element(s): ['H', 'O'] AFLOW prototype label: A2B_oP36_19_6a_3a 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: 2 Parameter values for parameter set 0: ['8.1191', '0.48961092', '1.026296', '0.83845746', '0.47836404', '0.96628547', '0.79578162', '0.76492415', '0.093553911', '0.46884529', '0.31664231', '0.77254463', '0.32596556', '0.39780952', '0.65311513', '0.47422216', '0.58779072', '0.28548628', '0.41136067', '0.86541171', '0.41356467', '0.74759139', '0.62405845', '0.0067511032', '0.38746532', '0.49611754', '0.74525964', '0.51092873', '0.76730654', '0.36110249'] Parameter values for parameter set 1: ['8.2589', '0.9950962', '0.48077831', '0.097305262', '0.70813356', '0.26530607', '0.051989085', '0.83803108', '0.98263773', '0.71892355', '0.5253079', '0.42594557', '0.57438272', '0.4072474', '0.35812944', '0.65035836', '0.16965877', '0.89276677', '0.77331858', '0.030999137', '0.81230787', '0.0065604222', '0.74885543', '0.1238067', '0.63829749', '0.49584252', '0.24923831', '0.74486096', '0.11131757', '0.99185725'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O'] representative atom coordinates = [[0.83845746 0.47836404 0.96628547] [0.79578162 0.76492415 0.09355391] [0.46884529 0.31664231 0.77254463] [0.32596556 0.39780952 0.65311513] [0.47422216 0.58779072 0.28548628] [0.41136067 0.86541171 0.41356467] [0.74759139 0.62405845 0.0067511 ] [0.38746532 0.49611754 0.74525964] [0.51092873 0.76730654 0.36110249]] spacegroup = 19 cell = [[8.1191, 0, 0], [0, 3.9752, 0], [0, 0, 8.3326]] ========================================= Step Time Energy fmax BFGS: 0 17:03:54 -121.042352 10.135129 BFGS: 1 17:03:54 -123.475535 1.513997 BFGS: 2 17:03:55 -123.683288 0.743566 BFGS: 3 17:03:56 -123.734777 0.406125 BFGS: 4 17:03:56 -123.796687 0.294888 BFGS: 5 17:03:57 -123.822741 0.386558 BFGS: 6 17:03:57 -123.851160 0.478673 BFGS: 7 17:03:58 -123.884896 0.436976 BFGS: 8 17:03:59 -123.940993 0.400103 BFGS: 9 17:03:59 -123.992917 0.420344 BFGS: 10 17:04:00 -124.036074 0.693582 BFGS: 11 17:04:01 -124.073808 0.535469 BFGS: 12 17:04:01 -124.108719 0.613387 BFGS: 13 17:04:02 -124.144288 0.563495 BFGS: 14 17:04:03 -124.181975 0.453960 BFGS: 15 17:04:03 -124.216396 0.381936 BFGS: 16 17:04:04 -124.247528 0.341783 BFGS: 17 17:04:04 -124.281871 0.302224 BFGS: 18 17:04:05 -124.312935 0.352089 BFGS: 19 17:04:05 -124.343697 0.391551 BFGS: 20 17:04:06 -124.374515 0.427778 BFGS: 21 17:04:06 -124.405548 0.467354 BFGS: 22 17:04:07 -124.437021 0.559174 BFGS: 23 17:04:07 -124.468793 0.653407 BFGS: 24 17:04:07 -124.501082 0.744534 BFGS: 25 17:04:07 -124.533701 0.829073 BFGS: 26 17:04:08 -124.566988 0.906209 BFGS: 27 17:04:08 -124.600719 1.073626 BFGS: 28 17:04:09 -124.629333 1.014719 BFGS: 29 17:04:09 -124.661962 1.160571 BFGS: 30 17:04:10 -124.691639 1.087107 BFGS: 31 17:04:10 -124.723863 1.195452 BFGS: 32 17:04:11 -124.756976 1.191103 BFGS: 33 17:04:11 -124.789502 1.173506 BFGS: 34 17:04:11 -124.823487 1.142684 BFGS: 35 17:04:12 -124.853599 1.106443 BFGS: 36 17:04:12 -124.887100 1.062374 BFGS: 37 17:04:13 -124.918004 1.046594 BFGS: 38 17:04:13 -124.949783 1.002638 BFGS: 39 17:04:13 -124.979122 0.970760 BFGS: 40 17:04:14 -125.005698 0.910221 BFGS: 41 17:04:14 -125.032445 0.875975 BFGS: 42 17:04:15 -125.059033 0.804107 BFGS: 43 17:04:16 -125.083578 0.767052 BFGS: 44 17:04:16 -125.107406 0.689946 BFGS: 45 17:04:17 -125.129509 0.654462 BFGS: 46 17:04:17 -125.150544 0.579343 BFGS: 47 17:04:18 -125.170542 0.544607 BFGS: 48 17:04:18 -125.188986 0.482089 BFGS: 49 17:04:19 -125.207487 0.437608 BFGS: 50 17:04:19 -125.223616 0.406908 BFGS: 51 17:04:20 -125.239129 0.372633 BFGS: 52 17:04:20 -125.253830 0.357846 BFGS: 53 17:04:21 -125.269126 0.356027 BFGS: 54 17:04:21 -125.283202 0.352856 BFGS: 55 17:04:21 -125.297500 0.350736 BFGS: 56 17:04:22 -125.311258 0.347772 BFGS: 57 17:04:22 -125.325057 0.345189 BFGS: 58 17:04:23 -125.338635 0.342318 BFGS: 59 17:04:24 -125.352420 0.339354 BFGS: 60 17:04:24 -125.366125 0.336370 BFGS: 61 17:04:25 -125.380177 0.333094 BFGS: 62 17:04:25 -125.394216 0.329823 BFGS: 63 17:04:25 -125.408819 0.326253 BFGS: 64 17:04:26 -125.423333 0.322402 BFGS: 65 17:04:26 -125.438706 0.318678 BFGS: 66 17:04:27 -125.453733 0.313841 BFGS: 67 17:04:27 -125.470076 0.310277 BFGS: 68 17:04:28 -125.485655 0.303923 BFGS: 69 17:04:29 -125.502891 0.300330 BFGS: 70 17:04:29 -125.519335 0.292599 BFGS: 71 17:04:30 -125.537331 0.287775 BFGS: 72 17:04:30 -125.554920 0.278792 BFGS: 73 17:04:31 -125.573789 0.272158 BFGS: 74 17:04:31 -125.592567 0.261373 BFGS: 75 17:04:32 -125.612485 0.252219 BFGS: 76 17:04:32 -125.632460 0.238091 BFGS: 77 17:04:33 -125.653665 0.224597 BFGS: 78 17:04:33 -125.674938 0.215682 BFGS: 79 17:04:34 -125.698124 0.258120 BFGS: 80 17:04:34 -125.721984 0.299969 BFGS: 81 17:04:34 -125.751100 0.366306 BFGS: 82 17:04:34 -125.776231 0.284595 BFGS: 83 17:04:35 -125.795067 0.323654 BFGS: 84 17:04:35 -125.815272 0.421116 BFGS: 85 17:04:36 -125.832272 0.493930 BFGS: 86 17:04:36 -125.853371 0.504711 BFGS: 87 17:04:36 -125.876363 0.506540 BFGS: 88 17:04:37 -125.901898 0.459450 BFGS: 89 17:04:37 -125.927623 0.407942 BFGS: 90 17:04:38 -125.954525 0.308833 BFGS: 91 17:04:38 -125.981160 0.216934 BFGS: 92 17:04:39 -126.008541 0.295177 BFGS: 93 17:04:39 -126.030516 0.580097 BFGS: 94 17:04:40 -126.048952 0.619138 BFGS: 95 17:04:41 -126.065140 0.583745 BFGS: 96 17:04:41 -126.080299 0.543271 BFGS: 97 17:04:42 -126.094226 0.491184 BFGS: 98 17:04:42 -126.107461 0.460325 BFGS: 99 17:04:42 -126.119639 0.409652 BFGS: 100 17:04:43 -126.131183 0.388438 BFGS: 101 17:04:43 -126.142022 0.336876 BFGS: 102 17:04:44 -126.152299 0.327565 BFGS: 103 17:04:45 -126.162107 0.276467 BFGS: 104 17:04:45 -126.171449 0.276883 BFGS: 105 17:04:45 -126.180506 0.229419 BFGS: 106 17:04:45 -126.189199 0.233440 BFGS: 107 17:04:45 -126.197745 0.193493 BFGS: 108 17:04:45 -126.206035 0.197189 BFGS: 109 17:04:45 -126.214277 0.164073 BFGS: 110 17:04:45 -126.222352 0.168448 BFGS: 111 17:04:45 -126.230461 0.154587 BFGS: 112 17:04:46 -126.238453 0.161790 BFGS: 113 17:04:46 -126.246554 0.163815 BFGS: 114 17:04:46 -126.254550 0.168998 BFGS: 115 17:04:46 -126.262722 0.168913 BFGS: 116 17:04:46 -126.270787 0.172182 BFGS: 117 17:04:46 -126.279079 0.170312 BFGS: 118 17:04:46 -126.287276 0.171534 BFGS: 119 17:04:46 -126.295768 0.167961 BFGS: 120 17:04:47 -126.304090 0.168661 BFGS: 121 17:04:47 -126.312698 0.162364 BFGS: 122 17:04:47 -126.321171 0.161358 BFGS: 123 17:04:48 -126.329891 0.152685 BFGS: 124 17:04:49 -126.338450 0.149827 BFGS: 125 17:04:49 -126.347068 0.141990 BFGS: 126 17:04:50 -126.355844 0.132062 BFGS: 127 17:04:50 -126.364209 0.127769 BFGS: 128 17:04:50 -126.373248 0.110079 BFGS: 129 17:04:51 -126.381003 0.109619 BFGS: 130 17:04:52 -126.389736 0.097084 BFGS: 131 17:04:53 -126.397331 0.126885 BFGS: 132 17:04:53 -126.405178 0.097713 BFGS: 133 17:04:54 -126.413001 0.208981 BFGS: 134 17:04:55 -126.420333 0.112966 BFGS: 135 17:04:56 -126.427562 0.246813 BFGS: 136 17:04:56 -126.435352 0.111317 BFGS: 137 17:04:57 -126.444475 0.241760 BFGS: 138 17:04:57 -126.453675 0.228429 BFGS: 139 17:04:58 -126.461120 0.273279 BFGS: 140 17:04:58 -126.468304 0.290805 BFGS: 141 17:04:58 -126.475616 0.295246 BFGS: 142 17:04:59 -126.483067 0.307885 BFGS: 143 17:04:59 -126.490663 0.314549 BFGS: 144 17:05:00 -126.498417 0.313252 BFGS: 145 17:05:00 -126.506370 0.307156 BFGS: 146 17:05:01 -126.514461 0.291169 BFGS: 147 17:05:01 -126.523245 0.273047 BFGS: 148 17:05:02 -126.530928 0.245464 BFGS: 149 17:05:02 -126.540394 0.387160 BFGS: 150 17:05:03 -126.544302 0.422830 BFGS: 151 17:05:03 -126.553527 0.274962 BFGS: 152 17:05:04 -126.562399 0.191307 BFGS: 153 17:05:04 -126.570157 0.233363 BFGS: 154 17:05:05 -126.578889 0.222322 BFGS: 155 17:05:06 -126.586674 0.211086 BFGS: 156 17:05:06 -126.594166 0.178389 BFGS: 157 17:05:07 -126.600375 0.153427 BFGS: 158 17:05:08 -126.605891 0.126314 BFGS: 159 17:05:09 -126.610574 0.113312 BFGS: 160 17:05:10 -126.614805 0.110602 BFGS: 161 17:05:11 -126.618513 0.108125 BFGS: 162 17:05:11 -126.622000 0.110550 BFGS: 163 17:05:11 -126.625175 0.110654 BFGS: 164 17:05:12 -126.628395 0.115158 BFGS: 165 17:05:12 -126.631415 0.114652 BFGS: 166 17:05:12 -126.634872 0.123077 BFGS: 167 17:05:13 -126.637988 0.114079 BFGS: 168 17:05:13 -126.641824 0.108572 BFGS: 169 17:05:14 -126.646455 0.120839 BFGS: 170 17:05:14 -126.652011 0.137154 BFGS: 171 17:05:14 -126.660000 0.220490 BFGS: 172 17:05:14 -126.665293 0.185918 BFGS: 173 17:05:15 -126.673299 0.373344 BFGS: 174 17:05:15 -126.681782 0.386417 BFGS: 175 17:05:15 -126.688394 0.246506 BFGS: 176 17:05:16 -126.693502 0.202420 BFGS: 177 17:05:16 -126.696414 0.181799 BFGS: 178 17:05:16 -126.698842 0.210071 BFGS: 179 17:05:17 -126.702027 0.183293 BFGS: 180 17:05:17 -126.708628 0.304071 BFGS: 181 17:05:17 -126.716138 0.256187 BFGS: 182 17:05:18 -126.722760 0.279203 BFGS: 183 17:05:18 -126.725314 0.178641 BFGS: 184 17:05:19 -126.727370 0.137661 BFGS: 185 17:05:19 -126.728521 0.107983 BFGS: 186 17:05:20 -126.730342 0.124424 BFGS: 187 17:05:20 -126.732262 0.162139 BFGS: 188 17:05:21 -126.733835 0.156975 BFGS: 189 17:05:21 -126.734900 0.117406 BFGS: 190 17:05:22 -126.736048 0.117917 BFGS: 191 17:05:22 -126.737683 0.113331 BFGS: 192 17:05:22 -126.740987 0.209743 BFGS: 193 17:05:23 -126.745325 0.169899 BFGS: 194 17:05:24 -126.750638 0.146886 BFGS: 195 17:05:24 -126.752774 0.224097 BFGS: 196 17:05:24 -126.754260 0.123404 BFGS: 197 17:05:25 -126.755836 0.102232 BFGS: 198 17:05:25 -126.757598 0.072826 BFGS: 199 17:05:26 -126.759206 0.094978 BFGS: 200 17:05:26 -126.760417 0.076261 BFGS: 201 17:05:27 -126.761217 0.056901 BFGS: 202 17:05:27 -126.762320 0.077108 BFGS: 203 17:05:27 -126.764164 0.147680 BFGS: 204 17:05:28 -126.766912 0.197684 BFGS: 205 17:05:28 -126.769019 0.136446 BFGS: 206 17:05:29 -126.770106 0.060999 BFGS: 207 17:05:29 -126.770377 0.059548 BFGS: 208 17:05:29 -126.770649 0.060465 BFGS: 209 17:05:30 -126.771171 0.085641 BFGS: 210 17:05:30 -126.772281 0.128277 BFGS: 211 17:05:30 -126.774265 0.151055 BFGS: 212 17:05:31 -126.776574 0.125398 BFGS: 213 17:05:31 -126.777977 0.110228 BFGS: 214 17:05:32 -126.778918 0.065792 BFGS: 215 17:05:32 -126.779768 0.092306 BFGS: 216 17:05:32 -126.780614 0.090686 BFGS: 217 17:05:33 -126.782306 0.110898 BFGS: 218 17:05:33 -126.784564 0.193414 BFGS: 219 17:05:34 -126.787009 0.155428 BFGS: 220 17:05:34 -126.788547 0.127945 BFGS: 221 17:05:35 -126.789784 0.086390 BFGS: 222 17:05:35 -126.791482 0.069091 BFGS: 223 17:05:36 -126.793931 0.105546 BFGS: 224 17:05:36 -126.794828 0.043162 BFGS: 225 17:05:36 -126.795136 0.052466 BFGS: 226 17:05:36 -126.795413 0.050823 BFGS: 227 17:05:37 -126.795886 0.076372 BFGS: 228 17:05:37 -126.796965 0.112213 BFGS: 229 17:05:38 -126.798961 0.147488 BFGS: 230 17:05:38 -126.802314 0.217762 BFGS: 231 17:05:39 -126.806139 0.261393 BFGS: 232 17:05:40 -126.810326 0.328163 BFGS: 233 17:05:41 -126.814962 0.350889 BFGS: 234 17:05:42 -126.819456 0.323089 BFGS: 235 17:05:43 -126.822784 0.187676 BFGS: 236 17:05:43 -126.825278 0.176481 BFGS: 237 17:05:44 -126.825973 0.150841 BFGS: 238 17:05:45 -126.826620 0.164090 BFGS: 239 17:05:46 -126.827656 0.073623 BFGS: 240 17:05:46 -126.828176 0.075633 BFGS: 241 17:05:47 -126.828831 0.092819 BFGS: 242 17:05:47 -126.829613 0.055839 BFGS: 243 17:05:48 -126.830254 0.069963 BFGS: 244 17:05:49 -126.831053 0.163051 BFGS: 245 17:05:49 -126.831712 0.054961 BFGS: 246 17:05:50 -126.832251 0.062687 BFGS: 247 17:05:50 -126.834071 0.095588 BFGS: 248 17:05:50 -126.836108 0.108838 BFGS: 249 17:05:51 -126.837606 0.099020 BFGS: 250 17:05:52 -126.838922 0.144527 BFGS: 251 17:05:52 -126.840310 0.096876 BFGS: 252 17:05:53 -126.841627 0.097316 BFGS: 253 17:05:53 -126.843309 0.085082 BFGS: 254 17:05:54 -126.844684 0.123648 BFGS: 255 17:05:54 -126.845216 0.048889 BFGS: 256 17:05:54 -126.845565 0.030499 BFGS: 257 17:05:55 -126.845658 0.031502 BFGS: 258 17:05:55 -126.845839 0.036053 BFGS: 259 17:05:56 -126.846107 0.042287 BFGS: 260 17:05:56 -126.846536 0.059689 BFGS: 261 17:05:57 -126.847215 0.066836 BFGS: 262 17:05:57 -126.848198 0.074881 BFGS: 263 17:05:58 -126.849269 0.112289 BFGS: 264 17:05:59 -126.850519 0.156216 BFGS: 265 17:05:59 -126.852070 0.134502 BFGS: 266 17:06:00 -126.853531 0.108849 BFGS: 267 17:06:00 -126.854810 0.093717 BFGS: 268 17:06:01 -126.855667 0.060311 BFGS: 269 17:06:01 -126.855891 0.036084 BFGS: 270 17:06:02 -126.855980 0.025210 BFGS: 271 17:06:03 -126.856098 0.026095 BFGS: 272 17:06:03 -126.856223 0.030849 BFGS: 273 17:06:04 -126.856362 0.029000 BFGS: 274 17:06:04 -126.856562 0.033782 BFGS: 275 17:06:05 -126.856858 0.071013 BFGS: 276 17:06:05 -126.857524 0.100621 BFGS: 277 17:06:06 -126.858463 0.129506 BFGS: 278 17:06:06 -126.859638 0.139013 BFGS: 279 17:06:07 -126.860977 0.132796 BFGS: 280 17:06:07 -126.862615 0.150259 BFGS: 281 17:06:07 -126.864310 0.141749 BFGS: 282 17:06:08 -126.864721 0.102307 BFGS: 283 17:06:08 -126.865096 0.081524 BFGS: 284 17:06:08 -126.865364 0.046850 BFGS: 285 17:06:09 -126.865505 0.030275 BFGS: 286 17:06:09 -126.865643 0.034293 BFGS: 287 17:06:09 -126.865777 0.030078 BFGS: 288 17:06:10 -126.865976 0.050526 BFGS: 289 17:06:10 -126.866266 0.059335 BFGS: 290 17:06:10 -126.866917 0.076761 BFGS: 291 17:06:10 -126.867912 0.075470 BFGS: 292 17:06:11 -126.869577 0.114176 BFGS: 293 17:06:11 -126.870511 0.113505 BFGS: 294 17:06:11 -126.872683 0.095940 BFGS: 295 17:06:11 -126.874261 0.068787 BFGS: 296 17:06:11 -126.874933 0.053481 BFGS: 297 17:06:11 -126.875133 0.069804 BFGS: 298 17:06:11 -126.875367 0.026179 BFGS: 299 17:06:11 -126.875506 0.024676 BFGS: 300 17:06:11 -126.875589 0.034675 BFGS: 301 17:06:11 -126.875649 0.029482 BFGS: 302 17:06:12 -126.875706 0.023075 BFGS: 303 17:06:12 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-127.046526 0.056131 BFGS: 704 17:08:42 -127.047063 0.051597 BFGS: 705 17:08:42 -127.047614 0.050158 BFGS: 706 17:08:42 -127.048105 0.045764 BFGS: 707 17:08:43 -127.048612 0.056631 BFGS: 708 17:08:43 -127.049022 0.060812 BFGS: 709 17:08:43 -127.049480 0.071812 BFGS: 710 17:08:44 -127.049861 0.078513 BFGS: 711 17:08:44 -127.050255 0.089262 BFGS: 712 17:08:45 -127.050591 0.094202 BFGS: 713 17:08:45 -127.050899 0.101503 BFGS: 714 17:08:45 -127.051207 0.112828 BFGS: 715 17:08:45 -127.051515 0.119308 BFGS: 716 17:08:45 -127.051782 0.123455 BFGS: 717 17:08:45 -127.052093 0.133645 BFGS: 718 17:08:46 -127.052396 0.137338 BFGS: 719 17:08:46 -127.052755 0.143311 BFGS: 720 17:08:46 -127.053190 0.139738 BFGS: 721 17:08:46 -127.053706 0.126755 BFGS: 722 17:08:46 -127.054179 0.121805 BFGS: 723 17:08:46 -127.054642 0.087511 BFGS: 724 17:08:47 -127.054930 0.085289 BFGS: 725 17:08:47 -127.055220 0.076290 BFGS: 726 17:08:47 -127.055462 0.076848 BFGS: 727 17:08:48 -127.055685 0.056896 BFGS: 728 17:08:48 -127.055885 0.050345 BFGS: 729 17:08:48 -127.056115 0.036513 BFGS: 730 17:08:49 -127.056434 0.030309 BFGS: 731 17:08:49 -127.056959 0.027228 BFGS: 732 17:08:49 -127.057659 0.028342 BFGS: 733 17:08:50 -127.058253 0.048101 BFGS: 734 17:08:50 -127.058684 0.039558 BFGS: 735 17:08:50 -127.059009 0.041639 BFGS: 736 17:08:51 -127.059338 0.039132 BFGS: 737 17:08:51 -127.059670 0.034680 BFGS: 738 17:08:51 -127.060002 0.038141 BFGS: 739 17:08:52 -127.060360 0.053636 BFGS: 740 17:08:52 -127.060703 0.045241 BFGS: 741 17:08:52 -127.061137 0.074464 BFGS: 742 17:08:53 -127.061507 0.025056 BFGS: 743 17:08:53 -127.062059 0.125739 BFGS: 744 17:08:53 -127.062279 0.060181 BFGS: 745 17:08:54 -127.062805 0.079104 BFGS: 746 17:08:54 -127.063384 0.093914 BFGS: 747 17:08:54 -127.063950 0.094752 BFGS: 748 17:08:54 -127.064846 0.092926 BFGS: 749 17:08:55 -127.065926 0.087400 BFGS: 750 17:08:55 -127.066220 0.113630 BFGS: 751 17:08:55 -127.067359 0.144271 BFGS: 752 17:08:56 -127.068238 0.156087 BFGS: 753 17:08:56 -127.068981 0.075584 BFGS: 754 17:08:56 -127.069502 0.059012 BFGS: 755 17:08:57 -127.069866 0.071699 BFGS: 756 17:08:57 -127.070225 0.076501 BFGS: 757 17:08:57 -127.070565 0.069599 BFGS: 758 17:08:57 -127.071037 0.078364 BFGS: 759 17:08:58 -127.071369 0.065118 BFGS: 760 17:08:58 -127.071796 0.077587 BFGS: 761 17:08:58 -127.072112 0.067522 BFGS: 762 17:08:59 -127.072464 0.081000 BFGS: 763 17:08:59 -127.072805 0.073537 BFGS: 764 17:08:59 -127.073146 0.083835 BFGS: 765 17:08:59 -127.073401 0.041744 BFGS: 766 17:08:59 -127.073542 0.089607 BFGS: 767 17:08:59 -127.073737 0.042093 BFGS: 768 17:08:59 -127.074036 0.031053 BFGS: 769 17:08:59 -127.074304 0.038660 BFGS: 770 17:09:00 -127.074659 0.035672 BFGS: 771 17:09:00 -127.074868 0.040684 BFGS: 772 17:09:00 -127.074932 0.045795 BFGS: 773 17:09:00 -127.075029 0.041845 BFGS: 774 17:09:00 -127.075165 0.034306 BFGS: 775 17:09:00 -127.075309 0.023237 BFGS: 776 17:09:00 -127.075442 0.019723 BFGS: 777 17:09:00 -127.075577 0.018214 BFGS: 778 17:09:00 -127.075616 0.013929 BFGS: 779 17:09:00 -127.075647 0.006511 BFGS: 780 17:09:00 -127.075651 0.009019 BFGS: 781 17:09:00 -127.075660 0.006383 BFGS: 782 17:09:00 -127.075677 0.004669 BFGS: 783 17:09:01 -127.075709 0.007710 BFGS: 784 17:09:01 -127.075754 0.014729 BFGS: 785 17:09:01 -127.075819 0.021911 BFGS: 786 17:09:01 -127.075881 0.020277 BFGS: 787 17:09:01 -127.075923 0.011658 BFGS: 788 17:09:01 -127.075948 0.013793 BFGS: 789 17:09:02 -127.075972 0.018289 BFGS: 790 17:09:02 -127.075993 0.021836 BFGS: 791 17:09:02 -127.076012 0.022301 BFGS: 792 17:09:02 -127.076037 0.024826 BFGS: 793 17:09:02 -127.076081 0.019483 BFGS: 794 17:09:02 -127.076176 0.030871 BFGS: 795 17:09:03 -127.076328 0.037221 BFGS: 796 17:09:03 -127.076638 0.061980 BFGS: 797 17:09:03 -127.077216 0.059978 BFGS: 798 17:09:03 -127.077005 0.275858 BFGS: 799 17:09:03 -127.077772 0.118657 BFGS: 800 17:09:03 -127.077989 0.082374 BFGS: 801 17:09:03 -127.078361 0.047009 BFGS: 802 17:09:04 -127.078556 0.074665 BFGS: 803 17:09:04 -127.078764 0.085001 BFGS: 804 17:09:04 -127.078883 0.053960 BFGS: 805 17:09:05 -127.078960 0.026215 BFGS: 806 17:09:05 -127.078991 0.050749 BFGS: 807 17:09:05 -127.079029 0.039709 BFGS: 808 17:09:06 -127.079023 0.046621 BFGS: 809 17:09:06 -127.079098 0.024387 BFGS: 810 17:09:06 -127.079128 0.026332 BFGS: 811 17:09:07 -127.079156 0.024212 BFGS: 812 17:09:07 -127.079175 0.024562 BFGS: 813 17:09:08 -127.079188 0.010711 BFGS: 814 17:09:08 -127.079196 0.011918 BFGS: 815 17:09:08 -127.079206 0.008061 BFGS: 816 17:09:08 -127.079216 0.012635 BFGS: 817 17:09:08 -127.076739 0.257158 BFGS: 818 17:09:08 -127.079226 0.019230 BFGS: 819 17:09:08 -127.079223 0.015606 BFGS: 820 17:09:08 -127.079232 0.013371 BFGS: 821 17:09:08 -127.079241 0.011260 BFGS: 822 17:09:08 -127.079253 0.012130 BFGS: 823 17:09:08 -127.079263 0.010931 BFGS: 824 17:09:09 -127.079276 0.010797 BFGS: 825 17:09:09 -127.079294 0.011082 BFGS: 826 17:09:09 -127.079322 0.011000 BFGS: 827 17:09:09 -127.079373 0.015429 BFGS: 828 17:09:09 -127.079455 0.016688 BFGS: 829 17:09:09 -127.079538 0.025972 BFGS: 830 17:09:09 -127.079625 0.021142 BFGS: 831 17:09:09 -127.079668 0.013691 BFGS: 832 17:09:09 -127.079677 0.011688 BFGS: 833 17:09:09 -127.079688 0.009413 BFGS: 834 17:09:09 -127.079691 0.006514 BFGS: 835 17:09:09 -127.079695 0.004917 BFGS: 836 17:09:09 -127.079697 0.003269 BFGS: 837 17:09:09 -127.079698 0.003386 BFGS: 838 17:09:09 -127.079699 0.002827 BFGS: 839 17:09:09 -127.079699 0.002644 BFGS: 840 17:09:09 -127.079698 0.003911 BFGS: 841 17:09:10 -127.079698 0.004909 BFGS: 842 17:09:10 -127.079697 0.005497 BFGS: 843 17:09:10 -127.079698 0.005721 BFGS: 844 17:09:10 -127.079700 0.005551 BFGS: 845 17:09:10 -127.079703 0.006810 BFGS: 846 17:09:10 -127.079707 0.008950 BFGS: 847 17:09:10 -127.079714 0.011088 BFGS: 848 17:09:10 -127.079728 0.011838 BFGS: 849 17:09:10 -127.079747 0.009787 BFGS: 850 17:09:10 -127.079763 0.004934 BFGS: 851 17:09:10 -127.079771 0.002295 BFGS: 852 17:09:10 -127.079773 0.001950 BFGS: 853 17:09:10 -127.079774 0.000579 BFGS: 854 17:09:10 -127.079774 0.000189 BFGS: 855 17:09:10 -127.079773 0.000062 BFGS: 856 17:09:10 -127.079773 0.000039 BFGS: 857 17:09:10 -127.079773 0.000023 BFGS: 858 17:09:10 -127.079773 0.000005 BFGS: 859 17:09:10 -127.079773 0.000005 BFGS: 860 17:09:10 -127.079773 0.000002 BFGS: 861 17:09:10 -127.079773 0.000001 BFGS: 862 17:09:11 -127.079773 0.000000 BFGS: 863 17:09:11 -127.079773 0.000000 BFGS: 864 17:09:11 -127.079773 0.000000 BFGS: 865 17:09:11 -127.079773 0.000000 BFGS: 866 17:09:11 -127.079773 0.000000 BFGS: 867 17:09:11 -127.079773 0.000000 BFGS: 868 17:09:11 -127.079773 0.000000 Minimization converged after 868 steps. Maximum force component: 6.70103034376356e-09 eV/Angstrom Maximum stress component: 5.929089736368728e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.66136315 0.57399105 0.05073798] [0.83863685 0.42600895 0.55073798] [0.33863685 0.07399105 0.44926202] [0.16136315 0.92600895 0.94926202] [0.74728316 0.86905245 0.98689131] [0.75271684 0.13094755 0.48689131] [0.25271684 0.36905245 0.51310869] [0.24728316 0.63094755 0.01310869] [0.42553923 0.13502308 0.74887323] [0.07446077 0.86497692 0.24887323] [0.57446077 0.63502308 0.75112677] [0.92553923 0.36497692 0.25112677] [0.27281206 0.39602818 0.7820297 ] [0.22718794 0.60397182 0.2820297 ] [0.72718794 0.89602818 0.7179703 ] [0.77281206 0.10397182 0.2179703 ] [0.58557386 0.58877963 0.27760362] [0.91442614 0.41122037 0.77760362] [0.41442614 0.08877963 0.22239638] [0.08557386 0.91122037 0.72239638] [0.58366646 0.68351083 0.43749891] [0.91633354 0.31648917 0.93749891] [0.41633354 0.18351083 0.06250109] [0.08366646 0.81648917 0.56250109] [0.61803228 0.75283832 0.99891047] [0.88196772 0.24716168 0.49891047] [0.38196772 0.25283832 0.50108953] [0.11803228 0.74716168 0.00108953] [0.36249955 0.246859 0.82791806] [0.13750045 0.753141 0.32791806] [0.63750045 0.746859 0.67208194] [0.86249955 0.253141 0.17208194] [0.61045434 0.75866167 0.34087521] [0.88954566 0.24133833 0.84087521] [0.38954566 0.25866167 0.15912479] [0.11045434 0.74133833 0.65912479]] cellpar = Cell([6.654966494831928, 4.715649371573063, 9.79589670727167]) forces = [[ 3.61153620e-09 9.12854434e-10 2.17906740e-10] [-3.61153620e-09 -9.12854434e-10 2.17906740e-10] [-3.61153620e-09 9.12854434e-10 -2.17906740e-10] [ 3.61153620e-09 -9.12854434e-10 -2.17906740e-10] [-6.62412499e-10 -3.44789051e-09 2.33169332e-09] [ 6.62412499e-10 3.44789051e-09 2.33169332e-09] [ 6.62412499e-10 -3.44789051e-09 -2.33169332e-09] [-6.62412499e-10 3.44789051e-09 -2.33169332e-09] [-7.97483663e-10 -6.26919486e-11 3.80544543e-09] [ 7.97483663e-10 6.26919486e-11 3.80544543e-09] [ 7.97483663e-10 -6.26919486e-11 -3.80544543e-09] [-7.97483663e-10 6.26919486e-11 -3.80544543e-09] [-2.54735515e-10 7.26159234e-10 1.97705942e-09] [ 2.54735515e-10 -7.26159234e-10 1.97705942e-09] [ 2.54735515e-10 7.26159234e-10 -1.97705942e-09] [-2.54735515e-10 -7.26159234e-10 -1.97705942e-09] [ 1.03035595e-09 6.65475370e-12 -8.13615078e-10] [-1.03035595e-09 -6.65475370e-12 -8.13615078e-10] [-1.03035595e-09 6.65475370e-12 8.13615078e-10] [ 1.03035595e-09 -6.65475370e-12 8.13615078e-10] [ 4.11886695e-10 5.67779009e-10 2.57325334e-09] [-4.11886695e-10 -5.67779009e-10 2.57325334e-09] [-4.11886695e-10 5.67779009e-10 -2.57325334e-09] [ 4.11886695e-10 -5.67779009e-10 -2.57325334e-09] [-2.31981763e-09 3.38988633e-09 -2.61085430e-09] [ 2.31981763e-09 -3.38988633e-09 -2.61085430e-09] [ 2.31981763e-09 3.38988633e-09 2.61085430e-09] [-2.31981763e-09 -3.38988633e-09 2.61085430e-09] [-2.74645832e-10 3.17217595e-10 -6.70103034e-09] [ 2.74645832e-10 -3.17217595e-10 -6.70103034e-09] [ 2.74645832e-10 3.17217595e-10 6.70103034e-09] [-2.74645832e-10 -3.17217595e-10 6.70103034e-09] [-1.69189503e-10 1.25496542e-09 -1.95835038e-09] [ 1.69189503e-10 -1.25496542e-09 -1.95835038e-09] [ 1.69189503e-10 1.25496542e-09 1.95835038e-09] [-1.69189503e-10 -1.25496542e-09 1.95835038e-09]] stress = [-1.25611022e-12 5.92908974e-11 4.12349911e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.5011657799881712 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O'] representative atom coordinates = [[0.09730526 0.70813356 0.26530607] [0.05198908 0.83803108 0.98263773] [0.71892355 0.5253079 0.42594557] [0.57438272 0.4072474 0.35812944] [0.65035836 0.16965877 0.89276677] [0.77331858 0.03099914 0.81230787] [0.00656042 0.74885543 0.1238067 ] [0.63829749 0.49584252 0.24923831] [0.74486096 0.11131757 0.99185725]] spacegroup = 19 cell = [[8.2589, 0, 0], [0, 8.2184, 0], [0, 0, 3.9707]] ========================================= Step Time Energy fmax BFGS: 0 17:09:16 -119.724481 10.377948 BFGS: 1 17:09:16 -123.547356 1.389936 BFGS: 2 17:09:16 -123.713719 0.699402 BFGS: 3 17:09:17 -123.774218 0.389573 BFGS: 4 17:09:17 -123.799463 0.352159 BFGS: 5 17:09:17 -123.813883 0.311792 BFGS: 6 17:09:17 -123.828329 0.273683 BFGS: 7 17:09:17 -123.857539 0.426909 BFGS: 8 17:09:17 -123.889482 0.499376 BFGS: 9 17:09:17 -123.924718 0.533990 BFGS: 10 17:09:17 -123.962672 0.560680 BFGS: 11 17:09:17 -124.002557 0.591991 BFGS: 12 17:09:17 -124.043669 0.605445 BFGS: 13 17:09:17 -124.085402 0.601783 BFGS: 14 17:09:17 -124.127503 0.602587 BFGS: 15 17:09:17 -124.169514 0.631266 BFGS: 16 17:09:17 -124.211636 0.655009 BFGS: 17 17:09:17 -124.253873 0.673744 BFGS: 18 17:09:17 -124.296426 0.687187 BFGS: 19 17:09:18 -124.339584 0.694320 BFGS: 20 17:09:18 -124.383007 0.693608 BFGS: 21 17:09:18 -124.426540 0.683562 BFGS: 22 17:09:18 -124.468081 0.663004 BFGS: 23 17:09:18 -124.510446 0.632756 BFGS: 24 17:09:18 -124.551642 0.597674 BFGS: 25 17:09:18 -124.591086 0.579629 BFGS: 26 17:09:18 -124.628070 0.556803 BFGS: 27 17:09:18 -124.662708 0.530523 BFGS: 28 17:09:18 -124.693649 0.503038 BFGS: 29 17:09:18 -124.723441 0.475643 BFGS: 30 17:09:18 -124.751284 0.448615 BFGS: 31 17:09:18 -124.777811 0.422139 BFGS: 32 17:09:18 -124.802991 0.397871 BFGS: 33 17:09:18 -124.826800 0.372714 BFGS: 34 17:09:18 -124.850385 0.353185 BFGS: 35 17:09:18 -124.874194 0.326849 BFGS: 36 17:09:18 -124.896772 0.312172 BFGS: 37 17:09:18 -124.920206 0.288371 BFGS: 38 17:09:19 -124.942436 0.303668 BFGS: 39 17:09:19 -124.965430 0.317927 BFGS: 40 17:09:19 -124.987845 0.330818 BFGS: 41 17:09:19 -125.010671 0.342610 BFGS: 42 17:09:19 -125.033331 0.352529 BFGS: 43 17:09:19 -125.056266 0.361528 BFGS: 44 17:09:19 -125.079111 0.368612 BFGS: 45 17:09:19 -125.102294 0.375029 BFGS: 46 17:09:19 -125.125630 0.378965 BFGS: 47 17:09:19 -125.149118 0.383168 BFGS: 48 17:09:19 -125.172663 0.384753 BFGS: 49 17:09:19 -125.196562 0.387605 BFGS: 50 17:09:19 -125.219771 0.385870 BFGS: 51 17:09:19 -125.243137 0.387793 BFGS: 52 17:09:19 -125.264733 0.387114 BFGS: 53 17:09:19 -125.288926 0.385448 BFGS: 54 17:09:19 -125.312703 0.381283 BFGS: 55 17:09:19 -125.336732 0.377373 BFGS: 56 17:09:19 -125.360468 0.372002 BFGS: 57 17:09:19 -125.384357 0.366560 BFGS: 58 17:09:19 -125.407801 0.359889 BFGS: 59 17:09:19 -125.431471 0.353214 BFGS: 60 17:09:19 -125.454395 0.345244 BFGS: 61 17:09:20 -125.477702 0.337527 BFGS: 62 17:09:20 -125.499998 0.328408 BFGS: 63 17:09:20 -125.522846 0.319624 BFGS: 64 17:09:20 -125.542755 0.310135 BFGS: 65 17:09:20 -125.564766 0.301045 BFGS: 66 17:09:20 -125.585771 0.290149 BFGS: 67 17:09:20 -125.606880 0.279454 BFGS: 68 17:09:20 -125.626842 0.277791 BFGS: 69 17:09:20 -125.646994 0.256301 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-126.967142 0.000414 BFGS: 721 17:11:36 -126.967142 0.000370 BFGS: 722 17:11:36 -126.967142 0.000373 BFGS: 723 17:11:36 -126.967142 0.000371 BFGS: 724 17:11:37 -126.967142 0.000396 BFGS: 725 17:11:37 -126.967142 0.000410 BFGS: 726 17:11:37 -126.967142 0.000413 BFGS: 727 17:11:38 -126.967142 0.000384 BFGS: 728 17:11:38 -126.967142 0.000345 BFGS: 729 17:11:38 -126.967142 0.000346 BFGS: 730 17:11:38 -126.967142 0.000437 BFGS: 731 17:11:38 -126.967143 0.000529 BFGS: 732 17:11:39 -126.967143 0.000546 BFGS: 733 17:11:39 -126.967142 0.000455 BFGS: 734 17:11:39 -126.967142 0.000431 BFGS: 735 17:11:39 -126.967142 0.000473 BFGS: 736 17:11:39 -126.967142 0.000549 BFGS: 737 17:11:40 -126.967142 0.000625 BFGS: 738 17:11:40 -126.967141 0.000753 BFGS: 739 17:11:40 -126.967141 0.000987 BFGS: 740 17:11:40 -126.967141 0.001591 BFGS: 741 17:11:41 -126.967142 0.001909 BFGS: 742 17:11:41 -126.967143 0.001691 BFGS: 743 17:11:41 -126.967144 0.000884 BFGS: 744 17:11:42 -126.967145 0.000664 BFGS: 745 17:11:42 -126.967145 0.000535 BFGS: 746 17:11:42 -126.967144 0.000265 BFGS: 747 17:11:43 -126.967144 0.000122 BFGS: 748 17:11:43 -126.967144 0.000096 BFGS: 749 17:11:44 -126.967144 0.000061 BFGS: 750 17:11:44 -126.967144 0.000030 BFGS: 751 17:11:44 -126.967144 0.000006 BFGS: 752 17:11:45 -126.967144 0.000003 BFGS: 753 17:11:45 -126.967144 0.000002 BFGS: 754 17:11:45 -126.967144 0.000002 BFGS: 755 17:11:45 -126.967144 0.000001 BFGS: 756 17:11:46 -126.967144 0.000000 BFGS: 757 17:11:46 -126.967144 0.000000 BFGS: 758 17:11:47 -126.967144 0.000000 BFGS: 759 17:11:47 -126.967144 0.000000 BFGS: 760 17:11:48 -126.967144 0.000000 Minimization converged after 760 steps. Maximum force component: 5.302511205405532e-09 eV/Angstrom Maximum stress component: 2.0269239261313048e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.95395982 0.69023677 0.26546553] [0.54604018 0.30976323 0.76546553] [0.04604018 0.19023677 0.23453447] [0.45395982 0.80976323 0.73453447] [0.92755796 0.85528374 0.07739745] [0.57244204 0.14471626 0.57739745] [0.07244204 0.35528374 0.42260255] [0.42755796 0.64471626 0.92260255] [0.70799216 0.60386135 0.21126022] [0.79200784 0.39613865 0.71126022] [0.29200784 0.10386135 0.28873978] [0.20799216 0.89613865 0.78873978] [0.61428001 0.45881122 0.27839806] [0.88571999 0.54118878 0.77839806] [0.38571999 0.95881122 0.22160194] [0.11428001 0.04118878 0.72160194] [0.81261595 0.19667506 0.30515137] [0.68738405 0.80332494 0.80515137] [0.18738405 0.69667506 0.19484863] [0.31261595 0.30332494 0.69484863] [0.77057922 0.09656497 0.95349754] [0.72942078 0.90343503 0.45349754] [0.22942078 0.59656497 0.54650246] [0.27057922 0.40343503 0.04650246] [0.88442699 0.754073 0.14344426] [0.61557301 0.245927 0.64344426] [0.11557301 0.254073 0.35655574] [0.38442699 0.745927 0.85655574] [0.62518477 0.55484486 0.12249759] [0.87481523 0.44515514 0.62249759] [0.37481523 0.05484486 0.37750241] [0.12518477 0.94515514 0.87750241] [0.84325344 0.11152321 0.135206 ] [0.65674656 0.88847679 0.635206 ] [0.15674656 0.61152321 0.364794 ] [0.34325344 0.38847679 0.864794 ]] cellpar = Cell([10.53748655830075, 8.765253902666553, 3.6927583171646683]) forces = [[ 2.37067328e-09 3.84083437e-10 9.38264933e-10] [-2.37067328e-09 -3.84083437e-10 9.38264933e-10] [-2.37067328e-09 3.84083437e-10 -9.38264933e-10] [ 2.37067328e-09 -3.84083437e-10 -9.38264933e-10] [ 5.80809993e-10 -1.95129922e-09 1.93522801e-09] [-5.80809993e-10 1.95129922e-09 1.93522801e-09] [-5.80809993e-10 -1.95129922e-09 -1.93522801e-09] [ 5.80809993e-10 1.95129922e-09 -1.93522801e-09] [ 3.80649612e-09 -3.29346907e-11 3.30562811e-09] [-3.80649612e-09 3.29346907e-11 3.30562811e-09] [-3.80649612e-09 -3.29346907e-11 -3.30562811e-09] [ 3.80649612e-09 3.29346907e-11 -3.30562811e-09] [ 9.83313707e-12 1.40847660e-09 6.05250794e-11] [-9.83313707e-12 -1.40847660e-09 6.05250794e-11] [-9.83313707e-12 1.40847660e-09 -6.05250794e-11] [ 9.83313707e-12 -1.40847660e-09 -6.05250794e-11] [-1.90746663e-09 1.47129650e-09 -2.56289317e-10] [ 1.90746663e-09 -1.47129650e-09 -2.56289317e-10] [ 1.90746663e-09 1.47129650e-09 2.56289317e-10] [-1.90746663e-09 -1.47129650e-09 2.56289317e-10] [-3.02650040e-09 1.03626401e-09 -1.05503256e-09] [ 3.02650040e-09 -1.03626401e-09 -1.05503256e-09] [ 3.02650040e-09 1.03626401e-09 1.05503256e-09] [-3.02650040e-09 -1.03626401e-09 1.05503256e-09] [-5.30251121e-09 2.73979403e-09 -1.67542355e-09] [ 5.30251121e-09 -2.73979403e-09 -1.67542355e-09] [ 5.30251121e-09 2.73979403e-09 1.67542355e-09] [-5.30251121e-09 -2.73979403e-09 1.67542355e-09] [-3.85537532e-09 -4.25662913e-10 -2.53056739e-09] [ 3.85537532e-09 4.25662913e-10 -2.53056739e-09] [ 3.85537532e-09 -4.25662913e-10 2.53056739e-09] [-3.85537532e-09 4.25662913e-10 2.53056739e-09] [ 2.77499801e-09 3.34648105e-10 -2.47758909e-10] [-2.77499801e-09 -3.34648105e-10 -2.47758909e-10] [-2.77499801e-09 3.34648105e-10 2.47758909e-10] [ 2.77499801e-09 -3.34648105e-10 2.47758909e-10]] stress = [-2.02692393e-10 -1.17826716e-10 -6.39987826e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.4980371866581113 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1