element(s): ['Cl', 'H', 'O'] AFLOW prototype label: AB13C6_oP80_57_c_d6e_2d2e Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.6409', '0.98482133', '2.6512822', '0.20686666', '0.27070193', '0.21522786', '0.10464451', '0.063592033', '0.3896812', '0.32178672', '0.11206037', '0.97426296', '0.20451515', '0.38747321', '0.41132635', '0.20067849', '0.64410876', '0.93637138', '0.085270522', '0.6867369', '0.14905925', '0.1242433', '0.96221102', '0.32436775', '0.080893944', '0.7789768', '0.47249254', '0.083473287', '0.39979911', '0.52479698', '0.37230037', '0.15584825', '0.86159505', '0.38762373'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.20686666 0.25 0. ] [0.27070193 0.21522786 0.25 ] [0.11206037 0.97426296 0.20451515] [0.38747321 0.41132635 0.20067849] [0.64410876 0.93637138 0.08527052] [0.6867369 0.14905925 0.1242433 ] [0.96221102 0.32436775 0.08089394] [0.7789768 0.47249254 0.08347329] [0.10464451 0.06359203 0.25 ] [0.3896812 0.32178672 0.25 ] [0.39979911 0.52479698 0.37230037] [0.15584825 0.86159505 0.38762373]] spacegroup = 57 cell = [[6.6409, 0, 0], [0, 6.5401, 0], [0, 0, 17.6069]] ========================================= Step Time Energy fmax BFGS: 0 14:06:30 -289.864315 3.8153 BFGS: 1 14:06:30 -291.884199 2.9265 BFGS: 2 14:06:30 -293.173442 1.2495 BFGS: 3 14:06:30 -293.767109 1.6739 BFGS: 4 14:06:31 -294.165200 1.3929 BFGS: 5 14:06:31 -294.981515 1.1123 BFGS: 6 14:06:31 -295.674250 0.9560 BFGS: 7 14:06:31 -295.314271 2.8914 BFGS: 8 14:06:31 -295.874610 0.6889 BFGS: 9 14:06:31 -295.944986 0.4799 BFGS: 10 14:06:32 -296.006645 0.2274 BFGS: 11 14:06:32 -296.035206 0.2561 BFGS: 12 14:06:32 -296.058478 0.2539 BFGS: 13 14:06:33 -296.103146 0.2328 BFGS: 14 14:06:33 -296.123882 0.2026 BFGS: 15 14:06:33 -296.156114 0.1624 BFGS: 16 14:06:33 -296.178696 0.1578 BFGS: 17 14:06:34 -296.199747 0.1378 BFGS: 18 14:06:34 -296.212011 0.1270 BFGS: 19 14:06:34 -296.229173 0.1539 BFGS: 20 14:06:35 -296.265508 0.2531 BFGS: 21 14:06:35 -296.333802 0.4840 BFGS: 22 14:06:36 -296.405213 0.7258 BFGS: 23 14:06:36 -296.469485 1.1532 BFGS: 24 14:06:36 -296.560666 1.4482 BFGS: 25 14:06:37 -296.793958 1.2506 BFGS: 26 14:06:37 -297.208767 0.8658 BFGS: 27 14:06:38 -297.349947 1.0378 BFGS: 28 14:06:38 -297.553471 0.6941 BFGS: 29 14:06:38 -297.684924 0.3491 BFGS: 30 14:06:39 -297.760863 0.2257 BFGS: 31 14:06:39 -297.790433 0.1832 BFGS: 32 14:06:39 -297.829056 0.2540 BFGS: 33 14:06:40 -297.863675 0.2124 BFGS: 34 14:06:40 -297.894997 0.1593 BFGS: 35 14:06:41 -297.918409 0.1919 BFGS: 36 14:06:41 -297.937513 0.1996 BFGS: 37 14:06:41 -297.956401 0.2030 BFGS: 38 14:06:42 -297.977399 0.1809 BFGS: 39 14:06:42 -297.989716 0.1115 BFGS: 40 14:06:42 -297.995405 0.1086 BFGS: 41 14:06:43 -298.001245 0.1021 BFGS: 42 14:06:43 -298.008760 0.1400 BFGS: 43 14:06:44 -298.017304 0.1463 BFGS: 44 14:06:44 -298.025051 0.1108 BFGS: 45 14:06:44 -298.030765 0.0686 BFGS: 46 14:06:45 -298.034664 0.0542 BFGS: 47 14:06:45 -298.037972 0.0550 BFGS: 48 14:06:45 -298.042264 0.0610 BFGS: 49 14:06:46 -298.047690 0.0997 BFGS: 50 14:06:46 -298.055182 0.1256 BFGS: 51 14:06:46 -298.064791 0.1249 BFGS: 52 14:06:47 -298.073663 0.0936 BFGS: 53 14:06:47 -298.079306 0.0710 BFGS: 54 14:06:47 -298.082036 0.0595 BFGS: 55 14:06:48 -298.083988 0.0468 BFGS: 56 14:06:48 -298.086982 0.0592 BFGS: 57 14:06:49 -298.091025 0.0776 BFGS: 58 14:06:49 -298.095932 0.0845 BFGS: 59 14:06:50 -298.100683 0.0817 BFGS: 60 14:06:50 -298.104623 0.0644 BFGS: 61 14:06:51 -298.107330 0.0497 BFGS: 62 14:06:52 -298.109542 0.0484 BFGS: 63 14:06:52 -298.111738 0.0599 BFGS: 64 14:06:53 -298.114177 0.0712 BFGS: 65 14:06:53 -298.117543 0.0750 BFGS: 66 14:06:54 -298.122410 0.0766 BFGS: 67 14:06:54 -298.128155 0.0758 BFGS: 68 14:06:55 -298.133781 0.0804 BFGS: 69 14:06:55 -298.136868 0.0764 BFGS: 70 14:06:56 -298.138570 0.0534 BFGS: 71 14:06:56 -298.139693 0.0548 BFGS: 72 14:06:56 -298.141081 0.0501 BFGS: 73 14:06:57 -298.142345 0.0432 BFGS: 74 14:06:57 -298.143279 0.0436 BFGS: 75 14:06:58 -298.143902 0.0438 BFGS: 76 14:06:58 -298.144574 0.0444 BFGS: 77 14:06:58 -298.145782 0.0480 BFGS: 78 14:06:59 -298.148075 0.0657 BFGS: 79 14:06:59 -298.151406 0.0814 BFGS: 80 14:07:00 -298.154752 0.0737 BFGS: 81 14:07:00 -298.157542 0.0447 BFGS: 82 14:07:00 -298.158791 0.0433 BFGS: 83 14:07:00 -298.159239 0.0437 BFGS: 84 14:07:00 -298.159998 0.0450 BFGS: 85 14:07:00 -298.161227 0.0466 BFGS: 86 14:07:01 -298.163949 0.0713 BFGS: 87 14:07:01 -298.166688 0.0811 BFGS: 88 14:07:01 -298.169529 0.0830 BFGS: 89 14:07:01 -298.172344 0.0788 BFGS: 90 14:07:01 -298.175005 0.0708 BFGS: 91 14:07:02 -298.177378 0.0598 BFGS: 92 14:07:02 -298.179362 0.0472 BFGS: 93 14:07:02 -298.180899 0.0411 BFGS: 94 14:07:02 -298.181994 0.0404 BFGS: 95 14:07:02 -298.182758 0.0400 BFGS: 96 14:07:02 -298.183498 0.0427 BFGS: 97 14:07:02 -298.184573 0.0475 BFGS: 98 14:07:03 -298.186078 0.0574 BFGS: 99 14:07:03 -298.187965 0.0655 BFGS: 100 14:07:04 -298.190170 0.0719 BFGS: 101 14:07:04 -298.192626 0.0768 BFGS: 102 14:07:05 -298.195281 0.0802 BFGS: 103 14:07:05 -298.198080 0.0825 BFGS: 104 14:07:06 -298.200972 0.0837 BFGS: 105 14:07:06 -298.203906 0.0839 BFGS: 106 14:07:07 -298.206842 0.0832 BFGS: 107 14:07:07 -298.209741 0.0818 BFGS: 108 14:07:08 -298.212572 0.0797 BFGS: 109 14:07:08 -298.215310 0.0770 BFGS: 110 14:07:09 -298.217934 0.0738 BFGS: 111 14:07:09 -298.220428 0.0702 BFGS: 112 14:07:09 -298.222776 0.0662 BFGS: 113 14:07:10 -298.224971 0.0619 BFGS: 114 14:07:10 -298.227004 0.0574 BFGS: 115 14:07:11 -298.228877 0.0528 BFGS: 116 14:07:11 -298.230590 0.0481 BFGS: 117 14:07:12 -298.232148 0.0433 BFGS: 118 14:07:12 -298.233561 0.0389 BFGS: 119 14:07:13 -298.234839 0.0388 BFGS: 120 14:07:13 -298.235994 0.0388 BFGS: 121 14:07:13 -298.237041 0.0388 BFGS: 122 14:07:14 -298.237998 0.0388 BFGS: 123 14:07:15 -298.238881 0.0389 BFGS: 124 14:07:15 -298.239709 0.0390 BFGS: 125 14:07:15 -298.240501 0.0391 BFGS: 126 14:07:16 -298.241273 0.0392 BFGS: 127 14:07:17 -298.242044 0.0394 BFGS: 128 14:07:17 -298.242826 0.0395 BFGS: 129 14:07:17 -298.243631 0.0397 BFGS: 130 14:07:18 -298.244470 0.0399 BFGS: 131 14:07:18 -298.245348 0.0400 BFGS: 132 14:07:19 -298.246271 0.0402 BFGS: 133 14:07:20 -298.247240 0.0404 BFGS: 134 14:07:21 -298.248259 0.0406 BFGS: 135 14:07:21 -298.249328 0.0408 BFGS: 136 14:07:22 -298.250446 0.0409 BFGS: 137 14:07:22 -298.251614 0.0411 BFGS: 138 14:07:23 -298.252829 0.0413 BFGS: 139 14:07:23 -298.254092 0.0423 BFGS: 140 14:07:23 -298.255398 0.0437 BFGS: 141 14:07:24 -298.256748 0.0448 BFGS: 142 14:07:24 -298.258138 0.0460 BFGS: 143 14:07:25 -298.259567 0.0467 BFGS: 144 14:07:25 -298.261032 0.0478 BFGS: 145 14:07:26 -298.262532 0.0482 BFGS: 146 14:07:26 -298.264064 0.0493 BFGS: 147 14:07:26 -298.265622 0.0492 BFGS: 148 14:07:27 -298.267212 0.0504 BFGS: 149 14:07:28 -298.268817 0.0497 BFGS: 150 14:07:28 -298.270457 0.0514 BFGS: 151 14:07:28 -298.272094 0.0498 BFGS: 152 14:07:29 -298.273776 0.0518 BFGS: 153 14:07:29 -298.275434 0.0500 BFGS: 154 14:07:30 -298.277144 0.0514 BFGS: 155 14:07:30 -298.278820 0.0501 BFGS: 156 14:07:31 -298.280549 0.0508 BFGS: 157 14:07:31 -298.282236 0.0499 BFGS: 158 14:07:32 -298.283977 0.0501 BFGS: 159 14:07:32 -298.285662 0.0493 BFGS: 160 14:07:32 -298.287407 0.0492 BFGS: 161 14:07:33 -298.289085 0.0485 BFGS: 162 14:07:33 -298.290823 0.0481 BFGS: 163 14:07:34 -298.292489 0.0474 BFGS: 164 14:07:35 -298.294206 0.0469 BFGS: 165 14:07:35 -298.295860 0.0461 BFGS: 166 14:07:36 -298.297547 0.0454 BFGS: 167 14:07:36 -298.299182 0.0453 BFGS: 168 14:07:37 -298.300835 0.0455 BFGS: 169 14:07:37 -298.302444 0.0455 BFGS: 170 14:07:37 -298.304058 0.0457 BFGS: 171 14:07:38 -298.305635 0.0458 BFGS: 172 14:07:39 -298.307210 0.0459 BFGS: 173 14:07:39 -298.308749 0.0460 BFGS: 174 14:07:40 -298.310280 0.0461 BFGS: 175 14:07:40 -298.311779 0.0462 BFGS: 176 14:07:41 -298.313267 0.0463 BFGS: 177 14:07:41 -298.314724 0.0464 BFGS: 178 14:07:42 -298.316164 0.0465 BFGS: 179 14:07:42 -298.317580 0.0467 BFGS: 180 14:07:43 -298.318977 0.0467 BFGS: 181 14:07:43 -298.320355 0.0469 BFGS: 182 14:07:44 -298.321709 0.0475 BFGS: 183 14:07:44 -298.323054 0.0490 BFGS: 184 14:07:44 -298.324366 0.0494 BFGS: 185 14:07:45 -298.325692 0.0513 BFGS: 186 14:07:45 -298.326954 0.0511 BFGS: 187 14:07:46 -298.328265 0.0533 BFGS: 188 14:07:46 -298.329499 0.0530 BFGS: 189 14:07:47 -298.330781 0.0546 BFGS: 190 14:07:47 -298.332017 0.0548 BFGS: 191 14:07:48 -298.333289 0.0558 BFGS: 192 14:07:48 -298.334542 0.0561 BFGS: 193 14:07:48 -298.335827 0.0567 BFGS: 194 14:07:49 -298.337106 0.0570 BFGS: 195 14:07:49 -298.338422 0.0574 BFGS: 196 14:07:50 -298.339742 0.0575 BFGS: 197 14:07:50 -298.341105 0.0576 BFGS: 198 14:07:50 -298.342474 0.0575 BFGS: 199 14:07:51 -298.343895 0.0573 BFGS: 200 14:07:51 -298.345323 0.0570 BFGS: 201 14:07:51 -298.346811 0.0565 BFGS: 202 14:07:52 -298.348303 0.0560 BFGS: 203 14:07:52 -298.349858 0.0552 BFGS: 204 14:07:53 -298.351412 0.0543 BFGS: 205 14:07:53 -298.353029 0.0533 BFGS: 206 14:07:54 -298.354642 0.0521 BFGS: 207 14:07:54 -298.356307 0.0508 BFGS: 208 14:07:55 -298.357967 0.0492 BFGS: 209 14:07:55 -298.359663 0.0490 BFGS: 210 14:07:56 -298.361351 0.0490 BFGS: 211 14:07:57 -298.363053 0.0488 BFGS: 212 14:07:57 -298.364744 0.0489 BFGS: 213 14:07:58 -298.366425 0.0485 BFGS: 214 14:07:59 -298.368088 0.0486 BFGS: 215 14:07:59 -298.369716 0.0481 BFGS: 216 14:08:00 -298.371317 0.0482 BFGS: 217 14:08:00 -298.372862 0.0476 BFGS: 218 14:08:01 -298.374366 0.0477 BFGS: 219 14:08:02 -298.375799 0.0471 BFGS: 220 14:08:02 -298.377182 0.0473 BFGS: 221 14:08:03 -298.378483 0.0466 BFGS: 222 14:08:03 -298.379729 0.0469 BFGS: 223 14:08:03 -298.380890 0.0462 BFGS: 224 14:08:04 -298.382003 0.0466 BFGS: 225 14:08:04 -298.383034 0.0460 BFGS: 226 14:08:04 -298.384037 0.0466 BFGS: 227 14:08:05 -298.384964 0.0459 BFGS: 228 14:08:05 -298.385892 0.0468 BFGS: 229 14:08:06 -298.386746 0.0461 BFGS: 230 14:08:06 -298.387632 0.0472 BFGS: 231 14:08:06 -298.388434 0.0465 BFGS: 232 14:08:07 -298.389288 0.0476 BFGS: 233 14:08:07 -298.390057 0.0472 BFGS: 234 14:08:08 -298.390869 0.0481 BFGS: 235 14:08:08 -298.391616 0.0480 BFGS: 236 14:08:09 -298.392383 0.0486 BFGS: 237 14:08:09 -298.393107 0.0488 BFGS: 238 14:08:10 -298.393835 0.0492 BFGS: 239 14:08:10 -298.394536 0.0496 BFGS: 240 14:08:10 -298.395232 0.0499 BFGS: 241 14:08:11 -298.395911 0.0504 BFGS: 242 14:08:11 -298.396581 0.0506 BFGS: 243 14:08:12 -298.397243 0.0512 BFGS: 244 14:08:12 -298.397893 0.0513 BFGS: 245 14:08:13 -298.398544 0.0520 BFGS: 246 14:08:13 -298.399179 0.0519 BFGS: 247 14:08:14 -298.399822 0.0527 BFGS: 248 14:08:14 -298.400447 0.0527 BFGS: 249 14:08:15 -298.401085 0.0534 BFGS: 250 14:08:16 -298.401706 0.0534 BFGS: 251 14:08:16 -298.402341 0.0540 BFGS: 252 14:08:17 -298.402963 0.0541 BFGS: 253 14:08:17 -298.403598 0.0547 BFGS: 254 14:08:18 -298.404223 0.0548 BFGS: 255 14:08:18 -298.404861 0.0553 BFGS: 256 14:08:18 -298.405492 0.0555 BFGS: 257 14:08:19 -298.406136 0.0559 BFGS: 258 14:08:19 -298.406776 0.0561 BFGS: 259 14:08:20 -298.407429 0.0565 BFGS: 260 14:08:21 -298.408079 0.0567 BFGS: 261 14:08:21 -298.408742 0.0571 BFGS: 262 14:08:21 -298.409404 0.0572 BFGS: 263 14:08:22 -298.410081 0.0576 BFGS: 264 14:08:23 -298.410757 0.0577 BFGS: 265 14:08:23 -298.411448 0.0582 BFGS: 266 14:08:23 -298.412141 0.0582 BFGS: 267 14:08:24 -298.412847 0.0587 BFGS: 268 14:08:24 -298.413559 0.0587 BFGS: 269 14:08:25 -298.414280 0.0592 BFGS: 270 14:08:25 -298.415014 0.0591 BFGS: 271 14:08:26 -298.415751 0.0595 BFGS: 272 14:08:26 -298.416509 0.0596 BFGS: 273 14:08:26 -298.417265 0.0598 BFGS: 274 14:08:27 -298.418050 0.0601 BFGS: 275 14:08:27 -298.418828 0.0601 BFGS: 276 14:08:27 -298.419644 0.0605 BFGS: 277 14:08:28 -298.420444 0.0603 BFGS: 278 14:08:28 -298.421295 0.0608 BFGS: 279 14:08:29 -298.422119 0.0605 BFGS: 280 14:08:29 -298.423006 0.0611 BFGS: 281 14:08:29 -298.423861 0.0608 BFGS: 282 14:08:29 -298.424779 0.0613 BFGS: 283 14:08:29 -298.425674 0.0610 BFGS: 284 14:08:29 -298.426624 0.0614 BFGS: 285 14:08:29 -298.427566 0.0611 BFGS: 286 14:08:30 -298.428554 0.0614 BFGS: 287 14:08:30 -298.429546 0.0612 BFGS: 288 14:08:30 -298.430579 0.0614 BFGS: 289 14:08:31 -298.431625 0.0612 BFGS: 290 14:08:31 -298.432711 0.0613 BFGS: 291 14:08:32 -298.433816 0.0611 BFGS: 292 14:08:32 -298.434962 0.0611 BFGS: 293 14:08:32 -298.436133 0.0609 BFGS: 294 14:08:33 -298.437347 0.0608 BFGS: 295 14:08:33 -298.438593 0.0605 BFGS: 296 14:08:34 -298.439885 0.0605 BFGS: 297 14:08:34 -298.441217 0.0601 BFGS: 298 14:08:35 -298.442600 0.0600 BFGS: 299 14:08:35 -298.444031 0.0595 BFGS: 300 14:08:36 -298.445520 0.0593 BFGS: 301 14:08:37 -298.447068 0.0587 BFGS: 302 14:08:37 -298.448685 0.0585 BFGS: 303 14:08:38 -298.450374 0.0577 BFGS: 304 14:08:38 -298.452147 0.0573 BFGS: 305 14:08:38 -298.454015 0.0563 BFGS: 306 14:08:39 -298.455988 0.0586 BFGS: 307 14:08:40 -298.458091 0.0579 BFGS: 308 14:08:40 -298.460340 0.0611 BFGS: 309 14:08:40 -298.462754 0.0598 BFGS: 310 14:08:41 -298.465501 0.0627 BFGS: 311 14:08:41 -298.468181 0.0601 BFGS: 312 14:08:42 -298.470284 0.0628 BFGS: 313 14:08:42 -298.472158 0.0594 BFGS: 314 14:08:42 -298.473761 0.0610 BFGS: 315 14:08:43 -298.475294 0.0572 BFGS: 316 14:08:43 -298.476678 0.0576 BFGS: 317 14:08:44 -298.478049 0.0541 BFGS: 318 14:08:44 -298.479340 0.0530 BFGS: 319 14:08:45 -298.480630 0.0499 BFGS: 320 14:08:45 -298.481883 0.0476 BFGS: 321 14:08:46 -298.483137 0.0446 BFGS: 322 14:08:46 -298.484377 0.0417 BFGS: 323 14:08:46 -298.485618 0.0387 BFGS: 324 14:08:47 -298.486854 0.0358 BFGS: 325 14:08:47 -298.488076 0.0331 BFGS: 326 14:08:48 -298.489237 0.0309 BFGS: 327 14:08:48 -298.490357 0.0292 BFGS: 328 14:08:49 -298.491445 0.0300 BFGS: 329 14:08:49 -298.492514 0.0319 BFGS: 330 14:08:49 -298.493572 0.0338 BFGS: 331 14:08:50 -298.494631 0.0352 BFGS: 332 14:08:50 -298.495703 0.0364 BFGS: 333 14:08:51 -298.496804 0.0369 BFGS: 334 14:08:51 -298.497955 0.0371 BFGS: 335 14:08:51 -298.499192 0.0387 BFGS: 336 14:08:52 -298.500573 0.0414 BFGS: 337 14:08:52 -298.502236 0.0440 BFGS: 338 14:08:53 -298.504602 0.0459 BFGS: 339 14:08:53 -298.506407 0.0404 BFGS: 340 14:08:53 -298.507543 0.0358 BFGS: 341 14:08:54 -298.508481 0.0326 BFGS: 342 14:08:54 -298.509330 0.0298 BFGS: 343 14:08:55 -298.510119 0.0276 BFGS: 344 14:08:55 -298.510860 0.0255 BFGS: 345 14:08:55 -298.511562 0.0237 BFGS: 346 14:08:56 -298.512230 0.0220 BFGS: 347 14:08:56 -298.512869 0.0205 BFGS: 348 14:08:57 -298.513480 0.0194 BFGS: 349 14:08:58 -298.514067 0.0191 BFGS: 350 14:08:58 -298.514631 0.0189 BFGS: 351 14:08:58 -298.515173 0.0187 BFGS: 352 14:08:59 -298.515696 0.0185 BFGS: 353 14:08:59 -298.516199 0.0186 BFGS: 354 14:09:00 -298.516685 0.0188 BFGS: 355 14:09:00 -298.517154 0.0190 BFGS: 356 14:09:01 -298.517606 0.0192 BFGS: 357 14:09:01 -298.518043 0.0194 BFGS: 358 14:09:02 -298.518465 0.0195 BFGS: 359 14:09:02 -298.518874 0.0197 BFGS: 360 14:09:03 -298.519270 0.0198 BFGS: 361 14:09:03 -298.519654 0.0200 BFGS: 362 14:09:03 -298.520027 0.0201 BFGS: 363 14:09:03 -298.520391 0.0202 BFGS: 364 14:09:04 -298.520746 0.0203 BFGS: 365 14:09:04 -298.521094 0.0203 BFGS: 366 14:09:05 -298.521436 0.0204 BFGS: 367 14:09:05 -298.521774 0.0204 BFGS: 368 14:09:06 -298.522110 0.0204 BFGS: 369 14:09:06 -298.522444 0.0204 BFGS: 370 14:09:07 -298.522780 0.0204 BFGS: 371 14:09:07 -298.523118 0.0203 BFGS: 372 14:09:07 -298.523461 0.0202 BFGS: 373 14:09:08 -298.523812 0.0201 BFGS: 374 14:09:08 -298.524172 0.0200 BFGS: 375 14:09:09 -298.524543 0.0198 BFGS: 376 14:09:09 -298.524929 0.0196 BFGS: 377 14:09:10 -298.525331 0.0194 BFGS: 378 14:09:10 -298.525752 0.0191 BFGS: 379 14:09:11 -298.526195 0.0188 BFGS: 380 14:09:11 -298.526663 0.0185 BFGS: 381 14:09:12 -298.527158 0.0181 BFGS: 382 14:09:12 -298.527682 0.0180 BFGS: 383 14:09:12 -298.528241 0.0188 BFGS: 384 14:09:13 -298.528835 0.0197 BFGS: 385 14:09:13 -298.529469 0.0206 BFGS: 386 14:09:14 -298.530147 0.0215 BFGS: 387 14:09:14 -298.530872 0.0224 BFGS: 388 14:09:15 -298.531650 0.0232 BFGS: 389 14:09:15 -298.532484 0.0241 BFGS: 390 14:09:15 -298.533381 0.0249 BFGS: 391 14:09:16 -298.534349 0.0257 BFGS: 392 14:09:16 -298.535395 0.0264 BFGS: 393 14:09:16 -298.536530 0.0271 BFGS: 394 14:09:17 -298.537768 0.0278 BFGS: 395 14:09:17 -298.539110 0.0284 BFGS: 396 14:09:18 -298.540561 0.0310 BFGS: 397 14:09:18 -298.542201 0.0343 BFGS: 398 14:09:19 -298.544035 0.0391 BFGS: 399 14:09:19 -298.546233 0.0456 BFGS: 400 14:09:19 -298.547919 0.0509 BFGS: 401 14:09:20 -298.549260 0.0542 BFGS: 402 14:09:20 -298.550695 0.0558 BFGS: 403 14:09:21 -298.551729 0.0560 BFGS: 404 14:09:21 -298.552712 0.0555 BFGS: 405 14:09:22 -298.553663 0.0547 BFGS: 406 14:09:22 -298.554637 0.0535 BFGS: 407 14:09:23 -298.555637 0.0522 BFGS: 408 14:09:23 -298.556685 0.0507 BFGS: 409 14:09:24 -298.557791 0.0490 BFGS: 410 14:09:24 -298.558974 0.0471 BFGS: 411 14:09:24 -298.560253 0.0450 BFGS: 412 14:09:24 -298.561656 0.0427 BFGS: 413 14:09:24 -298.563227 0.0399 BFGS: 414 14:09:25 -298.565032 0.0367 BFGS: 415 14:09:25 -298.567210 0.0328 BFGS: 416 14:09:25 -298.570105 0.0276 BFGS: 417 14:09:25 -298.573247 0.0254 BFGS: 418 14:09:25 -298.575365 0.0237 BFGS: 419 14:09:25 -298.576280 0.0220 BFGS: 420 14:09:25 -298.577032 0.0206 BFGS: 421 14:09:25 -298.577719 0.0196 BFGS: 422 14:09:25 -298.578369 0.0187 BFGS: 423 14:09:25 -298.578990 0.0179 BFGS: 424 14:09:26 -298.579588 0.0172 BFGS: 425 14:09:26 -298.580163 0.0166 BFGS: 426 14:09:26 -298.580718 0.0161 BFGS: 427 14:09:26 -298.581253 0.0155 BFGS: 428 14:09:26 -298.581769 0.0150 BFGS: 429 14:09:26 -298.582267 0.0145 BFGS: 430 14:09:26 -298.582746 0.0141 BFGS: 431 14:09:27 -298.583207 0.0136 BFGS: 432 14:09:27 -298.583651 0.0132 BFGS: 433 14:09:27 -298.584077 0.0128 BFGS: 434 14:09:27 -298.584486 0.0127 BFGS: 435 14:09:27 -298.584878 0.0127 BFGS: 436 14:09:28 -298.585254 0.0126 BFGS: 437 14:09:28 -298.585612 0.0126 BFGS: 438 14:09:28 -298.585954 0.0125 BFGS: 439 14:09:28 -298.586280 0.0124 BFGS: 440 14:09:28 -298.586590 0.0124 BFGS: 441 14:09:29 -298.586884 0.0123 BFGS: 442 14:09:29 -298.587162 0.0122 BFGS: 443 14:09:29 -298.587425 0.0121 BFGS: 444 14:09:30 -298.587672 0.0121 BFGS: 445 14:09:30 -298.587904 0.0120 BFGS: 446 14:09:31 -298.588121 0.0119 BFGS: 447 14:09:31 -298.588323 0.0118 BFGS: 448 14:09:32 -298.588511 0.0117 BFGS: 449 14:09:32 -298.588685 0.0117 BFGS: 450 14:09:32 -298.588845 0.0116 BFGS: 451 14:09:33 -298.588992 0.0115 BFGS: 452 14:09:33 -298.589125 0.0114 BFGS: 453 14:09:34 -298.589247 0.0113 BFGS: 454 14:09:34 -298.589357 0.0112 BFGS: 455 14:09:34 -298.589456 0.0111 BFGS: 456 14:09:35 -298.589545 0.0110 BFGS: 457 14:09:35 -298.589625 0.0109 BFGS: 458 14:09:36 -298.589699 0.0112 BFGS: 459 14:09:36 -298.589768 0.0115 BFGS: 460 14:09:37 -298.589835 0.0118 BFGS: 461 14:09:37 -298.589903 0.0122 BFGS: 462 14:09:38 -298.589976 0.0125 BFGS: 463 14:09:38 -298.590060 0.0128 BFGS: 464 14:09:38 -298.590160 0.0131 BFGS: 465 14:09:39 -298.590285 0.0134 BFGS: 466 14:09:39 -298.590442 0.0137 BFGS: 467 14:09:40 -298.590645 0.0140 BFGS: 468 14:09:40 -298.590914 0.0144 BFGS: 469 14:09:41 -298.591291 0.0148 BFGS: 470 14:09:41 -298.591897 0.0156 BFGS: 471 14:09:41 -298.592409 0.0156 BFGS: 472 14:09:42 -298.592586 0.0146 BFGS: 473 14:09:42 -298.592726 0.0138 BFGS: 474 14:09:43 -298.592847 0.0133 BFGS: 475 14:09:43 -298.592952 0.0128 BFGS: 476 14:09:44 -298.593042 0.0124 BFGS: 477 14:09:44 -298.593118 0.0120 BFGS: 478 14:09:44 -298.593178 0.0116 BFGS: 479 14:09:45 -298.593223 0.0112 BFGS: 480 14:09:45 -298.593255 0.0109 BFGS: 481 14:09:46 -298.593271 0.0105 BFGS: 482 14:09:46 -298.593278 0.0104 BFGS: 483 14:09:46 -298.593313 0.0100 BFGS: 484 14:09:47 -298.593369 0.0094 BFGS: 485 14:09:47 -298.593481 0.0139 BFGS: 486 14:09:48 -298.593655 0.0247 BFGS: 487 14:09:48 -298.593809 0.0303 BFGS: 488 14:09:49 -298.593943 0.0335 BFGS: 489 14:09:49 -298.594087 0.0353 BFGS: 490 14:09:50 -298.594252 0.0368 BFGS: 491 14:09:50 -298.594441 0.0379 BFGS: 492 14:09:51 -298.594657 0.0389 BFGS: 493 14:09:51 -298.594899 0.0397 BFGS: 494 14:09:51 -298.595169 0.0403 BFGS: 495 14:09:52 -298.595465 0.0407 BFGS: 496 14:09:52 -298.595788 0.0410 BFGS: 497 14:09:53 -298.596137 0.0411 BFGS: 498 14:09:53 -298.596511 0.0410 BFGS: 499 14:09:54 -298.596908 0.0408 BFGS: 500 14:09:55 -298.597329 0.0403 BFGS: 501 14:09:55 -298.597770 0.0397 BFGS: 502 14:09:55 -298.598232 0.0389 BFGS: 503 14:09:56 -298.598710 0.0379 BFGS: 504 14:09:56 -298.599203 0.0367 BFGS: 505 14:09:57 -298.599707 0.0352 BFGS: 506 14:09:57 -298.600219 0.0335 BFGS: 507 14:09:58 -298.600706 0.0316 BFGS: 508 14:09:59 -298.601158 0.0296 BFGS: 509 14:09:59 -298.601576 0.0275 BFGS: 510 14:09:59 -298.601959 0.0253 BFGS: 511 14:10:00 -298.602307 0.0229 BFGS: 512 14:10:00 -298.602621 0.0205 BFGS: 513 14:10:01 -298.602900 0.0180 BFGS: 514 14:10:01 -298.603144 0.0154 BFGS: 515 14:10:01 -298.603352 0.0127 BFGS: 516 14:10:02 -298.603524 0.0099 BFGS: 517 14:10:02 -298.603660 0.0071 BFGS: 518 14:10:03 -298.603759 0.0042 BFGS: 519 14:10:03 -298.603822 0.0012 BFGS: 520 14:10:04 -298.603842 0.0005 BFGS: 521 14:10:04 -298.603848 0.0007 BFGS: 522 14:10:04 -298.603856 0.0005 BFGS: 523 14:10:05 -298.603856 0.0002 BFGS: 524 14:10:05 -298.603856 0.0001 BFGS: 525 14:10:06 -298.603855 0.0001 BFGS: 526 14:10:06 -298.603855 0.0001 BFGS: 527 14:10:07 -298.603855 0.0000 BFGS: 528 14:10:08 -298.603855 0.0000 BFGS: 529 14:10:08 -298.603855 0.0000 BFGS: 530 14:10:08 -298.603855 0.0000 BFGS: 531 14:10:09 -298.603855 0.0000 BFGS: 532 14:10:09 -298.603855 0.0000 BFGS: 533 14:10:10 -298.603855 0.0000 BFGS: 534 14:10:10 -298.603855 0.0000 BFGS: 535 14:10:11 -298.603855 0.0000 BFGS: 536 14:10:11 -298.603855 0.0000 BFGS: 537 14:10:12 -298.603855 0.0000 BFGS: 538 14:10:12 -298.603855 0.0000 BFGS: 539 14:10:13 -298.603855 0.0000 BFGS: 540 14:10:14 -298.603855 0.0000 BFGS: 541 14:10:14 -298.603855 0.0000 Minimization converged after 541 steps. Maximum force component: 7.098814568209271e-09 eV/Angstrom Maximum stress component: 2.0467346389430013e-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', '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', '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', 'O', 'O', 'O', 'O'] basis = [[1.55396111e-01 2.50000000e-01 1.68529909e-33] [8.44603889e-01 7.50000000e-01 5.00000000e-01] [8.44603889e-01 7.50000000e-01 0.00000000e+00] [1.55396111e-01 2.50000000e-01 5.00000000e-01] [2.64900028e-01 2.12235685e-01 2.50000000e-01] [7.35099972e-01 7.87764315e-01 7.50000000e-01] [7.35099972e-01 7.12235685e-01 2.50000000e-01] [2.64900028e-01 2.87764315e-01 7.50000000e-01] [1.26203535e-01 9.88094559e-01 1.99283457e-01] [8.73796465e-01 1.19054410e-02 6.99283457e-01] [8.73796465e-01 4.88094559e-01 3.00716543e-01] [1.26203535e-01 5.11905441e-01 8.00716543e-01] [8.73796465e-01 1.19054410e-02 8.00716543e-01] [1.26203535e-01 9.88094559e-01 3.00716543e-01] [1.26203535e-01 5.11905441e-01 6.99283457e-01] [8.73796465e-01 4.88094559e-01 1.99283457e-01] [3.67466759e-01 4.16693590e-01 1.95468028e-01] [6.32533241e-01 5.83306410e-01 6.95468028e-01] [6.32533241e-01 9.16693590e-01 3.04531972e-01] [3.67466759e-01 8.33064100e-02 8.04531972e-01] [6.32533241e-01 5.83306410e-01 8.04531972e-01] [3.67466759e-01 4.16693590e-01 3.04531972e-01] [3.67466759e-01 8.33064100e-02 6.95468028e-01] [6.32533241e-01 9.16693590e-01 1.95468028e-01] [7.06357628e-01 9.40738942e-01 7.24492097e-02] [2.93642372e-01 5.92610579e-02 5.72449210e-01] [2.93642372e-01 4.40738942e-01 4.27550790e-01] [7.06357628e-01 5.59261058e-01 9.27550790e-01] [2.93642372e-01 5.92610579e-02 9.27550790e-01] [7.06357628e-01 9.40738942e-01 4.27550790e-01] [7.06357628e-01 5.59261058e-01 5.72449210e-01] [2.93642372e-01 4.40738942e-01 7.24492097e-02] [7.23037185e-01 1.65249760e-01 1.15716489e-01] [2.76962815e-01 8.34750240e-01 6.15716489e-01] [2.76962815e-01 6.65249760e-01 3.84283511e-01] [7.23037185e-01 3.34750240e-01 8.84283511e-01] [2.76962815e-01 8.34750240e-01 8.84283511e-01] [7.23037185e-01 1.65249760e-01 3.84283511e-01] [7.23037185e-01 3.34750240e-01 6.15716489e-01] [2.76962815e-01 6.65249760e-01 1.15716489e-01] [9.64970049e-01 3.15964174e-01 7.95970584e-02] [3.50299514e-02 6.84035826e-01 5.79597058e-01] [3.50299514e-02 8.15964174e-01 4.20402942e-01] [9.64970049e-01 1.84035826e-01 9.20402942e-01] [3.50299514e-02 6.84035826e-01 9.20402942e-01] [9.64970049e-01 3.15964174e-01 4.20402942e-01] [9.64970049e-01 1.84035826e-01 5.79597058e-01] [3.50299514e-02 8.15964174e-01 7.95970584e-02] [8.26660479e-01 4.94197175e-01 7.21110155e-02] [1.73339521e-01 5.05802825e-01 5.72111015e-01] [1.73339521e-01 9.94197175e-01 4.27888985e-01] [8.26660479e-01 5.80282484e-03 9.27888985e-01] [1.73339521e-01 5.05802825e-01 9.27888985e-01] [8.26660479e-01 4.94197175e-01 4.27888985e-01] [8.26660479e-01 5.80282484e-03 5.72111015e-01] [1.73339521e-01 9.94197175e-01 7.21110155e-02] [1.15767514e-01 7.96044409e-02 2.50000000e-01] [8.84232486e-01 9.20395559e-01 7.50000000e-01] [8.84232486e-01 5.79604441e-01 2.50000000e-01] [1.15767514e-01 4.20395559e-01 7.50000000e-01] [3.84094984e-01 3.14277678e-01 2.50000000e-01] [6.15905016e-01 6.85722322e-01 7.50000000e-01] [6.15905016e-01 8.14277678e-01 2.50000000e-01] [3.84094984e-01 1.85722322e-01 7.50000000e-01] [3.45728371e-01 5.36965937e-01 3.84860856e-01] [6.54271629e-01 4.63034063e-01 8.84860856e-01] [6.54271629e-01 3.69659373e-02 1.15139144e-01] [3.45728371e-01 9.63034063e-01 6.15139144e-01] [6.54271629e-01 4.63034063e-01 6.15139144e-01] [3.45728371e-01 5.36965937e-01 1.15139144e-01] [3.45728371e-01 9.63034063e-01 8.84860856e-01] [6.54271629e-01 3.69659373e-02 3.84860856e-01] [1.40656685e-01 8.70780121e-01 3.92602216e-01] [8.59343315e-01 1.29219879e-01 8.92602216e-01] [8.59343315e-01 3.70780121e-01 1.07397784e-01] [1.40656685e-01 6.29219879e-01 6.07397784e-01] [8.59343315e-01 1.29219879e-01 6.07397784e-01] [1.40656685e-01 8.70780121e-01 1.07397784e-01] [1.40656685e-01 6.29219879e-01 8.92602216e-01] [8.59343315e-01 3.70780121e-01 3.92602216e-01]] cellpar = Cell([[8.031043838353904, 6.2581923727573645e-37, 0.0], [2.6182174479652465e-37, 6.5428429553273375, 0.0], [0.0, 0.0, 16.266826148215323]]) forces = [[-1.12536029e-09 -8.76937209e-47 0.00000000e+00] [ 1.12536029e-09 8.76937209e-47 0.00000000e+00] [ 1.12536029e-09 8.76937209e-47 0.00000000e+00] [-1.12536029e-09 -8.76937209e-47 0.00000000e+00] [-1.87111070e-09 2.75280056e-09 -5.38224129e-23] [ 1.87111070e-09 -2.75280056e-09 5.38224129e-23] [ 1.87111070e-09 2.75280056e-09 5.38224129e-23] [-1.87111070e-09 -2.75280056e-09 -5.38224129e-23] [ 7.83862491e-10 2.49332230e-09 2.14479553e-09] [-7.83862491e-10 -2.49332230e-09 2.14479553e-09] [-7.83862491e-10 2.49332230e-09 -2.14479553e-09] [ 7.83862491e-10 -2.49332230e-09 -2.14479553e-09] [-7.83862491e-10 -2.49332230e-09 -2.14479553e-09] [ 7.83862491e-10 2.49332230e-09 -2.14479553e-09] [ 7.83862491e-10 -2.49332230e-09 2.14479553e-09] [-7.83862491e-10 2.49332230e-09 2.14479553e-09] [-4.40051943e-10 9.99611378e-10 -4.31844754e-09] [ 4.40051943e-10 -9.99611378e-10 -4.31844754e-09] [ 4.40051943e-10 9.99611378e-10 4.31844754e-09] [-4.40051943e-10 -9.99611378e-10 4.31844754e-09] [ 4.40051943e-10 -9.99611378e-10 4.31844754e-09] [-4.40051943e-10 9.99611378e-10 4.31844754e-09] [-4.40051943e-10 -9.99611378e-10 -4.31844754e-09] [ 4.40051943e-10 9.99611378e-10 -4.31844754e-09] [-3.35979953e-09 2.45552088e-09 3.01058464e-09] [ 3.35979953e-09 -2.45552088e-09 3.01058464e-09] [ 3.35979953e-09 2.45552088e-09 -3.01058464e-09] [-3.35979953e-09 -2.45552088e-09 -3.01058464e-09] [ 3.35979953e-09 -2.45552088e-09 -3.01058464e-09] [-3.35979953e-09 2.45552088e-09 -3.01058464e-09] [-3.35979953e-09 -2.45552088e-09 3.01058464e-09] [ 3.35979953e-09 2.45552088e-09 3.01058464e-09] [-4.11082175e-09 -2.14517819e-09 1.70943945e-10] [ 4.11082175e-09 2.14517819e-09 1.70943945e-10] [ 4.11082175e-09 -2.14517819e-09 -1.70943945e-10] [-4.11082175e-09 2.14517819e-09 -1.70943945e-10] [ 4.11082175e-09 2.14517819e-09 -1.70943945e-10] [-4.11082175e-09 -2.14517819e-09 -1.70943945e-10] [-4.11082175e-09 2.14517819e-09 1.70943945e-10] [ 4.11082175e-09 -2.14517819e-09 1.70943945e-10] [-3.46421528e-09 9.45274701e-10 4.16274296e-09] [ 3.46421528e-09 -9.45274701e-10 4.16274296e-09] [ 3.46421528e-09 9.45274701e-10 -4.16274296e-09] [-3.46421528e-09 -9.45274701e-10 -4.16274296e-09] [ 3.46421528e-09 -9.45274701e-10 -4.16274296e-09] [-3.46421528e-09 9.45274701e-10 -4.16274296e-09] [-3.46421528e-09 -9.45274701e-10 4.16274296e-09] [ 3.46421528e-09 9.45274701e-10 4.16274296e-09] [-2.45400621e-09 8.84914790e-10 -3.84655938e-10] [ 2.45400621e-09 -8.84914790e-10 -3.84655938e-10] [ 2.45400621e-09 8.84914790e-10 3.84655938e-10] [-2.45400621e-09 -8.84914790e-10 3.84655938e-10] [ 2.45400621e-09 -8.84914790e-10 3.84655938e-10] [-2.45400621e-09 8.84914790e-10 3.84655938e-10] [-2.45400621e-09 -8.84914790e-10 -3.84655938e-10] [ 2.45400621e-09 8.84914790e-10 -3.84655938e-10] [ 1.27669433e-09 -3.50819707e-09 -1.07644826e-22] [-1.27669433e-09 3.50819707e-09 1.07644826e-22] [-1.27669433e-09 -3.50819707e-09 -1.07644826e-22] [ 1.27669433e-09 3.50819707e-09 1.07644826e-22] [ 3.67353452e-09 -1.21129836e-09 0.00000000e+00] [-3.67353452e-09 1.21129836e-09 0.00000000e+00] [-3.67353452e-09 -1.21129836e-09 1.07644826e-22] [ 3.67353452e-09 1.21129836e-09 -1.07644826e-22] [-7.09881457e-09 3.17507551e-10 -2.64168826e-09] [ 7.09881457e-09 -3.17507551e-10 -2.64168826e-09] [ 7.09881457e-09 3.17507551e-10 2.64168826e-09] [-7.09881457e-09 -3.17507551e-10 2.64168826e-09] [ 7.09881457e-09 -3.17507551e-10 2.64168826e-09] [-7.09881457e-09 3.17507551e-10 2.64168826e-09] [-7.09881457e-09 -3.17507551e-10 -2.64168826e-09] [ 7.09881457e-09 3.17507551e-10 -2.64168826e-09] [-4.05288437e-09 -3.25544234e-09 1.94317899e-09] [ 4.05288437e-09 3.25544234e-09 1.94317899e-09] [ 4.05288437e-09 -3.25544234e-09 -1.94317899e-09] [-4.05288437e-09 3.25544234e-09 -1.94317899e-09] [ 4.05288437e-09 3.25544234e-09 -1.94317899e-09] [-4.05288437e-09 -3.25544234e-09 -1.94317899e-09] [-4.05288437e-09 3.25544234e-09 1.94317899e-09] [ 4.05288437e-09 -3.25544234e-09 1.94317899e-09]] stress = [ 8.41775270e-12 2.04673464e-11 -4.32843647e-12 0.00000000e+00 0.00000000e+00 -6.00512334e-32] energy per atom = -3.6999524778209762 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0