element(s): ['Cl', 'H', 'O'] AFLOW prototype label: AB3C5_mP36_14_e_3e_5e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.9037', '1.167643', '0.82552475', '100.5003', '0.76853278', '0.46173331', '0.71610528', '0.74929145', '0.6182714', '0.36936301', '0.70862503', '0.58342621', '0.10836944', '0.74810023', '0.75310949', '0.19048801', '0.92859147', '0.39539913', '0.807213', '0.81149724', '0.60300832', '0.61004268', '0.66951051', '0.50517794', '0.87505691', '0.66613066', '0.37350895', '0.55977676', '0.69835959', '0.65415424', '0.22252105'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.23146722 0.46173331 0.51536194] [0.25070855 0.6182714 0.88134554] [0.29137497 0.58342621 0.18300553] [0.25189977 0.75310949 0.06141176] [0.07140853 0.39539913 0.26419553] [0.18850276 0.60300832 0.57846008] [0.33048949 0.50517794 0.45543258] [0.33386934 0.37350895 0.77409258] [0.30164041 0.65415424 0.07911936]] spacegroup = 14 cell = [[11.1282, 0, 0], [0, 9.2287, 0], [-4.6701018886785, 0, 4.5565182364786]] ========================================= Step Time Energy fmax BFGS: 0 16:27:42 41.497043 15.643565 BFGS: 1 16:27:43 29.701835 14.347818 BFGS: 2 16:27:43 18.698854 12.993309 BFGS: 3 16:27:43 8.748272 11.888092 BFGS: 4 16:27:44 -0.237894 10.547124 BFGS: 5 16:27:44 -8.217655 9.360633 BFGS: 6 16:27:44 -15.252514 8.312358 BFGS: 7 16:27:44 -21.381058 7.385732 BFGS: 8 16:27:45 -26.685608 6.566202 BFGS: 9 16:27:45 -31.248390 5.841682 BFGS: 10 16:27:46 -35.127838 5.201795 BFGS: 11 16:27:46 -38.476099 4.637286 BFGS: 12 16:27:46 -41.366985 4.136750 BFGS: 13 16:27:47 -43.968692 3.691351 BFGS: 14 16:27:47 -46.333919 3.291566 BFGS: 15 16:27:47 -48.512126 2.930394 BFGS: 16 16:27:47 -50.535690 2.601591 BFGS: 17 16:27:48 -52.505711 2.783596 BFGS: 18 16:27:48 -54.556138 3.416538 BFGS: 19 16:27:48 -56.576085 4.182859 BFGS: 20 16:27:48 -58.665394 4.672799 BFGS: 21 16:27:49 -60.745686 4.391794 BFGS: 22 16:27:49 -62.708434 3.241028 BFGS: 23 16:27:49 -64.805318 3.726661 BFGS: 24 16:27:49 -67.502008 8.061795 BFGS: 25 16:27:50 -70.721547 7.296574 BFGS: 26 16:27:50 -72.308118 3.225025 BFGS: 27 16:27:50 -73.466372 3.144046 BFGS: 28 16:27:51 -74.664248 2.901472 BFGS: 29 16:27:51 -75.852498 3.112349 BFGS: 30 16:27:52 -77.169562 3.518416 BFGS: 31 16:27:52 -78.666844 3.977815 BFGS: 32 16:27:53 -80.510808 5.853394 BFGS: 33 16:27:53 -82.259576 8.238953 BFGS: 34 16:27:53 -83.661086 4.335195 BFGS: 35 16:27:54 -84.606176 4.889992 BFGS: 36 16:27:54 -85.315721 4.383466 BFGS: 37 16:27:54 -85.924887 2.789418 BFGS: 38 16:27:54 -86.766642 1.874617 BFGS: 39 16:27:55 -87.297448 1.518352 BFGS: 40 16:27:55 -87.697805 1.359171 BFGS: 41 16:27:55 -87.999766 1.221456 BFGS: 42 16:27:56 -88.267359 1.056025 BFGS: 43 16:27:56 -88.504062 1.032247 BFGS: 44 16:27:56 -88.713243 1.013476 BFGS: 45 16:27:56 -88.896590 0.996656 BFGS: 46 16:27:57 -89.061437 0.980713 BFGS: 47 16:27:57 -89.206536 0.966862 BFGS: 48 16:27:57 -89.337940 0.954915 BFGS: 49 16:27:58 -89.458079 0.932590 BFGS: 50 16:27:58 -89.571336 0.923490 BFGS: 51 16:27:58 -89.676758 0.911489 BFGS: 52 16:27:58 -89.777918 0.899785 BFGS: 53 16:27:59 -89.875131 0.886090 BFGS: 54 16:27:59 -89.970963 0.869395 BFGS: 55 16:27:59 -90.059172 0.853921 BFGS: 56 16:27:59 -90.152848 0.837675 BFGS: 57 16:28:00 -90.245067 0.818899 BFGS: 58 16:28:00 -90.336947 0.803400 BFGS: 59 16:28:00 -90.427267 0.783035 BFGS: 60 16:28:01 -90.517332 0.767594 BFGS: 61 16:28:01 -90.605426 0.745724 BFGS: 62 16:28:01 -90.693160 0.728358 BFGS: 63 16:28:01 -90.776868 0.706602 BFGS: 64 16:28:01 -90.861638 0.690959 BFGS: 65 16:28:01 -90.945609 0.671096 BFGS: 66 16:28:02 -91.029300 0.655397 BFGS: 67 16:28:02 -91.113803 0.636204 BFGS: 68 16:28:02 -91.198185 0.617792 BFGS: 69 16:28:02 -91.282917 0.612925 BFGS: 70 16:28:02 -91.369994 0.602294 BFGS: 71 16:28:03 -91.460737 0.615444 BFGS: 72 16:28:03 -91.557676 0.591968 BFGS: 73 16:28:03 -91.661949 0.594972 BFGS: 74 16:28:03 -91.775230 0.637076 BFGS: 75 16:28:03 -91.903464 0.703114 BFGS: 76 16:28:04 -92.043379 0.755926 BFGS: 77 16:28:04 -92.192674 0.772032 BFGS: 78 16:28:04 -92.345850 0.766306 BFGS: 79 16:28:04 -92.495804 0.730200 BFGS: 80 16:28:05 -92.639113 0.764177 BFGS: 81 16:28:05 -92.774840 0.809253 BFGS: 82 16:28:05 -92.905285 0.818648 BFGS: 83 16:28:05 -93.033166 0.814784 BFGS: 84 16:28:06 -93.160237 0.853951 BFGS: 85 16:28:06 -93.286750 0.923559 BFGS: 86 16:28:06 -93.412126 0.971821 BFGS: 87 16:28:06 -93.531906 1.001313 BFGS: 88 16:28:06 -93.652163 1.005433 BFGS: 89 16:28:07 -93.768231 0.994601 BFGS: 90 16:28:07 -93.879335 0.972414 BFGS: 91 16:28:07 -93.985065 0.939780 BFGS: 92 16:28:07 -94.084609 0.903298 BFGS: 93 16:28:08 -94.179016 0.862051 BFGS: 94 16:28:08 -94.267612 0.821802 BFGS: 95 16:28:08 -94.351746 0.778680 BFGS: 96 16:28:08 -94.430901 0.739867 BFGS: 97 16:28:09 -94.506647 0.699438 BFGS: 98 16:28:09 -94.578126 0.663068 BFGS: 99 16:28:09 -94.646899 0.626505 BFGS: 100 16:28:09 -94.712352 0.595605 BFGS: 101 16:28:09 -94.775732 0.562606 BFGS: 102 16:28:10 -94.836462 0.533300 BFGS: 103 16:28:10 -94.895376 0.502807 BFGS: 104 16:28:10 -94.952199 0.474778 BFGS: 105 16:28:11 -95.007399 0.446200 BFGS: 106 16:28:11 -95.060900 0.419182 BFGS: 107 16:28:11 -95.112921 0.391971 BFGS: 108 16:28:12 -95.163501 0.365610 BFGS: 109 16:28:12 -95.212549 0.338931 BFGS: 110 16:28:12 -95.260234 0.312302 BFGS: 111 16:28:12 -95.306726 0.290845 BFGS: 112 16:28:12 -95.352258 0.295449 BFGS: 113 16:28:13 -95.396489 0.308401 BFGS: 114 16:28:13 -95.439924 0.318081 BFGS: 115 16:28:13 -95.482060 0.333457 BFGS: 116 16:28:13 -95.523550 0.346811 BFGS: 117 16:28:14 -95.563751 0.360334 BFGS: 118 16:28:14 -95.603384 0.371102 BFGS: 119 16:28:14 -95.641829 0.381797 BFGS: 120 16:28:14 -95.679705 0.389543 BFGS: 121 16:28:15 -95.716546 0.396826 BFGS: 122 16:28:15 -95.752798 0.401357 BFGS: 123 16:28:15 -95.788146 0.405139 BFGS: 124 16:28:16 -95.822915 0.406473 BFGS: 125 16:28:16 -95.856883 0.406909 BFGS: 126 16:28:16 -95.890308 0.405219 BFGS: 127 16:28:17 -95.923011 0.402575 BFGS: 128 16:28:17 -95.955228 0.398160 BFGS: 129 16:28:17 -95.986787 0.392748 BFGS: 130 16:28:17 -96.017942 0.386016 BFGS: 131 16:28:18 -96.048473 0.378150 BFGS: 132 16:28:18 -96.078703 0.398845 BFGS: 133 16:28:18 -96.108314 0.392933 BFGS: 134 16:28:19 -96.137779 0.434298 BFGS: 135 16:28:19 -96.166584 0.417199 BFGS: 136 16:28:19 -96.195513 0.461230 BFGS: 137 16:28:20 -96.223706 0.434370 BFGS: 138 16:28:20 -96.252023 0.474905 BFGS: 139 16:28:20 -96.279592 0.447248 BFGS: 140 16:28:20 -96.307422 0.472043 BFGS: 141 16:28:21 -96.334567 0.459410 BFGS: 142 16:28:21 -96.361918 0.456086 BFGS: 143 16:28:21 -96.388846 0.464054 BFGS: 144 16:28:22 -96.415818 0.433563 BFGS: 145 16:28:22 -96.442639 0.459714 BFGS: 146 16:28:22 -96.469325 0.403784 BFGS: 147 16:28:23 -96.496095 0.445765 BFGS: 148 16:28:23 -96.522543 0.369984 BFGS: 149 16:28:23 -96.549263 0.413787 BFGS: 150 16:28:23 -96.575539 0.338881 BFGS: 151 16:28:24 -96.602159 0.364187 BFGS: 152 16:28:24 -96.628342 0.309092 BFGS: 153 16:28:24 -96.654826 0.314440 BFGS: 154 16:28:24 -96.680925 0.280625 BFGS: 155 16:28:24 -96.707245 0.275789 BFGS: 156 16:28:24 -96.733202 0.259881 BFGS: 157 16:28:24 -96.759309 0.253121 BFGS: 158 16:28:24 -96.785036 0.252924 BFGS: 159 16:28:25 -96.810857 0.247756 BFGS: 160 16:28:25 -96.836245 0.261100 BFGS: 161 16:28:25 -96.861690 0.256259 BFGS: 162 16:28:25 -96.886616 0.281100 BFGS: 163 16:28:26 -96.911591 0.271629 BFGS: 164 16:28:26 -96.935923 0.308495 BFGS: 165 16:28:26 -96.960338 0.286103 BFGS: 166 16:28:26 -96.983934 0.341145 BFGS: 167 16:28:26 -97.007708 0.293111 BFGS: 168 16:28:27 -97.030425 0.379471 BFGS: 169 16:28:27 -97.053457 0.292861 BFGS: 170 16:28:27 -97.075228 0.417377 BFGS: 171 16:28:27 -97.097335 0.303186 BFGS: 172 16:28:27 -97.118260 0.437209 BFGS: 173 16:28:28 -97.139324 0.328356 BFGS: 174 16:28:28 -97.159640 0.440748 BFGS: 175 16:28:28 -97.179734 0.352332 BFGS: 176 16:28:28 -97.199352 0.435771 BFGS: 177 16:28:28 -97.218514 0.357265 BFGS: 178 16:28:29 -97.237519 0.416126 BFGS: 179 16:28:29 -97.255959 0.341782 BFGS: 180 16:28:29 -97.274519 0.377469 BFGS: 181 16:28:29 -97.292531 0.307410 BFGS: 182 16:28:30 -97.310888 0.319908 BFGS: 183 16:28:30 -97.328857 0.256671 BFGS: 184 16:28:30 -97.347361 0.249774 BFGS: 185 16:28:31 -97.365731 0.197938 BFGS: 186 16:28:31 -97.384817 0.196747 BFGS: 187 16:28:31 -97.404035 0.203454 BFGS: 188 16:28:31 -97.424168 0.211868 BFGS: 189 16:28:31 -97.444584 0.217457 BFGS: 190 16:28:32 -97.466242 0.224561 BFGS: 191 16:28:32 -97.487570 0.227804 BFGS: 192 16:28:32 -97.510940 0.398872 BFGS: 193 16:28:32 -97.531991 0.257105 BFGS: 194 16:28:33 -97.555806 0.396154 BFGS: 195 16:28:33 -97.578517 0.348105 BFGS: 196 16:28:33 -97.602578 0.428981 BFGS: 197 16:28:33 -97.626972 0.450652 BFGS: 198 16:28:33 -97.651917 0.501600 BFGS: 199 16:28:34 -97.677107 0.532737 BFGS: 200 16:28:34 -97.702520 0.580692 BFGS: 201 16:28:34 -97.727961 0.615431 BFGS: 202 16:28:34 -97.753361 0.660232 BFGS: 203 16:28:34 -97.778558 0.694223 BFGS: 204 16:28:34 -97.803489 0.734844 BFGS: 205 16:28:35 -97.827999 0.764396 BFGS: 206 16:28:35 -97.852051 0.798231 BFGS: 207 16:28:35 -97.875507 0.819697 BFGS: 208 16:28:35 -97.898374 0.843814 BFGS: 209 16:28:35 -97.920540 0.853925 BFGS: 210 16:28:35 -97.942345 0.865975 BFGS: 211 16:28:36 -97.963113 0.861762 BFGS: 212 16:28:36 -97.983224 0.859892 BFGS: 213 16:28:36 -98.002589 0.840929 BFGS: 214 16:28:37 -98.021311 0.824211 BFGS: 215 16:28:37 -98.039112 0.791177 BFGS: 216 16:28:37 -98.056110 0.761148 BFGS: 217 16:28:37 -98.072258 0.717174 BFGS: 218 16:28:38 -98.087687 0.676849 BFGS: 219 16:28:38 -98.102346 0.626011 BFGS: 220 16:28:38 -98.116351 0.579562 BFGS: 221 16:28:38 -98.129654 0.526486 BFGS: 222 16:28:38 -98.142364 0.478539 BFGS: 223 16:28:38 -98.154437 0.427610 BFGS: 224 16:28:39 -98.165991 0.382346 BFGS: 225 16:28:39 -98.176979 0.337048 BFGS: 226 16:28:39 -98.187535 0.297520 BFGS: 227 16:28:39 -98.197599 0.267104 BFGS: 228 16:28:40 -98.207324 0.260035 BFGS: 229 16:28:40 -98.216630 0.253132 BFGS: 230 16:28:40 -98.225684 0.246180 BFGS: 231 16:28:40 -98.234384 0.239621 BFGS: 232 16:28:41 -98.242903 0.232981 BFGS: 233 16:28:41 -98.251126 0.226847 BFGS: 234 16:28:41 -98.259220 0.220609 BFGS: 235 16:28:41 -98.267063 0.214914 BFGS: 236 16:28:42 -98.274822 0.215471 BFGS: 237 16:28:42 -98.282352 0.215168 BFGS: 238 16:28:42 -98.289839 0.215247 BFGS: 239 16:28:43 -98.297101 0.214481 BFGS: 240 16:28:43 -98.304377 0.214104 BFGS: 241 16:28:43 -98.311397 0.212931 BFGS: 242 16:28:43 -98.318483 0.212178 BFGS: 243 16:28:43 -98.325293 0.210702 BFGS: 244 16:28:43 -98.332185 0.209574 BFGS: 245 16:28:44 -98.338829 0.207921 BFGS: 246 16:28:44 -98.345517 0.206435 BFGS: 247 16:28:44 -98.352017 0.204654 BFGS: 248 16:28:44 -98.358514 0.202889 BFGS: 249 16:28:44 -98.364868 0.200987 BFGS: 250 16:28:45 -98.371189 0.199026 BFGS: 251 16:28:45 -98.377393 0.197017 BFGS: 252 16:28:45 -98.383544 0.194925 BFGS: 253 16:28:45 -98.389593 0.192836 BFGS: 254 16:28:46 -98.395579 0.190664 BFGS: 255 16:28:46 -98.401468 0.188525 BFGS: 256 16:28:46 -98.407288 0.186314 BFGS: 257 16:28:47 -98.413013 0.184160 BFGS: 258 16:28:47 -98.418665 0.181947 BFGS: 259 16:28:48 -98.424224 0.179807 BFGS: 260 16:28:48 -98.429705 0.177624 BFGS: 261 16:28:48 -98.435093 0.175528 BFGS: 262 16:28:48 -98.440402 0.173401 BFGS: 263 16:28:48 -98.445616 0.171373 BFGS: 264 16:28:48 -98.450750 0.169325 BFGS: 265 16:28:48 -98.455788 0.167385 BFGS: 266 16:28:48 -98.460745 0.165432 BFGS: 267 16:28:48 -98.465605 0.163592 BFGS: 268 16:28:48 -98.470385 0.161740 BFGS: 269 16:28:49 -98.475065 0.160000 BFGS: 270 16:28:49 -98.479636 0.158244 BFGS: 271 16:28:49 -98.484137 0.156563 BFGS: 272 16:28:49 -98.488567 0.154879 BFGS: 273 16:28:49 -98.492888 0.153267 BFGS: 274 16:28:49 -98.497148 0.151611 BFGS: 275 16:28:49 -98.501288 0.149993 BFGS: 276 16:28:50 -98.505387 0.148286 BFGS: 277 16:28:50 -98.509345 0.146574 BFGS: 278 16:28:50 -98.513295 0.144695 BFGS: 279 16:28:50 -98.517066 0.142776 BFGS: 280 16:28:50 -98.520880 0.144105 BFGS: 281 16:28:50 -98.524460 0.138282 BFGS: 282 16:28:50 -98.528142 0.142730 BFGS: 283 16:28:51 -98.531644 0.140979 BFGS: 284 16:28:51 -98.535149 0.136887 BFGS: 285 16:28:51 -98.538457 0.134057 BFGS: 286 16:28:51 -98.541859 0.130189 BFGS: 287 16:28:51 -98.545205 0.125220 BFGS: 288 16:28:51 -98.548619 0.119191 BFGS: 289 16:28:51 -98.552085 0.114750 BFGS: 290 16:28:51 -98.555621 0.100968 BFGS: 291 16:28:51 -98.559469 0.103317 BFGS: 292 16:28:52 -98.563681 0.089847 BFGS: 293 16:28:52 -98.566641 0.114182 BFGS: 294 16:28:52 -98.569784 0.113102 BFGS: 295 16:28:52 -98.572191 0.108774 BFGS: 296 16:28:52 -98.574420 0.105171 BFGS: 297 16:28:52 -98.576435 0.095157 BFGS: 298 16:28:52 -98.578274 0.088996 BFGS: 299 16:28:52 -98.579957 0.093883 BFGS: 300 16:28:52 -98.581526 0.097451 BFGS: 301 16:28:53 -98.583037 0.099358 BFGS: 302 16:28:53 -98.584570 0.099359 BFGS: 303 16:28:53 -98.586230 0.096802 BFGS: 304 16:28:53 -98.588152 0.104409 BFGS: 305 16:28:53 -98.590512 0.110779 BFGS: 306 16:28:53 -98.593546 0.114813 BFGS: 307 16:28:53 -98.597595 0.119325 BFGS: 308 16:28:54 -98.602342 0.139571 BFGS: 309 16:28:54 -98.605309 0.113063 BFGS: 310 16:28:54 -98.608867 0.091597 BFGS: 311 16:28:54 -98.610508 0.087200 BFGS: 312 16:28:55 -98.611519 0.059636 BFGS: 313 16:28:55 -98.613173 0.048326 BFGS: 314 16:28:55 -98.615309 0.069893 BFGS: 315 16:28:55 -98.617700 0.079975 BFGS: 316 16:28:55 -98.620984 0.091825 BFGS: 317 16:28:55 -98.626038 0.083851 BFGS: 318 16:28:56 -98.629978 0.106859 BFGS: 319 16:28:56 -98.632536 0.097018 BFGS: 320 16:28:56 -98.634721 0.102557 BFGS: 321 16:28:56 -98.636771 0.089472 BFGS: 322 16:28:57 -98.638777 0.091425 BFGS: 323 16:28:57 -98.640770 0.091192 BFGS: 324 16:28:57 -98.642807 0.090862 BFGS: 325 16:28:57 -98.644886 0.094571 BFGS: 326 16:28:58 -98.647019 0.097604 BFGS: 327 16:28:58 -98.649208 0.100105 BFGS: 328 16:28:58 -98.651458 0.101878 BFGS: 329 16:28:58 -98.653821 0.102509 BFGS: 330 16:28:58 -98.656306 0.191027 BFGS: 331 16:28:58 -98.659175 0.104016 BFGS: 332 16:28:58 -98.662459 0.308951 BFGS: 333 16:28:58 -98.666941 0.180528 BFGS: 334 16:28:58 -98.672982 0.378321 BFGS: 335 16:28:59 -98.681884 0.160029 BFGS: 336 16:28:59 -98.690909 0.468138 BFGS: 337 16:28:59 -98.702411 0.500868 BFGS: 338 16:28:59 -98.709596 0.372729 BFGS: 339 16:28:59 -98.719513 0.143061 BFGS: 340 16:28:59 -98.723733 0.166828 BFGS: 341 16:28:59 -98.726766 0.196300 BFGS: 342 16:28:59 -98.729041 0.234398 BFGS: 343 16:28:59 -98.730799 0.271041 BFGS: 344 16:28:59 -98.732479 0.283485 BFGS: 345 16:28:59 -98.733911 0.307561 BFGS: 346 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0.092011 BFGS: 678 16:29:55 -99.030116 0.087942 BFGS: 679 16:29:55 -99.030691 0.119439 BFGS: 680 16:29:55 -99.031307 0.128372 BFGS: 681 16:29:55 -99.031741 0.149205 BFGS: 682 16:29:55 -99.032291 0.180160 BFGS: 683 16:29:55 -99.032745 0.181345 BFGS: 684 16:29:55 -99.033302 0.182009 BFGS: 685 16:29:56 -99.033821 0.164129 BFGS: 686 16:29:56 -99.034342 0.151558 BFGS: 687 16:29:56 -99.034783 0.125178 BFGS: 688 16:29:56 -99.035146 0.123985 BFGS: 689 16:29:56 -99.035470 0.087586 BFGS: 690 16:29:56 -99.035689 0.092870 BFGS: 691 16:29:56 -99.035890 0.078740 BFGS: 692 16:29:57 -99.036020 0.069402 BFGS: 693 16:29:57 -99.036144 0.097215 BFGS: 694 16:29:57 -99.036236 0.061561 BFGS: 695 16:29:57 -99.036360 0.100883 BFGS: 696 16:29:57 -99.036498 0.100921 BFGS: 697 16:29:57 -99.036702 0.131500 BFGS: 698 16:29:57 -99.036909 0.124183 BFGS: 699 16:29:57 -99.037197 0.157480 BFGS: 700 16:29:58 -99.037496 0.151087 BFGS: 701 16:29:58 -99.037874 0.175071 BFGS: 702 16:29:58 -99.038270 0.175321 BFGS: 703 16:29:58 -99.038738 0.195106 BFGS: 704 16:29:58 -99.039170 0.192163 BFGS: 705 16:29:58 -99.039637 0.203949 BFGS: 706 16:29:58 -99.039935 0.194481 BFGS: 707 16:29:58 -99.040235 0.185164 BFGS: 708 16:29:58 -99.040511 0.181326 BFGS: 709 16:29:59 -99.040797 0.175616 BFGS: 710 16:29:59 -99.041116 0.158811 BFGS: 711 16:29:59 -99.041436 0.149306 BFGS: 712 16:29:59 -99.041776 0.128775 BFGS: 713 16:30:00 -99.042109 0.111809 BFGS: 714 16:30:00 -99.042450 0.091218 BFGS: 715 16:30:01 -99.042768 0.065530 BFGS: 716 16:30:01 -99.043095 0.046648 BFGS: 717 16:30:01 -99.043384 0.030762 BFGS: 718 16:30:01 -99.043676 0.041552 BFGS: 719 16:30:01 -99.043931 0.053138 BFGS: 720 16:30:02 -99.044178 0.076083 BFGS: 721 16:30:02 -99.044382 0.100143 BFGS: 722 16:30:02 -99.044563 0.112843 BFGS: 723 16:30:02 -99.044673 0.110022 BFGS: 724 16:30:02 -99.044701 0.055586 BFGS: 725 16:30:02 -99.044736 0.022293 BFGS: 726 16:30:02 -99.044762 0.008967 BFGS: 727 16:30:02 -99.044796 0.017916 BFGS: 728 16:30:02 -99.044821 0.022678 BFGS: 729 16:30:02 -99.044872 0.050940 BFGS: 730 16:30:02 -99.044949 0.071652 BFGS: 731 16:30:02 -99.045062 0.092274 BFGS: 732 16:30:02 -99.045205 0.074369 BFGS: 733 16:30:02 -99.045287 0.074887 BFGS: 734 16:30:02 -99.045443 0.032173 BFGS: 735 16:30:02 -99.045572 0.024160 BFGS: 736 16:30:02 -99.045654 0.048842 BFGS: 737 16:30:02 -99.045674 0.032577 BFGS: 738 16:30:02 -99.045716 0.009996 BFGS: 739 16:30:02 -99.045738 0.011237 BFGS: 740 16:30:03 -99.045750 0.006374 BFGS: 741 16:30:03 -99.045755 0.008909 BFGS: 742 16:30:03 -99.045757 0.011893 BFGS: 743 16:30:03 -99.045763 0.015148 BFGS: 744 16:30:03 -99.045775 0.017890 BFGS: 745 16:30:03 -99.045800 0.017881 BFGS: 746 16:30:03 -99.045849 0.017680 BFGS: 747 16:30:03 -99.045953 0.011811 BFGS: 748 16:30:03 -99.046154 0.016645 BFGS: 749 16:30:03 -99.046392 0.018590 BFGS: 750 16:30:03 -99.046656 0.022045 BFGS: 751 16:30:04 -99.046899 0.023220 BFGS: 752 16:30:04 -99.047173 0.028128 BFGS: 753 16:30:04 -99.047450 0.031509 BFGS: 754 16:30:04 -99.047741 0.034248 BFGS: 755 16:30:04 -99.048031 0.035973 BFGS: 756 16:30:04 -99.048333 0.037354 BFGS: 757 16:30:04 -99.048624 0.037974 BFGS: 758 16:30:04 -99.048935 0.038562 BFGS: 759 16:30:05 -99.049219 0.038533 BFGS: 760 16:30:05 -99.049522 0.038464 BFGS: 761 16:30:05 -99.049814 0.038091 BFGS: 762 16:30:05 -99.050111 0.037531 BFGS: 763 16:30:05 -99.050402 0.036770 BFGS: 764 16:30:06 -99.050695 0.035877 BFGS: 765 16:30:06 -99.050982 0.034800 BFGS: 766 16:30:06 -99.051270 0.033697 BFGS: 767 16:30:06 -99.051549 0.032337 BFGS: 768 16:30:06 -99.051828 0.031150 BFGS: 769 16:30:06 -99.052097 0.029522 BFGS: 770 16:30:06 -99.052363 0.028228 BFGS: 771 16:30:07 -99.052625 0.026590 BFGS: 772 16:30:07 -99.052872 0.026372 BFGS: 773 16:30:07 -99.053131 0.032455 BFGS: 774 16:30:07 -99.053359 0.027831 BFGS: 775 16:30:07 -99.053598 0.034663 BFGS: 776 16:30:07 -99.053820 0.032353 BFGS: 777 16:30:07 -99.054042 0.037506 BFGS: 778 16:30:08 -99.054254 0.035644 BFGS: 779 16:30:08 -99.054461 0.041161 BFGS: 780 16:30:08 -99.054662 0.038576 BFGS: 781 16:30:08 -99.054854 0.044407 BFGS: 782 16:30:08 -99.055042 0.042199 BFGS: 783 16:30:08 -99.055221 0.047150 BFGS: 784 16:30:08 -99.055396 0.046221 BFGS: 785 16:30:08 -99.055564 0.050438 BFGS: 786 16:30:08 -99.055727 0.050204 BFGS: 787 16:30:09 -99.055883 0.054224 BFGS: 788 16:30:09 -99.056036 0.054518 BFGS: 789 16:30:09 -99.056180 0.057167 BFGS: 790 16:30:09 -99.056324 0.061198 BFGS: 791 16:30:10 -99.056458 0.057594 BFGS: 792 16:30:10 -99.056594 0.066663 BFGS: 793 16:30:10 -99.056726 0.059425 BFGS: 794 16:30:10 -99.056863 0.067777 BFGS: 795 16:30:10 -99.057010 0.062080 BFGS: 796 16:30:10 -99.057166 0.066054 BFGS: 797 16:30:10 -99.057364 0.059832 BFGS: 798 16:30:10 -99.057587 0.051530 BFGS: 799 16:30:10 -99.057941 0.032614 BFGS: 800 16:30:10 -99.058409 0.092265 BFGS: 801 16:30:10 -99.058924 0.083645 BFGS: 802 16:30:10 -99.059321 0.051862 BFGS: 803 16:30:11 -99.059672 0.034063 BFGS: 804 16:30:11 -99.059992 0.025912 BFGS: 805 16:30:11 -99.060308 0.041382 BFGS: 806 16:30:11 -99.060638 0.030400 BFGS: 807 16:30:11 -99.060957 0.076020 BFGS: 808 16:30:11 -99.061301 0.052942 BFGS: 809 16:30:11 -99.061628 0.104547 BFGS: 810 16:30:11 -99.061913 0.026062 BFGS: 811 16:30:11 -99.062120 0.024048 BFGS: 812 16:30:11 -99.062262 0.019107 BFGS: 813 16:30:11 -99.062350 0.020970 BFGS: 814 16:30:11 -99.062384 0.019835 BFGS: 815 16:30:12 -99.062390 0.037951 BFGS: 816 16:30:12 -99.062400 0.022045 BFGS: 817 16:30:12 -99.062415 0.015651 BFGS: 818 16:30:12 -99.062423 0.016972 BFGS: 819 16:30:12 -99.062437 0.028364 BFGS: 820 16:30:12 -99.062448 0.026142 BFGS: 821 16:30:12 -99.062459 0.039098 BFGS: 822 16:30:12 -99.062469 0.030913 BFGS: 823 16:30:12 -99.062479 0.059445 BFGS: 824 16:30:12 -99.062485 0.045714 BFGS: 825 16:30:12 -99.062492 0.043764 BFGS: 826 16:30:12 -99.062504 0.046801 BFGS: 827 16:30:13 -99.062523 0.038607 BFGS: 828 16:30:13 -99.062551 0.035680 BFGS: 829 16:30:13 -99.062581 0.022089 BFGS: 830 16:30:13 -99.062604 0.015600 BFGS: 831 16:30:13 -99.062617 0.015221 BFGS: 832 16:30:13 -99.062622 0.015265 BFGS: 833 16:30:13 -99.062626 0.014406 BFGS: 834 16:30:13 -99.062630 0.015220 BFGS: 835 16:30:13 -99.062632 0.016569 BFGS: 836 16:30:13 -99.062633 0.017357 BFGS: 837 16:30:13 -99.062634 0.018110 BFGS: 838 16:30:13 -99.062635 0.018031 BFGS: 839 16:30:13 -99.062637 0.017569 BFGS: 840 16:30:14 -99.062639 0.016958 BFGS: 841 16:30:14 -99.062643 0.016639 BFGS: 842 16:30:14 -99.062651 0.017018 BFGS: 843 16:30:14 -99.062670 0.018756 BFGS: 844 16:30:14 -99.062715 0.020257 BFGS: 845 16:30:14 -99.062817 0.028146 BFGS: 846 16:30:14 -99.062984 0.089641 BFGS: 847 16:30:14 -99.063109 0.161394 BFGS: 848 16:30:14 -99.063228 0.149845 BFGS: 849 16:30:14 -99.063372 0.125159 BFGS: 850 16:30:14 -99.063547 0.146947 BFGS: 851 16:30:14 -99.063686 0.080298 BFGS: 852 16:30:15 -99.063852 0.122528 BFGS: 853 16:30:15 -99.063992 0.107295 BFGS: 854 16:30:15 -99.064124 0.106810 BFGS: 855 16:30:15 -99.064241 0.090875 BFGS: 856 16:30:15 -99.064348 0.100424 BFGS: 857 16:30:15 -99.064441 0.052984 BFGS: 858 16:30:15 -99.064516 0.156329 BFGS: 859 16:30:15 -99.064596 0.037760 BFGS: 860 16:30:16 -99.064656 0.058557 BFGS: 861 16:30:16 -99.064786 0.040162 BFGS: 862 16:30:16 -99.064836 0.054359 BFGS: 863 16:30:16 -99.064857 0.069775 BFGS: 864 16:30:16 -99.064881 0.048825 BFGS: 865 16:30:16 -99.064907 0.083521 BFGS: 866 16:30:16 -99.064930 0.027420 BFGS: 867 16:30:16 -99.064956 0.072219 BFGS: 868 16:30:16 -99.064985 0.046456 BFGS: 869 16:30:16 -99.065011 0.022800 BFGS: 870 16:30:17 -99.065027 0.022275 BFGS: 871 16:30:17 -99.065034 0.046648 BFGS: 872 16:30:17 -99.065032 0.065177 BFGS: 873 16:30:17 -99.065041 0.010514 BFGS: 874 16:30:17 -99.065043 0.009548 BFGS: 875 16:30:17 -99.065048 0.004535 BFGS: 876 16:30:17 -99.065048 0.008603 BFGS: 877 16:30:17 -99.065049 0.009856 BFGS: 878 16:30:17 -99.065049 0.011524 BFGS: 879 16:30:18 -99.065049 0.011732 BFGS: 880 16:30:18 -99.065051 0.011327 BFGS: 881 16:30:18 -99.065057 0.010747 BFGS: 882 16:30:18 -99.065071 0.013037 BFGS: 883 16:30:18 -99.065107 0.025082 BFGS: 884 16:30:18 -99.065191 0.056919 BFGS: 885 16:30:18 -99.065293 0.073004 BFGS: 886 16:30:18 -99.065405 0.083309 BFGS: 887 16:30:18 -99.065516 0.075726 BFGS: 888 16:30:18 -99.065625 0.118931 BFGS: 889 16:30:18 -99.065689 0.013303 BFGS: 890 16:30:18 -99.065738 0.116688 BFGS: 891 16:30:18 -99.065750 0.042451 BFGS: 892 16:30:18 -99.065760 0.027983 BFGS: 893 16:30:18 -99.065779 0.031262 BFGS: 894 16:30:19 -99.065793 0.050738 BFGS: 895 16:30:19 -99.065810 0.056619 BFGS: 896 16:30:19 -99.065824 0.007850 BFGS: 897 16:30:19 -99.065825 0.059077 BFGS: 898 16:30:19 -99.065829 0.002776 BFGS: 899 16:30:19 -99.065830 0.003923 BFGS: 900 16:30:19 -99.065830 0.008592 BFGS: 901 16:30:19 -99.065830 0.001658 BFGS: 902 16:30:19 -99.065830 0.000213 BFGS: 903 16:30:19 -99.065830 0.000107 BFGS: 904 16:30:20 -99.065830 0.000058 BFGS: 905 16:30:20 -99.065830 0.000022 BFGS: 906 16:30:20 -99.065830 0.000017 BFGS: 907 16:30:20 -99.065830 0.000005 BFGS: 908 16:30:20 -99.065830 0.000001 BFGS: 909 16:30:20 -99.065830 0.000001 BFGS: 910 16:30:20 -99.065830 0.000000 BFGS: 911 16:30:20 -99.065830 0.000000 BFGS: 912 16:30:21 -99.065830 0.000000 Minimization converged after 912 steps. Maximum force component: 3.738373351605816e-09 eV/Angstrom Maximum stress component: 3.336109120765717e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', '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', 'O', 'O', 'O', 'O'] basis = [[0.3657734 0.65956793 0.8035749 ] [0.6342266 0.15956793 0.6964251 ] [0.6342266 0.34043207 0.1964251 ] [0.3657734 0.84043207 0.3035749 ] [0.33286539 0.57904399 0.980075 ] [0.66713461 0.07904399 0.519925 ] [0.66713461 0.42095601 0.019925 ] [0.33286539 0.92095601 0.480075 ] [0.39401304 0.51270163 0.29521219] [0.60598696 0.01270163 0.20478781] [0.60598696 0.48729837 0.70478781] [0.39401304 0.98729837 0.79521219] [0.21041627 0.52452905 0.96329567] [0.78958373 0.02452905 0.53670433] [0.78958373 0.47547095 0.03670433] [0.21041627 0.97547095 0.46329567] [0.96286407 0.02826383 0.70666468] [0.03713593 0.52826383 0.79333532] [0.03713593 0.97173617 0.29333532] [0.96286407 0.47173617 0.20666468] [0.00356049 0.42621515 0.75720907] [0.99643951 0.92621515 0.74279093] [0.99643951 0.57378485 0.24279093] [0.00356049 0.07378485 0.25720907] [0.43336994 0.49177782 0.44161229] [0.56663006 0.99177782 0.05838771] [0.56663006 0.50822218 0.55838771] [0.43336994 0.00822218 0.94161229] [0.27426767 0.19724781 0.15775223] [0.72573233 0.69724781 0.34224777] [0.72573233 0.80275219 0.84224777] [0.27426767 0.30275219 0.65775223] [0.30467775 0.53733878 0.05568571] [0.69532225 0.03733878 0.44431429] [0.69532225 0.46266122 0.94431429] [0.30467775 0.96266122 0.55568571]] cellpar = Cell([[12.924376008310077, 2.5096155800508944e-17, 0.30267777155853937], [1.6145314620797857e-17, 11.832406659909424, 4.4267852477154324e-17], [-5.2253213375756395, 1.0134341938719399e-17, 6.687097887286871]]) forces = [[-3.29509691e-10 -4.46931501e-10 3.74505224e-10] [ 3.29509691e-10 -4.46931501e-10 -3.74505224e-10] [ 3.29509691e-10 4.46931501e-10 -3.74505224e-10] [-3.29509691e-10 4.46931501e-10 3.74505224e-10] [-5.23629202e-10 3.36211193e-10 -1.50842395e-10] [ 5.23629202e-10 3.36211193e-10 1.50842395e-10] [ 5.23629202e-10 -3.36211193e-10 1.50842395e-10] [-5.23629202e-10 -3.36211193e-10 -1.50842395e-10] [-7.58242740e-10 1.05382768e-09 -2.50306254e-09] [ 7.58242740e-10 1.05382768e-09 2.50306254e-09] [ 7.58242740e-10 -1.05382768e-09 2.50306254e-09] [-7.58242740e-10 -1.05382768e-09 -2.50306254e-09] [ 5.93221392e-10 2.37039555e-10 5.67915519e-10] [-5.93221392e-10 2.37039555e-10 -5.67915519e-10] [-5.93221392e-10 -2.37039555e-10 -5.67915519e-10] [ 5.93221392e-10 -2.37039555e-10 5.67915519e-10] [-2.28515219e-09 3.28291864e-09 -1.51625983e-09] [ 2.28515219e-09 3.28291864e-09 1.51625983e-09] [ 2.28515219e-09 -3.28291864e-09 1.51625983e-09] [-2.28515219e-09 -3.28291864e-09 -1.51625983e-09] [-1.97534327e-09 -3.73837335e-09 -1.95413817e-09] [ 1.97534327e-09 -3.73837335e-09 1.95413817e-09] [ 1.97534327e-09 3.73837335e-09 1.95413817e-09] [-1.97534327e-09 3.73837335e-09 -1.95413817e-09] [ 2.49297775e-09 -3.31488710e-10 3.28816705e-09] [-2.49297775e-09 -3.31488710e-10 -3.28816705e-09] [-2.49297775e-09 3.31488710e-10 -3.28816705e-09] [ 2.49297775e-09 3.31488710e-10 3.28816705e-09] [-7.30657574e-12 1.76338229e-11 4.23212052e-11] [ 7.30657574e-12 1.76338229e-11 -4.23212052e-11] [ 7.30657574e-12 -1.76338229e-11 -4.23212052e-11] [-7.30657574e-12 -1.76338229e-11 4.23212052e-11] [ 3.49568520e-10 3.59824903e-10 -2.09842877e-09] [-3.49568520e-10 3.59824903e-10 2.09842877e-09] [-3.49568520e-10 -3.59824903e-10 2.09842877e-09] [ 3.49568520e-10 -3.59824903e-10 -2.09842877e-09]] stress = [ 4.70844020e-12 -1.72164443e-11 -3.33610912e-11 -1.07842474e-29 1.88106877e-13 -2.44904997e-29] energy per atom = -2.6914661855715285 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0