element(s): ['H', 'O', 'Si'] AFLOW prototype label: A6BC2_oP36_19_6a_a_2a Parameter names: ['a', 'b/a', 'c/a', '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: ['4.9298', '1.6204308', '2.7654469', '0.043386335', '0.35411576', '0.014480046', '0.070923667', '0.64901647', '0.058915407', '0.447792', '0.51458097', '0.97384602', '0.75482173', '0.24913544', '0.2047219', '0.41963124', '0.32826479', '0.32810503', '0.29726998', '0.13140534', '0.19804245', '0.36100599', '0.44316801', '0.15575091', '0.22833848', '0.4909695', '0.047884466', '0.46146669', '0.28219456', '0.22331125'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'O', 'Si', 'Si'] representative atom coordinates = [[0.04338633 0.35411576 0.01448005] [0.07092367 0.64901647 0.05891541] [0.447792 0.51458097 0.97384602] [0.75482173 0.24913544 0.2047219 ] [0.41963124 0.32826479 0.32810503] [0.29726998 0.13140534 0.19804245] [0.36100599 0.44316801 0.15575091] [0.22833848 0.4909695 0.04788447] [0.46146669 0.28219456 0.22331125]] spacegroup = 19 cell = [[4.9298, 0, 0], [0, 7.9884, 0], [0, 0, 13.6331]] ========================================= Step Time Energy fmax BFGS: 0 17:11:31 3.565817 20.632989 BFGS: 1 17:11:32 -18.583682 12.207002 BFGS: 2 17:11:33 -30.981435 6.803154 BFGS: 3 17:11:34 -36.494622 3.789028 BFGS: 4 17:11:35 -38.783711 1.888029 BFGS: 5 17:11:37 -39.421608 0.760879 BFGS: 6 17:11:37 -39.539820 0.334315 BFGS: 7 17:11:38 -39.574197 0.275907 BFGS: 8 17:11:39 -39.603115 0.289135 BFGS: 9 17:11:39 -39.650729 0.290100 BFGS: 10 17:11:40 -39.694311 0.333814 BFGS: 11 17:11:41 -39.723463 0.396645 BFGS: 12 17:11:41 -39.742141 0.343847 BFGS: 13 17:11:42 -39.763705 0.242995 BFGS: 14 17:11:42 -39.782204 0.225291 BFGS: 15 17:11:42 -39.792013 0.149843 BFGS: 16 17:11:42 -39.797218 0.120685 BFGS: 17 17:11:43 -39.803706 0.146239 BFGS: 18 17:11:44 -39.816678 0.266995 BFGS: 19 17:11:45 -39.835613 0.330829 BFGS: 20 17:11:46 -39.853854 0.254239 BFGS: 21 17:11:47 -39.863337 0.086337 BFGS: 22 17:11:47 -39.865113 0.050119 BFGS: 23 17:11:47 -39.865872 0.049526 BFGS: 24 17:11:47 -39.867835 0.076435 BFGS: 25 17:11:48 -39.870450 0.085690 BFGS: 26 17:11:49 -39.874236 0.110943 BFGS: 27 17:11:49 -39.878038 0.118152 BFGS: 28 17:11:51 -39.881981 0.118688 BFGS: 29 17:11:52 -39.886801 0.126734 BFGS: 30 17:11:52 -39.893250 0.143099 BFGS: 31 17:11:54 -39.901526 0.153769 BFGS: 32 17:11:55 -39.910955 0.145433 BFGS: 33 17:11:56 -39.919559 0.123778 BFGS: 34 17:11:57 -39.926851 0.120761 BFGS: 35 17:11:58 -39.935850 0.156434 BFGS: 36 17:11:59 -39.948031 0.197829 BFGS: 37 17:12:00 -39.960796 0.212617 BFGS: 38 17:12:00 -39.973956 0.203520 BFGS: 39 17:12:01 -39.986311 0.177863 BFGS: 40 17:12:02 -39.997263 0.149511 BFGS: 41 17:12:02 -40.007037 0.147001 BFGS: 42 17:12:03 -40.017692 0.169978 BFGS: 43 17:12:04 -40.028367 0.182673 BFGS: 44 17:12:05 -40.043334 0.195814 BFGS: 45 17:12:07 -40.049614 0.150959 BFGS: 46 17:12:08 -40.057583 0.097665 BFGS: 47 17:12:08 -40.059482 0.070413 BFGS: 48 17:12:09 -40.061818 0.078306 BFGS: 49 17:12:09 -40.063037 0.079993 BFGS: 50 17:12:11 -40.067262 0.102078 BFGS: 51 17:12:12 -40.071429 0.090136 BFGS: 52 17:12:12 -40.074677 0.071437 BFGS: 53 17:12:13 -40.076423 0.059093 BFGS: 54 17:12:13 -40.077494 0.052520 BFGS: 55 17:12:14 -40.078701 0.048246 BFGS: 56 17:12:14 -40.080535 0.054959 BFGS: 57 17:12:14 -40.083240 0.065918 BFGS: 58 17:12:14 -40.085432 0.076590 BFGS: 59 17:12:14 -40.087783 0.080714 BFGS: 60 17:12:14 -40.090287 0.080246 BFGS: 61 17:12:14 -40.092886 0.076589 BFGS: 62 17:12:14 -40.095543 0.071127 BFGS: 63 17:12:14 -40.098224 0.068329 BFGS: 64 17:12:14 -40.101177 0.080333 BFGS: 65 17:12:14 -40.104218 0.092584 BFGS: 66 17:12:14 -40.107379 0.104088 BFGS: 67 17:12:14 -40.110684 0.114495 BFGS: 68 17:12:14 -40.114146 0.123726 BFGS: 69 17:12:14 -40.117764 0.131827 BFGS: 70 17:12:15 -40.121529 0.138889 BFGS: 71 17:12:15 -40.125431 0.145017 BFGS: 72 17:12:15 -40.129455 0.150309 BFGS: 73 17:12:15 -40.133590 0.154856 BFGS: 74 17:12:16 -40.137822 0.158734 BFGS: 75 17:12:16 -40.142140 0.162009 BFGS: 76 17:12:17 -40.146460 0.164737 BFGS: 77 17:12:17 -40.151002 0.167033 BFGS: 78 17:12:18 -40.155572 0.168834 BFGS: 79 17:12:18 -40.160179 0.170166 BFGS: 80 17:12:18 -40.164819 0.171078 BFGS: 81 17:12:18 -40.169489 0.171603 BFGS: 82 17:12:19 -40.174183 0.171764 BFGS: 83 17:12:19 -40.178895 0.171580 BFGS: 84 17:12:19 -40.183620 0.171065 BFGS: 85 17:12:19 -40.188352 0.170233 BFGS: 86 17:12:19 -40.193084 0.169095 BFGS: 87 17:12:19 -40.197811 0.167663 BFGS: 88 17:12:20 -40.202527 0.165946 BFGS: 89 17:12:20 -40.207229 0.163955 BFGS: 90 17:12:21 -40.211913 0.161700 BFGS: 91 17:12:22 -40.216533 0.159191 BFGS: 92 17:12:22 -40.221214 0.156448 BFGS: 93 17:12:23 -40.225990 0.153431 BFGS: 94 17:12:24 -40.230585 0.150300 BFGS: 95 17:12:24 -40.234913 0.146875 BFGS: 96 17:12:24 -40.239645 0.143251 BFGS: 97 17:12:25 -40.244280 0.139339 BFGS: 98 17:12:26 -40.248888 0.135167 BFGS: 99 17:12:28 -40.253492 0.130767 BFGS: 100 17:12:28 -40.258111 0.126138 BFGS: 101 17:12:28 -40.262762 0.121262 BFGS: 102 17:12:28 -40.267465 0.116113 BFGS: 103 17:12:29 -40.272238 0.117103 BFGS: 104 17:12:30 -40.277103 0.118835 BFGS: 105 17:12:31 -40.282079 0.120481 BFGS: 106 17:12:32 -40.287186 0.121997 BFGS: 107 17:12:33 -40.292438 0.123336 BFGS: 108 17:12:33 -40.297844 0.124443 BFGS: 109 17:12:34 -40.303406 0.125256 BFGS: 110 17:12:35 -40.309116 0.125708 BFGS: 111 17:12:36 -40.314952 0.125719 BFGS: 112 17:12:37 -40.320881 0.125197 BFGS: 113 17:12:38 -40.326861 0.124028 BFGS: 114 17:12:39 -40.332852 0.122063 BFGS: 115 17:12:40 -40.338844 0.119078 BFGS: 116 17:12:41 -40.344953 0.117344 BFGS: 117 17:12:42 -40.351704 0.135498 BFGS: 118 17:12:43 -40.360315 0.153466 BFGS: 119 17:12:43 -40.373588 0.186360 BFGS: 120 17:12:44 -40.397067 0.220481 BFGS: 121 17:12:45 -40.420050 0.265930 BFGS: 122 17:12:45 -40.446616 0.301484 BFGS: 123 17:12:46 -40.476140 0.321810 BFGS: 124 17:12:46 -40.510649 0.331638 BFGS: 125 17:12:47 -40.543945 0.324391 BFGS: 126 17:12:47 -40.576667 0.316250 BFGS: 127 17:12:48 -40.603318 0.304126 BFGS: 128 17:12:48 -40.619872 0.296024 BFGS: 129 17:12:48 -40.652349 0.293148 BFGS: 130 17:12:48 -40.667598 0.280022 BFGS: 131 17:12:49 -40.683255 0.263005 BFGS: 132 17:12:49 -40.695548 0.242079 BFGS: 133 17:12:49 -40.706800 0.218996 BFGS: 134 17:12:50 -40.716504 0.194132 BFGS: 135 17:12:50 -40.725382 0.168263 BFGS: 136 17:12:51 -40.733130 0.142445 BFGS: 137 17:12:52 -40.740427 0.119149 BFGS: 138 17:12:52 -40.747174 0.127232 BFGS: 139 17:12:53 -40.753608 0.132445 BFGS: 140 17:12:54 -40.759728 0.135533 BFGS: 141 17:12:55 -40.765692 0.135532 BFGS: 142 17:12:56 -40.771544 0.132724 BFGS: 143 17:12:57 -40.777447 0.125951 BFGS: 144 17:12:58 -40.783511 0.114886 BFGS: 145 17:12:59 -40.790013 0.101725 BFGS: 146 17:13:00 -40.797331 0.119305 BFGS: 147 17:13:01 -40.806245 0.124692 BFGS: 148 17:13:03 -40.812209 0.103659 BFGS: 149 17:13:04 -40.818208 0.081948 BFGS: 150 17:13:05 -40.822318 0.074284 BFGS: 151 17:13:05 -40.825445 0.079638 BFGS: 152 17:13:06 -40.828137 0.073114 BFGS: 153 17:13:07 -40.830540 0.074764 BFGS: 154 17:13:08 -40.833127 0.082930 BFGS: 155 17:13:09 -40.835913 0.069597 BFGS: 156 17:13:09 -40.839107 0.053096 BFGS: 157 17:13:10 -40.841329 0.045296 BFGS: 158 17:13:11 -40.842923 0.073701 BFGS: 159 17:13:12 -40.844849 0.089348 BFGS: 160 17:13:13 -40.847377 0.090062 BFGS: 161 17:13:14 -40.850611 0.057814 BFGS: 162 17:13:14 -40.852875 0.051595 BFGS: 163 17:13:15 -40.854851 0.057652 BFGS: 164 17:13:17 -40.857336 0.096146 BFGS: 165 17:13:18 -40.860929 0.139112 BFGS: 166 17:13:19 -40.864995 0.136788 BFGS: 167 17:13:20 -40.870180 0.115152 BFGS: 168 17:13:21 -40.873229 0.037615 BFGS: 169 17:13:23 -40.873820 0.021578 BFGS: 170 17:13:23 -40.873994 0.011068 BFGS: 171 17:13:24 -40.874051 0.011297 BFGS: 172 17:13:25 -40.874174 0.008691 BFGS: 173 17:13:26 -40.874355 0.011091 BFGS: 174 17:13:26 -40.874576 0.014563 BFGS: 175 17:13:27 -40.874840 0.020552 BFGS: 176 17:13:28 -40.875195 0.030954 BFGS: 177 17:13:30 -40.875803 0.042976 BFGS: 178 17:13:30 -40.876976 0.055201 BFGS: 179 17:13:31 -40.879036 0.062198 BFGS: 180 17:13:32 -40.881574 0.058885 BFGS: 181 17:13:33 -40.883368 0.032487 BFGS: 182 17:13:34 -40.883947 0.013491 BFGS: 183 17:13:35 -40.884033 0.013147 BFGS: 184 17:13:36 -40.884105 0.013133 BFGS: 185 17:13:37 -40.884232 0.016077 BFGS: 186 17:13:38 -40.884431 0.023382 BFGS: 187 17:13:40 -40.884721 0.025107 BFGS: 188 17:13:40 -40.885050 0.024566 BFGS: 189 17:13:40 -40.885338 0.021579 BFGS: 190 17:13:41 -40.885541 0.016236 BFGS: 191 17:13:41 -40.885679 0.016419 BFGS: 192 17:13:42 -40.885818 0.015721 BFGS: 193 17:13:42 -40.886061 0.028921 BFGS: 194 17:13:43 -40.886572 0.046039 BFGS: 195 17:13:44 -40.887696 0.066019 BFGS: 196 17:13:44 -40.889004 0.086819 BFGS: 197 17:13:45 -40.890468 0.101012 BFGS: 198 17:13:45 -40.892035 0.110897 BFGS: 199 17:13:46 -40.893717 0.117414 BFGS: 200 17:13:47 -40.895592 0.119907 BFGS: 201 17:13:48 -40.897755 0.115849 BFGS: 202 17:13:48 -40.900186 0.100756 BFGS: 203 17:13:49 -40.902495 0.067397 BFGS: 204 17:13:49 -40.903412 0.029924 BFGS: 205 17:13:50 -40.903584 0.015620 BFGS: 206 17:13:51 -40.903725 0.014134 BFGS: 207 17:13:52 -40.903816 0.022937 BFGS: 208 17:13:52 -40.903962 0.028936 BFGS: 209 17:13:53 -40.904301 0.031260 BFGS: 210 17:13:53 -40.905054 0.061503 BFGS: 211 17:13:53 -40.906492 0.093355 BFGS: 212 17:13:54 -40.908484 0.115062 BFGS: 213 17:13:55 -40.910544 0.113366 BFGS: 214 17:13:55 -40.912453 0.104321 BFGS: 215 17:13:56 -40.914354 0.083053 BFGS: 216 17:13:56 -40.915821 0.059107 BFGS: 217 17:13:57 -40.916876 0.026590 BFGS: 218 17:13:57 -40.917176 0.009641 BFGS: 219 17:13:58 -40.917221 0.007472 BFGS: 220 17:13:59 -40.917257 0.007538 BFGS: 221 17:13:59 -40.917320 0.009898 BFGS: 222 17:14:00 -40.917350 0.007490 BFGS: 223 17:14:01 -40.917424 0.008989 BFGS: 224 17:14:01 -40.917527 0.015468 BFGS: 225 17:14:02 -40.917672 0.015675 BFGS: 226 17:14:02 -40.917969 0.019388 BFGS: 227 17:14:03 -40.918493 0.023488 BFGS: 228 17:14:04 -40.919256 0.029833 BFGS: 229 17:14:05 -40.920024 0.034570 BFGS: 230 17:14:05 -40.920569 0.029057 BFGS: 231 17:14:05 -40.920827 0.015526 BFGS: 232 17:14:06 -40.920932 0.007054 BFGS: 233 17:14:06 -40.920983 0.006257 BFGS: 234 17:14:07 -40.921000 0.005169 BFGS: 235 17:14:07 -40.921005 0.005247 BFGS: 236 17:14:08 -40.921006 0.005308 BFGS: 237 17:14:09 -40.921008 0.005376 BFGS: 238 17:14:09 -40.921011 0.005446 BFGS: 239 17:14:10 -40.921019 0.005542 BFGS: 240 17:14:10 -40.921041 0.005630 BFGS: 241 17:14:11 -40.921096 0.008605 BFGS: 242 17:14:12 -40.921228 0.013441 BFGS: 243 17:14:13 -40.921431 0.017142 BFGS: 244 17:14:13 -40.921655 0.018200 BFGS: 245 17:14:14 -40.921877 0.018917 BFGS: 246 17:14:15 -40.922105 0.014327 BFGS: 247 17:14:15 -40.922296 0.007578 BFGS: 248 17:14:15 -40.922354 0.005620 BFGS: 249 17:14:15 -40.922359 0.005711 BFGS: 250 17:14:15 -40.922365 0.005087 BFGS: 251 17:14:15 -40.922368 0.005219 BFGS: 252 17:14:15 -40.922375 0.004991 BFGS: 253 17:14:16 -40.922395 0.004839 BFGS: 254 17:14:16 -40.922442 0.006969 BFGS: 255 17:14:16 -40.922530 0.010328 BFGS: 256 17:14:16 -40.922797 0.016324 BFGS: 257 17:14:16 -40.923014 0.017031 BFGS: 258 17:14:17 -40.923220 0.014917 BFGS: 259 17:14:17 -40.923405 0.010958 BFGS: 260 17:14:18 -40.923549 0.007940 BFGS: 261 17:14:18 -40.923639 0.008862 BFGS: 262 17:14:19 -40.923688 0.009574 BFGS: 263 17:14:19 -40.923767 0.010191 BFGS: 264 17:14:20 -40.923881 0.010536 BFGS: 265 17:14:20 -40.924017 0.010596 BFGS: 266 17:14:21 -40.924168 0.011092 BFGS: 267 17:14:21 -40.924326 0.011659 BFGS: 268 17:14:22 -40.924490 0.011978 BFGS: 269 17:14:22 -40.924653 0.012104 BFGS: 270 17:14:23 -40.924815 0.012123 BFGS: 271 17:14:23 -40.924974 0.012057 BFGS: 272 17:14:24 -40.925129 0.011978 BFGS: 273 17:14:24 -40.925280 0.011873 BFGS: 274 17:14:25 -40.925430 0.011816 BFGS: 275 17:14:25 -40.925318 0.011587 BFGS: 276 17:14:26 -40.925428 0.011877 BFGS: 277 17:14:26 -40.925382 0.010256 BFGS: 278 17:14:27 -40.925491 0.008090 BFGS: 279 17:14:27 -40.925361 0.009225 BFGS: 280 17:14:28 -40.925532 0.005625 BFGS: 281 17:14:28 -40.925425 0.007660 BFGS: 282 17:14:29 -40.925519 0.007725 BFGS: 283 17:14:29 -40.925414 0.007293 BFGS: 284 17:14:29 -40.925561 0.005506 BFGS: 285 17:14:29 -40.925465 0.007422 BFGS: 286 17:14:30 -40.925550 0.007270 BFGS: 287 17:14:30 -40.925445 0.007813 BFGS: 288 17:14:30 -40.925581 0.006103 BFGS: 289 17:14:30 -40.925494 0.007081 BFGS: 290 17:14:31 -40.925574 0.006814 BFGS: 291 17:14:31 -40.925468 0.008300 BFGS: 292 17:14:31 -40.925598 0.006561 BFGS: 293 17:14:31 -40.925514 0.006691 BFGS: 294 17:14:32 -40.925592 0.006464 BFGS: 295 17:14:32 -40.925490 0.008600 BFGS: 296 17:14:33 -40.925614 0.006874 BFGS: 297 17:14:34 -40.925528 0.006381 BFGS: 298 17:14:34 -40.925605 0.006174 BFGS: 299 17:14:35 -40.925511 0.008795 BFGS: 300 17:14:36 -40.925630 0.007054 BFGS: 301 17:14:36 -40.925539 0.006134 BFGS: 302 17:14:37 -40.925614 0.005943 BFGS: 303 17:14:38 -40.925532 0.008919 BFGS: 304 17:14:38 -40.925646 0.007128 BFGS: 305 17:14:39 -40.925547 0.005929 BFGS: 306 17:14:39 -40.925621 0.005759 BFGS: 307 17:14:40 -40.925552 0.008990 BFGS: 308 17:14:41 -40.925661 0.007117 BFGS: 309 17:14:41 -40.925554 0.005756 BFGS: 310 17:14:42 -40.925627 0.005611 BFGS: 311 17:14:42 -40.925572 0.009027 BFGS: 312 17:14:43 -40.925676 0.007036 BFGS: 313 17:14:43 -40.925562 0.005609 BFGS: 314 17:14:44 -40.925634 0.005488 BFGS: 315 17:14:44 -40.925590 0.009044 BFGS: 316 17:14:44 -40.925690 0.006890 BFGS: 317 17:14:44 -40.925570 0.005481 BFGS: 318 17:14:44 -40.925642 0.005385 BFGS: 319 17:14:44 -40.925607 0.009052 BFGS: 320 17:14:44 -40.925702 0.006672 BFGS: 321 17:14:44 -40.925579 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17:14:59 -40.925958 0.008390 BFGS: 348 17:15:00 -40.926122 0.008649 BFGS: 349 17:15:00 -40.926444 0.009092 BFGS: 350 17:15:01 -40.926715 0.009489 BFGS: 351 17:15:01 -40.926946 0.009859 BFGS: 352 17:15:02 -40.927147 0.010776 BFGS: 353 17:15:02 -40.927324 0.011943 BFGS: 354 17:15:03 -40.927486 0.013003 BFGS: 355 17:15:03 -40.927636 0.013991 BFGS: 356 17:15:04 -40.927781 0.014941 BFGS: 357 17:15:04 -40.927923 0.015884 BFGS: 358 17:15:04 -40.928063 0.016848 BFGS: 359 17:15:05 -40.928203 0.017863 BFGS: 360 17:15:05 -40.928344 0.018938 BFGS: 361 17:15:06 -40.928484 0.020046 BFGS: 362 17:15:06 -40.928624 0.021175 BFGS: 363 17:15:07 -40.928763 0.022310 BFGS: 364 17:15:07 -40.928901 0.023445 BFGS: 365 17:15:07 -40.929038 0.024568 BFGS: 366 17:15:08 -40.929174 0.025671 BFGS: 367 17:15:08 -40.929307 0.026745 BFGS: 368 17:15:09 -40.929439 0.027785 BFGS: 369 17:15:09 -40.929567 0.028782 BFGS: 370 17:15:10 -40.929692 0.029728 BFGS: 371 17:15:10 -40.929814 0.030616 BFGS: 372 17:15:10 -40.929932 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1010 17:21:06 -41.346971 0.000000 BFGS: 1011 17:21:07 -41.346971 0.000000 BFGS: 1012 17:21:07 -41.346971 0.000000 BFGS: 1013 17:21:08 -41.346971 0.000000 BFGS: 1014 17:21:08 -41.346971 0.000000 BFGS: 1015 17:21:09 -41.346971 0.000000 BFGS: 1016 17:21:09 -41.346971 0.000000 BFGS: 1017 17:21:10 -41.346971 0.000000 BFGS: 1018 17:21:11 -41.346971 0.000000 BFGS: 1019 17:21:11 -41.346971 0.000000 BFGS: 1020 17:21:11 -41.346971 0.000000 BFGS: 1021 17:21:12 -41.346971 0.000000 BFGS: 1022 17:21:12 -41.346971 0.000000 BFGS: 1023 17:21:12 -41.346971 0.000000 BFGS: 1024 17:21:12 -41.346971 0.000000 BFGS: 1025 17:21:13 -41.346971 0.000000 BFGS: 1026 17:21:13 -41.346971 0.000000 BFGS: 1027 17:21:14 -41.346971 0.000000 BFGS: 1028 17:21:14 -41.346971 0.000000 BFGS: 1029 17:21:15 -41.346971 0.000000 BFGS: 1030 17:21:15 -41.346971 0.000000 BFGS: 1031 17:21:16 -41.346971 0.000000 BFGS: 1032 17:21:17 -41.346971 0.000000 BFGS: 1033 17:21:17 -41.346971 0.000000 BFGS: 1034 17:21:18 -41.346971 0.000000 BFGS: 1035 17:21:18 -41.346971 0.000000 BFGS: 1036 17:21:19 -41.346971 0.000000 BFGS: 1037 17:21:19 -41.346971 0.000000 BFGS: 1038 17:21:19 -41.346971 0.000000 BFGS: 1039 17:21:20 -41.346971 0.000000 BFGS: 1040 17:21:20 -41.346971 0.000000 BFGS: 1041 17:21:21 -41.346971 0.000000 BFGS: 1042 17:21:22 -41.346971 0.000000 BFGS: 1043 17:21:22 -41.346971 0.000000 BFGS: 1044 17:21:23 -41.346971 0.000000 BFGS: 1045 17:21:23 -41.346971 0.000000 BFGS: 1046 17:21:24 -41.346971 0.000000 BFGS: 1047 17:21:25 -41.346971 0.000000 BFGS: 1048 17:21:25 -41.346971 0.000000 BFGS: 1049 17:21:26 -41.346971 0.000000 BFGS: 1050 17:21:26 -41.346971 0.000000 BFGS: 1051 17:21:26 -41.346971 0.000000 BFGS: 1052 17:21:27 -41.346971 0.000000 BFGS: 1053 17:21:27 -41.346971 0.000000 BFGS: 1054 17:21:28 -41.346971 0.000000 BFGS: 1055 17:21:28 -41.346971 0.000000 BFGS: 1056 17:21:29 -41.346971 0.000000 BFGS: 1057 17:21:29 -41.346971 0.000000 Minimization converged after 1057 steps. Maximum force component: 8.280203345374275e-09 eV/Angstrom Maximum stress component: 8.127873313258904e-11 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', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.04657152 0.30933386 0.99310505] [0.45342848 0.69066614 0.49310505] [0.95342848 0.80933386 0.50689495] [0.54657152 0.19066614 0.00689495] [0.98975108 0.60178349 0.09327104] [0.51024892 0.39821651 0.59327104] [0.01024892 0.10178349 0.40672896] [0.48975108 0.89821651 0.90672896] [0.59637674 0.48655605 0.01086449] [0.90362326 0.51344395 0.51086449] [0.40362326 0.98655605 0.48913551] [0.09637674 0.01344395 0.98913551] [0.9175574 0.31125924 0.27817296] [0.5824426 0.68874076 0.77817296] [0.0824426 0.81125924 0.22182704] [0.4175574 0.18874076 0.72182704] [0.46975292 0.21431886 0.47300241] [0.03024708 0.78568114 0.97300241] [0.53024708 0.71431886 0.02699759] [0.96975292 0.28568114 0.52699759] [0.45743339 0.08546451 0.20405126] [0.04256661 0.91453549 0.70405126] [0.54256661 0.58546451 0.29594874] [0.95743339 0.41453549 0.79594874] [0.28538902 0.38365003 0.24986349] [0.21461098 0.61634997 0.74986349] [0.71461098 0.88365003 0.25013651] [0.78538902 0.11634997 0.75013651] [0.2384497 0.44540463 0.08973591] [0.2615503 0.55459537 0.58973591] [0.7615503 0.94540463 0.41026409] [0.7384497 0.05459537 0.91026409] [0.53305434 0.2486806 0.29777455] [0.96694566 0.7513194 0.79777455] [0.46694566 0.7486806 0.20222545] [0.03305434 0.2513194 0.70222545]] cellpar = Cell([4.268474303358391, 8.935660237622262, 9.747661918712486]) forces = [[-1.17181204e-10 -3.09638937e-10 1.86383072e-12] [ 1.17181204e-10 3.09638937e-10 1.86383072e-12] [ 1.17181204e-10 -3.09638937e-10 -1.86383072e-12] [-1.17181204e-10 3.09638937e-10 -1.86383072e-12] [ 1.00866344e-09 -2.74535057e-10 -6.26010921e-10] [-1.00866344e-09 2.74535057e-10 -6.26010921e-10] [-1.00866344e-09 -2.74535057e-10 6.26010921e-10] [ 1.00866344e-09 2.74535057e-10 6.26010921e-10] [ 4.70223187e-11 2.98748411e-11 -2.19791191e-10] [-4.70223187e-11 -2.98748411e-11 -2.19791191e-10] [-4.70223187e-11 2.98748411e-11 2.19791191e-10] [ 4.70223187e-11 -2.98748411e-11 2.19791191e-10] [ 3.12316765e-09 1.41670388e-09 -3.82750320e-10] [-3.12316765e-09 -1.41670388e-09 -3.82750320e-10] [-3.12316765e-09 1.41670388e-09 3.82750320e-10] [ 3.12316765e-09 -1.41670388e-09 3.82750320e-10] [-1.81381106e-10 1.64382383e-10 5.81007250e-10] [ 1.81381106e-10 -1.64382383e-10 5.81007250e-10] [ 1.81381106e-10 1.64382383e-10 -5.81007250e-10] [-1.81381106e-10 -1.64382383e-10 -5.81007250e-10] [-6.41934810e-10 2.14241431e-09 3.20765273e-10] [ 6.41934810e-10 -2.14241431e-09 3.20765273e-10] [ 6.41934810e-10 2.14241431e-09 -3.20765273e-10] [-6.41934810e-10 -2.14241431e-09 -3.20765273e-10] [ 3.75962808e-10 -8.28020335e-09 7.90283202e-10] [-3.75962808e-10 8.28020335e-09 7.90283202e-10] [-3.75962808e-10 -8.28020335e-09 -7.90283202e-10] [ 3.75962808e-10 8.28020335e-09 -7.90283202e-10] [-1.30503492e-09 2.87732905e-09 1.86464341e-09] [ 1.30503492e-09 -2.87732905e-09 1.86464341e-09] [ 1.30503492e-09 2.87732905e-09 -1.86464341e-09] [-1.30503492e-09 -2.87732905e-09 -1.86464341e-09] [-3.99993808e-09 2.08594078e-09 -2.49301915e-09] [ 3.99993808e-09 -2.08594078e-09 -2.49301915e-09] [ 3.99993808e-09 2.08594078e-09 2.49301915e-09] [-3.99993808e-09 -2.08594078e-09 2.49301915e-09]] stress = [ 8.12787331e-11 -1.17036643e-11 1.37202614e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -1.1207356696620967 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0