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 16:11:45 -31.699296 8.931488 BFGS: 1 16:11:45 -34.496394 3.025142 BFGS: 2 16:11:45 -35.353405 2.335692 BFGS: 3 16:11:45 -33.484343 8.111035 BFGS: 4 16:11:45 -35.792873 0.780848 BFGS: 5 16:11:45 -35.902171 0.928002 BFGS: 6 16:11:45 -36.198135 1.096106 BFGS: 7 16:11:45 -36.464012 1.242186 BFGS: 8 16:11:45 -36.707297 1.175303 BFGS: 9 16:11:45 -36.926024 1.010018 BFGS: 10 16:11:45 -37.119689 0.926708 BFGS: 11 16:11:45 -37.289790 0.852280 BFGS: 12 16:11:45 -37.438898 0.783582 BFGS: 13 16:11:45 -37.569957 0.723676 BFGS: 14 16:11:46 -37.685891 0.679444 BFGS: 15 16:11:46 -37.789378 0.642343 BFGS: 16 16:11:46 -37.882724 0.611772 BFGS: 17 16:11:46 -37.967823 0.586905 BFGS: 18 16:11:46 -38.046180 0.566814 BFGS: 19 16:11:46 -38.118960 0.550550 BFGS: 20 16:11:46 -38.187057 0.537226 BFGS: 21 16:11:46 -38.251161 0.526056 BFGS: 22 16:11:46 -38.311813 0.516391 BFGS: 23 16:11:46 -38.369444 0.507724 BFGS: 24 16:11:46 -38.424410 0.499684 BFGS: 25 16:11:46 -38.477009 0.492016 BFGS: 26 16:11:46 -38.527492 0.484554 BFGS: 27 16:11:46 -38.576074 0.477198 BFGS: 28 16:11:46 -38.622939 0.469892 BFGS: 29 16:11:46 -38.668246 0.462608 BFGS: 30 16:11:46 -38.712130 0.455333 BFGS: 31 16:11:46 -38.754708 0.448065 BFGS: 32 16:11:46 -38.796083 0.440808 BFGS: 33 16:11:46 -38.836340 0.433780 BFGS: 34 16:11:47 -38.875556 0.428695 BFGS: 35 16:11:47 -38.913797 0.423616 BFGS: 36 16:11:47 -38.951105 0.418557 BFGS: 37 16:11:47 -38.987521 0.413531 BFGS: 38 16:11:47 -39.023089 0.408550 BFGS: 39 16:11:47 -39.057849 0.403623 BFGS: 40 16:11:47 -39.091834 0.398759 BFGS: 41 16:11:47 -39.125076 0.393966 BFGS: 42 16:11:47 -39.157601 0.389252 BFGS: 43 16:11:47 -39.189433 0.384623 BFGS: 44 16:11:47 -39.220594 0.380085 BFGS: 45 16:11:47 -39.251103 0.375642 BFGS: 46 16:11:48 -39.280977 0.371299 BFGS: 47 16:11:48 -39.310233 0.367059 BFGS: 48 16:11:48 -39.338885 0.362924 BFGS: 49 16:11:48 -39.366946 0.358897 BFGS: 50 16:11:48 -39.394429 0.354978 BFGS: 51 16:11:48 -39.421346 0.351170 BFGS: 52 16:11:48 -39.447709 0.347471 BFGS: 53 16:11:49 -39.473527 0.343882 BFGS: 54 16:11:49 -39.498811 0.340402 BFGS: 55 16:11:49 -39.523572 0.337030 BFGS: 56 16:11:49 -39.547819 0.333764 BFGS: 57 16:11:49 -39.571562 0.330601 BFGS: 58 16:11:49 -39.594810 0.327541 BFGS: 59 16:11:50 -39.617572 0.324580 BFGS: 60 16:11:50 -39.639859 0.321715 BFGS: 61 16:11:50 -39.661680 0.318943 BFGS: 62 16:11:50 -39.683044 0.316262 BFGS: 63 16:11:50 -39.703960 0.313666 BFGS: 64 16:11:51 -39.724438 0.311154 BFGS: 65 16:11:51 -39.744488 0.308720 BFGS: 66 16:11:51 -39.764120 0.306361 BFGS: 67 16:11:52 -39.783342 0.304073 BFGS: 68 16:11:52 -39.802164 0.301852 BFGS: 69 16:11:52 -39.820597 0.299694 BFGS: 70 16:11:52 -39.838649 0.297595 BFGS: 71 16:11:52 -39.856330 0.295550 BFGS: 72 16:11:52 -39.873651 0.293559 BFGS: 73 16:11:52 -39.890619 0.291605 BFGS: 74 16:11:52 -39.907246 0.289717 BFGS: 75 16:11:52 -39.923540 0.287814 BFGS: 76 16:11:52 -39.939512 0.286077 BFGS: 77 16:11:52 -39.955163 0.284043 BFGS: 78 16:11:52 -39.970528 0.282886 BFGS: 79 16:11:52 -39.985546 0.279499 BFGS: 80 16:11:52 -40.000407 0.282219 BFGS: 81 16:11:52 -40.014636 0.269199 BFGS: 82 16:11:52 -40.029189 0.285028 BFGS: 83 16:11:53 -40.042858 0.271092 BFGS: 84 16:11:53 -40.056572 0.272784 BFGS: 85 16:11:53 -40.069924 0.268731 BFGS: 86 16:11:53 -40.083081 0.266958 BFGS: 87 16:11:53 -40.095992 0.264321 BFGS: 88 16:11:53 -40.108687 0.262166 BFGS: 89 16:11:53 -40.121165 0.259835 BFGS: 90 16:11:53 -40.133435 0.257681 BFGS: 91 16:11:53 -40.145503 0.255479 BFGS: 92 16:11:53 -40.157375 0.253375 BFGS: 93 16:11:53 -40.169058 0.251254 BFGS: 94 16:11:53 -40.180556 0.249199 BFGS: 95 16:11:53 -40.191876 0.247134 BFGS: 96 16:11:53 -40.203024 0.245118 BFGS: 97 16:11:53 -40.214003 0.243093 BFGS: 98 16:11:53 -40.224818 0.241105 BFGS: 99 16:11:53 -40.235475 0.239106 BFGS: 100 16:11:53 -40.245977 0.237137 BFGS: 101 16:11:53 -40.256329 0.235153 BFGS: 102 16:11:54 -40.266534 0.233196 BFGS: 103 16:11:54 -40.276596 0.231217 BFGS: 104 16:11:54 -40.286519 0.229264 BFGS: 105 16:11:54 -40.296306 0.227283 BFGS: 106 16:11:54 -40.305959 0.225330 BFGS: 107 16:11:54 -40.315483 0.223337 BFGS: 108 16:11:54 -40.324879 0.221385 BFGS: 109 16:11:54 -40.334150 0.219371 BFGS: 110 16:11:54 -40.343300 0.217421 BFGS: 111 16:11:54 -40.352328 0.215372 BFGS: 112 16:11:54 -40.361240 0.213439 BFGS: 113 16:11:54 -40.370034 0.211327 BFGS: 114 16:11:55 -40.378718 0.209450 BFGS: 115 16:11:55 -40.387285 0.207209 BFGS: 116 16:11:55 -40.395748 0.205489 BFGS: 117 16:11:55 -40.404092 0.202945 BFGS: 118 16:11:55 -40.412346 0.201675 BFGS: 119 16:11:55 -40.420467 0.198324 BFGS: 120 16:11:55 -40.428526 0.198345 BFGS: 121 16:11:55 -40.436410 0.192798 BFGS: 122 16:11:55 -40.444299 0.195862 BFGS: 123 16:11:55 -40.451930 0.186891 BFGS: 124 16:11:55 -40.459623 0.190834 BFGS: 125 16:11:55 -40.467072 0.183734 BFGS: 126 16:11:55 -40.474521 0.184237 BFGS: 127 16:11:56 -40.481810 0.179946 BFGS: 128 16:11:56 -40.489045 0.178641 BFGS: 129 16:11:56 -40.496159 0.175455 BFGS: 130 16:11:56 -40.503198 0.173521 BFGS: 131 16:11:56 -40.510132 0.170746 BFGS: 132 16:11:56 -40.516985 0.168589 BFGS: 133 16:11:56 -40.523740 0.165989 BFGS: 134 16:11:56 -40.530412 0.163754 BFGS: 135 16:11:56 -40.536989 0.161240 BFGS: 136 16:11:56 -40.543483 0.158981 BFGS: 137 16:11:56 -40.549885 0.156516 BFGS: 138 16:11:57 -40.556205 0.154261 BFGS: 139 16:11:57 -40.562434 0.151825 BFGS: 140 16:11:57 -40.568582 0.149588 BFGS: 141 16:11:57 -40.574641 0.147170 BFGS: 142 16:11:57 -40.580620 0.144963 BFGS: 143 16:11:57 -40.586511 0.142550 BFGS: 144 16:11:57 -40.592324 0.140386 BFGS: 145 16:11:57 -40.598048 0.137964 BFGS: 146 16:11:57 -40.603697 0.135865 BFGS: 147 16:11:57 -40.609256 0.133405 BFGS: 148 16:11:57 -40.614744 0.131409 BFGS: 149 16:11:57 -40.620140 0.128859 BFGS: 150 16:11:58 -40.625470 0.127042 BFGS: 151 16:11:58 -40.630703 0.124294 BFGS: 152 16:11:58 -40.635879 0.122812 BFGS: 153 16:11:58 -40.640948 0.119636 BFGS: 154 16:11:58 -40.645977 0.118816 BFGS: 155 16:11:58 -40.650876 0.114743 BFGS: 156 16:11:58 -40.655767 0.115148 BFGS: 157 16:11:58 -40.660490 0.109588 BFGS: 158 16:11:58 -40.665242 0.111295 BFGS: 159 16:11:58 -40.669803 0.104996 BFGS: 160 16:11:58 -40.674392 0.106206 BFGS: 161 16:11:58 -40.678820 0.101097 BFGS: 162 16:11:58 -40.683238 0.100874 BFGS: 163 16:11:59 -40.687537 0.097019 BFGS: 164 16:11:59 -40.691794 0.095915 BFGS: 165 16:11:59 -40.695958 0.092750 BFGS: 166 16:11:59 -40.700065 0.091253 BFGS: 167 16:11:59 -40.704093 0.088440 BFGS: 168 16:11:59 -40.708053 0.086789 BFGS: 169 16:11:59 -40.711944 0.084172 BFGS: 170 16:11:59 -40.715763 0.082470 BFGS: 171 16:11:59 -40.719518 0.079984 BFGS: 172 16:11:59 -40.723198 0.078270 BFGS: 173 16:11:59 -40.726817 0.075897 BFGS: 174 16:11:59 -40.730362 0.074186 BFGS: 175 16:11:59 -40.733846 0.071914 BFGS: 176 16:12:00 -40.737260 0.070223 BFGS: 177 16:12:00 -40.740610 0.068029 BFGS: 178 16:12:00 -40.743894 0.066388 BFGS: 179 16:12:00 -40.747114 0.064232 BFGS: 180 16:12:00 -40.750271 0.062686 BFGS: 181 16:12:00 -40.753361 0.061047 BFGS: 182 16:12:00 -40.756394 0.059835 BFGS: 183 16:12:00 -40.759355 0.058792 BFGS: 184 16:12:00 -40.762268 0.057507 BFGS: 185 16:12:00 -40.765100 0.056569 BFGS: 186 16:12:00 -40.767898 0.055193 BFGS: 187 16:12:00 -40.770599 0.054438 BFGS: 188 16:12:00 -40.773289 0.052981 BFGS: 189 16:12:00 -40.775853 0.052480 BFGS: 190 16:12:01 -40.778437 0.050900 BFGS: 191 16:12:01 -40.780873 0.050357 BFGS: 192 16:12:01 -40.783334 0.048583 BFGS: 193 16:12:01 -40.785668 0.047917 BFGS: 194 16:12:01 -40.787999 0.046340 BFGS: 195 16:12:01 -40.790235 0.045602 BFGS: 196 16:12:01 -40.792447 0.044223 BFGS: 197 16:12:01 -40.794584 0.043392 BFGS: 198 16:12:01 -40.796686 0.042126 BFGS: 199 16:12:01 -40.798724 0.041226 BFGS: 200 16:12:01 -40.800723 0.040023 BFGS: 201 16:12:01 -40.802662 0.040111 BFGS: 202 16:12:01 -40.804563 0.038568 BFGS: 203 16:12:02 -40.806408 0.039016 BFGS: 204 16:12:02 -40.808216 0.037250 BFGS: 205 16:12:02 -40.809970 0.037842 BFGS: 206 16:12:03 -40.811692 0.035702 BFGS: 207 16:12:03 -40.813357 0.036734 BFGS: 208 16:12:03 -40.815000 0.034011 BFGS: 209 16:12:03 -40.816580 0.037196 BFGS: 210 16:12:03 -40.818154 0.032394 BFGS: 211 16:12:03 -40.819650 0.038699 BFGS: 212 16:12:03 -40.821167 0.031610 BFGS: 213 16:12:03 -40.822578 0.040933 BFGS: 214 16:12:03 -40.824040 0.032279 BFGS: 215 16:12:04 -40.825391 0.040929 BFGS: 216 16:12:04 -40.826793 0.033005 BFGS: 217 16:12:04 -40.828117 0.040228 BFGS: 218 16:12:04 -40.829481 0.034476 BFGS: 219 16:12:04 -40.830800 0.040018 BFGS: 220 16:12:04 -40.832164 0.035596 BFGS: 221 16:12:04 -40.833507 0.039877 BFGS: 222 16:12:04 -40.834920 0.035336 BFGS: 223 16:12:05 -40.836336 0.040049 BFGS: 224 16:12:05 -40.837883 0.034339 BFGS: 225 16:12:05 -40.839454 0.042418 BFGS: 226 16:12:05 -40.841315 0.036699 BFGS: 227 16:12:05 -40.843192 0.055375 BFGS: 228 16:12:05 -40.845920 0.045168 BFGS: 229 16:12:05 -40.848645 0.131357 BFGS: 230 16:12:05 -40.852140 0.126002 BFGS: 231 16:12:05 -40.855275 0.062918 BFGS: 232 16:12:05 -40.857646 0.090489 BFGS: 233 16:12:06 -40.859642 0.079481 BFGS: 234 16:12:06 -40.861413 0.068754 BFGS: 235 16:12:06 -40.863022 0.065750 BFGS: 236 16:12:06 -40.864528 0.058022 BFGS: 237 16:12:06 -40.865922 0.050876 BFGS: 238 16:12:06 -40.867240 0.043637 BFGS: 239 16:12:06 -40.868498 0.037327 BFGS: 240 16:12:06 -40.869711 0.034697 BFGS: 241 16:12:06 -40.870886 0.032844 BFGS: 242 16:12:06 -40.872032 0.030928 BFGS: 243 16:12:06 -40.873151 0.029191 BFGS: 244 16:12:06 -40.874249 0.027320 BFGS: 245 16:12:07 -40.875327 0.029087 BFGS: 246 16:12:07 -40.876390 0.031281 BFGS: 247 16:12:07 -40.877433 0.032036 BFGS: 248 16:12:07 -40.878468 0.034404 BFGS: 249 16:12:07 -40.879481 0.033281 BFGS: 250 16:12:07 -40.880496 0.037156 BFGS: 251 16:12:07 -40.881474 0.032776 BFGS: 252 16:12:07 -40.882469 0.036901 BFGS: 253 16:12:07 -40.883426 0.033508 BFGS: 254 16:12:07 -40.884389 0.034727 BFGS: 255 16:12:08 -40.885330 0.033375 BFGS: 256 16:12:08 -40.886266 0.033319 BFGS: 257 16:12:08 -40.887187 0.032553 BFGS: 258 16:12:08 -40.888097 0.032180 BFGS: 259 16:12:08 -40.888994 0.031683 BFGS: 260 16:12:08 -40.889879 0.031406 BFGS: 261 16:12:08 -40.890749 0.031254 BFGS: 262 16:12:08 -40.891605 0.032221 BFGS: 263 16:12:08 -40.892445 0.035081 BFGS: 264 16:12:08 -40.893268 0.037952 BFGS: 265 16:12:08 -40.894074 0.040861 BFGS: 266 16:12:09 -40.894861 0.043734 BFGS: 267 16:12:09 -40.895629 0.046562 BFGS: 268 16:12:09 -40.896375 0.049289 BFGS: 269 16:12:09 -40.897099 0.051886 BFGS: 270 16:12:09 -40.897800 0.054299 BFGS: 271 16:12:09 -40.898475 0.056488 BFGS: 272 16:12:09 -40.899124 0.058393 BFGS: 273 16:12:09 -40.899745 0.059958 BFGS: 274 16:12:09 -40.900337 0.061117 BFGS: 275 16:12:09 -40.900899 0.061799 BFGS: 276 16:12:09 -40.901430 0.061926 BFGS: 277 16:12:10 -40.901929 0.061415 BFGS: 278 16:12:10 -40.902397 0.060178 BFGS: 279 16:12:10 -40.902834 0.058918 BFGS: 280 16:12:10 -40.903241 0.058299 BFGS: 281 16:12:10 -40.903621 0.056746 BFGS: 282 16:12:10 -40.903979 0.054155 BFGS: 283 16:12:10 -40.904321 0.050475 BFGS: 284 16:12:10 -40.904655 0.045747 BFGS: 285 16:12:11 -40.904993 0.045079 BFGS: 286 16:12:11 -40.905345 0.044691 BFGS: 287 16:12:11 -40.905723 0.043747 BFGS: 288 16:12:11 -40.906137 0.042343 BFGS: 289 16:12:11 -40.906593 0.040595 BFGS: 290 16:12:11 -40.907098 0.038648 BFGS: 291 16:12:11 -40.907656 0.037326 BFGS: 292 16:12:11 -40.908268 0.044739 BFGS: 293 16:12:11 -40.908936 0.052222 BFGS: 294 16:12:12 -40.909662 0.059710 BFGS: 295 16:12:12 -40.910445 0.067200 BFGS: 296 16:12:12 -40.911287 0.074715 BFGS: 297 16:12:12 -40.912187 0.082296 BFGS: 298 16:12:12 -40.913146 0.089994 BFGS: 299 16:12:12 -40.914163 0.097867 BFGS: 300 16:12:12 -40.915240 0.105978 BFGS: 301 16:12:12 -40.916378 0.117093 BFGS: 302 16:12:12 -40.917578 0.128871 BFGS: 303 16:12:12 -40.918841 0.141312 BFGS: 304 16:12:13 -40.920171 0.154524 BFGS: 305 16:12:13 -40.921574 0.168646 BFGS: 306 16:12:13 -40.923056 0.183860 BFGS: 307 16:12:13 -40.924630 0.200420 BFGS: 308 16:12:13 -40.926317 0.218701 BFGS: 309 16:12:13 -40.928156 0.239311 BFGS: 310 16:12:13 -40.930228 0.263408 BFGS: 311 16:12:13 -40.932665 0.292936 BFGS: 312 16:12:13 -40.935731 0.329944 BFGS: 313 16:12:13 -40.939366 0.387958 BFGS: 314 16:12:14 -40.942867 0.367884 BFGS: 315 16:12:14 -40.944690 0.391143 BFGS: 316 16:12:14 -40.947048 0.372839 BFGS: 317 16:12:14 -40.949127 0.360268 BFGS: 318 16:12:14 -40.951137 0.344511 BFGS: 319 16:12:14 -40.953066 0.325739 BFGS: 320 16:12:14 -40.954906 0.305099 BFGS: 321 16:12:14 -40.956653 0.282741 BFGS: 322 16:12:14 -40.958305 0.259277 BFGS: 323 16:12:14 -40.959861 0.235046 BFGS: 324 16:12:15 -40.961320 0.210443 BFGS: 325 16:12:15 -40.962683 0.185763 BFGS: 326 16:12:15 -40.963948 0.161258 BFGS: 327 16:12:15 -40.965115 0.137142 BFGS: 328 16:12:15 -40.966184 0.113586 BFGS: 329 16:12:15 -40.967153 0.090767 BFGS: 330 16:12:15 -40.968019 0.070957 BFGS: 331 16:12:15 -40.968781 0.056417 BFGS: 332 16:12:15 -40.969436 0.043913 BFGS: 333 16:12:15 -40.969982 0.034784 BFGS: 334 16:12:15 -40.970419 0.030914 BFGS: 335 16:12:15 -40.970746 0.032547 BFGS: 336 16:12:15 -40.970970 0.040200 BFGS: 337 16:12:15 -40.971113 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0.010332 BFGS: 695 16:12:43 -41.080552 0.004032 BFGS: 696 16:12:43 -41.080579 0.014944 BFGS: 697 16:12:43 -41.080611 0.013328 BFGS: 698 16:12:43 -41.080649 0.009213 BFGS: 699 16:12:44 -41.080681 0.003820 BFGS: 700 16:12:44 -41.080694 0.020883 BFGS: 701 16:12:44 -41.080682 0.053696 BFGS: 702 16:12:44 -41.080714 0.007136 BFGS: 703 16:12:44 -41.080715 0.009674 BFGS: 704 16:12:44 -41.080717 0.012486 BFGS: 705 16:12:44 -41.080720 0.017019 BFGS: 706 16:12:44 -41.080726 0.019482 BFGS: 707 16:12:44 -41.080738 0.020508 BFGS: 708 16:12:44 -41.080755 0.015721 BFGS: 709 16:12:44 -41.080779 0.028066 BFGS: 710 16:12:44 -41.080802 0.007226 BFGS: 711 16:12:44 -41.080873 0.003606 BFGS: 712 16:12:44 -41.080999 0.022661 BFGS: 713 16:12:45 -41.081087 0.030356 BFGS: 714 16:12:45 -41.081190 0.041869 BFGS: 715 16:12:45 -41.081278 0.038730 BFGS: 716 16:12:45 -41.081326 0.086376 BFGS: 717 16:12:45 -41.081383 0.009897 BFGS: 718 16:12:45 -41.081426 0.021394 BFGS: 719 16:12:45 -41.081479 0.063720 BFGS: 720 16:12:45 -41.081533 0.049483 BFGS: 721 16:12:45 -41.081698 0.053968 BFGS: 722 16:12:45 -41.081818 0.016646 BFGS: 723 16:12:45 -41.081898 0.022052 BFGS: 724 16:12:45 -41.081918 0.075114 BFGS: 725 16:12:45 -41.081976 0.029912 BFGS: 726 16:12:46 -41.082028 0.014376 BFGS: 727 16:12:46 -41.082068 0.019791 BFGS: 728 16:12:46 -41.082103 0.028219 BFGS: 729 16:12:46 -41.082130 0.024814 BFGS: 730 16:12:46 -41.082149 0.010366 BFGS: 731 16:12:46 -41.082158 0.018311 BFGS: 732 16:12:46 -41.082166 0.011742 BFGS: 733 16:12:46 -41.082175 0.007268 BFGS: 734 16:12:46 -41.082179 0.001752 BFGS: 735 16:12:46 -41.082178 0.017655 BFGS: 736 16:12:46 -41.082184 0.002954 BFGS: 737 16:12:46 -41.082186 0.003512 BFGS: 738 16:12:46 -41.082198 0.015809 BFGS: 739 16:12:46 -41.082208 0.014405 BFGS: 740 16:12:46 -41.082236 0.025963 BFGS: 741 16:12:47 -41.082256 0.014554 BFGS: 742 16:12:47 -41.082270 0.018913 BFGS: 743 16:12:47 -41.082283 0.003580 BFGS: 744 16:12:47 -41.082287 0.015455 BFGS: 745 16:12:47 -41.082290 0.008779 BFGS: 746 16:12:47 -41.082293 0.005664 BFGS: 747 16:12:47 -41.082296 0.004588 BFGS: 748 16:12:47 -41.082299 0.002972 BFGS: 749 16:12:47 -41.082301 0.004829 BFGS: 750 16:12:47 -41.082302 0.006114 BFGS: 751 16:12:47 -41.082302 0.002103 BFGS: 752 16:12:47 -41.082303 0.000779 BFGS: 753 16:12:47 -41.082303 0.000343 BFGS: 754 16:12:47 -41.082303 0.000094 BFGS: 755 16:12:47 -41.082303 0.000185 BFGS: 756 16:12:47 -41.082303 0.000170 BFGS: 757 16:12:48 -41.082303 0.000097 BFGS: 758 16:12:48 -41.082303 0.000035 BFGS: 759 16:12:48 -41.082303 0.000004 BFGS: 760 16:12:48 -41.082303 0.000002 BFGS: 761 16:12:48 -41.082303 0.000001 BFGS: 762 16:12:48 -41.082303 0.000000 BFGS: 763 16:12:48 -41.082303 0.000000 BFGS: 764 16:12:48 -41.082303 0.000000 Minimization converged after 764 steps. Maximum force component: 2.469130614249561e-09 eV/Angstrom Maximum stress component: 4.033574003969177e-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([[8.829873491694833, -1.3683643939553665e-34, 0.0], [-7.334179534604143e-35, 10.455990192427134, 0.0], [0.0, 0.0, 8.812436701456972]]) forces = [[ 2.55744884e-10 2.46913061e-09 1.99728379e-09] [-2.55744884e-10 -2.46913061e-09 1.99728379e-09] [-2.55744884e-10 2.46913061e-09 -1.99728379e-09] [ 2.55744884e-10 -2.46913061e-09 -1.99728379e-09] [-2.55744884e-10 -2.46913061e-09 -1.99728379e-09] [ 2.55744884e-10 2.46913061e-09 -1.99728379e-09] [ 2.55744884e-10 -2.46913061e-09 1.99728379e-09] [-2.55744884e-10 2.46913061e-09 1.99728379e-09] [-1.96725028e-09 -5.30783643e-10 -1.67338990e-09] [ 1.96725028e-09 5.30783643e-10 -1.67338990e-09] [ 1.96725028e-09 -5.30783643e-10 1.67338990e-09] [-1.96725028e-09 5.30783643e-10 1.67338990e-09] [ 1.96725028e-09 5.30783643e-10 1.67338990e-09] [-1.96725028e-09 -5.30783643e-10 1.67338990e-09] [-1.96725028e-09 5.30783643e-10 -1.67338990e-09] [ 1.96725028e-09 -5.30783643e-10 -1.67338990e-09] [ 1.65007406e-09 -1.96619774e-09 -4.46349094e-10] [-1.65007406e-09 1.96619774e-09 -4.46349094e-10] [-1.65007406e-09 -1.96619774e-09 4.46349094e-10] [ 1.65007406e-09 1.96619774e-09 4.46349094e-10] [-1.65007406e-09 1.96619774e-09 4.46349094e-10] [ 1.65007406e-09 -1.96619774e-09 4.46349094e-10] [ 1.65007406e-09 1.96619774e-09 -4.46349094e-10] [-1.65007406e-09 -1.96619774e-09 -4.46349094e-10]] stress = [ 1.61354899e-11 4.03357400e-11 1.97584513e-11 0.00000000e+00 0.00000000e+00 -2.83552796e-46] energy per atom = -1.6031200364828802 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0