element(s): ['Cl', 'O', 'Si'] AFLOW prototype label: A2B3C2_hR28_148_cf_2f_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.914855', '1.0446938', '0.64915585', '0.7987657', '0.85882145', '0.24288998', '0.55282457', '0.82786707', '0.96287248', '0.72505719', '0.87176936', '0.23990936', '0.89432783', '0.91896771', '0.13751542', '0.74289766'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.64915585] [0.00131257 0.30862202 0.551512 ] [0.88645828 0.87572643 0.83859891] [0.22565898 0.42875949 0.66866885] [0. 0. 0.7987657 ] [0.14310406 0.46227818 0.5997936 ]] spacegroup = 148 cell = [[12.9149, 0, 0], [-6.45745, 11.184631487336, 0], [0, 0, 13.4921]] ========================================= Step Time Energy fmax BFGS: 0 15:34:46 -326.230419 9.196099 BFGS: 1 15:34:46 -339.947161 7.429595 BFGS: 2 15:34:47 -351.226218 5.155727 BFGS: 3 15:34:47 -359.659627 3.071136 BFGS: 4 15:34:47 -363.407340 2.548192 BFGS: 5 15:34:47 -366.362849 2.161224 BFGS: 6 15:34:47 -369.045576 1.860046 BFGS: 7 15:34:48 -371.353340 1.582667 BFGS: 8 15:34:48 -373.265808 1.339982 BFGS: 9 15:34:49 -374.820617 1.123221 BFGS: 10 15:34:49 -376.065410 0.934846 BFGS: 11 15:34:50 -377.044065 0.846782 BFGS: 12 15:34:50 -377.794956 0.759774 BFGS: 13 15:34:51 -378.352064 0.688396 BFGS: 14 15:34:52 -378.746845 0.618935 BFGS: 15 15:34:52 -379.011955 0.557247 BFGS: 16 15:34:53 -379.184875 0.647362 BFGS: 17 15:34:53 -379.316336 0.700793 BFGS: 18 15:34:54 -379.438693 0.638296 BFGS: 19 15:34:54 -379.574894 0.461756 BFGS: 20 15:34:55 -379.720988 0.431846 BFGS: 21 15:34:55 -379.853529 0.452569 BFGS: 22 15:34:56 -379.984600 0.497458 BFGS: 23 15:34:56 -380.101801 0.523588 BFGS: 24 15:34:56 -380.209675 0.542319 BFGS: 25 15:34:57 -380.310087 0.567295 BFGS: 26 15:34:57 -380.403873 0.573339 BFGS: 27 15:34:58 -380.491931 0.569113 BFGS: 28 15:34:58 -380.575335 0.574068 BFGS: 29 15:34:59 -380.655148 0.577820 BFGS: 30 15:35:00 -380.732283 0.580566 BFGS: 31 15:35:00 -380.807112 0.588583 BFGS: 32 15:35:01 -380.879351 0.589809 BFGS: 33 15:35:02 -380.954411 0.593961 BFGS: 34 15:35:02 -381.025793 0.591883 BFGS: 35 15:35:03 -381.097566 0.590632 BFGS: 36 15:35:03 -381.168965 0.588732 BFGS: 37 15:35:04 -381.239817 0.586494 BFGS: 38 15:35:04 -381.309982 0.583793 BFGS: 39 15:35:04 -381.379364 0.580701 BFGS: 40 15:35:05 -381.447862 0.577230 BFGS: 41 15:35:06 -381.515375 0.573420 BFGS: 42 15:35:06 -381.581801 0.569300 BFGS: 43 15:35:07 -381.647045 0.564899 BFGS: 44 15:35:08 -381.711015 0.560242 BFGS: 45 15:35:09 -381.773630 0.555354 BFGS: 46 15:35:10 -381.834818 0.550252 BFGS: 47 15:35:11 -381.894517 0.544953 BFGS: 48 15:35:11 -381.951843 0.538505 BFGS: 49 15:35:12 -382.006121 0.531232 BFGS: 50 15:35:12 -382.060998 0.526474 BFGS: 51 15:35:13 -382.113601 0.520493 BFGS: 52 15:35:13 -382.164588 0.513447 BFGS: 53 15:35:14 -382.213923 0.506256 BFGS: 54 15:35:14 -382.261689 0.502235 BFGS: 55 15:35:14 -382.307253 0.497027 BFGS: 56 15:35:15 -382.351606 0.491769 BFGS: 57 15:35:15 -382.394840 0.486310 BFGS: 58 15:35:16 -382.437043 0.480789 BFGS: 59 15:35:17 -382.478239 0.475191 BFGS: 60 15:35:17 -382.518465 0.469544 BFGS: 61 15:35:18 -382.557756 0.463854 BFGS: 62 15:35:19 -382.596154 0.458134 BFGS: 63 15:35:19 -382.633703 0.452388 BFGS: 64 15:35:20 -382.670447 0.446624 BFGS: 65 15:35:21 -382.706434 0.440846 BFGS: 66 15:35:21 -382.741714 0.435059 BFGS: 67 15:35:22 -382.776334 0.429266 BFGS: 68 15:35:22 -382.810344 0.423470 BFGS: 69 15:35:22 -382.843789 0.417674 BFGS: 70 15:35:23 -382.876717 0.411879 BFGS: 71 15:35:24 -382.909168 0.406088 BFGS: 72 15:35:25 -382.941182 0.400303 BFGS: 73 15:35:25 -382.972796 0.394526 BFGS: 74 15:35:26 -383.004039 0.388758 BFGS: 75 15:35:26 -383.034937 0.383004 BFGS: 76 15:35:27 -383.065512 0.377264 BFGS: 77 15:35:28 -383.095779 0.371542 BFGS: 78 15:35:28 -383.125747 0.365842 BFGS: 79 15:35:29 -383.155421 0.360166 BFGS: 80 15:35:29 -383.184799 0.354520 BFGS: 81 15:35:30 -383.213877 0.348908 BFGS: 82 15:35:31 -383.242643 0.343336 BFGS: 83 15:35:32 -383.271086 0.337809 BFGS: 84 15:35:32 -383.299188 0.332334 BFGS: 85 15:35:33 -383.326932 0.326917 BFGS: 86 15:35:34 -383.354300 0.321565 BFGS: 87 15:35:34 -383.381274 0.316285 BFGS: 88 15:35:34 -383.407838 0.311083 BFGS: 89 15:35:35 -383.433978 0.305965 BFGS: 90 15:35:35 -383.459684 0.300933 BFGS: 91 15:35:36 -383.485084 0.301489 BFGS: 92 15:35:37 -383.507845 0.293994 BFGS: 93 15:35:37 -383.531690 0.289222 BFGS: 94 15:35:38 -383.555138 0.284277 BFGS: 95 15:35:38 -383.578215 0.279590 BFGS: 96 15:35:38 -383.600894 0.275031 BFGS: 97 15:35:39 -383.623205 0.270630 BFGS: 98 15:35:39 -383.645173 0.266383 BFGS: 99 15:35:40 -383.666828 0.262287 BFGS: 100 15:35:40 -383.688199 0.258341 BFGS: 101 15:35:41 -383.709314 0.254542 BFGS: 102 15:35:41 -383.730201 0.250885 BFGS: 103 15:35:42 -383.750888 0.247367 BFGS: 104 15:35:43 -383.771400 0.243984 BFGS: 105 15:35:43 -383.791760 0.240731 BFGS: 106 15:35:43 -383.811992 0.237604 BFGS: 107 15:35:44 -383.832115 0.234599 BFGS: 108 15:35:44 -383.852146 0.231710 BFGS: 109 15:35:45 -383.872101 0.228934 BFGS: 110 15:35:45 -383.891995 0.226265 BFGS: 111 15:35:45 -383.911838 0.223699 BFGS: 112 15:35:46 -383.931641 0.221232 BFGS: 113 15:35:46 -383.951410 0.218859 BFGS: 114 15:35:46 -383.971154 0.216576 BFGS: 115 15:35:46 -383.990876 0.214380 BFGS: 116 15:35:47 -384.010581 0.212267 BFGS: 117 15:35:47 -384.030271 0.210232 BFGS: 118 15:35:47 -384.049946 0.208273 BFGS: 119 15:35:47 -384.069608 0.206387 BFGS: 120 15:35:48 -384.089256 0.204570 BFGS: 121 15:35:49 -384.108890 0.202815 BFGS: 122 15:35:49 -384.128509 0.201141 BFGS: 123 15:35:50 -384.148103 0.199506 BFGS: 124 15:35:50 -384.167680 0.197942 BFGS: 125 15:35:50 -384.187231 0.196431 BFGS: 126 15:35:51 -384.206754 0.194976 BFGS: 127 15:35:52 -384.226244 0.193572 BFGS: 128 15:35:52 -384.245698 0.192219 BFGS: 129 15:35:53 -384.265112 0.190914 BFGS: 130 15:35:53 -384.284480 0.189656 BFGS: 131 15:35:53 -384.303798 0.188443 BFGS: 132 15:35:54 -384.323062 0.187274 BFGS: 133 15:35:54 -384.342266 0.186146 BFGS: 134 15:35:54 -384.361407 0.185059 BFGS: 135 15:35:54 -384.380478 0.184011 BFGS: 136 15:35:55 -384.399475 0.183001 BFGS: 137 15:35:55 -384.418393 0.182027 BFGS: 138 15:35:55 -384.437228 0.181654 BFGS: 139 15:35:56 -384.455975 0.182598 BFGS: 140 15:35:56 -384.474628 0.183428 BFGS: 141 15:35:57 -384.493184 0.184147 BFGS: 142 15:35:57 -384.511639 0.184758 BFGS: 143 15:35:57 -384.529986 0.185263 BFGS: 144 15:35:58 -384.548224 0.185668 BFGS: 145 15:35:58 -384.566347 0.185974 BFGS: 146 15:35:59 -384.584351 0.186185 BFGS: 147 15:35:59 -384.602234 0.186304 BFGS: 148 15:36:00 -384.619990 0.186335 BFGS: 149 15:36:00 -384.637617 0.186280 BFGS: 150 15:36:01 -384.655112 0.186144 BFGS: 151 15:36:01 -384.672471 0.185929 BFGS: 152 15:36:02 -384.689692 0.185639 BFGS: 153 15:36:02 -384.706772 0.185276 BFGS: 154 15:36:03 -384.723709 0.184845 BFGS: 155 15:36:03 -384.740500 0.184347 BFGS: 156 15:36:04 -384.757144 0.183786 BFGS: 157 15:36:04 -384.773638 0.183166 BFGS: 158 15:36:05 -384.789981 0.182488 BFGS: 159 15:36:05 -384.806171 0.181756 BFGS: 160 15:36:06 -384.822208 0.180972 BFGS: 161 15:36:06 -384.838089 0.180140 BFGS: 162 15:36:07 -384.853814 0.179261 BFGS: 163 15:36:07 -384.869383 0.178340 BFGS: 164 15:36:08 -384.884794 0.177377 BFGS: 165 15:36:08 -384.900047 0.176375 BFGS: 166 15:36:09 -384.915142 0.175338 BFGS: 167 15:36:09 -384.930078 0.174266 BFGS: 168 15:36:10 -384.944857 0.173163 BFGS: 169 15:36:10 -384.959476 0.172031 BFGS: 170 15:36:11 -384.973938 0.170872 BFGS: 171 15:36:11 -384.988243 0.169687 BFGS: 172 15:36:12 -385.002391 0.168480 BFGS: 173 15:36:12 -385.016382 0.167251 BFGS: 174 15:36:13 -385.030218 0.166004 BFGS: 175 15:36:14 -385.043900 0.164739 BFGS: 176 15:36:14 -385.057429 0.163458 BFGS: 177 15:36:15 -385.070806 0.162164 BFGS: 178 15:36:16 -385.084032 0.160857 BFGS: 179 15:36:16 -385.097109 0.160477 BFGS: 180 15:36:16 -385.110039 0.160174 BFGS: 181 15:36:17 -385.122823 0.159872 BFGS: 182 15:36:17 -385.135463 0.159571 BFGS: 183 15:36:17 -385.147960 0.159271 BFGS: 184 15:36:17 -385.160317 0.158970 BFGS: 185 15:36:18 -385.172536 0.158669 BFGS: 186 15:36:18 -385.184618 0.158368 BFGS: 187 15:36:18 -385.196565 0.158066 BFGS: 188 15:36:19 -385.208380 0.157762 BFGS: 189 15:36:19 -385.220065 0.157458 BFGS: 190 15:36:20 -385.231622 0.157152 BFGS: 191 15:36:20 -385.243054 0.156844 BFGS: 192 15:36:20 -385.254362 0.156535 BFGS: 193 15:36:21 -385.265548 0.156223 BFGS: 194 15:36:21 -385.276616 0.155909 BFGS: 195 15:36:21 -385.287567 0.155592 BFGS: 196 15:36:22 -385.298404 0.155273 BFGS: 197 15:36:22 -385.309129 0.154952 BFGS: 198 15:36:22 -385.319744 0.154628 BFGS: 199 15:36:22 -385.330252 0.154301 BFGS: 200 15:36:23 -385.340656 0.153972 BFGS: 201 15:36:23 -385.350957 0.153639 BFGS: 202 15:36:23 -385.361157 0.153304 BFGS: 203 15:36:24 -385.371260 0.152966 BFGS: 204 15:36:24 -385.381268 0.152625 BFGS: 205 15:36:25 -385.391183 0.152281 BFGS: 206 15:36:25 -385.401007 0.151934 BFGS: 207 15:36:25 -385.410743 0.151584 BFGS: 208 15:36:26 -385.420393 0.151230 BFGS: 209 15:36:26 -385.429960 0.150874 BFGS: 210 15:36:26 -385.439445 0.150515 BFGS: 211 15:36:27 -385.448852 0.150153 BFGS: 212 15:36:27 -385.458183 0.149788 BFGS: 213 15:36:27 -385.467440 0.149420 BFGS: 214 15:36:27 -385.476626 0.149049 BFGS: 215 15:36:27 -385.485742 0.148675 BFGS: 216 15:36:27 -385.494792 0.148299 BFGS: 217 15:36:27 -385.503777 0.147919 BFGS: 218 15:36:28 -385.512701 0.147536 BFGS: 219 15:36:28 -385.521565 0.147151 BFGS: 220 15:36:28 -385.530372 0.146762 BFGS: 221 15:36:28 -385.539124 0.146371 BFGS: 222 15:36:28 -385.547824 0.145977 BFGS: 223 15:36:28 -385.556473 0.145580 BFGS: 224 15:36:28 -385.565076 0.145181 BFGS: 225 15:36:28 -385.573633 0.144779 BFGS: 226 15:36:29 -385.582148 0.144375 BFGS: 227 15:36:29 -385.590622 0.143968 BFGS: 228 15:36:29 -385.599058 0.143559 BFGS: 229 15:36:29 -385.607459 0.143147 BFGS: 230 15:36:29 -385.615827 0.142734 BFGS: 231 15:36:29 -385.624164 0.142318 BFGS: 232 15:36:29 -385.632474 0.141899 BFGS: 233 15:36:29 -385.640758 0.141479 BFGS: 234 15:36:29 -385.649019 0.141055 BFGS: 235 15:36:30 -385.657261 0.140630 BFGS: 236 15:36:30 -385.665485 0.140201 BFGS: 237 15:36:30 -385.673696 0.139768 BFGS: 238 15:36:30 -385.681895 0.139330 BFGS: 239 15:36:30 -385.690089 0.138882 BFGS: 240 15:36:30 -385.698284 0.138509 BFGS: 241 15:36:31 -385.706456 0.138130 BFGS: 242 15:36:31 -385.714608 0.137773 BFGS: 243 15:36:31 -385.722735 0.137418 BFGS: 244 15:36:32 -385.730840 0.137074 BFGS: 245 15:36:33 -385.738922 0.136733 BFGS: 246 15:36:33 -385.746983 0.136400 BFGS: 247 15:36:34 -385.755025 0.136070 BFGS: 248 15:36:35 -385.763049 0.135746 BFGS: 249 15:36:35 -385.771057 0.135426 BFGS: 250 15:36:36 -385.779053 0.135111 BFGS: 251 15:36:36 -385.787038 0.134799 BFGS: 252 15:36:36 -385.795014 0.134491 BFGS: 253 15:36:37 -385.802985 0.134186 BFGS: 254 15:36:37 -385.810952 0.133885 BFGS: 255 15:36:38 -385.818918 0.133587 BFGS: 256 15:36:38 -385.826885 0.133292 BFGS: 257 15:36:39 -385.834856 0.133000 BFGS: 258 15:36:39 -385.842832 0.132710 BFGS: 259 15:36:39 -385.850815 0.132423 BFGS: 260 15:36:39 -385.858807 0.132138 BFGS: 261 15:36:39 -385.866811 0.131856 BFGS: 262 15:36:39 -385.874827 0.131576 BFGS: 263 15:36:39 -385.882858 0.131297 BFGS: 264 15:36:40 -385.890905 0.131020 BFGS: 265 15:36:40 -385.898969 0.130745 BFGS: 266 15:36:40 -385.907052 0.130470 BFGS: 267 15:36:41 -385.915154 0.130196 BFGS: 268 15:36:41 -385.923278 0.129923 BFGS: 269 15:36:41 -385.931423 0.129649 BFGS: 270 15:36:42 -385.939590 0.129376 BFGS: 271 15:36:42 -385.947781 0.129103 BFGS: 272 15:36:43 -385.955996 0.128829 BFGS: 273 15:36:43 -385.964235 0.128553 BFGS: 274 15:36:43 -385.972500 0.128277 BFGS: 275 15:36:43 -385.980790 0.127999 BFGS: 276 15:36:43 -385.989106 0.127720 BFGS: 277 15:36:44 -385.997448 0.127438 BFGS: 278 15:36:44 -386.005817 0.127155 BFGS: 279 15:36:44 -386.014212 0.126869 BFGS: 280 15:36:44 -386.022634 0.126581 BFGS: 281 15:36:44 -386.031084 0.126291 BFGS: 282 15:36:45 -386.039561 0.125998 BFGS: 283 15:36:45 -386.048065 0.125703 BFGS: 284 15:36:45 -386.056596 0.125405 BFGS: 285 15:36:45 -386.065155 0.125103 BFGS: 286 15:36:46 -386.073742 0.124799 BFGS: 287 15:36:46 -386.082356 0.124491 BFGS: 288 15:36:46 -386.090997 0.124180 BFGS: 289 15:36:46 -386.099665 0.123866 BFGS: 290 15:36:46 -386.108360 0.123548 BFGS: 291 15:36:47 -386.117082 0.123226 BFGS: 292 15:36:47 -386.125831 0.122901 BFGS: 293 15:36:47 -386.134605 0.122572 BFGS: 294 15:36:48 -386.143406 0.122240 BFGS: 295 15:36:48 -386.152233 0.121904 BFGS: 296 15:36:48 -386.161086 0.121564 BFGS: 297 15:36:49 -386.169964 0.121221 BFGS: 298 15:36:49 -386.178867 0.120875 BFGS: 299 15:36:49 -386.187796 0.120525 BFGS: 300 15:36:49 -386.196749 0.120172 BFGS: 301 15:36:50 -386.205726 0.119816 BFGS: 302 15:36:50 -386.214728 0.119457 BFGS: 303 15:36:51 -386.223753 0.119095 BFGS: 304 15:36:51 -386.232802 0.118730 BFGS: 305 15:36:51 -386.241875 0.118362 BFGS: 306 15:36:52 -386.250970 0.117991 BFGS: 307 15:36:52 -386.260088 0.117618 BFGS: 308 15:36:52 -386.269229 0.117242 BFGS: 309 15:36:53 -386.278391 0.116864 BFGS: 310 15:36:53 -386.287575 0.116484 BFGS: 311 15:36:53 -386.296781 0.116102 BFGS: 312 15:36:54 -386.306008 0.115717 BFGS: 313 15:36:54 -386.315256 0.115329 BFGS: 314 15:36:54 -386.324524 0.114939 BFGS: 315 15:36:55 -386.333812 0.114546 BFGS: 316 15:36:55 -386.343119 0.114151 BFGS: 317 15:36:56 -386.352445 0.113753 BFGS: 318 15:36:56 -386.361789 0.113353 BFGS: 319 15:36:56 -386.371152 0.112949 BFGS: 320 15:36:57 -386.380531 0.112543 BFGS: 321 15:36:57 -386.389927 0.112134 BFGS: 322 15:36:57 -386.399339 0.111722 BFGS: 323 15:36:58 -386.408767 0.111306 BFGS: 324 15:36:58 -386.418209 0.110888 BFGS: 325 15:36:58 -386.427665 0.110467 BFGS: 326 15:36:59 -386.437134 0.110043 BFGS: 327 15:36:59 -386.446616 0.109615 BFGS: 328 15:36:59 -386.456110 0.109185 BFGS: 329 15:36:59 -386.465615 0.108751 BFGS: 330 15:37:00 -386.475129 0.108314 BFGS: 331 15:37:00 -386.484653 0.107875 BFGS: 332 15:37:00 -386.494185 0.107433 BFGS: 333 15:37:01 -386.503725 0.107204 BFGS: 334 15:37:01 -386.513271 0.107430 BFGS: 335 15:37:01 -386.522823 0.107624 BFGS: 336 15:37:01 -386.532390 0.107270 BFGS: 337 15:37:01 -386.541933 0.107472 BFGS: 338 15:37:02 -386.551495 0.107367 BFGS: 339 15:37:02 -386.561041 0.107578 BFGS: 340 15:37:02 -386.570602 0.107575 BFGS: 341 15:37:02 -386.580151 0.107788 BFGS: 342 15:37:03 -386.589714 0.107840 BFGS: 343 15:37:04 -386.599267 0.108047 BFGS: 344 15:37:04 -386.608831 0.108130 BFGS: 345 15:37:05 -386.618387 0.108326 BFGS: 346 15:37:05 -386.627951 0.108423 BFGS: 347 15:37:05 -386.637508 0.108605 BFGS: 348 15:37:06 -386.647071 0.108706 BFGS: 349 15:37:06 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1048 15:39:34 -390.173968 0.006251 BFGS: 1049 15:39:34 -390.174221 0.005466 BFGS: 1050 15:39:34 -390.174381 0.005452 BFGS: 1051 15:39:34 -390.174501 0.005691 BFGS: 1052 15:39:35 -390.174565 0.006000 BFGS: 1053 15:39:35 -390.174569 0.006199 BFGS: 1054 15:39:35 -390.174548 0.006201 BFGS: 1055 15:39:35 -390.174523 0.006094 BFGS: 1056 15:39:35 -390.174500 0.005866 BFGS: 1057 15:39:35 -390.174483 0.005456 BFGS: 1058 15:39:36 -390.174489 0.004788 BFGS: 1059 15:39:36 -390.174540 0.006104 BFGS: 1060 15:39:36 -390.174662 0.010925 BFGS: 1061 15:39:36 -390.174842 0.015602 BFGS: 1062 15:39:36 -390.175043 0.017894 BFGS: 1063 15:39:36 -390.175239 0.017454 BFGS: 1064 15:39:37 -390.175448 0.014152 BFGS: 1065 15:39:37 -390.175690 0.012446 BFGS: 1066 15:39:37 -390.175970 0.015893 BFGS: 1067 15:39:37 -390.176281 0.018705 BFGS: 1068 15:39:37 -390.176618 0.020951 BFGS: 1069 15:39:37 -390.176976 0.022716 BFGS: 1070 15:39:38 -390.177350 0.024086 BFGS: 1071 15:39:38 -390.177735 0.025127 BFGS: 1072 15:39:38 -390.178130 0.025890 BFGS: 1073 15:39:38 -390.178532 0.026417 BFGS: 1074 15:39:38 -390.178936 0.026743 BFGS: 1075 15:39:38 -390.179343 0.026896 BFGS: 1076 15:39:39 -390.179749 0.026902 BFGS: 1077 15:39:39 -390.180152 0.026780 BFGS: 1078 15:39:39 -390.180552 0.026548 BFGS: 1079 15:39:39 -390.180946 0.026223 BFGS: 1080 15:39:39 -390.181335 0.025818 BFGS: 1081 15:39:40 -390.181715 0.025345 BFGS: 1082 15:39:40 -390.182088 0.024812 BFGS: 1083 15:39:40 -390.182452 0.024231 BFGS: 1084 15:39:40 -390.182807 0.023607 BFGS: 1085 15:39:40 -390.183151 0.022947 BFGS: 1086 15:39:40 -390.183485 0.022256 BFGS: 1087 15:39:41 -390.183808 0.021540 BFGS: 1088 15:39:41 -390.184121 0.020803 BFGS: 1089 15:39:41 -390.184422 0.020047 BFGS: 1090 15:39:41 -390.184711 0.019276 BFGS: 1091 15:39:41 -390.184989 0.018493 BFGS: 1092 15:39:41 -390.185255 0.017698 BFGS: 1093 15:39:42 -390.185510 0.016895 BFGS: 1094 15:39:42 -390.185753 0.016084 BFGS: 1095 15:39:42 -390.185984 0.015266 BFGS: 1096 15:39:42 -390.186203 0.014444 BFGS: 1097 15:39:42 -390.186411 0.013616 BFGS: 1098 15:39:42 -390.186606 0.012785 BFGS: 1099 15:39:43 -390.186790 0.011950 BFGS: 1100 15:39:43 -390.186963 0.011112 BFGS: 1101 15:39:43 -390.187123 0.010271 BFGS: 1102 15:39:43 -390.187272 0.009427 BFGS: 1103 15:39:44 -390.187409 0.008580 BFGS: 1104 15:39:44 -390.187535 0.007730 BFGS: 1105 15:39:44 -390.187650 0.006876 BFGS: 1106 15:39:44 -390.187753 0.006019 BFGS: 1107 15:39:44 -390.187844 0.005157 BFGS: 1108 15:39:44 -390.187924 0.004289 BFGS: 1109 15:39:45 -390.187994 0.003414 BFGS: 1110 15:39:45 -390.188051 0.002528 BFGS: 1111 15:39:45 -390.188098 0.001628 BFGS: 1112 15:39:45 -390.188133 0.000701 BFGS: 1113 15:39:45 -390.188149 0.000069 BFGS: 1114 15:39:45 -390.188149 0.000034 BFGS: 1115 15:39:46 -390.188150 0.000013 BFGS: 1116 15:39:46 -390.188150 0.000008 BFGS: 1117 15:39:46 -390.188150 0.000004 BFGS: 1118 15:39:46 -390.188150 0.000003 BFGS: 1119 15:39:46 -390.188150 0.000001 BFGS: 1120 15:39:46 -390.188150 0.000001 BFGS: 1121 15:39:46 -390.188150 0.000000 BFGS: 1122 15:39:47 -390.188150 0.000000 BFGS: 1123 15:39:47 -390.188150 0.000000 BFGS: 1124 15:39:47 -390.188150 0.000000 Minimization converged after 1124 steps. Maximum force component: 6.8916672617625145e-09 eV/Angstrom Maximum stress component: 7.105664340835873e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 6.42960643e-01] [6.66666667e-01 3.33333333e-01 9.76293976e-01] [3.33333333e-01 6.66666667e-01 3.09627310e-01] [0.00000000e+00 9.77446338e-18 3.57039357e-01] [6.66666667e-01 3.33333333e-01 6.90372690e-01] [3.33333333e-01 6.66666667e-01 2.37060238e-02] [4.68308405e-02 3.91555322e-01 4.50611932e-01] [6.08444678e-01 6.55275518e-01 4.50611932e-01] [3.44724482e-01 9.53169160e-01 4.50611932e-01] [7.13497507e-01 7.24888655e-01 7.83945265e-01] [2.75111345e-01 9.88608852e-01 7.83945265e-01] [1.13911483e-02 2.86502493e-01 7.83945265e-01] [3.80164174e-01 5.82219887e-02 1.17278598e-01] [9.41778011e-01 3.21942185e-01 1.17278598e-01] [6.78057815e-01 6.19835826e-01 1.17278598e-01] [9.53169160e-01 6.08444678e-01 5.49388068e-01] [3.91555322e-01 3.44724482e-01 5.49388068e-01] [6.55275518e-01 4.68308405e-02 5.49388068e-01] [6.19835826e-01 9.41778011e-01 8.82721402e-01] [5.82219887e-02 6.78057815e-01 8.82721402e-01] [3.21942185e-01 3.80164174e-01 8.82721402e-01] [2.86502493e-01 2.75111345e-01 2.16054735e-01] [7.24888655e-01 1.13911483e-02 2.16054735e-01] [9.88608852e-01 7.13497507e-01 2.16054735e-01] [9.19755369e-01 3.51180825e-02 8.84203012e-01] [9.64881918e-01 8.84637286e-01 8.84203012e-01] [1.15362714e-01 8.02446314e-02 8.84203012e-01] [5.86422035e-01 3.68451416e-01 2.17536345e-01] [6.31548584e-01 2.17970619e-01 2.17536345e-01] [7.82029381e-01 4.13577965e-01 2.17536345e-01] [2.53088702e-01 7.01784749e-01 5.50869679e-01] [2.98215251e-01 5.51303953e-01 5.50869679e-01] [4.48696047e-01 7.46911298e-01 5.50869679e-01] [8.02446314e-02 9.64881918e-01 1.15796988e-01] [3.51180825e-02 1.15362714e-01 1.15796988e-01] [8.84637286e-01 9.19755369e-01 1.15796988e-01] [7.46911298e-01 2.98215251e-01 4.49130321e-01] [7.01784749e-01 4.48696047e-01 4.49130321e-01] [5.51303953e-01 2.53088702e-01 4.49130321e-01] [4.13577965e-01 6.31548584e-01 7.82463655e-01] [3.68451416e-01 7.82029381e-01 7.82463655e-01] [2.17970619e-01 5.86422035e-01 7.82463655e-01] [1.71180181e-01 6.86307410e-01 6.82972815e-01] [3.13692590e-01 4.84872772e-01 6.82972815e-01] [5.15127228e-01 8.28819819e-01 6.82972815e-01] [8.37846848e-01 1.96407431e-02 1.63061483e-02] [9.80359257e-01 8.18206105e-01 1.63061483e-02] [1.81793895e-01 1.62153152e-01 1.63061483e-02] [5.04513515e-01 3.52974076e-01 3.49639482e-01] [6.47025924e-01 1.51539438e-01 3.49639482e-01] [8.48460562e-01 4.95486485e-01 3.49639482e-01] [8.28819819e-01 3.13692590e-01 3.17027185e-01] [6.86307410e-01 5.15127228e-01 3.17027185e-01] [4.84872772e-01 1.71180181e-01 3.17027185e-01] [4.95486485e-01 6.47025924e-01 6.50360518e-01] [3.52974076e-01 8.48460562e-01 6.50360518e-01] [1.51539438e-01 5.04513515e-01 6.50360518e-01] [1.62153152e-01 9.80359257e-01 9.83693852e-01] [1.96407431e-02 1.81793895e-01 9.83693852e-01] [8.18206105e-01 8.37846848e-01 9.83693852e-01] [7.83785601e-18 0.00000000e+00 8.57512782e-01] [6.66666667e-01 3.33333333e-01 1.90846115e-01] [3.33333333e-01 6.66666667e-01 5.24179449e-01] [0.00000000e+00 1.46765708e-17 1.42487218e-01] [6.66666667e-01 3.33333333e-01 4.75820551e-01] [3.33333333e-01 6.66666667e-01 8.09153885e-01] [2.41894020e-01 7.63719743e-01 6.19156439e-01] [2.36280257e-01 4.78174277e-01 6.19156439e-01] [5.21825723e-01 7.58105980e-01 6.19156439e-01] [9.08560687e-01 9.70530760e-02 9.52489773e-01] [9.02946924e-01 8.11507611e-01 9.52489773e-01] [1.88492389e-01 9.14393133e-02 9.52489773e-01] [5.75227353e-01 4.30386409e-01 2.85823106e-01] [5.69613591e-01 1.44840944e-01 2.85823106e-01] [8.55159056e-01 4.24772647e-01 2.85823106e-01] [7.58105980e-01 2.36280257e-01 3.80843561e-01] [7.63719743e-01 5.21825723e-01 3.80843561e-01] [4.78174277e-01 2.41894020e-01 3.80843561e-01] [4.24772647e-01 5.69613591e-01 7.14176894e-01] [4.30386409e-01 8.55159056e-01 7.14176894e-01] [1.44840944e-01 5.75227353e-01 7.14176894e-01] [9.14393133e-02 9.02946924e-01 4.75102274e-02] [9.70530760e-02 1.88492389e-01 4.75102274e-02] [8.11507611e-01 9.08560687e-01 4.75102274e-02]] cellpar = Cell([[14.75437585675268, -8.520125309621273e-12, 3.788855390146419e-16], [-7.377187928368966, 12.777664308935764, 4.372992865902757e-16], [-6.482918082735367e-16, 1.143354499822268e-15, 17.948425057090844]]) forces = [[-3.22952028e-26 5.69752510e-26 8.94259137e-10] [-3.22960110e-26 5.69587313e-26 8.94259137e-10] [-3.23042554e-26 5.69730110e-26 8.94259137e-10] [ 3.22848568e-26 -5.69394117e-26 -8.94259137e-10] [ 3.22952028e-26 -5.69573313e-26 -8.94259137e-10] [ 3.22822704e-26 -5.69349318e-26 -8.94259137e-10] [ 1.07373368e-10 1.36673058e-10 4.55033679e-12] [-1.72049024e-10 2.46515349e-11 4.55033679e-12] [ 6.46756566e-11 -1.61324593e-10 4.55033679e-12] [ 1.07373368e-10 1.36673058e-10 4.55033679e-12] [-1.72049024e-10 2.46515349e-11 4.55033679e-12] [ 6.46756566e-11 -1.61324593e-10 4.55033679e-12] [ 1.07373368e-10 1.36673058e-10 4.55033679e-12] [-1.72049024e-10 2.46515349e-11 4.55033679e-12] [ 6.46756566e-11 -1.61324593e-10 4.55033679e-12] [-1.07373368e-10 -1.36673058e-10 -4.55033679e-12] [ 1.72049024e-10 -2.46515349e-11 -4.55033679e-12] [-6.46756566e-11 1.61324593e-10 -4.55033679e-12] [-1.07373368e-10 -1.36673058e-10 -4.55033679e-12] [ 1.72049024e-10 -2.46515349e-11 -4.55033679e-12] [-6.46756566e-11 1.61324593e-10 -4.55033679e-12] [-1.07373368e-10 -1.36673058e-10 -4.55033679e-12] [ 1.72049024e-10 -2.46515349e-11 -4.55033679e-12] [-6.46756566e-11 1.61324593e-10 -4.55033679e-12] [ 6.89166726e-09 -1.83424248e-09 1.58494958e-09] [-1.85733305e-09 6.88548016e-09 1.58494958e-09] [-5.03433421e-09 -5.05123768e-09 1.58494958e-09] [ 6.89166726e-09 -1.83424248e-09 1.58494958e-09] [-1.85733305e-09 6.88548016e-09 1.58494958e-09] [-5.03433421e-09 -5.05123768e-09 1.58494958e-09] [ 6.89166726e-09 -1.83424248e-09 1.58494958e-09] [-1.85733305e-09 6.88548016e-09 1.58494958e-09] [-5.03433421e-09 -5.05123768e-09 1.58494958e-09] [-6.89166726e-09 1.83424248e-09 -1.58494958e-09] [ 1.85733305e-09 -6.88548016e-09 -1.58494958e-09] [ 5.03433421e-09 5.05123768e-09 -1.58494958e-09] [-6.89166726e-09 1.83424248e-09 -1.58494958e-09] [ 1.85733305e-09 -6.88548016e-09 -1.58494958e-09] [ 5.03433421e-09 5.05123768e-09 -1.58494958e-09] [-6.89166726e-09 1.83424248e-09 -1.58494958e-09] [ 1.85733305e-09 -6.88548016e-09 -1.58494958e-09] [ 5.03433421e-09 5.05123768e-09 -1.58494958e-09] [ 6.87726807e-09 -6.58478124e-10 -2.08814421e-09] [-2.86837525e-09 6.28512792e-09 -2.08814421e-09] [-4.00889282e-09 -5.62664980e-09 -2.08814421e-09] [ 6.87726807e-09 -6.58478124e-10 -2.08814421e-09] [-2.86837525e-09 6.28512792e-09 -2.08814421e-09] [-4.00889282e-09 -5.62664980e-09 -2.08814421e-09] [ 6.87726807e-09 -6.58478124e-10 -2.08814421e-09] [-2.86837525e-09 6.28512792e-09 -2.08814421e-09] [-4.00889282e-09 -5.62664980e-09 -2.08814421e-09] [-6.87726807e-09 6.58478124e-10 2.08814421e-09] [ 2.86837525e-09 -6.28512792e-09 2.08814421e-09] [ 4.00889282e-09 5.62664980e-09 2.08814421e-09] [-6.87726807e-09 6.58478124e-10 2.08814421e-09] [ 2.86837525e-09 -6.28512792e-09 2.08814421e-09] [ 4.00889282e-09 5.62664980e-09 2.08814421e-09] [-6.87726807e-09 6.58478124e-10 2.08814421e-09] [ 2.86837525e-09 -6.28512792e-09 2.08814421e-09] [ 4.00889282e-09 5.62664980e-09 2.08814421e-09] [-1.35501490e-25 2.44817573e-25 3.84540657e-09] [-1.35667024e-25 2.45104288e-25 3.84540657e-09] [-1.36246395e-25 2.44960930e-25 3.84540657e-09] [ 1.32025264e-25 -2.43384002e-25 -3.84540657e-09] [ 1.32190798e-25 -2.43670716e-25 -3.84540657e-09] [ 1.32935704e-25 -2.43814073e-25 -3.84540657e-09] [-2.26507748e-09 5.86358628e-10 3.12627794e-09] [ 6.24737273e-10 -2.25479395e-09 3.12627794e-09] [ 1.64034021e-09 1.66843533e-09 3.12627794e-09] [-2.26507748e-09 5.86358628e-10 3.12627794e-09] [ 6.24737273e-10 -2.25479395e-09 3.12627794e-09] [ 1.64034021e-09 1.66843533e-09 3.12627794e-09] [-2.26507748e-09 5.86358628e-10 3.12627794e-09] [ 6.24737273e-10 -2.25479395e-09 3.12627794e-09] [ 1.64034021e-09 1.66843533e-09 3.12627794e-09] [ 2.26507748e-09 -5.86358628e-10 -3.12627794e-09] [-6.24737273e-10 2.25479395e-09 -3.12627794e-09] [-1.64034021e-09 -1.66843533e-09 -3.12627794e-09] [ 2.26507748e-09 -5.86358628e-10 -3.12627794e-09] [-6.24737273e-10 2.25479395e-09 -3.12627794e-09] [-1.64034021e-09 -1.66843533e-09 -3.12627794e-09] [ 2.26507748e-09 -5.86358628e-10 -3.12627794e-09] [-6.24737273e-10 2.25479395e-09 -3.12627794e-09] [-1.64034021e-09 -1.66843533e-09 -3.12627794e-09]] stress = [7.10566434e-11 7.10566434e-11 6.62240218e-11 1.33846009e-26 8.19358490e-27 1.08967683e-26] energy per atom = -4.578321711402536 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0