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 14:26:19 -136.096029 1.902882 BFGS: 1 14:26:19 -136.976861 1.674337 BFGS: 2 14:26:20 -137.672960 1.343327 BFGS: 3 14:26:21 -138.118061 0.962160 BFGS: 4 14:26:21 -138.498140 1.338931 BFGS: 5 14:26:22 -138.765749 1.573574 BFGS: 6 14:26:23 -139.153184 0.577295 BFGS: 7 14:26:23 -139.192415 0.596197 BFGS: 8 14:26:24 -139.234882 0.620659 BFGS: 9 14:26:24 -139.248651 0.622225 BFGS: 10 14:26:25 -139.290390 0.621307 BFGS: 11 14:26:26 -139.325413 0.621525 BFGS: 12 14:26:27 -139.367419 0.615595 BFGS: 13 14:26:27 -139.409364 0.609257 BFGS: 14 14:26:28 -139.451324 0.602262 BFGS: 15 14:26:29 -139.493131 0.594709 BFGS: 16 14:26:30 -139.534636 0.586693 BFGS: 17 14:26:31 -139.575713 0.578288 BFGS: 18 14:26:32 -139.616254 0.569550 BFGS: 19 14:26:32 -139.656167 0.560517 BFGS: 20 14:26:33 -139.695371 0.551200 BFGS: 21 14:26:33 -139.733625 0.536430 BFGS: 22 14:26:34 -139.770637 0.526097 BFGS: 23 14:26:35 -139.807843 0.511837 BFGS: 24 14:26:36 -139.843333 0.499657 BFGS: 25 14:26:36 -139.877650 0.488521 BFGS: 26 14:26:37 -139.910952 0.477999 BFGS: 27 14:26:38 -139.943309 0.467730 BFGS: 28 14:26:39 -139.974402 0.450670 BFGS: 29 14:26:39 -140.004999 0.440199 BFGS: 30 14:26:40 -140.034954 0.430484 BFGS: 31 14:26:40 -140.064058 0.421193 BFGS: 32 14:26:41 -140.092255 0.412233 BFGS: 33 14:26:41 -140.119567 0.403579 BFGS: 34 14:26:42 -140.146037 0.395216 BFGS: 35 14:26:43 -140.171665 0.380650 BFGS: 36 14:26:43 -140.196243 0.373456 BFGS: 37 14:26:44 -140.220154 0.366417 BFGS: 38 14:26:44 -140.243398 0.359532 BFGS: 39 14:26:45 -140.265992 0.352807 BFGS: 40 14:26:45 -140.287955 0.346250 BFGS: 41 14:26:46 -140.309305 0.339863 BFGS: 42 14:26:46 -140.330061 0.333648 BFGS: 43 14:26:47 -140.350239 0.327606 BFGS: 44 14:26:47 -140.369854 0.321736 BFGS: 45 14:26:48 -140.388920 0.316037 BFGS: 46 14:26:48 -140.407544 0.310507 BFGS: 47 14:26:49 -140.425551 0.305150 BFGS: 48 14:26:49 -140.443050 0.299958 BFGS: 49 14:26:50 -140.460053 0.294932 BFGS: 50 14:26:50 -140.476572 0.290069 BFGS: 51 14:26:51 -140.492778 0.285378 BFGS: 52 14:26:51 -140.510409 0.285868 BFGS: 53 14:26:52 -140.526954 0.283506 BFGS: 54 14:26:52 -140.542858 0.280125 BFGS: 55 14:26:53 -140.558216 0.276325 BFGS: 56 14:26:53 -140.573072 0.272368 BFGS: 57 14:26:54 -140.587456 0.268382 BFGS: 58 14:26:54 -140.601394 0.264436 BFGS: 59 14:26:55 -140.615237 0.260553 BFGS: 60 14:26:55 -140.628331 0.256804 BFGS: 61 14:26:56 -140.641038 0.253167 BFGS: 62 14:26:56 -140.653373 0.249665 BFGS: 63 14:26:57 -140.665349 0.246306 BFGS: 64 14:26:57 -140.676872 0.239210 BFGS: 65 14:26:58 -140.687584 0.235825 BFGS: 66 14:26:58 -140.698056 0.232670 BFGS: 67 14:26:59 -140.708598 0.229694 BFGS: 68 14:26:59 -140.718544 0.226941 BFGS: 69 14:27:00 -140.728241 0.224366 BFGS: 70 14:27:00 -140.737698 0.221965 BFGS: 71 14:27:01 -140.746913 0.219721 BFGS: 72 14:27:01 -140.755603 0.217260 BFGS: 73 14:27:02 -140.763660 0.206091 BFGS: 74 14:27:03 -140.772104 0.203482 BFGS: 75 14:27:03 -140.779891 0.201570 BFGS: 76 14:27:04 -140.787470 0.200040 BFGS: 77 14:27:04 -140.794867 0.198816 BFGS: 78 14:27:05 -140.802090 0.197781 BFGS: 79 14:27:05 -140.755935 0.206287 BFGS: 80 14:27:06 -140.764429 0.208327 BFGS: 81 14:27:06 -140.772676 0.209578 BFGS: 82 14:27:07 -140.780732 0.210304 BFGS: 83 14:27:07 -140.788618 0.210727 BFGS: 84 14:27:07 -140.796346 0.210959 BFGS: 85 14:27:08 -140.803920 0.211074 BFGS: 86 14:27:08 -140.811346 0.211122 BFGS: 87 14:27:09 -140.818628 0.211128 BFGS: 88 14:27:10 -140.825770 0.211123 BFGS: 89 14:27:10 -140.832775 0.211088 BFGS: 90 14:27:11 -140.839650 0.211101 BFGS: 91 14:27:11 -140.846373 0.210614 BFGS: 92 14:27:12 -140.852988 0.211156 BFGS: 93 14:27:13 -140.859464 0.211183 BFGS: 94 14:27:13 -140.865822 0.211202 BFGS: 95 14:27:14 -140.872256 0.211089 BFGS: 96 14:27:14 -140.878377 0.211135 BFGS: 97 14:27:15 -140.884393 0.211150 BFGS: 98 14:27:16 -140.894013 0.218900 BFGS: 99 14:27:16 -140.899772 0.224985 BFGS: 100 14:27:17 -140.905428 0.229776 BFGS: 101 14:27:17 -140.910990 0.233076 BFGS: 102 14:27:17 -140.916464 0.250653 BFGS: 103 14:27:18 -140.921836 0.233277 BFGS: 104 14:27:18 -140.927133 0.237886 BFGS: 105 14:27:19 -140.932351 0.242966 BFGS: 106 14:27:19 -140.937492 0.249007 BFGS: 107 14:27:19 -140.942558 0.268127 BFGS: 108 14:27:20 -140.947542 0.252824 BFGS: 109 14:27:20 -140.954605 0.259877 BFGS: 110 14:27:20 -140.959440 0.279330 BFGS: 111 14:27:21 -140.964203 0.265917 BFGS: 112 14:27:21 -140.968905 0.285427 BFGS: 113 14:27:22 -140.973545 0.275762 BFGS: 114 14:27:22 -140.978127 0.291729 BFGS: 115 14:27:22 -140.982660 0.294902 BFGS: 116 14:27:23 -140.987143 0.298048 BFGS: 117 14:27:24 -140.991583 0.301084 BFGS: 118 14:27:24 -140.995980 0.304095 BFGS: 119 14:27:25 -141.005926 0.311527 BFGS: 120 14:27:25 -141.010349 0.312894 BFGS: 121 14:27:26 -141.014585 0.314917 BFGS: 122 14:27:26 -141.018787 0.317287 BFGS: 123 14:27:27 -141.022961 0.319830 BFGS: 124 14:27:27 -141.028070 0.322555 BFGS: 125 14:27:27 -141.032196 0.325224 BFGS: 126 14:27:28 -141.036305 0.327886 BFGS: 127 14:27:28 -141.040397 0.330531 BFGS: 128 14:27:28 -141.044475 0.333151 BFGS: 129 14:27:29 -141.048541 0.335743 BFGS: 130 14:27:29 -141.052598 0.338305 BFGS: 131 14:27:30 -141.061102 0.344766 BFGS: 132 14:27:30 -141.065139 0.346045 BFGS: 133 14:27:31 -141.069603 0.347815 BFGS: 134 14:27:31 -141.073625 0.349787 BFGS: 135 14:27:31 -141.077650 0.351895 BFGS: 136 14:27:32 -141.081677 0.354073 BFGS: 137 14:27:32 -141.085709 0.356284 BFGS: 138 14:27:33 -141.089750 0.358504 BFGS: 139 14:27:33 -141.093800 0.360717 BFGS: 140 14:27:33 -141.097862 0.362917 BFGS: 141 14:27:34 -141.101937 0.365097 BFGS: 142 14:27:34 -141.106704 0.367323 BFGS: 143 14:27:34 -141.110813 0.369466 BFGS: 144 14:27:35 -141.114940 0.371576 BFGS: 145 14:27:35 -141.119087 0.373656 BFGS: 146 14:27:36 -141.123256 0.375708 BFGS: 147 14:27:36 -141.127447 0.377731 BFGS: 148 14:27:37 -141.131663 0.379726 BFGS: 149 14:27:37 -141.135905 0.381694 BFGS: 150 14:27:37 -141.140174 0.383635 BFGS: 151 14:27:37 -141.144471 0.385549 BFGS: 152 14:27:38 -141.148799 0.387437 BFGS: 153 14:27:38 -141.153275 0.389381 BFGS: 154 14:27:38 -141.157676 0.391197 BFGS: 155 14:27:39 -141.162110 0.392997 BFGS: 156 14:27:39 -141.166579 0.394776 BFGS: 157 14:27:39 -141.171085 0.396533 BFGS: 158 14:27:39 -141.175630 0.398266 BFGS: 159 14:27:39 -141.180214 0.399978 BFGS: 160 14:27:40 -141.184838 0.401685 BFGS: 161 14:27:40 -141.189512 0.403315 BFGS: 162 14:27:40 -141.194227 0.404929 BFGS: 163 14:27:40 -141.198983 0.406522 BFGS: 164 14:27:40 -141.203783 0.408091 BFGS: 165 14:27:40 -141.208626 0.409637 BFGS: 166 14:27:40 -141.213514 0.411160 BFGS: 167 14:27:41 -141.218448 0.412660 BFGS: 168 14:27:41 -141.223429 0.414137 BFGS: 169 14:27:41 -141.228458 0.415592 BFGS: 170 14:27:42 -141.233536 0.417025 BFGS: 171 14:27:42 -141.238663 0.418435 BFGS: 172 14:27:42 -141.243840 0.419825 BFGS: 173 14:27:43 -141.249069 0.421193 BFGS: 174 14:27:43 -141.254349 0.422539 BFGS: 175 14:27:43 -141.259682 0.423864 BFGS: 176 14:27:44 -141.265069 0.425168 BFGS: 177 14:27:44 -141.270510 0.426451 BFGS: 178 14:27:44 -141.276006 0.427713 BFGS: 179 14:27:44 -141.281557 0.428955 BFGS: 180 14:27:45 -141.287165 0.430175 BFGS: 181 14:27:45 -141.292829 0.431375 BFGS: 182 14:27:45 -141.298552 0.432555 BFGS: 183 14:27:45 -141.304332 0.433714 BFGS: 184 14:27:46 -141.310171 0.434852 BFGS: 185 14:27:46 -141.316070 0.435970 BFGS: 186 14:27:46 -141.322028 0.437068 BFGS: 187 14:27:47 -141.328047 0.438146 BFGS: 188 14:27:47 -141.334127 0.439203 BFGS: 189 14:27:47 -141.340268 0.440240 BFGS: 190 14:27:48 -141.346471 0.441258 BFGS: 191 14:27:48 -141.352737 0.442255 BFGS: 192 14:27:48 -141.359065 0.443232 BFGS: 193 14:27:49 -141.365457 0.444189 BFGS: 194 14:27:49 -141.371912 0.445127 BFGS: 195 14:27:49 -141.378431 0.446044 BFGS: 196 14:27:50 -141.385014 0.446941 BFGS: 197 14:27:50 -141.391663 0.447819 BFGS: 198 14:27:50 -141.399215 0.444707 BFGS: 199 14:27:51 -141.408055 0.445394 BFGS: 200 14:27:51 -141.416958 0.445881 BFGS: 201 14:27:52 -141.425907 0.446325 BFGS: 202 14:27:52 -141.434891 0.446778 BFGS: 203 14:27:52 -141.443900 0.447255 BFGS: 204 14:27:53 -141.452932 0.447758 BFGS: 205 14:27:53 -141.461982 0.448281 BFGS: 206 14:27:53 -141.471048 0.448817 BFGS: 207 14:27:54 -141.480130 0.449359 BFGS: 208 14:27:54 -141.489227 0.449903 BFGS: 209 14:27:54 -141.498338 0.450443 BFGS: 210 14:27:55 -141.507464 0.450975 BFGS: 211 14:27:55 -141.516605 0.451499 BFGS: 212 14:27:55 -141.525760 0.452011 BFGS: 213 14:27:56 -141.534929 0.452510 BFGS: 214 14:27:56 -141.544114 0.452996 BFGS: 215 14:27:56 -141.553313 0.453467 BFGS: 216 14:27:57 -141.562527 0.453923 BFGS: 217 14:27:57 -141.571756 0.454364 BFGS: 218 14:27:57 -141.581001 0.454790 BFGS: 219 14:27:58 -141.590260 0.455200 BFGS: 220 14:27:58 -141.599535 0.455595 BFGS: 221 14:27:58 -141.608825 0.455973 BFGS: 222 14:27:58 -141.618130 0.456335 BFGS: 223 14:27:59 -141.627451 0.456682 BFGS: 224 14:27:59 -141.636788 0.457012 BFGS: 225 14:27:59 -141.646139 0.457325 BFGS: 226 14:28:00 -141.655507 0.457623 BFGS: 227 14:28:00 -141.664890 0.457904 BFGS: 228 14:28:00 -141.674288 0.458168 BFGS: 229 14:28:00 -141.683702 0.458416 BFGS: 230 14:28:00 -141.693131 0.458647 BFGS: 231 14:28:01 -141.702576 0.458862 BFGS: 232 14:28:01 -141.712036 0.459060 BFGS: 233 14:28:01 -141.721511 0.459242 BFGS: 234 14:28:01 -141.730942 0.459408 BFGS: 235 14:28:01 -141.740463 0.459957 BFGS: 236 14:28:01 -141.750004 0.460344 BFGS: 237 14:28:01 -141.759562 0.460620 BFGS: 238 14:28:01 -141.769136 0.460815 BFGS: 239 14:28:01 -141.778728 0.460952 BFGS: 240 14:28:01 -141.788387 0.461217 BFGS: 241 14:28:02 -141.798013 0.461230 BFGS: 242 14:28:02 -141.807653 0.461226 BFGS: 243 14:28:02 -141.817308 0.461206 BFGS: 244 14:28:02 -141.826978 0.461169 BFGS: 245 14:28:02 -141.836662 0.461115 BFGS: 246 14:28:03 -141.846360 0.461045 BFGS: 247 14:28:03 -141.856071 0.460957 BFGS: 248 14:28:03 -141.865796 0.460853 BFGS: 249 14:28:03 -141.875533 0.460731 BFGS: 250 14:28:04 -141.885283 0.460593 BFGS: 251 14:28:04 -141.895046 0.460437 BFGS: 252 14:28:04 -141.904820 0.460263 BFGS: 253 14:28:05 -141.914606 0.460073 BFGS: 254 14:28:05 -141.924403 0.459865 BFGS: 255 14:28:05 -141.934211 0.459639 BFGS: 256 14:28:06 -141.944030 0.459396 BFGS: 257 14:28:06 -141.953859 0.459135 BFGS: 258 14:28:06 -141.963699 0.458857 BFGS: 259 14:28:07 -141.973547 0.458561 BFGS: 260 14:28:07 -141.983406 0.458247 BFGS: 261 14:28:07 -141.993273 0.457915 BFGS: 262 14:28:08 -142.003148 0.457565 BFGS: 263 14:28:08 -142.013032 0.457197 BFGS: 264 14:28:08 -142.022924 0.456811 BFGS: 265 14:28:09 -142.032823 0.456407 BFGS: 266 14:28:09 -142.042729 0.455985 BFGS: 267 14:28:09 -142.052642 0.455545 BFGS: 268 14:28:09 -142.062561 0.455086 BFGS: 269 14:28:10 -142.072487 0.454609 BFGS: 270 14:28:10 -142.082418 0.454113 BFGS: 271 14:28:11 -142.092354 0.453598 BFGS: 272 14:28:11 -142.102294 0.453065 BFGS: 273 14:28:11 -142.112240 0.452513 BFGS: 274 14:28:12 -142.122189 0.451943 BFGS: 275 14:28:12 -142.132081 0.451177 BFGS: 276 14:28:12 -142.142033 0.450608 BFGS: 277 14:28:13 -142.151988 0.450008 BFGS: 278 14:28:13 -142.161945 0.449381 BFGS: 279 14:28:13 -142.171904 0.448729 BFGS: 280 14:28:13 -142.181864 0.448054 BFGS: 281 14:28:14 -142.191825 0.447356 BFGS: 282 14:28:14 -142.201787 0.446637 BFGS: 283 14:28:14 -142.211748 0.445896 BFGS: 284 14:28:14 -142.221709 0.445135 BFGS: 285 14:28:15 -142.231669 0.444352 BFGS: 286 14:28:15 -142.241628 0.443549 BFGS: 287 14:28:15 -142.251584 0.442725 BFGS: 288 14:28:16 -142.261539 0.441880 BFGS: 289 14:28:16 -142.271490 0.441014 BFGS: 290 14:28:16 -142.281438 0.440127 BFGS: 291 14:28:17 -142.291381 0.439219 BFGS: 292 14:28:17 -142.301321 0.438290 BFGS: 293 14:28:17 -142.311255 0.437340 BFGS: 294 14:28:18 -142.321183 0.436367 BFGS: 295 14:28:18 -142.331105 0.435374 BFGS: 296 14:28:18 -142.341020 0.434358 BFGS: 297 14:28:19 -142.350928 0.433320 BFGS: 298 14:28:19 -142.360827 0.432260 BFGS: 299 14:28:19 -142.370718 0.431177 BFGS: 300 14:28:20 -142.380600 0.430071 BFGS: 301 14:28:20 -142.390471 0.428943 BFGS: 302 14:28:20 -142.400332 0.427791 BFGS: 303 14:28:21 -142.410181 0.426614 BFGS: 304 14:28:21 -142.420019 0.425415 BFGS: 305 14:28:21 -142.429844 0.424192 BFGS: 306 14:28:21 -142.439656 0.422945 BFGS: 307 14:28:22 -142.449453 0.421673 BFGS: 308 14:28:22 -142.459236 0.420376 BFGS: 309 14:28:23 -142.469004 0.419054 BFGS: 310 14:28:23 -142.478755 0.417706 BFGS: 311 14:28:23 -142.488489 0.416332 BFGS: 312 14:28:24 -142.498206 0.414932 BFGS: 313 14:28:24 -142.507905 0.413505 BFGS: 314 14:28:24 -142.517584 0.412051 BFGS: 315 14:28:25 -142.527243 0.410569 BFGS: 316 14:28:25 -142.536881 0.409059 BFGS: 317 14:28:25 -142.546498 0.413033 BFGS: 318 14:28:26 -142.556093 0.419010 BFGS: 319 14:28:26 -142.565664 0.425068 BFGS: 320 14:28:26 -142.575212 0.431207 BFGS: 321 14:28:27 -142.584735 0.437428 BFGS: 322 14:28:27 -142.594232 0.443732 BFGS: 323 14:28:27 -142.603702 0.450119 BFGS: 324 14:28:27 -142.613146 0.456589 BFGS: 325 14:28:28 -142.622561 0.463143 BFGS: 326 14:28:28 -142.631947 0.469782 BFGS: 327 14:28:29 -142.641303 0.476506 BFGS: 328 14:28:29 -142.650629 0.483316 BFGS: 329 14:28:29 -142.659923 0.490210 BFGS: 330 14:28:29 -142.669185 0.497190 BFGS: 331 14:28:29 -142.678414 0.504256 BFGS: 332 14:28:29 -142.687608 0.511407 BFGS: 333 14:28:30 -142.696768 0.518644 BFGS: 334 14:28:30 -142.705891 0.525965 BFGS: 335 14:28:30 -142.714978 0.533372 BFGS: 336 14:28:31 -142.724028 0.540862 BFGS: 337 14:28:31 -142.733039 0.548437 BFGS: 338 14:28:31 -142.742011 0.556094 BFGS: 339 14:28:31 -142.750943 0.563833 BFGS: 340 14:28:32 -142.759835 0.571653 BFGS: 341 14:28:32 -142.768684 0.579554 BFGS: 342 14:28:32 -142.777491 0.587532 BFGS: 343 14:28:33 -142.786254 0.595588 BFGS: 344 14:28:33 -142.794974 0.603719 BFGS: 345 14:28:33 -142.803648 0.611923 BFGS: 346 14:28:33 -142.812277 0.620199 BFGS: 347 14:28:34 -142.820859 0.628544 BFGS: 348 14:28:34 -142.829393 0.636956 BFGS: 349 14:28:34 -142.837880 0.645431 BFGS: 350 14:28:34 -142.846318 0.653967 BFGS: 351 14:28:34 -142.854706 0.662562 BFGS: 352 14:28:34 -142.863044 0.671210 BFGS: 353 14:28:35 -142.871332 0.679910 BFGS: 354 14:28:35 -142.879568 0.688656 BFGS: 355 14:28:35 -142.887752 0.697445 BFGS: 356 14:28:36 -142.895884 0.706272 BFGS: 357 14:28:36 -142.903963 0.715133 BFGS: 358 14:28:36 -142.911277 0.724461 BFGS: 359 14:28:36 -142.919242 0.733370 BFGS: 360 14:28:37 -142.927153 0.742297 BFGS: 361 14:28:37 -142.935009 0.751239 BFGS: 362 14:28:37 -142.942812 0.760193 BFGS: 363 14:28:37 -142.950562 0.769169 BFGS: 364 14:28:38 -142.958292 0.721441 BFGS: 365 14:28:38 -142.965388 0.730699 BFGS: 366 14:28:38 -142.968099 0.746630 BFGS: 367 14:28:39 -142.974978 0.755464 BFGS: 368 14:28:39 -142.981778 0.764309 BFGS: 369 14:28:39 -142.988501 0.773150 BFGS: 370 14:28:39 -142.995079 0.781870 BFGS: 371 14:28:40 -143.000563 0.790916 BFGS: 372 14:28:40 -143.006529 0.799368 BFGS: 373 14:28:40 -143.012579 0.807423 BFGS: 374 14:28:41 -143.018480 0.815225 BFGS: 375 14:28:41 -143.024242 0.822759 BFGS: 376 14:28:41 -143.029877 0.830011 BFGS: 377 14:28:42 -143.035397 0.836966 BFGS: 378 14:28:42 -143.040815 0.843613 BFGS: 379 14:28:42 -143.046142 0.849939 BFGS: 380 14:28:43 -143.051393 0.855933 BFGS: 381 14:28:43 -143.056579 0.861585 BFGS: 382 14:28:43 -143.060810 0.868439 BFGS: 383 14:28:44 -143.065906 0.873309 BFGS: 384 14:28:44 -143.067582 0.882086 BFGS: 385 14:28:44 -143.072647 0.886144 BFGS: 386 14:28:45 -143.077724 0.889870 BFGS: 387 14:28:45 -143.082829 0.893250 BFGS: 388 14:28:45 -143.087975 0.896272 BFGS: 389 14:28:46 -143.093316 0.954352 BFGS: 390 14:28:46 -143.098719 0.956530 BFGS: 391 14:28:46 -143.104154 0.958704 BFGS: 392 14:28:47 -143.109629 0.960812 BFGS: 393 14:28:47 -143.115155 0.962822 BFGS: 394 14:28:47 -143.120742 0.964716 BFGS: 395 14:28:48 -143.126401 0.966485 BFGS: 396 14:28:48 -143.132147 0.968121 BFGS: 397 14:28:48 -143.137991 0.969630 BFGS: 398 14:28:48 -143.143950 0.971013 BFGS: 399 14:28:49 -143.150038 0.972277 BFGS: 400 14:28:49 -143.156271 0.973434 BFGS: 401 14:28:49 -143.162665 0.974496 BFGS: 402 14:28:49 -143.169237 0.975481 BFGS: 403 14:28:50 -143.176004 0.976400 BFGS: 404 14:28:50 -143.182983 0.977294 BFGS: 405 14:28:50 -143.190190 0.978179 BFGS: 406 14:28:50 -143.193780 0.983641 BFGS: 407 14:28:50 -143.196840 0.989371 BFGS: 408 14:28:51 -143.205025 0.989874 BFGS: 409 14:28:51 -143.213520 0.990595 BFGS: 410 14:28:52 -143.226179 0.987058 BFGS: 411 14:28:52 -143.235224 0.988571 BFGS: 412 14:28:52 -143.244599 0.990316 BFGS: 413 14:28:53 -143.254320 0.992333 BFGS: 414 14:28:53 -143.264398 0.994662 BFGS: 415 14:28:53 -143.274846 0.997337 BFGS: 416 14:28:53 -143.285673 1.000380 BFGS: 417 14:28:54 -143.296889 1.003841 BFGS: 418 14:28:54 -143.308501 1.007732 BFGS: 419 14:28:54 -143.320514 1.012070 BFGS: 420 14:28:54 -143.332933 1.016862 BFGS: 421 14:28:55 -143.345758 1.022110 BFGS: 422 14:28:55 -143.358992 1.027808 BFGS: 423 14:28:55 -143.372633 1.033940 BFGS: 424 14:28:55 -143.386679 1.040485 BFGS: 425 14:28:56 -143.405564 1.043186 BFGS: 426 14:28:56 -143.420215 1.050689 BFGS: 427 14:28:56 -143.435252 1.058441 BFGS: 428 14:28:56 -143.450672 1.066413 BFGS: 429 14:28:56 -143.466469 1.074554 BFGS: 430 14:28:56 -143.482637 1.082823 BFGS: 431 14:28:57 -143.499171 1.091173 BFGS: 432 14:28:57 -143.514458 0.960631 BFGS: 433 14:28:57 -143.533114 0.932589 BFGS: 434 14:28:58 -143.553379 0.913951 BFGS: 435 14:28:58 -143.572920 0.899157 BFGS: 436 14:28:58 -143.592690 0.884555 BFGS: 437 14:28:59 -143.612670 0.869140 BFGS: 438 14:28:59 -143.632860 0.852263 BFGS: 439 14:28:59 -143.655783 0.831124 BFGS: 440 14:28:59 -143.676252 0.810022 BFGS: 441 14:29:00 -143.696970 0.785870 BFGS: 442 14:29:00 -143.722064 0.754130 BFGS: 443 14:29:00 -143.743101 0.722392 BFGS: 444 14:29:01 -143.764798 0.685154 BFGS: 445 14:29:01 -143.777137 0.614256 BFGS: 446 14:29:01 -143.801076 0.553759 BFGS: 447 14:29:01 -143.825940 0.475443 BFGS: 448 14:29:02 -143.853208 0.364266 BFGS: 449 14:29:02 -143.876144 0.241160 BFGS: 450 14:29:02 -143.890840 0.168218 BFGS: 451 14:29:02 -143.903606 0.132448 BFGS: 452 14:29:03 -143.915845 0.125831 BFGS: 453 14:29:03 -143.927750 0.118452 BFGS: 454 14:29:03 -143.939259 0.111825 BFGS: 455 14:29:04 -143.950274 0.109124 BFGS: 456 14:29:04 -143.960715 0.106097 BFGS: 457 14:29:04 -143.970535 0.102863 BFGS: 458 14:29:05 -143.979715 0.101073 BFGS: 459 14:29:05 -143.988264 0.099205 BFGS: 460 14:29:05 -143.996206 0.096854 BFGS: 461 14:29:06 -144.003575 0.094141 BFGS: 462 14:29:06 -144.010409 0.091177 BFGS: 463 14:29:06 -144.016460 0.094932 BFGS: 464 14:29:07 -144.022452 0.087273 BFGS: 465 14:29:07 -144.027854 0.080834 BFGS: 466 14:29:07 -144.032777 0.075266 BFGS: 467 14:29:08 -144.037297 0.070362 BFGS: 468 14:29:08 -144.041468 0.065995 BFGS: 469 14:29:08 -144.045332 0.062100 BFGS: 470 14:29:09 -144.049818 0.058935 BFGS: 471 14:29:09 -144.053160 0.056365 BFGS: 472 14:29:09 -144.056279 0.055182 BFGS: 473 14:29:10 -144.059196 0.054065 BFGS: 474 14:29:10 -144.061928 0.053008 BFGS: 475 14:29:10 -144.064491 0.052005 BFGS: 476 14:29:10 -144.066899 0.051053 BFGS: 477 14:29:11 -144.069164 0.050147 BFGS: 478 14:29:11 -144.071298 0.049285 BFGS: 479 14:29:11 -144.073310 0.048462 BFGS: 480 14:29:12 -144.075211 0.047679 BFGS: 481 14:29:12 -144.077008 0.046930 BFGS: 482 14:29:12 -144.078710 0.046216 BFGS: 483 14:29:12 -144.080323 0.045534 BFGS: 484 14:29:13 -144.081854 0.044882 BFGS: 485 14:29:13 -144.084038 0.044528 BFGS: 486 14:29:13 -144.085421 0.045102 BFGS: 487 14:29:13 -144.086866 0.045831 BFGS: 488 14:29:14 -144.088123 0.046524 BFGS: 489 14:29:14 -144.089324 0.047255 BFGS: 490 14:29:14 -144.090473 0.048000 BFGS: 491 14:29:15 -144.091575 0.048738 BFGS: 492 14:29:15 -144.092632 0.049453 BFGS: 493 14:29:15 -144.093648 0.050131 BFGS: 494 14:29:16 -144.094626 0.050759 BFGS: 495 14:29:16 -144.095568 0.051328 BFGS: 496 14:29:16 -144.096478 0.051828 BFGS: 497 14:29:16 -144.097357 0.052254 BFGS: 498 14:29:17 -144.098207 0.052599 BFGS: 499 14:29:17 -144.099031 0.052857 BFGS: 500 14:29:17 -144.099831 0.053025 BFGS: 501 14:29:18 -144.100607 0.053098 BFGS: 502 14:29:18 -144.101362 0.053074 BFGS: 503 14:29:18 -144.102096 0.052949 BFGS: 504 14:29:19 -144.102811 0.052720 BFGS: 505 14:29:19 -144.103509 0.052387 BFGS: 506 14:29:19 -144.104189 0.051945 BFGS: 507 14:29:19 -144.104854 0.051395 BFGS: 508 14:29:20 -144.105503 0.050733 BFGS: 509 14:29:20 -144.106137 0.049958 BFGS: 510 14:29:20 -144.106758 0.049068 BFGS: 511 14:29:21 -144.107365 0.048062 BFGS: 512 14:29:21 -144.107958 0.046938 BFGS: 513 14:29:22 -144.108539 0.045694 BFGS: 514 14:29:22 -144.109107 0.044328 BFGS: 515 14:29:22 -144.109663 0.042858 BFGS: 516 14:29:23 -144.110207 0.041238 BFGS: 517 14:29:23 -144.110739 0.039490 BFGS: 518 14:29:23 -144.111258 0.037610 BFGS: 519 14:29:24 -144.111764 0.035595 BFGS: 520 14:29:24 -144.112258 0.033753 BFGS: 521 14:29:24 -144.112739 0.033709 BFGS: 522 14:29:24 -144.113207 0.033682 BFGS: 523 14:29:25 -144.113661 0.033675 BFGS: 524 14:29:25 -144.114100 0.033690 BFGS: 525 14:29:25 -144.114524 0.033730 BFGS: 526 14:29:26 -144.114933 0.033800 BFGS: 527 14:29:26 -144.115325 0.033908 BFGS: 528 14:29:26 -144.115701 0.034067 BFGS: 529 14:29:26 -144.116060 0.034301 BFGS: 530 14:29:27 -144.116406 0.034672 BFGS: 531 14:29:27 -144.116700 0.035249 BFGS: 532 14:29:27 -144.116920 0.035818 BFGS: 533 14:29:27 -144.117192 0.036467 BFGS: 534 14:29:27 -144.117369 0.036774 BFGS: 535 14:29:28 -144.117514 0.036898 BFGS: 536 14:29:28 -144.117634 0.036869 BFGS: 537 14:29:28 -144.117736 0.036675 BFGS: 538 14:29:28 -144.117828 0.036264 BFGS: 539 14:29:29 -144.117932 0.035486 BFGS: 540 14:29:29 -144.118089 0.034062 BFGS: 541 14:29:29 -144.118392 0.031363 BFGS: 542 14:29:29 -144.118891 0.030953 BFGS: 543 14:29:30 -144.119180 0.035135 BFGS: 544 14:29:30 -144.119459 0.037511 BFGS: 545 14:29:30 -144.119761 0.038987 BFGS: 546 14:29:30 -144.120100 0.039830 BFGS: 547 14:29:30 -144.120489 0.040118 BFGS: 548 14:29:31 -144.120936 0.039860 BFGS: 549 14:29:31 -144.121453 0.039024 BFGS: 550 14:29:31 -144.122050 0.037554 BFGS: 551 14:29:32 -144.122742 0.035362 BFGS: 552 14:29:32 -144.123543 0.032315 BFGS: 553 14:29:32 -144.124478 0.028203 BFGS: 554 14:29:32 -144.125446 0.023954 BFGS: 555 14:29:33 -144.126358 0.023895 BFGS: 556 14:29:33 -144.127215 0.023933 BFGS: 557 14:29:33 -144.128016 0.024077 BFGS: 558 14:29:33 -144.128756 0.024329 BFGS: 559 14:29:34 -144.129431 0.024684 BFGS: 560 14:29:34 -144.130037 0.025122 BFGS: 561 14:29:34 -144.130489 0.028871 BFGS: 562 14:29:34 -144.130779 0.033435 BFGS: 563 14:29:35 -144.131003 0.036702 BFGS: 564 14:29:35 -144.131195 0.039010 BFGS: 565 14:29:35 -144.131372 0.040540 BFGS: 566 14:29:35 -144.131541 0.041376 BFGS: 567 14:29:36 -144.131704 0.041544 BFGS: 568 14:29:36 -144.131864 0.041022 BFGS: 569 14:29:36 -144.132021 0.039743 BFGS: 570 14:29:36 -144.132175 0.037575 BFGS: 571 14:29:36 -144.132325 0.034278 BFGS: 572 14:29:37 -144.132472 0.029367 BFGS: 573 14:29:37 -144.132615 0.021556 BFGS: 574 14:29:37 -144.132732 0.010186 BFGS: 575 14:29:37 -144.132810 0.004586 BFGS: 576 14:29:38 -144.132879 0.001810 BFGS: 577 14:29:38 -144.132907 0.001372 BFGS: 578 14:29:38 -144.132910 0.000751 BFGS: 579 14:29:38 -144.132911 0.000464 BFGS: 580 14:29:38 -144.132912 0.000360 BFGS: 581 14:29:38 -144.132913 0.000252 BFGS: 582 14:29:38 -144.132913 0.000183 BFGS: 583 14:29:39 -144.132914 0.000087 BFGS: 584 14:29:39 -144.132914 0.000048 BFGS: 585 14:29:39 -144.132914 0.000026 BFGS: 586 14:29:39 -144.132914 0.000013 BFGS: 587 14:29:39 -144.132914 0.000005 BFGS: 588 14:29:39 -144.132914 0.000002 BFGS: 589 14:29:39 -144.132914 0.000001 BFGS: 590 14:29:39 -144.132914 0.000000 BFGS: 591 14:29:39 -144.132914 0.000000 BFGS: 592 14:29:39 -144.132914 0.000000 BFGS: 593 14:29:39 -144.132914 0.000000 BFGS: 594 14:29:39 -144.132914 0.000000 BFGS: 595 14:29:39 -144.132914 0.000000 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