element(s): ['O'] AFLOW prototype label: A_oP24_61_3c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.9345', '1.0954503', '1.1286034', '0.96397784', '0.54903628', '0.82432575', '0.85504968', '0.66977468', '0.88726476', '0.74875817', '0.62965334', '0.015772569'] model name: Sim_LAMMPS_ReaxFF_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.96397784 0.54903628 0.82432575] [0.85504968 0.66977468 0.88726476] [0.74875817 0.62965334 0.01577257]] spacegroup = 61 cell = [[6.9345, 0, 0], [0, 7.5964, 0], [0, 0, 7.8263]] ========================================= Step Time Energy fmax BFGS: 0 17:12:28 -31.699296 8.931488 BFGS: 1 17:12:28 -34.496394 3.025142 BFGS: 2 17:12:28 -35.353405 2.335692 BFGS: 3 17:12:28 -33.484343 8.111035 BFGS: 4 17:12:29 -35.792873 0.780848 BFGS: 5 17:12:29 -35.902171 0.928002 BFGS: 6 17:12:29 -36.198135 1.096106 BFGS: 7 17:12:30 -36.464012 1.242186 BFGS: 8 17:12:31 -36.707297 1.175303 BFGS: 9 17:12:32 -36.926024 1.010018 BFGS: 10 17:12:33 -37.119689 0.926708 BFGS: 11 17:12:33 -37.289790 0.852280 BFGS: 12 17:12:33 -37.438898 0.783582 BFGS: 13 17:12:33 -37.569957 0.723676 BFGS: 14 17:12:33 -37.685891 0.679444 BFGS: 15 17:12:33 -37.789378 0.642343 BFGS: 16 17:12:34 -37.882724 0.611772 BFGS: 17 17:12:34 -37.967823 0.586905 BFGS: 18 17:12:34 -38.046180 0.566814 BFGS: 19 17:12:34 -38.118960 0.550550 BFGS: 20 17:12:35 -38.187057 0.537226 BFGS: 21 17:12:36 -38.251161 0.526056 BFGS: 22 17:12:36 -38.311813 0.516391 BFGS: 23 17:12:36 -38.369444 0.507724 BFGS: 24 17:12:37 -38.424410 0.499684 BFGS: 25 17:12:37 -38.477009 0.492016 BFGS: 26 17:12:38 -38.527492 0.484554 BFGS: 27 17:12:38 -38.576074 0.477198 BFGS: 28 17:12:39 -38.622939 0.469892 BFGS: 29 17:12:39 -38.668246 0.462608 BFGS: 30 17:12:40 -38.712130 0.455333 BFGS: 31 17:12:41 -38.754708 0.448065 BFGS: 32 17:12:41 -38.796083 0.440808 BFGS: 33 17:12:42 -38.836340 0.433780 BFGS: 34 17:12:42 -38.875556 0.428695 BFGS: 35 17:12:43 -38.913797 0.423616 BFGS: 36 17:12:43 -38.951105 0.418557 BFGS: 37 17:12:44 -38.987521 0.413531 BFGS: 38 17:12:45 -39.023089 0.408550 BFGS: 39 17:12:45 -39.057849 0.403623 BFGS: 40 17:12:46 -39.091834 0.398759 BFGS: 41 17:12:47 -39.125076 0.393966 BFGS: 42 17:12:47 -39.157601 0.389252 BFGS: 43 17:12:47 -39.189433 0.384623 BFGS: 44 17:12:48 -39.220594 0.380085 BFGS: 45 17:12:48 -39.251103 0.375642 BFGS: 46 17:12:48 -39.280977 0.371299 BFGS: 47 17:12:49 -39.310233 0.367059 BFGS: 48 17:12:49 -39.338885 0.362924 BFGS: 49 17:12:50 -39.366946 0.358897 BFGS: 50 17:12:50 -39.394429 0.354978 BFGS: 51 17:12:50 -39.421346 0.351170 BFGS: 52 17:12:51 -39.447709 0.347471 BFGS: 53 17:12:51 -39.473527 0.343882 BFGS: 54 17:12:52 -39.498811 0.340402 BFGS: 55 17:12:52 -39.523572 0.337030 BFGS: 56 17:12:53 -39.547819 0.333764 BFGS: 57 17:12:53 -39.571562 0.330601 BFGS: 58 17:12:54 -39.594810 0.327541 BFGS: 59 17:12:54 -39.617572 0.324580 BFGS: 60 17:12:55 -39.639859 0.321715 BFGS: 61 17:12:56 -39.661680 0.318943 BFGS: 62 17:12:56 -39.683044 0.316262 BFGS: 63 17:12:56 -39.703960 0.313666 BFGS: 64 17:12:57 -39.724438 0.311154 BFGS: 65 17:12:57 -39.744488 0.308720 BFGS: 66 17:12:58 -39.764120 0.306361 BFGS: 67 17:12:58 -39.783342 0.304073 BFGS: 68 17:12:58 -39.802164 0.301852 BFGS: 69 17:12:59 -39.820597 0.299694 BFGS: 70 17:12:59 -39.838649 0.297595 BFGS: 71 17:12:59 -39.856330 0.295550 BFGS: 72 17:13:00 -39.873651 0.293559 BFGS: 73 17:13:00 -39.890619 0.291605 BFGS: 74 17:13:00 -39.907246 0.289717 BFGS: 75 17:13:01 -39.923540 0.287814 BFGS: 76 17:13:01 -39.939512 0.286077 BFGS: 77 17:13:01 -39.955163 0.284043 BFGS: 78 17:13:02 -39.970528 0.282886 BFGS: 79 17:13:02 -39.985546 0.279498 BFGS: 80 17:13:02 -40.000407 0.282220 BFGS: 81 17:13:03 -40.014636 0.269197 BFGS: 82 17:13:03 -40.029189 0.285026 BFGS: 83 17:13:03 -40.042858 0.271092 BFGS: 84 17:13:04 -40.056572 0.272783 BFGS: 85 17:13:04 -40.069924 0.268731 BFGS: 86 17:13:05 -40.083081 0.266958 BFGS: 87 17:13:05 -40.095992 0.264321 BFGS: 88 17:13:05 -40.108687 0.262166 BFGS: 89 17:13:05 -40.121165 0.259835 BFGS: 90 17:13:06 -40.133435 0.257681 BFGS: 91 17:13:06 -40.145503 0.255479 BFGS: 92 17:13:06 -40.157375 0.253375 BFGS: 93 17:13:07 -40.169058 0.251254 BFGS: 94 17:13:07 -40.180556 0.249199 BFGS: 95 17:13:07 -40.191876 0.247134 BFGS: 96 17:13:08 -40.203024 0.245118 BFGS: 97 17:13:08 -40.214003 0.243093 BFGS: 98 17:13:08 -40.224818 0.241105 BFGS: 99 17:13:08 -40.235475 0.239106 BFGS: 100 17:13:09 -40.245977 0.237137 BFGS: 101 17:13:09 -40.256329 0.235153 BFGS: 102 17:13:09 -40.266534 0.233196 BFGS: 103 17:13:10 -40.276596 0.231217 BFGS: 104 17:13:10 -40.286519 0.229264 BFGS: 105 17:13:10 -40.296306 0.227283 BFGS: 106 17:13:10 -40.305960 0.225330 BFGS: 107 17:13:11 -40.315483 0.223337 BFGS: 108 17:13:11 -40.324879 0.221385 BFGS: 109 17:13:12 -40.334150 0.219371 BFGS: 110 17:13:12 -40.343300 0.217421 BFGS: 111 17:13:12 -40.352328 0.215372 BFGS: 112 17:13:12 -40.361240 0.213439 BFGS: 113 17:13:12 -40.370034 0.211327 BFGS: 114 17:13:12 -40.378718 0.209450 BFGS: 115 17:13:13 -40.387285 0.207209 BFGS: 116 17:13:13 -40.395748 0.205490 BFGS: 117 17:13:13 -40.404092 0.202945 BFGS: 118 17:13:13 -40.412346 0.201676 BFGS: 119 17:13:13 -40.420467 0.198324 BFGS: 120 17:13:13 -40.428526 0.198346 BFGS: 121 17:13:13 -40.436410 0.192797 BFGS: 122 17:13:13 -40.444299 0.195863 BFGS: 123 17:13:13 -40.451930 0.186891 BFGS: 124 17:13:13 -40.459623 0.190833 BFGS: 125 17:13:13 -40.467072 0.183734 BFGS: 126 17:13:13 -40.474521 0.184237 BFGS: 127 17:13:13 -40.481810 0.179946 BFGS: 128 17:13:13 -40.489045 0.178641 BFGS: 129 17:13:13 -40.496159 0.175455 BFGS: 130 17:13:13 -40.503198 0.173520 BFGS: 131 17:13:13 -40.510132 0.170746 BFGS: 132 17:13:13 -40.516985 0.168589 BFGS: 133 17:13:14 -40.523740 0.165989 BFGS: 134 17:13:14 -40.530412 0.163754 BFGS: 135 17:13:14 -40.536989 0.161240 BFGS: 136 17:13:14 -40.543483 0.158981 BFGS: 137 17:13:14 -40.549885 0.156516 BFGS: 138 17:13:15 -40.556205 0.154261 BFGS: 139 17:13:15 -40.562434 0.151825 BFGS: 140 17:13:15 -40.568582 0.149588 BFGS: 141 17:13:15 -40.574641 0.147170 BFGS: 142 17:13:15 -40.580620 0.144963 BFGS: 143 17:13:16 -40.586511 0.142550 BFGS: 144 17:13:16 -40.592324 0.140387 BFGS: 145 17:13:16 -40.598048 0.137964 BFGS: 146 17:13:16 -40.603697 0.135865 BFGS: 147 17:13:16 -40.609256 0.133405 BFGS: 148 17:13:17 -40.614744 0.131409 BFGS: 149 17:13:17 -40.620140 0.128859 BFGS: 150 17:13:17 -40.625470 0.127042 BFGS: 151 17:13:17 -40.630703 0.124294 BFGS: 152 17:13:18 -40.635879 0.122812 BFGS: 153 17:13:18 -40.640948 0.119636 BFGS: 154 17:13:18 -40.645977 0.118816 BFGS: 155 17:13:18 -40.650876 0.114743 BFGS: 156 17:13:19 -40.655767 0.115148 BFGS: 157 17:13:19 -40.660490 0.109588 BFGS: 158 17:13:19 -40.665242 0.111295 BFGS: 159 17:13:19 -40.669803 0.104996 BFGS: 160 17:13:19 -40.674392 0.106206 BFGS: 161 17:13:20 -40.678820 0.101097 BFGS: 162 17:13:20 -40.683238 0.100873 BFGS: 163 17:13:20 -40.687537 0.097019 BFGS: 164 17:13:20 -40.691794 0.095915 BFGS: 165 17:13:20 -40.695958 0.092750 BFGS: 166 17:13:20 -40.700065 0.091253 BFGS: 167 17:13:21 -40.704093 0.088440 BFGS: 168 17:13:21 -40.708053 0.086789 BFGS: 169 17:13:21 -40.711944 0.084172 BFGS: 170 17:13:21 -40.715763 0.082470 BFGS: 171 17:13:21 -40.719518 0.079984 BFGS: 172 17:13:22 -40.723198 0.078270 BFGS: 173 17:13:22 -40.726817 0.075897 BFGS: 174 17:13:22 -40.730362 0.074186 BFGS: 175 17:13:22 -40.733846 0.071914 BFGS: 176 17:13:22 -40.737260 0.070223 BFGS: 177 17:13:23 -40.740610 0.068029 BFGS: 178 17:13:23 -40.743894 0.066388 BFGS: 179 17:13:23 -40.747114 0.064232 BFGS: 180 17:13:23 -40.750271 0.062686 BFGS: 181 17:13:23 -40.753361 0.061047 BFGS: 182 17:13:24 -40.756394 0.059835 BFGS: 183 17:13:24 -40.759355 0.058792 BFGS: 184 17:13:24 -40.762268 0.057507 BFGS: 185 17:13:24 -40.765100 0.056569 BFGS: 186 17:13:25 -40.767898 0.055193 BFGS: 187 17:13:25 -40.770599 0.054438 BFGS: 188 17:13:25 -40.773289 0.052981 BFGS: 189 17:13:25 -40.775853 0.052480 BFGS: 190 17:13:25 -40.778437 0.050900 BFGS: 191 17:13:26 -40.780873 0.050357 BFGS: 192 17:13:26 -40.783334 0.048583 BFGS: 193 17:13:26 -40.785668 0.047917 BFGS: 194 17:13:27 -40.787999 0.046340 BFGS: 195 17:13:27 -40.790235 0.045602 BFGS: 196 17:13:27 -40.792447 0.044223 BFGS: 197 17:13:27 -40.794584 0.043392 BFGS: 198 17:13:27 -40.796686 0.042126 BFGS: 199 17:13:28 -40.798724 0.041226 BFGS: 200 17:13:28 -40.800722 0.040023 BFGS: 201 17:13:28 -40.802662 0.040111 BFGS: 202 17:13:28 -40.804563 0.038568 BFGS: 203 17:13:28 -40.806408 0.039016 BFGS: 204 17:13:28 -40.808216 0.037250 BFGS: 205 17:13:29 -40.809970 0.037842 BFGS: 206 17:13:29 -40.811692 0.035702 BFGS: 207 17:13:29 -40.813357 0.036734 BFGS: 208 17:13:29 -40.815000 0.034011 BFGS: 209 17:13:29 -40.816580 0.037196 BFGS: 210 17:13:29 -40.818154 0.032394 BFGS: 211 17:13:30 -40.819650 0.038699 BFGS: 212 17:13:30 -40.821167 0.031610 BFGS: 213 17:13:30 -40.822578 0.040933 BFGS: 214 17:13:30 -40.824040 0.032279 BFGS: 215 17:13:30 -40.825391 0.040929 BFGS: 216 17:13:31 -40.826793 0.033005 BFGS: 217 17:13:31 -40.828117 0.040228 BFGS: 218 17:13:31 -40.829481 0.034476 BFGS: 219 17:13:31 -40.830800 0.040018 BFGS: 220 17:13:31 -40.832164 0.035596 BFGS: 221 17:13:31 -40.833507 0.039877 BFGS: 222 17:13:32 -40.834920 0.035336 BFGS: 223 17:13:32 -40.836336 0.040049 BFGS: 224 17:13:32 -40.837883 0.034339 BFGS: 225 17:13:32 -40.839454 0.042418 BFGS: 226 17:13:32 -40.841315 0.036699 BFGS: 227 17:13:32 -40.843192 0.055375 BFGS: 228 17:13:32 -40.845920 0.045168 BFGS: 229 17:13:33 -40.848645 0.131357 BFGS: 230 17:13:33 -40.852140 0.126002 BFGS: 231 17:13:33 -40.855275 0.062917 BFGS: 232 17:13:33 -40.857646 0.090491 BFGS: 233 17:13:33 -40.859642 0.079479 BFGS: 234 17:13:33 -40.861413 0.068755 BFGS: 235 17:13:34 -40.863022 0.065750 BFGS: 236 17:13:34 -40.864528 0.058021 BFGS: 237 17:13:34 -40.865922 0.050875 BFGS: 238 17:13:34 -40.867240 0.043636 BFGS: 239 17:13:34 -40.868498 0.037326 BFGS: 240 17:13:34 -40.869711 0.034697 BFGS: 241 17:13:35 -40.870886 0.032844 BFGS: 242 17:13:35 -40.872032 0.030928 BFGS: 243 17:13:35 -40.873151 0.029191 BFGS: 244 17:13:35 -40.874249 0.027320 BFGS: 245 17:13:35 -40.875327 0.029088 BFGS: 246 17:13:35 -40.876390 0.031282 BFGS: 247 17:13:35 -40.877433 0.032037 BFGS: 248 17:13:35 -40.878468 0.034405 BFGS: 249 17:13:35 -40.879481 0.033282 BFGS: 250 17:13:35 -40.880496 0.037158 BFGS: 251 17:13:35 -40.881474 0.032776 BFGS: 252 17:13:35 -40.882469 0.036901 BFGS: 253 17:13:35 -40.883426 0.033508 BFGS: 254 17:13:35 -40.884389 0.034727 BFGS: 255 17:13:35 -40.885330 0.033375 BFGS: 256 17:13:35 -40.886266 0.033319 BFGS: 257 17:13:36 -40.887187 0.032553 BFGS: 258 17:13:36 -40.888097 0.032180 BFGS: 259 17:13:36 -40.888994 0.031683 BFGS: 260 17:13:36 -40.889879 0.031406 BFGS: 261 17:13:36 -40.890749 0.031254 BFGS: 262 17:13:36 -40.891605 0.032221 BFGS: 263 17:13:36 -40.892445 0.035080 BFGS: 264 17:13:36 -40.893268 0.037951 BFGS: 265 17:13:36 -40.894074 0.040861 BFGS: 266 17:13:36 -40.894861 0.043734 BFGS: 267 17:13:36 -40.895629 0.046562 BFGS: 268 17:13:36 -40.896375 0.049288 BFGS: 269 17:13:36 -40.897099 0.051885 BFGS: 270 17:13:36 -40.897800 0.054299 BFGS: 271 17:13:36 -40.898475 0.056487 BFGS: 272 17:13:36 -40.899124 0.058392 BFGS: 273 17:13:37 -40.899745 0.059958 BFGS: 274 17:13:37 -40.900337 0.061116 BFGS: 275 17:13:37 -40.900899 0.061799 BFGS: 276 17:13:37 -40.901430 0.061925 BFGS: 277 17:13:37 -40.901929 0.061414 BFGS: 278 17:13:37 -40.902397 0.060178 BFGS: 279 17:13:37 -40.902834 0.058918 BFGS: 280 17:13:37 -40.903241 0.058298 BFGS: 281 17:13:37 -40.903621 0.056746 BFGS: 282 17:13:37 -40.903979 0.054155 BFGS: 283 17:13:37 -40.904321 0.050475 BFGS: 284 17:13:38 -40.904655 0.045747 BFGS: 285 17:13:38 -40.904993 0.045078 BFGS: 286 17:13:38 -40.905345 0.044691 BFGS: 287 17:13:38 -40.905723 0.043747 BFGS: 288 17:13:39 -40.906137 0.042342 BFGS: 289 17:13:39 -40.906593 0.040595 BFGS: 290 17:13:39 -40.907098 0.038648 BFGS: 291 17:13:39 -40.907656 0.037326 BFGS: 292 17:13:39 -40.908268 0.044739 BFGS: 293 17:13:40 -40.908936 0.052222 BFGS: 294 17:13:40 -40.909662 0.059710 BFGS: 295 17:13:40 -40.910445 0.067200 BFGS: 296 17:13:40 -40.911287 0.074715 BFGS: 297 17:13:41 -40.912187 0.082296 BFGS: 298 17:13:41 -40.913146 0.089994 BFGS: 299 17:13:41 -40.914163 0.097867 BFGS: 300 17:13:41 -40.915240 0.105978 BFGS: 301 17:13:42 -40.916378 0.117093 BFGS: 302 17:13:42 -40.917578 0.128871 BFGS: 303 17:13:42 -40.918841 0.141311 BFGS: 304 17:13:42 -40.920171 0.154523 BFGS: 305 17:13:43 -40.921574 0.168645 BFGS: 306 17:13:43 -40.923056 0.183860 BFGS: 307 17:13:43 -40.924630 0.200420 BFGS: 308 17:13:43 -40.926317 0.218701 BFGS: 309 17:13:43 -40.928156 0.239310 BFGS: 310 17:13:44 -40.930228 0.263408 BFGS: 311 17:13:44 -40.932665 0.292935 BFGS: 312 17:13:44 -40.935731 0.329943 BFGS: 313 17:13:44 -40.939366 0.387957 BFGS: 314 17:13:45 -40.942867 0.367888 BFGS: 315 17:13:45 -40.944690 0.391147 BFGS: 316 17:13:45 -40.947048 0.372842 BFGS: 317 17:13:45 -40.949127 0.360270 BFGS: 318 17:13:45 -40.951137 0.344513 BFGS: 319 17:13:45 -40.953066 0.325740 BFGS: 320 17:13:45 -40.954906 0.305100 BFGS: 321 17:13:45 -40.956653 0.282740 BFGS: 322 17:13:46 -40.958305 0.259276 BFGS: 323 17:13:46 -40.959861 0.235045 BFGS: 324 17:13:46 -40.961320 0.210441 BFGS: 325 17:13:46 -40.962683 0.185761 BFGS: 326 17:13:47 -40.963948 0.161255 BFGS: 327 17:13:47 -40.965115 0.137140 BFGS: 328 17:13:47 -40.966184 0.113583 BFGS: 329 17:13:47 -40.967153 0.090765 BFGS: 330 17:13:47 -40.968019 0.070956 BFGS: 331 17:13:48 -40.968781 0.056417 BFGS: 332 17:13:48 -40.969436 0.043913 BFGS: 333 17:13:48 -40.969982 0.034784 BFGS: 334 17:13:48 -40.970419 0.030914 BFGS: 335 17:13:48 -40.970746 0.032546 BFGS: 336 17:13:48 -40.970970 0.040199 BFGS: 337 17:13:49 -40.971113 0.047357 BFGS: 338 17:13:49 -40.971218 0.045212 BFGS: 339 17:13:49 -40.971709 0.042158 BFGS: 340 17:13:49 -40.972599 0.047352 BFGS: 341 17:13:50 -40.974321 0.106634 BFGS: 342 17:13:50 -40.975294 0.088698 BFGS: 343 17:13:50 -40.976135 0.094337 BFGS: 344 17:13:50 -40.976976 0.074875 BFGS: 345 17:13:50 -40.977790 0.088698 BFGS: 346 17:13:51 -40.978594 0.072525 BFGS: 347 17:13:51 -40.979386 0.084141 BFGS: 348 17:13:51 -40.980183 0.065062 BFGS: 349 17:13:51 -40.980968 0.085391 BFGS: 350 17:13:51 -40.981814 0.041664 BFGS: 351 17:13:51 -40.982568 0.146041 BFGS: 352 17:13:51 -40.983832 0.044617 BFGS: 353 17:13:51 -40.984900 0.101792 BFGS: 354 17:13:52 -40.985613 0.069291 BFGS: 355 17:13:52 -40.986173 0.050377 BFGS: 356 17:13:52 -40.986598 0.023877 BFGS: 357 17:13:52 -40.986895 0.045184 BFGS: 358 17:13:52 -40.987057 0.094515 BFGS: 359 17:13:53 -40.987299 0.020743 BFGS: 360 17:13:53 -40.987518 0.022147 BFGS: 361 17:13:53 -40.987845 0.025258 BFGS: 362 17:13:53 -40.988148 0.031797 BFGS: 363 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0.014858 BFGS: 695 17:14:41 -41.080871 0.005979 BFGS: 696 17:14:41 -41.080925 0.018708 BFGS: 697 17:14:41 -41.080981 0.018569 BFGS: 698 17:14:41 -41.081039 0.018260 BFGS: 699 17:14:41 -41.081094 0.015274 BFGS: 700 17:14:41 -41.081148 0.014363 BFGS: 701 17:14:42 -41.081201 0.009665 BFGS: 702 17:14:42 -41.081250 0.013437 BFGS: 703 17:14:42 -41.081303 0.004640 BFGS: 704 17:14:42 -41.081331 0.021629 BFGS: 705 17:14:42 -41.081379 0.025244 BFGS: 706 17:14:43 -41.081420 0.016195 BFGS: 707 17:14:43 -41.081420 0.036080 BFGS: 708 17:14:43 -41.081444 0.015508 BFGS: 709 17:14:43 -41.081453 0.008318 BFGS: 710 17:14:43 -41.081455 0.016355 BFGS: 711 17:14:44 -41.081462 0.005654 BFGS: 712 17:14:44 -41.081465 0.007480 BFGS: 713 17:14:44 -41.081470 0.005259 BFGS: 714 17:14:44 -41.081474 0.011732 BFGS: 715 17:14:44 -41.081481 0.014099 BFGS: 716 17:14:44 -41.081495 0.012631 BFGS: 717 17:14:44 -41.081524 0.003570 BFGS: 718 17:14:45 -41.081578 0.023496 BFGS: 719 17:14:45 -41.081534 0.072235 BFGS: 720 17:14:45 -41.081673 0.044879 BFGS: 721 17:14:45 -41.081789 0.012501 BFGS: 722 17:14:45 -41.081869 0.021329 BFGS: 723 17:14:46 -41.081928 0.039386 BFGS: 724 17:14:46 -41.081991 0.036262 BFGS: 725 17:14:46 -41.082070 0.027631 BFGS: 726 17:14:46 -41.082118 0.008257 BFGS: 727 17:14:46 -41.082098 0.056032 BFGS: 728 17:14:46 -41.082144 0.004201 BFGS: 729 17:14:47 -41.082150 0.003552 BFGS: 730 17:14:47 -41.082156 0.013415 BFGS: 731 17:14:47 -41.082159 0.007171 BFGS: 732 17:14:47 -41.082164 0.008096 BFGS: 733 17:14:47 -41.082169 0.011384 BFGS: 734 17:14:48 -41.082179 0.010683 BFGS: 735 17:14:48 -41.082192 0.005645 BFGS: 736 17:14:48 -41.082204 0.013683 BFGS: 737 17:14:48 -41.082221 0.017549 BFGS: 738 17:14:49 -41.082248 0.018918 BFGS: 739 17:14:49 -41.082268 0.017061 BFGS: 740 17:14:49 -41.082283 0.010153 BFGS: 741 17:14:49 -41.082290 0.020521 BFGS: 742 17:14:50 -41.082298 0.005608 BFGS: 743 17:14:50 -41.082301 0.002329 BFGS: 744 17:14:50 -41.082302 0.003108 BFGS: 745 17:14:50 -41.082302 0.001055 BFGS: 746 17:14:50 -41.082303 0.000456 BFGS: 747 17:14:51 -41.082303 0.000254 BFGS: 748 17:14:51 -41.082303 0.000183 BFGS: 749 17:14:51 -41.082303 0.000225 BFGS: 750 17:14:51 -41.082303 0.000260 BFGS: 751 17:14:51 -41.082303 0.000318 BFGS: 752 17:14:51 -41.082303 0.000390 BFGS: 753 17:14:51 -41.082303 0.000479 BFGS: 754 17:14:52 -41.082303 0.000564 BFGS: 755 17:14:52 -41.082303 0.000595 BFGS: 756 17:14:52 -41.082303 0.000492 BFGS: 757 17:14:52 -41.082303 0.000247 BFGS: 758 17:14:52 -41.082303 0.000075 BFGS: 759 17:14:52 -41.082303 0.000036 BFGS: 760 17:14:53 -41.082303 0.000018 BFGS: 761 17:14:53 -41.082303 0.000003 BFGS: 762 17:14:53 -41.082303 0.000000 BFGS: 763 17:14:53 -41.082303 0.000000 BFGS: 764 17:14:54 -41.082303 0.000000 BFGS: 765 17:14:54 -41.082303 0.000000 Minimization converged after 765 steps. Maximum force component: 3.1026037846625565e-09 eV/Angstrom Maximum stress component: 4.83615927765195e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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 = [[0.65273852 0.54103276 0.78291386] [0.84726148 0.45896724 0.28291386] [0.34726148 0.04103276 0.71708614] [0.15273852 0.95896724 0.21708614] [0.34726148 0.45896724 0.21708614] [0.15273852 0.54103276 0.71708614] [0.65273852 0.95896724 0.28291386] [0.84726148 0.04103276 0.78291386] [0.67964085 0.63294596 0.88385495] [0.82035915 0.36705404 0.38385495] [0.32035915 0.13294596 0.61614505] [0.17964085 0.86705404 0.11614505] [0.32035915 0.36705404 0.11614505] [0.17964085 0.63294596 0.61614505] [0.67964085 0.86705404 0.38385495] [0.82035915 0.13294596 0.88385495] [0.57429435 0.72326894 0.89728606] [0.92570565 0.27673106 0.39728606] [0.42570565 0.22326894 0.60271394] [0.07429435 0.77673106 0.10271394] [0.42570565 0.27673106 0.10271394] [0.07429435 0.72326894 0.60271394] [0.57429435 0.77673106 0.39728606] [0.92570565 0.22326894 0.89728606]] cellpar = Cell([[8.82987348952317, 2.7252584596208033e-35, 0.0], [-7.430632678398272e-35, 10.455990191138328, 0.0], [0.0, 0.0, 8.812436702610798]]) forces = [[ 4.51720050e-10 2.44442346e-09 2.13267861e-09] [-4.51720050e-10 -2.44442346e-09 2.13267861e-09] [-4.51720050e-10 2.44442346e-09 -2.13267861e-09] [ 4.51720050e-10 -2.44442346e-09 -2.13267861e-09] [-4.51720050e-10 -2.44442346e-09 -2.13267861e-09] [ 4.51720050e-10 2.44442346e-09 -2.13267861e-09] [ 4.51720050e-10 -2.44442346e-09 2.13267861e-09] [-4.51720050e-10 2.44442346e-09 2.13267861e-09] [-3.10260378e-09 4.52572693e-10 -1.63359084e-09] [ 3.10260378e-09 -4.52572693e-10 -1.63359084e-09] [ 3.10260378e-09 4.52572693e-10 1.63359084e-09] [-3.10260378e-09 -4.52572693e-10 1.63359084e-09] [ 3.10260378e-09 -4.52572693e-10 1.63359084e-09] [-3.10260378e-09 4.52572693e-10 1.63359084e-09] [-3.10260378e-09 -4.52572693e-10 -1.63359084e-09] [ 3.10260378e-09 4.52572693e-10 -1.63359084e-09] [ 2.68263962e-09 -2.86148954e-09 -4.66876171e-10] [-2.68263962e-09 2.86148954e-09 -4.66876171e-10] [-2.68263962e-09 -2.86148954e-09 4.66876171e-10] [ 2.68263962e-09 2.86148954e-09 4.66876171e-10] [-2.68263962e-09 2.86148954e-09 4.66876171e-10] [ 2.68263962e-09 -2.86148954e-09 4.66876171e-10] [ 2.68263962e-09 2.86148954e-09 -4.66876171e-10] [-2.68263962e-09 -2.86148954e-09 -4.66876171e-10]] stress = [ 2.30286546e-11 4.83615928e-11 1.88162640e-11 0.00000000e+00 0.00000000e+00 -3.41775381e-32] energy per atom = -1.6031200364828733 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0