0.109120 BFGS: 456 16:19:58 -143.960718 0.106094 BFGS: 457 16:19:59 -143.970538 0.102859 BFGS: 458 16:19:59 -143.979719 0.101067 BFGS: 459 16:20:00 -143.988268 0.099200 BFGS: 460 16:20:00 -143.996210 0.096848 BFGS: 461 16:20:01 -144.003579 0.094136 BFGS: 462 16:20:01 -144.010413 0.091172 BFGS: 463 16:20:01 -144.016464 0.094927 BFGS: 464 16:20:02 -144.022455 0.087267 BFGS: 465 16:20:02 -144.027857 0.080828 BFGS: 466 16:20:03 -144.032781 0.075260 BFGS: 467 16:20:03 -144.037300 0.070357 BFGS: 468 16:20:04 -144.041471 0.065990 BFGS: 469 16:20:04 -144.045335 0.062095 BFGS: 470 16:20:04 -144.049820 0.058930 BFGS: 471 16:20:05 -144.053162 0.056362 BFGS: 472 16:20:05 -144.056281 0.055178 BFGS: 473 16:20:06 -144.059198 0.054061 BFGS: 474 16:20:06 -144.061930 0.053004 BFGS: 475 16:20:07 -144.064493 0.052002 BFGS: 476 16:20:07 -144.066900 0.051049 BFGS: 477 16:20:08 -144.069166 0.050144 BFGS: 478 16:20:08 -144.071299 0.049281 BFGS: 479 16:20:09 -144.073312 0.048459 BFGS: 480 16:20:09 -144.075213 0.047675 BFGS: 481 16:20:10 -144.077010 0.046927 BFGS: 482 16:20:10 -144.078711 0.046213 BFGS: 483 16:20:11 -144.080324 0.045531 BFGS: 484 16:20:11 -144.081855 0.044879 BFGS: 485 16:20:12 -144.084039 0.044518 BFGS: 486 16:20:12 -144.085422 0.045092 BFGS: 487 16:20:13 -144.086867 0.045821 BFGS: 488 16:20:13 -144.088124 0.046514 BFGS: 489 16:20:14 -144.089325 0.047245 BFGS: 490 16:20:14 -144.090474 0.047990 BFGS: 491 16:20:14 -144.091576 0.048728 BFGS: 492 16:20:15 -144.092633 0.049443 BFGS: 493 16:20:15 -144.093649 0.050121 BFGS: 494 16:20:16 -144.094627 0.050749 BFGS: 495 16:20:16 -144.095569 0.051318 BFGS: 496 16:20:17 -144.096479 0.051818 BFGS: 497 16:20:17 -144.097358 0.052244 BFGS: 498 16:20:18 -144.098209 0.052589 BFGS: 499 16:20:18 -144.099033 0.052848 BFGS: 500 16:20:19 -144.099832 0.053016 BFGS: 501 16:20:19 -144.100608 0.053089 BFGS: 502 16:20:20 -144.101363 0.053065 BFGS: 503 16:20:20 -144.102098 0.052940 BFGS: 504 16:20:21 -144.102813 0.052712 BFGS: 505 16:20:21 -144.103510 0.052378 BFGS: 506 16:20:22 -144.104191 0.051937 BFGS: 507 16:20:22 -144.104855 0.051387 BFGS: 508 16:20:23 -144.105504 0.050725 BFGS: 509 16:20:23 -144.106139 0.049950 BFGS: 510 16:20:24 -144.106759 0.049061 BFGS: 511 16:20:24 -144.107366 0.048055 BFGS: 512 16:20:25 -144.107960 0.046932 BFGS: 513 16:20:25 -144.108541 0.045688 BFGS: 514 16:20:26 -144.109109 0.044322 BFGS: 515 16:20:26 -144.109665 0.042853 BFGS: 516 16:20:27 -144.110209 0.041233 BFGS: 517 16:20:27 -144.110740 0.039484 BFGS: 518 16:20:28 -144.111259 0.037605 BFGS: 519 16:20:28 -144.111766 0.035591 BFGS: 520 16:20:29 -144.112260 0.033751 BFGS: 521 16:20:29 -144.112741 0.033708 BFGS: 522 16:20:30 -144.113208 0.033681 BFGS: 523 16:20:30 -144.113662 0.033674 BFGS: 524 16:20:31 -144.114101 0.033689 BFGS: 525 16:20:32 -144.114526 0.033729 BFGS: 526 16:20:32 -144.114934 0.033799 BFGS: 527 16:20:34 -144.115327 0.033907 BFGS: 528 16:20:35 -144.115702 0.034066 BFGS: 529 16:20:36 -144.116061 0.034300 BFGS: 530 16:20:37 -144.116407 0.034671 BFGS: 531 16:20:38 -144.116701 0.035248 BFGS: 532 16:20:39 -144.116921 0.035817 BFGS: 533 16:20:40 -144.117193 0.036466 BFGS: 534 16:20:41 -144.117370 0.036773 BFGS: 535 16:20:42 -144.117515 0.036897 BFGS: 536 16:20:43 -144.117635 0.036867 BFGS: 537 16:20:43 -144.117737 0.036674 BFGS: 538 16:20:43 -144.117829 0.036263 BFGS: 539 16:20:44 -144.117933 0.035484 BFGS: 540 16:20:45 -144.118090 0.034060 BFGS: 541 16:20:45 -144.118393 0.031361 BFGS: 542 16:20:46 -144.118892 0.030955 BFGS: 543 16:20:46 -144.119181 0.035137 BFGS: 544 16:20:47 -144.119460 0.037512 BFGS: 545 16:20:47 -144.119762 0.038988 BFGS: 546 16:20:48 -144.120101 0.039830 BFGS: 547 16:20:48 -144.120490 0.040118 BFGS: 548 16:20:49 -144.120937 0.039859 BFGS: 549 16:20:50 -144.121454 0.039023 BFGS: 550 16:20:50 -144.122051 0.037553 BFGS: 551 16:20:51 -144.122743 0.035360 BFGS: 552 16:20:51 -144.123544 0.032312 BFGS: 553 16:20:52 -144.124479 0.028199 BFGS: 554 16:20:53 -144.125447 0.023951 BFGS: 555 16:20:53 -144.126359 0.023892 BFGS: 556 16:20:54 -144.127216 0.023931 BFGS: 557 16:20:55 -144.128017 0.024075 BFGS: 558 16:20:55 -144.128757 0.024327 BFGS: 559 16:20:55 -144.129432 0.024683 BFGS: 560 16:20:55 -144.130038 0.025120 BFGS: 561 16:20:55 -144.130490 0.028874 BFGS: 562 16:20:55 -144.130780 0.033436 BFGS: 563 16:20:56 -144.131003 0.036702 BFGS: 564 16:20:56 -144.131195 0.039010 BFGS: 565 16:20:57 -144.131373 0.040539 BFGS: 566 16:20:57 -144.131541 0.041374 BFGS: 567 16:20:57 -144.131705 0.041542 BFGS: 568 16:20:58 -144.131865 0.041020 BFGS: 569 16:20:58 -144.132022 0.039740 BFGS: 570 16:20:59 -144.132175 0.037570 BFGS: 571 16:21:00 -144.132326 0.034272 BFGS: 572 16:21:00 -144.132472 0.029358 BFGS: 573 16:21:01 -144.132616 0.021542 BFGS: 574 16:21:01 -144.132732 0.010179 BFGS: 575 16:21:02 -144.132810 0.004576 BFGS: 576 16:21:02 -144.132879 0.001808 BFGS: 577 16:21:03 -144.132907 0.001373 BFGS: 578 16:21:04 -144.132910 0.000751 BFGS: 579 16:21:04 -144.132911 0.000464 BFGS: 580 16:21:05 -144.132912 0.000360 BFGS: 581 16:21:06 -144.132913 0.000252 BFGS: 582 16:21:06 -144.132913 0.000183 BFGS: 583 16:21:07 -144.132914 0.000086 BFGS: 584 16:21:07 -144.132914 0.000048 BFGS: 585 16:21:08 -144.132914 0.000026 BFGS: 586 16:21:09 -144.132914 0.000013 BFGS: 587 16:21:09 -144.132914 0.000005 BFGS: 588 16:21:10 -144.132914 0.000002 BFGS: 589 16:21:11 -144.132914 0.000001 BFGS: 590 16:21:12 -144.132914 0.000000 BFGS: 591 16:21:13 -144.132914 0.000000 BFGS: 592 16:21:14 -144.132914 0.000000 BFGS: 593 16:21:15 -144.132914 0.000000 BFGS: 594 16:21:16 -144.132914 0.000000 BFGS: 595 16:21:16 -144.132914 0.000000 BFGS: 596 16:21:18 -144.132914 0.000000 BFGS: 597 16:21:19 -144.132914 0.000000 Minimization converged after 597 steps. Maximum force component: 5.8207273028002615e-09 eV/Angstrom Maximum stress component: 3.0674530690803686e-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 6.76204067e-53 0.00000000e+00] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 6.76204067e-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] [0.00000000e+00 8.38543525e-01 2.50000000e-01] [0.00000000e+00 1.61456475e-01 2.50000000e-01] [5.00000000e-01 3.38543525e-01 7.50000000e-01] [5.00000000e-01 6.61456475e-01 7.50000000e-01] [0.00000000e+00 1.61456475e-01 7.50000000e-01] [2.31870279e-36 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 5.62159533e-37 2.50000000e-01] [8.06645490e-01 0.00000000e+00 2.50000000e-01] [3.06645490e-01 5.00000000e-01 7.50000000e-01] [6.93354510e-01 5.00000000e-01 7.50000000e-01] [8.06645490e-01 2.71388666e-36 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([[6.90885012037034, 3.3169029356822425e-37, 0.0], [8.619536749055697e-37, 7.411126425729562, 0.0], [0.0, 0.0, 8.22714073076742]]) 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] [-9.53096923e-21 -1.24499544e-20 3.08247482e-20] [-8.02653053e-21 -1.26591523e-20 2.95053646e-21] [-5.85202368e-21 -2.80952607e-58 0.00000000e+00] [ 1.02410414e-20 4.91667062e-58 0.00000000e+00] [-3.63608405e-21 1.24507207e-20 -2.95011112e-21] [ 8.02867360e-21 -1.24507207e-20 -2.95053646e-21] [ 5.85202368e-21 2.80952607e-58 -2.78746370e-20] [-2.92041265e-57 -2.51098730e-20 0.00000000e+00] [-8.72019482e-29 2.85218434e-09 -1.03841115e-28] [-1.74403896e-28 -2.85218434e-09 7.95033536e-29] [ 3.31724307e-46 2.85218434e-09 -2.07682230e-28] [-1.30802922e-28 -2.85218434e-09 -1.31423911e-28] [ 1.74403896e-28 -2.85218434e-09 1.03841115e-28] [-1.74403896e-28 2.85218434e-09 1.28178876e-28] [ 2.20729931e-28 -2.85218434e-09 2.07682230e-28] [-7.63017046e-29 2.85218434e-09 1.31423911e-28] [-6.48858452e-10 -2.80624699e-28 5.19205575e-29] [ 6.48858452e-10 2.33853916e-29 1.10331185e-28] [ 6.48858452e-10 2.33853916e-28 1.29801394e-28] [-6.48858452e-10 -1.87083133e-28 0.00000000e+00] [ 6.48858452e-10 2.80624699e-28 0.00000000e+00] [-6.48858452e-10 -3.06933265e-29 -5.63824804e-29] [-6.48858452e-10 -2.22161220e-28 -7.46358014e-29] [ 6.48858452e-10 1.87083133e-28 5.19205575e-29] [ 2.23226871e-09 -5.82072730e-09 4.20773482e-09] [-2.23226871e-09 5.82072730e-09 4.20773482e-09] [-2.23226871e-09 -5.82072730e-09 -4.20773482e-09] [ 2.23226871e-09 5.82072730e-09 -4.20773482e-09] [ 2.23226871e-09 -5.82072730e-09 4.20773482e-09] [-2.23226871e-09 5.82072730e-09 4.20773482e-09] [-2.23226871e-09 -5.82072730e-09 -4.20773482e-09] [ 2.23226871e-09 5.82072730e-09 -4.20773482e-09] [-2.23226871e-09 5.82072730e-09 -4.20773482e-09] [ 2.23226871e-09 -5.82072730e-09 -4.20773482e-09] [ 2.23226871e-09 5.82072730e-09 4.20773482e-09] [-2.23226871e-09 -5.82072730e-09 4.20773482e-09] [-2.23226871e-09 5.82072730e-09 -4.20773482e-09] [ 2.23226871e-09 -5.82072730e-09 -4.20773482e-09] [ 2.23226871e-09 5.82072730e-09 4.20773482e-09] [-2.23226871e-09 -5.82072730e-09 4.20773482e-09]] stress = [-7.95483817e-11 5.56681210e-11 -3.06745307e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -2.966554842961596 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0