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_KeithFantauzziJacob_2010_AuO__SM_974345878378_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 14:52:48 -31.699296 8.931488 BFGS: 1 14:52:48 -34.496394 3.025142 BFGS: 2 14:52:48 -35.353405 2.335692 BFGS: 3 14:52:49 -33.484343 8.111035 BFGS: 4 14:52:49 -35.792873 0.780848 BFGS: 5 14:52:49 -35.902171 0.928002 BFGS: 6 14:52:50 -36.198135 1.096106 BFGS: 7 14:52:50 -36.464012 1.242186 BFGS: 8 14:52:51 -36.707297 1.175303 BFGS: 9 14:52:51 -36.926024 1.010018 BFGS: 10 14:52:51 -37.119689 0.926708 BFGS: 11 14:52:52 -37.289790 0.852280 BFGS: 12 14:52:52 -37.438898 0.783582 BFGS: 13 14:52:53 -37.569957 0.723676 BFGS: 14 14:52:53 -37.685891 0.679444 BFGS: 15 14:52:54 -37.789378 0.642343 BFGS: 16 14:52:54 -37.882724 0.611772 BFGS: 17 14:52:55 -37.967823 0.586905 BFGS: 18 14:52:55 -38.046180 0.566814 BFGS: 19 14:52:56 -38.118960 0.550550 BFGS: 20 14:52:56 -38.187057 0.537226 BFGS: 21 14:52:57 -38.251161 0.526056 BFGS: 22 14:52:57 -38.311813 0.516391 BFGS: 23 14:52:57 -38.369444 0.507724 BFGS: 24 14:52:58 -38.424410 0.499684 BFGS: 25 14:52:58 -38.477009 0.492016 BFGS: 26 14:52:59 -38.527492 0.484554 BFGS: 27 14:52:59 -38.576074 0.477198 BFGS: 28 14:52:59 -38.622939 0.469892 BFGS: 29 14:53:00 -38.668246 0.462608 BFGS: 30 14:53:00 -38.712130 0.455333 BFGS: 31 14:53:01 -38.754708 0.448065 BFGS: 32 14:53:01 -38.796083 0.440808 BFGS: 33 14:53:01 -38.836340 0.433780 BFGS: 34 14:53:02 -38.875556 0.428695 BFGS: 35 14:53:02 -38.913797 0.423616 BFGS: 36 14:53:03 -38.951105 0.418557 BFGS: 37 14:53:03 -38.987521 0.413531 BFGS: 38 14:53:03 -39.023089 0.408550 BFGS: 39 14:53:04 -39.057849 0.403623 BFGS: 40 14:53:04 -39.091834 0.398759 BFGS: 41 14:53:05 -39.125076 0.393966 BFGS: 42 14:53:05 -39.157601 0.389252 BFGS: 43 14:53:05 -39.189433 0.384623 BFGS: 44 14:53:06 -39.220594 0.380085 BFGS: 45 14:53:06 -39.251103 0.375642 BFGS: 46 14:53:06 -39.280977 0.371299 BFGS: 47 14:53:07 -39.310233 0.367059 BFGS: 48 14:53:07 -39.338885 0.362924 BFGS: 49 14:53:08 -39.366946 0.358897 BFGS: 50 14:53:08 -39.394429 0.354978 BFGS: 51 14:53:08 -39.421346 0.351170 BFGS: 52 14:53:09 -39.447709 0.347471 BFGS: 53 14:53:09 -39.473527 0.343882 BFGS: 54 14:53:09 -39.498811 0.340402 BFGS: 55 14:53:10 -39.523572 0.337030 BFGS: 56 14:53:10 -39.547819 0.333764 BFGS: 57 14:53:11 -39.571562 0.330601 BFGS: 58 14:53:11 -39.594810 0.327541 BFGS: 59 14:53:11 -39.617572 0.324580 BFGS: 60 14:53:12 -39.639859 0.321715 BFGS: 61 14:53:12 -39.661680 0.318943 BFGS: 62 14:53:13 -39.683044 0.316262 BFGS: 63 14:53:13 -39.703960 0.313666 BFGS: 64 14:53:13 -39.724438 0.311154 BFGS: 65 14:53:14 -39.744488 0.308720 BFGS: 66 14:53:14 -39.764120 0.306361 BFGS: 67 14:53:15 -39.783342 0.304073 BFGS: 68 14:53:15 -39.802164 0.301852 BFGS: 69 14:53:15 -39.820597 0.299694 BFGS: 70 14:53:16 -39.838649 0.297595 BFGS: 71 14:53:16 -39.856330 0.295550 BFGS: 72 14:53:16 -39.873651 0.293559 BFGS: 73 14:53:17 -39.890619 0.291605 BFGS: 74 14:53:17 -39.907246 0.289717 BFGS: 75 14:53:17 -39.923540 0.287814 BFGS: 76 14:53:18 -39.939512 0.286077 BFGS: 77 14:53:18 -39.955163 0.284043 BFGS: 78 14:53:18 -39.970528 0.282887 BFGS: 79 14:53:19 -39.985545 0.279497 BFGS: 80 14:53:19 -40.000407 0.282224 BFGS: 81 14:53:19 -40.014635 0.269190 BFGS: 82 14:53:20 -40.029188 0.285016 BFGS: 83 14:53:20 -40.042858 0.271094 BFGS: 84 14:53:20 -40.056572 0.272781 BFGS: 85 14:53:21 -40.069924 0.268731 BFGS: 86 14:53:21 -40.083081 0.266957 BFGS: 87 14:53:21 -40.095992 0.264320 BFGS: 88 14:53:22 -40.108687 0.262165 BFGS: 89 14:53:22 -40.121165 0.259834 BFGS: 90 14:53:22 -40.133435 0.257681 BFGS: 91 14:53:23 -40.145503 0.255479 BFGS: 92 14:53:23 -40.157375 0.253375 BFGS: 93 14:53:24 -40.169057 0.251254 BFGS: 94 14:53:24 -40.180556 0.249199 BFGS: 95 14:53:24 -40.191876 0.247134 BFGS: 96 14:53:25 -40.203024 0.245118 BFGS: 97 14:53:25 -40.214003 0.243093 BFGS: 98 14:53:25 -40.224818 0.241105 BFGS: 99 14:53:26 -40.235475 0.239106 BFGS: 100 14:53:26 -40.245977 0.237138 BFGS: 101 14:53:26 -40.256329 0.235154 BFGS: 102 14:53:26 -40.266534 0.233196 BFGS: 103 14:53:27 -40.276596 0.231217 BFGS: 104 14:53:27 -40.286519 0.229265 BFGS: 105 14:53:28 -40.296306 0.227283 BFGS: 106 14:53:28 -40.305960 0.225331 BFGS: 107 14:53:28 -40.315483 0.223338 BFGS: 108 14:53:28 -40.324879 0.221385 BFGS: 109 14:53:29 -40.334150 0.219371 BFGS: 110 14:53:29 -40.343300 0.217421 BFGS: 111 14:53:29 -40.352328 0.215372 BFGS: 112 14:53:30 -40.361240 0.213440 BFGS: 113 14:53:30 -40.370034 0.211328 BFGS: 114 14:53:30 -40.378718 0.209450 BFGS: 115 14:53:31 -40.387285 0.207209 BFGS: 116 14:53:31 -40.395748 0.205490 BFGS: 117 14:53:31 -40.404092 0.202945 BFGS: 118 14:53:32 -40.412346 0.201677 BFGS: 119 14:53:32 -40.420467 0.198323 BFGS: 120 14:53:32 -40.428526 0.198348 BFGS: 121 14:53:32 -40.436410 0.192795 BFGS: 122 14:53:33 -40.444299 0.195865 BFGS: 123 14:53:33 -40.451930 0.186891 BFGS: 124 14:53:33 -40.459623 0.190830 BFGS: 125 14:53:34 -40.467072 0.183736 BFGS: 126 14:53:34 -40.474521 0.184235 BFGS: 127 14:53:34 -40.481810 0.179946 BFGS: 128 14:53:35 -40.489045 0.178640 BFGS: 129 14:53:35 -40.496159 0.175455 BFGS: 130 14:53:35 -40.503198 0.173520 BFGS: 131 14:53:36 -40.510132 0.170745 BFGS: 132 14:53:36 -40.516985 0.168589 BFGS: 133 14:53:36 -40.523740 0.165989 BFGS: 134 14:53:37 -40.530412 0.163753 BFGS: 135 14:53:37 -40.536989 0.161239 BFGS: 136 14:53:37 -40.543483 0.158981 BFGS: 137 14:53:37 -40.549885 0.156516 BFGS: 138 14:53:38 -40.556205 0.154261 BFGS: 139 14:53:38 -40.562434 0.151825 BFGS: 140 14:53:38 -40.568583 0.149588 BFGS: 141 14:53:38 -40.574641 0.147170 BFGS: 142 14:53:39 -40.580621 0.144963 BFGS: 143 14:53:39 -40.586511 0.142550 BFGS: 144 14:53:39 -40.592324 0.140387 BFGS: 145 14:53:40 -40.598048 0.137964 BFGS: 146 14:53:40 -40.603697 0.135865 BFGS: 147 14:53:40 -40.609256 0.133405 BFGS: 148 14:53:40 -40.614744 0.131410 BFGS: 149 14:53:41 -40.620140 0.128859 BFGS: 150 14:53:41 -40.625470 0.127042 BFGS: 151 14:53:41 -40.630703 0.124294 BFGS: 152 14:53:42 -40.635879 0.122812 BFGS: 153 14:53:42 -40.640948 0.119636 BFGS: 154 14:53:42 -40.645977 0.118817 BFGS: 155 14:53:43 -40.650876 0.114742 BFGS: 156 14:53:43 -40.655767 0.115150 BFGS: 157 14:53:43 -40.660490 0.109587 BFGS: 158 14:53:44 -40.665243 0.111295 BFGS: 159 14:53:44 -40.669803 0.104997 BFGS: 160 14:53:44 -40.674392 0.106205 BFGS: 161 14:53:45 -40.678820 0.101098 BFGS: 162 14:53:45 -40.683238 0.100872 BFGS: 163 14:53:45 -40.687537 0.097019 BFGS: 164 14:53:46 -40.691794 0.095914 BFGS: 165 14:53:46 -40.695959 0.092750 BFGS: 166 14:53:46 -40.700065 0.091253 BFGS: 167 14:53:46 -40.704093 0.088440 BFGS: 168 14:53:47 -40.708053 0.086789 BFGS: 169 14:53:47 -40.711944 0.084172 BFGS: 170 14:53:47 -40.715763 0.082470 BFGS: 171 14:53:48 -40.719518 0.079984 BFGS: 172 14:53:48 -40.723198 0.078270 BFGS: 173 14:53:48 -40.726817 0.075897 BFGS: 174 14:53:49 -40.730362 0.074186 BFGS: 175 14:53:49 -40.733846 0.071914 BFGS: 176 14:53:49 -40.737260 0.070223 BFGS: 177 14:53:50 -40.740610 0.068029 BFGS: 178 14:53:50 -40.743894 0.066388 BFGS: 179 14:53:50 -40.747114 0.064232 BFGS: 180 14:53:51 -40.750271 0.062686 BFGS: 181 14:53:51 -40.753361 0.061047 BFGS: 182 14:53:51 -40.756394 0.059835 BFGS: 183 14:53:52 -40.759355 0.058792 BFGS: 184 14:53:52 -40.762268 0.057507 BFGS: 185 14:53:52 -40.765100 0.056569 BFGS: 186 14:53:52 -40.767898 0.055193 BFGS: 187 14:53:53 -40.770599 0.054438 BFGS: 188 14:53:53 -40.773289 0.052981 BFGS: 189 14:53:53 -40.775853 0.052481 BFGS: 190 14:53:53 -40.778437 0.050900 BFGS: 191 14:53:54 -40.780873 0.050357 BFGS: 192 14:53:54 -40.783334 0.048583 BFGS: 193 14:53:54 -40.785668 0.047917 BFGS: 194 14:53:54 -40.787999 0.046340 BFGS: 195 14:53:55 -40.790235 0.045602 BFGS: 196 14:53:55 -40.792447 0.044223 BFGS: 197 14:53:55 -40.794584 0.043392 BFGS: 198 14:53:56 -40.796686 0.042126 BFGS: 199 14:53:56 -40.798724 0.041226 BFGS: 200 14:53:56 -40.800722 0.040023 BFGS: 201 14:53:56 -40.802662 0.040110 BFGS: 202 14:53:56 -40.804563 0.038569 BFGS: 203 14:53:57 -40.806408 0.039016 BFGS: 204 14:53:57 -40.808216 0.037250 BFGS: 205 14:53:57 -40.809970 0.037842 BFGS: 206 14:53:57 -40.811692 0.035702 BFGS: 207 14:53:58 -40.813357 0.036734 BFGS: 208 14:53:58 -40.815000 0.034011 BFGS: 209 14:53:58 -40.816580 0.037196 BFGS: 210 14:53:58 -40.818154 0.032394 BFGS: 211 14:53:58 -40.819650 0.038698 BFGS: 212 14:53:59 -40.821167 0.031610 BFGS: 213 14:53:59 -40.822578 0.040933 BFGS: 214 14:53:59 -40.824040 0.032279 BFGS: 215 14:53:59 -40.825391 0.040929 BFGS: 216 14:53:59 -40.826793 0.033005 BFGS: 217 14:54:00 -40.828117 0.040228 BFGS: 218 14:54:00 -40.829481 0.034476 BFGS: 219 14:54:00 -40.830800 0.040018 BFGS: 220 14:54:00 -40.832164 0.035596 BFGS: 221 14:54:00 -40.833507 0.039877 BFGS: 222 14:54:00 -40.834920 0.035336 BFGS: 223 14:54:01 -40.836336 0.040048 BFGS: 224 14:54:01 -40.837883 0.034339 BFGS: 225 14:54:01 -40.839454 0.042418 BFGS: 226 14:54:01 -40.841315 0.036698 BFGS: 227 14:54:01 -40.843192 0.055374 BFGS: 228 14:54:01 -40.845920 0.045166 BFGS: 229 14:54:02 -40.848645 0.131359 BFGS: 230 14:54:02 -40.852140 0.126004 BFGS: 231 14:54:02 -40.855275 0.062916 BFGS: 232 14:54:02 -40.857646 0.090500 BFGS: 233 14:54:02 -40.859642 0.079469 BFGS: 234 14:54:03 -40.861413 0.068762 BFGS: 235 14:54:03 -40.863022 0.065749 BFGS: 236 14:54:03 -40.864528 0.058020 BFGS: 237 14:54:03 -40.865922 0.050872 BFGS: 238 14:54:03 -40.867240 0.043633 BFGS: 239 14:54:04 -40.868498 0.037322 BFGS: 240 14:54:04 -40.869711 0.034696 BFGS: 241 14:54:04 -40.870886 0.032843 BFGS: 242 14:54:04 -40.872032 0.030928 BFGS: 243 14:54:04 -40.873151 0.029190 BFGS: 244 14:54:05 -40.874249 0.027320 BFGS: 245 14:54:05 -40.875327 0.029092 BFGS: 246 14:54:05 -40.876390 0.031286 BFGS: 247 14:54:05 -40.877433 0.032040 BFGS: 248 14:54:05 -40.878468 0.034410 BFGS: 249 14:54:06 -40.879481 0.033283 BFGS: 250 14:54:06 -40.880496 0.037164 BFGS: 251 14:54:06 -40.881474 0.032778 BFGS: 252 14:54:06 -40.882469 0.036900 BFGS: 253 14:54:06 -40.883426 0.033511 BFGS: 254 14:54:07 -40.884389 0.034728 BFGS: 255 14:54:07 -40.885330 0.033377 BFGS: 256 14:54:07 -40.886266 0.033320 BFGS: 257 14:54:07 -40.887187 0.032555 BFGS: 258 14:54:08 -40.888097 0.032181 BFGS: 259 14:54:08 -40.888994 0.031684 BFGS: 260 14:54:08 -40.889879 0.031406 BFGS: 261 14:54:08 -40.890749 0.031254 BFGS: 262 14:54:08 -40.891605 0.032218 BFGS: 263 14:54:09 -40.892445 0.035077 BFGS: 264 14:54:09 -40.893268 0.037948 BFGS: 265 14:54:09 -40.894074 0.040858 BFGS: 266 14:54:09 -40.894861 0.043731 BFGS: 267 14:54:10 -40.895629 0.046559 BFGS: 268 14:54:10 -40.896375 0.049285 BFGS: 269 14:54:10 -40.897099 0.051882 BFGS: 270 14:54:10 -40.897799 0.054296 BFGS: 271 14:54:10 -40.898475 0.056485 BFGS: 272 14:54:11 -40.899124 0.058390 BFGS: 273 14:54:11 -40.899745 0.059956 BFGS: 274 14:54:11 -40.900337 0.061114 BFGS: 275 14:54:11 -40.900899 0.061797 BFGS: 276 14:54:11 -40.901430 0.061924 BFGS: 277 14:54:12 -40.901929 0.061413 BFGS: 278 14:54:12 -40.902397 0.060177 BFGS: 279 14:54:12 -40.902834 0.058917 BFGS: 280 14:54:12 -40.903241 0.058297 BFGS: 281 14:54:13 -40.903621 0.056745 BFGS: 282 14:54:13 -40.903979 0.054154 BFGS: 283 14:54:13 -40.904321 0.050475 BFGS: 284 14:54:13 -40.904655 0.045747 BFGS: 285 14:54:13 -40.904993 0.045078 BFGS: 286 14:54:14 -40.905345 0.044690 BFGS: 287 14:54:14 -40.905723 0.043747 BFGS: 288 14:54:14 -40.906137 0.042342 BFGS: 289 14:54:14 -40.906593 0.040595 BFGS: 290 14:54:14 -40.907098 0.038648 BFGS: 291 14:54:15 -40.907655 0.037326 BFGS: 292 14:54:15 -40.908268 0.044738 BFGS: 293 14:54:15 -40.908936 0.052221 BFGS: 294 14:54:15 -40.909662 0.059710 BFGS: 295 14:54:16 -40.910445 0.067199 BFGS: 296 14:54:16 -40.911287 0.074714 BFGS: 297 14:54:16 -40.912187 0.082295 BFGS: 298 14:54:16 -40.913146 0.089993 BFGS: 299 14:54:16 -40.914163 0.097866 BFGS: 300 14:54:17 -40.915240 0.105977 BFGS: 301 14:54:17 -40.916378 0.117091 BFGS: 302 14:54:17 -40.917578 0.128869 BFGS: 303 14:54:17 -40.918841 0.141310 BFGS: 304 14:54:18 -40.920171 0.154521 BFGS: 305 14:54:18 -40.921574 0.168643 BFGS: 306 14:54:18 -40.923056 0.183858 BFGS: 307 14:54:18 -40.924630 0.200417 BFGS: 308 14:54:18 -40.926317 0.218698 BFGS: 309 14:54:19 -40.928156 0.239307 BFGS: 310 14:54:19 -40.930229 0.263404 BFGS: 311 14:54:19 -40.932665 0.292931 BFGS: 312 14:54:19 -40.935731 0.329939 BFGS: 313 14:54:19 -40.939366 0.387952 BFGS: 314 14:54:20 -40.942868 0.367900 BFGS: 315 14:54:20 -40.944691 0.391160 BFGS: 316 14:54:20 -40.947048 0.372849 BFGS: 317 14:54:20 -40.949128 0.360275 BFGS: 318 14:54:20 -40.951138 0.344515 BFGS: 319 14:54:21 -40.953066 0.325740 BFGS: 320 14:54:21 -40.954906 0.305097 BFGS: 321 14:54:21 -40.956653 0.282735 BFGS: 322 14:54:21 -40.958305 0.259269 BFGS: 323 14:54:21 -40.959861 0.235035 BFGS: 324 14:54:22 -40.961320 0.210431 BFGS: 325 14:54:22 -40.962683 0.185749 BFGS: 326 14:54:22 -40.963948 0.161243 BFGS: 327 14:54:22 -40.965116 0.137128 BFGS: 328 14:54:22 -40.966184 0.113572 BFGS: 329 14:54:23 -40.967153 0.090754 BFGS: 330 14:54:23 -40.968019 0.070953 BFGS: 331 14:54:23 -40.968781 0.056413 BFGS: 332 14:54:23 -40.969436 0.043910 BFGS: 333 14:54:23 -40.969982 0.034781 BFGS: 334 14:54:24 -40.970419 0.030911 BFGS: 335 14:54:24 -40.970746 0.032544 BFGS: 336 14:54:24 -40.970970 0.040195 BFGS: 337 14:54:24 -40.971113 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0.015111 BFGS: 695 14:55:37 -41.081678 0.020276 BFGS: 696 14:55:37 -41.081739 0.016827 BFGS: 697 14:55:37 -41.081771 0.004160 BFGS: 698 14:55:38 -41.081766 0.032587 BFGS: 699 14:55:38 -41.081787 0.003264 BFGS: 700 14:55:38 -41.081791 0.003723 BFGS: 701 14:55:38 -41.081802 0.008050 BFGS: 702 14:55:38 -41.081811 0.004738 BFGS: 703 14:55:39 -41.081830 0.006447 BFGS: 704 14:55:39 -41.081847 0.015563 BFGS: 705 14:55:39 -41.081728 0.075834 BFGS: 706 14:55:39 -41.081853 0.011982 BFGS: 707 14:55:39 -41.081857 0.010948 BFGS: 708 14:55:40 -41.081812 0.053959 BFGS: 709 14:55:40 -41.081866 0.012761 BFGS: 710 14:55:40 -41.081872 0.010742 BFGS: 711 14:55:40 -41.081802 0.066774 BFGS: 712 14:55:40 -41.081880 0.010125 BFGS: 713 14:55:41 -41.081886 0.008273 BFGS: 714 14:55:41 -41.081847 0.058715 BFGS: 715 14:55:41 -41.081897 0.006133 BFGS: 716 14:55:41 -41.081904 0.003759 BFGS: 717 14:55:41 -41.081851 0.069267 BFGS: 718 14:55:42 -41.081917 0.002404 BFGS: 719 14:55:42 -41.081926 0.002411 BFGS: 720 14:55:42 -41.081929 0.048324 BFGS: 721 14:55:42 -41.081953 0.006095 BFGS: 722 14:55:42 -41.081966 0.007294 BFGS: 723 14:55:43 -41.082006 0.033341 BFGS: 724 14:55:43 -41.082044 0.020814 BFGS: 725 14:55:43 -41.082106 0.035541 BFGS: 726 14:55:43 -41.082191 0.025096 BFGS: 727 14:55:43 -41.082219 0.029503 BFGS: 728 14:55:43 -41.082240 0.005124 BFGS: 729 14:55:44 -41.082261 0.004127 BFGS: 730 14:55:44 -41.082278 0.012255 BFGS: 731 14:55:44 -41.082289 0.007229 BFGS: 732 14:55:44 -41.082294 0.006103 BFGS: 733 14:55:44 -41.082295 0.002670 BFGS: 734 14:55:44 -41.082295 0.002922 BFGS: 735 14:55:44 -41.082295 0.002715 BFGS: 736 14:55:45 -41.082295 0.002324 BFGS: 737 14:55:45 -41.082295 0.002088 BFGS: 738 14:55:45 -41.082295 0.001994 BFGS: 739 14:55:45 -41.082295 0.001849 BFGS: 740 14:55:45 -41.082296 0.001672 BFGS: 741 14:55:45 -41.082296 0.001508 BFGS: 742 14:55:46 -41.082296 0.001282 BFGS: 743 14:55:46 -41.082296 0.000864 BFGS: 744 14:55:46 -41.082297 0.000872 BFGS: 745 14:55:46 -41.082299 0.002868 BFGS: 746 14:55:46 -41.082301 0.004039 BFGS: 747 14:55:46 -41.082302 0.001489 BFGS: 748 14:55:47 -41.082303 0.001420 BFGS: 749 14:55:47 -41.082303 0.000166 BFGS: 750 14:55:47 -41.082303 0.000388 BFGS: 751 14:55:47 -41.082303 0.000232 BFGS: 752 14:55:47 -41.082303 0.000092 BFGS: 753 14:55:47 -41.082303 0.000012 BFGS: 754 14:55:47 -41.082303 0.000002 BFGS: 755 14:55:48 -41.082303 0.000001 BFGS: 756 14:55:48 -41.082303 0.000000 BFGS: 757 14:55:48 -41.082303 0.000000 BFGS: 758 14:55:48 -41.082303 0.000000 BFGS: 759 14:55:48 -41.082303 0.000000 Minimization converged after 759 steps. Maximum force component: 3.2462790667406183e-09 eV/Angstrom Maximum stress component: 3.902867237968984e-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([[8.829873489427937, -1.6188050889304017e-34, 0.0], [-8.808082225053543e-35, 10.455990187042135, 0.0], [0.0, 0.0, 8.81243670378032]]) forces = [[-4.93660044e-10 -3.24627907e-09 -2.65004347e-09] [ 4.93660044e-10 3.24627907e-09 -2.65004347e-09] [ 4.93660044e-10 -3.24627907e-09 2.65004347e-09] [-4.93660044e-10 3.24627907e-09 2.65004347e-09] [ 4.93660044e-10 3.24627907e-09 2.65004347e-09] [-4.93660044e-10 -3.24627907e-09 2.65004347e-09] [-4.93660044e-10 3.24627907e-09 -2.65004347e-09] [ 4.93660044e-10 -3.24627907e-09 -2.65004347e-09] [ 3.54299873e-10 2.76575630e-09 2.27497023e-09] [-3.54299873e-10 -2.76575630e-09 2.27497023e-09] [-3.54299873e-10 2.76575630e-09 -2.27497023e-09] [ 3.54299873e-10 -2.76575630e-09 -2.27497023e-09] [-3.54299873e-10 -2.76575630e-09 -2.27497023e-09] [ 3.54299873e-10 2.76575630e-09 -2.27497023e-09] [ 3.54299873e-10 -2.76575630e-09 2.27497023e-09] [-3.54299873e-10 2.76575630e-09 2.27497023e-09] [-1.48679123e-10 3.69956874e-10 2.26129023e-10] [ 1.48679123e-10 -3.69956874e-10 2.26129023e-10] [ 1.48679123e-10 3.69956874e-10 -2.26129023e-10] [-1.48679123e-10 -3.69956874e-10 -2.26129023e-10] [ 1.48679123e-10 -3.69956874e-10 -2.26129023e-10] [-1.48679123e-10 3.69956874e-10 -2.26129023e-10] [-1.48679123e-10 -3.69956874e-10 2.26129023e-10] [ 1.48679123e-10 3.69956874e-10 2.26129023e-10]] stress = [-1.74647225e-12 -3.90286724e-11 -2.80381982e-11 0.00000000e+00 0.00000000e+00 -8.54438454e-33] energy per atom = -1.6031200364828713 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0