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_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== 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 17:12:24 -31.699296 8.931488 BFGS: 1 17:12:24 -34.496394 3.025142 BFGS: 2 17:12:24 -35.353405 2.335692 BFGS: 3 17:12:24 -33.484343 8.111035 BFGS: 4 17:12:25 -35.792873 0.780848 BFGS: 5 17:12:25 -35.902171 0.928002 BFGS: 6 17:12:25 -36.198135 1.096106 BFGS: 7 17:12:25 -36.464012 1.242186 BFGS: 8 17:12:25 -36.707297 1.175303 BFGS: 9 17:12:25 -36.926024 1.010018 BFGS: 10 17:12:25 -37.119689 0.926708 BFGS: 11 17:12:25 -37.289790 0.852280 BFGS: 12 17:12:25 -37.438898 0.783582 BFGS: 13 17:12:25 -37.569957 0.723676 BFGS: 14 17:12:25 -37.685891 0.679444 BFGS: 15 17:12:25 -37.789378 0.642343 BFGS: 16 17:12:25 -37.882724 0.611772 BFGS: 17 17:12:25 -37.967823 0.586905 BFGS: 18 17:12:25 -38.046180 0.566814 BFGS: 19 17:12:25 -38.118960 0.550550 BFGS: 20 17:12:25 -38.187057 0.537226 BFGS: 21 17:12:25 -38.251161 0.526056 BFGS: 22 17:12:26 -38.311813 0.516391 BFGS: 23 17:12:26 -38.369444 0.507724 BFGS: 24 17:12:26 -38.424410 0.499684 BFGS: 25 17:12:26 -38.477009 0.492016 BFGS: 26 17:12:26 -38.527492 0.484554 BFGS: 27 17:12:26 -38.576074 0.477198 BFGS: 28 17:12:26 -38.622939 0.469892 BFGS: 29 17:12:26 -38.668246 0.462608 BFGS: 30 17:12:26 -38.712130 0.455333 BFGS: 31 17:12:26 -38.754708 0.448065 BFGS: 32 17:12:26 -38.796083 0.440808 BFGS: 33 17:12:26 -38.836340 0.433780 BFGS: 34 17:12:26 -38.875556 0.428695 BFGS: 35 17:12:27 -38.913797 0.423616 BFGS: 36 17:12:27 -38.951105 0.418557 BFGS: 37 17:12:27 -38.987521 0.413531 BFGS: 38 17:12:27 -39.023089 0.408550 BFGS: 39 17:12:27 -39.057849 0.403623 BFGS: 40 17:12:27 -39.091834 0.398759 BFGS: 41 17:12:27 -39.125076 0.393966 BFGS: 42 17:12:27 -39.157601 0.389252 BFGS: 43 17:12:27 -39.189433 0.384623 BFGS: 44 17:12:27 -39.220594 0.380085 BFGS: 45 17:12:27 -39.251103 0.375642 BFGS: 46 17:12:27 -39.280977 0.371299 BFGS: 47 17:12:27 -39.310233 0.367059 BFGS: 48 17:12:27 -39.338885 0.362924 BFGS: 49 17:12:28 -39.366946 0.358897 BFGS: 50 17:12:28 -39.394429 0.354978 BFGS: 51 17:12:28 -39.421346 0.351170 BFGS: 52 17:12:28 -39.447709 0.347471 BFGS: 53 17:12:28 -39.473527 0.343882 BFGS: 54 17:12:29 -39.498811 0.340402 BFGS: 55 17:12:29 -39.523572 0.337030 BFGS: 56 17:12:29 -39.547819 0.333764 BFGS: 57 17:12:29 -39.571562 0.330601 BFGS: 58 17:12:29 -39.594810 0.327541 BFGS: 59 17:12:29 -39.617572 0.324580 BFGS: 60 17:12:29 -39.639859 0.321715 BFGS: 61 17:12:29 -39.661680 0.318943 BFGS: 62 17:12:29 -39.683044 0.316262 BFGS: 63 17:12:29 -39.703960 0.313666 BFGS: 64 17:12:29 -39.724438 0.311154 BFGS: 65 17:12:30 -39.744488 0.308720 BFGS: 66 17:12:30 -39.764120 0.306361 BFGS: 67 17:12:30 -39.783342 0.304073 BFGS: 68 17:12:30 -39.802164 0.301852 BFGS: 69 17:12:30 -39.820597 0.299694 BFGS: 70 17:12:30 -39.838649 0.297595 BFGS: 71 17:12:30 -39.856330 0.295550 BFGS: 72 17:12:30 -39.873651 0.293559 BFGS: 73 17:12:30 -39.890619 0.291605 BFGS: 74 17:12:31 -39.907246 0.289717 BFGS: 75 17:12:31 -39.923540 0.287814 BFGS: 76 17:12:31 -39.939512 0.286077 BFGS: 77 17:12:31 -39.955163 0.284043 BFGS: 78 17:12:31 -39.970528 0.282887 BFGS: 79 17:12:31 -39.985545 0.279497 BFGS: 80 17:12:32 -40.000407 0.282223 BFGS: 81 17:12:32 -40.014635 0.269191 BFGS: 82 17:12:32 -40.029189 0.285018 BFGS: 83 17:12:32 -40.042858 0.271094 BFGS: 84 17:12:32 -40.056572 0.272781 BFGS: 85 17:12:33 -40.069924 0.268731 BFGS: 86 17:12:33 -40.083081 0.266957 BFGS: 87 17:12:33 -40.095992 0.264320 BFGS: 88 17:12:34 -40.108687 0.262166 BFGS: 89 17:12:34 -40.121165 0.259834 BFGS: 90 17:12:34 -40.133435 0.257681 BFGS: 91 17:12:34 -40.145503 0.255479 BFGS: 92 17:12:34 -40.157375 0.253375 BFGS: 93 17:12:34 -40.169057 0.251254 BFGS: 94 17:12:34 -40.180556 0.249199 BFGS: 95 17:12:34 -40.191876 0.247134 BFGS: 96 17:12:34 -40.203024 0.245118 BFGS: 97 17:12:34 -40.214003 0.243093 BFGS: 98 17:12:34 -40.224818 0.241105 BFGS: 99 17:12:35 -40.235475 0.239106 BFGS: 100 17:12:35 -40.245977 0.237137 BFGS: 101 17:12:35 -40.256329 0.235154 BFGS: 102 17:12:35 -40.266534 0.233196 BFGS: 103 17:12:35 -40.276596 0.231217 BFGS: 104 17:12:35 -40.286519 0.229265 BFGS: 105 17:12:35 -40.296306 0.227283 BFGS: 106 17:12:35 -40.305960 0.225331 BFGS: 107 17:12:35 -40.315483 0.223338 BFGS: 108 17:12:35 -40.324879 0.221385 BFGS: 109 17:12:35 -40.334150 0.219371 BFGS: 110 17:12:35 -40.343300 0.217421 BFGS: 111 17:12:35 -40.352328 0.215372 BFGS: 112 17:12:35 -40.361240 0.213440 BFGS: 113 17:12:35 -40.370034 0.211328 BFGS: 114 17:12:35 -40.378718 0.209450 BFGS: 115 17:12:35 -40.387285 0.207209 BFGS: 116 17:12:35 -40.395748 0.205490 BFGS: 117 17:12:35 -40.404092 0.202945 BFGS: 118 17:12:35 -40.412346 0.201677 BFGS: 119 17:12:35 -40.420467 0.198323 BFGS: 120 17:12:35 -40.428526 0.198348 BFGS: 121 17:12:35 -40.436410 0.192795 BFGS: 122 17:12:35 -40.444299 0.195865 BFGS: 123 17:12:35 -40.451930 0.186891 BFGS: 124 17:12:35 -40.459623 0.190830 BFGS: 125 17:12:35 -40.467072 0.183736 BFGS: 126 17:12:36 -40.474521 0.184235 BFGS: 127 17:12:36 -40.481810 0.179946 BFGS: 128 17:12:36 -40.489045 0.178640 BFGS: 129 17:12:36 -40.496159 0.175455 BFGS: 130 17:12:36 -40.503198 0.173520 BFGS: 131 17:12:36 -40.510132 0.170745 BFGS: 132 17:12:36 -40.516985 0.168589 BFGS: 133 17:12:36 -40.523740 0.165989 BFGS: 134 17:12:36 -40.530412 0.163753 BFGS: 135 17:12:36 -40.536989 0.161239 BFGS: 136 17:12:36 -40.543483 0.158981 BFGS: 137 17:12:36 -40.549885 0.156516 BFGS: 138 17:12:36 -40.556205 0.154261 BFGS: 139 17:12:36 -40.562434 0.151825 BFGS: 140 17:12:36 -40.568583 0.149588 BFGS: 141 17:12:36 -40.574641 0.147170 BFGS: 142 17:12:36 -40.580621 0.144963 BFGS: 143 17:12:36 -40.586511 0.142550 BFGS: 144 17:12:36 -40.592324 0.140387 BFGS: 145 17:12:36 -40.598048 0.137964 BFGS: 146 17:12:36 -40.603697 0.135865 BFGS: 147 17:12:36 -40.609256 0.133405 BFGS: 148 17:12:36 -40.614744 0.131409 BFGS: 149 17:12:36 -40.620140 0.128859 BFGS: 150 17:12:36 -40.625470 0.127042 BFGS: 151 17:12:36 -40.630703 0.124294 BFGS: 152 17:12:36 -40.635879 0.122812 BFGS: 153 17:12:36 -40.640948 0.119636 BFGS: 154 17:12:36 -40.645977 0.118817 BFGS: 155 17:12:36 -40.650876 0.114742 BFGS: 156 17:12:36 -40.655767 0.115149 BFGS: 157 17:12:36 -40.660490 0.109587 BFGS: 158 17:12:36 -40.665243 0.111295 BFGS: 159 17:12:37 -40.669803 0.104996 BFGS: 160 17:12:37 -40.674392 0.106205 BFGS: 161 17:12:37 -40.678820 0.101098 BFGS: 162 17:12:37 -40.683238 0.100873 BFGS: 163 17:12:37 -40.687537 0.097019 BFGS: 164 17:12:37 -40.691794 0.095914 BFGS: 165 17:12:37 -40.695959 0.092750 BFGS: 166 17:12:37 -40.700065 0.091253 BFGS: 167 17:12:37 -40.704093 0.088440 BFGS: 168 17:12:37 -40.708053 0.086789 BFGS: 169 17:12:37 -40.711944 0.084172 BFGS: 170 17:12:37 -40.715763 0.082470 BFGS: 171 17:12:37 -40.719518 0.079984 BFGS: 172 17:12:37 -40.723198 0.078270 BFGS: 173 17:12:37 -40.726817 0.075897 BFGS: 174 17:12:37 -40.730362 0.074186 BFGS: 175 17:12:37 -40.733846 0.071914 BFGS: 176 17:12:37 -40.737260 0.070223 BFGS: 177 17:12:37 -40.740610 0.068029 BFGS: 178 17:12:37 -40.743894 0.066388 BFGS: 179 17:12:37 -40.747114 0.064232 BFGS: 180 17:12:37 -40.750271 0.062686 BFGS: 181 17:12:37 -40.753361 0.061047 BFGS: 182 17:12:37 -40.756394 0.059835 BFGS: 183 17:12:38 -40.759355 0.058792 BFGS: 184 17:12:38 -40.762268 0.057507 BFGS: 185 17:12:38 -40.765100 0.056569 BFGS: 186 17:12:38 -40.767898 0.055193 BFGS: 187 17:12:38 -40.770599 0.054438 BFGS: 188 17:12:38 -40.773289 0.052981 BFGS: 189 17:12:38 -40.775853 0.052481 BFGS: 190 17:12:39 -40.778437 0.050900 BFGS: 191 17:12:39 -40.780873 0.050357 BFGS: 192 17:12:39 -40.783334 0.048583 BFGS: 193 17:12:39 -40.785668 0.047917 BFGS: 194 17:12:39 -40.787999 0.046340 BFGS: 195 17:12:39 -40.790235 0.045602 BFGS: 196 17:12:39 -40.792447 0.044223 BFGS: 197 17:12:39 -40.794584 0.043392 BFGS: 198 17:12:39 -40.796686 0.042126 BFGS: 199 17:12:39 -40.798724 0.041226 BFGS: 200 17:12:39 -40.800722 0.040023 BFGS: 201 17:12:39 -40.802662 0.040111 BFGS: 202 17:12:39 -40.804563 0.038569 BFGS: 203 17:12:40 -40.806408 0.039016 BFGS: 204 17:12:40 -40.808216 0.037250 BFGS: 205 17:12:40 -40.809970 0.037842 BFGS: 206 17:12:40 -40.811692 0.035702 BFGS: 207 17:12:40 -40.813357 0.036734 BFGS: 208 17:12:40 -40.815000 0.034011 BFGS: 209 17:12:40 -40.816580 0.037196 BFGS: 210 17:12:40 -40.818154 0.032394 BFGS: 211 17:12:40 -40.819650 0.038698 BFGS: 212 17:12:40 -40.821167 0.031610 BFGS: 213 17:12:40 -40.822578 0.040933 BFGS: 214 17:12:40 -40.824040 0.032279 BFGS: 215 17:12:40 -40.825391 0.040929 BFGS: 216 17:12:40 -40.826793 0.033005 BFGS: 217 17:12:41 -40.828117 0.040228 BFGS: 218 17:12:41 -40.829481 0.034476 BFGS: 219 17:12:41 -40.830800 0.040018 BFGS: 220 17:12:41 -40.832164 0.035596 BFGS: 221 17:12:41 -40.833507 0.039877 BFGS: 222 17:12:41 -40.834920 0.035336 BFGS: 223 17:12:41 -40.836336 0.040048 BFGS: 224 17:12:41 -40.837883 0.034339 BFGS: 225 17:12:41 -40.839454 0.042418 BFGS: 226 17:12:41 -40.841315 0.036698 BFGS: 227 17:12:41 -40.843192 0.055374 BFGS: 228 17:12:41 -40.845920 0.045166 BFGS: 229 17:12:41 -40.848645 0.131359 BFGS: 230 17:12:41 -40.852140 0.126004 BFGS: 231 17:12:41 -40.855275 0.062916 BFGS: 232 17:12:41 -40.857646 0.090499 BFGS: 233 17:12:42 -40.859642 0.079470 BFGS: 234 17:12:42 -40.861413 0.068761 BFGS: 235 17:12:42 -40.863022 0.065749 BFGS: 236 17:12:42 -40.864528 0.058020 BFGS: 237 17:12:42 -40.865922 0.050873 BFGS: 238 17:12:42 -40.867240 0.043634 BFGS: 239 17:12:42 -40.868498 0.037323 BFGS: 240 17:12:42 -40.869711 0.034697 BFGS: 241 17:12:42 -40.870886 0.032843 BFGS: 242 17:12:42 -40.872032 0.030928 BFGS: 243 17:12:42 -40.873151 0.029190 BFGS: 244 17:12:42 -40.874249 0.027320 BFGS: 245 17:12:42 -40.875327 0.029091 BFGS: 246 17:12:42 -40.876390 0.031286 BFGS: 247 17:12:42 -40.877433 0.032040 BFGS: 248 17:12:42 -40.878468 0.034409 BFGS: 249 17:12:43 -40.879481 0.033283 BFGS: 250 17:12:43 -40.880496 0.037163 BFGS: 251 17:12:43 -40.881474 0.032778 BFGS: 252 17:12:43 -40.882469 0.036900 BFGS: 253 17:12:43 -40.883426 0.033511 BFGS: 254 17:12:43 -40.884389 0.034728 BFGS: 255 17:12:43 -40.885330 0.033377 BFGS: 256 17:12:43 -40.886266 0.033320 BFGS: 257 17:12:43 -40.887187 0.032555 BFGS: 258 17:12:43 -40.888097 0.032181 BFGS: 259 17:12:43 -40.888994 0.031684 BFGS: 260 17:12:43 -40.889879 0.031406 BFGS: 261 17:12:43 -40.890749 0.031254 BFGS: 262 17:12:43 -40.891605 0.032218 BFGS: 263 17:12:43 -40.892445 0.035078 BFGS: 264 17:12:43 -40.893268 0.037949 BFGS: 265 17:12:43 -40.894074 0.040858 BFGS: 266 17:12:43 -40.894861 0.043731 BFGS: 267 17:12:43 -40.895629 0.046559 BFGS: 268 17:12:43 -40.896375 0.049286 BFGS: 269 17:12:43 -40.897099 0.051883 BFGS: 270 17:12:43 -40.897799 0.054297 BFGS: 271 17:12:43 -40.898475 0.056485 BFGS: 272 17:12:43 -40.899124 0.058390 BFGS: 273 17:12:44 -40.899745 0.059956 BFGS: 274 17:12:44 -40.900337 0.061115 BFGS: 275 17:12:44 -40.900899 0.061797 BFGS: 276 17:12:44 -40.901430 0.061924 BFGS: 277 17:12:44 -40.901929 0.061413 BFGS: 278 17:12:44 -40.902397 0.060177 BFGS: 279 17:12:44 -40.902834 0.058917 BFGS: 280 17:12:44 -40.903241 0.058297 BFGS: 281 17:12:44 -40.903621 0.056745 BFGS: 282 17:12:44 -40.903979 0.054154 BFGS: 283 17:12:44 -40.904321 0.050475 BFGS: 284 17:12:45 -40.904655 0.045747 BFGS: 285 17:12:45 -40.904993 0.045078 BFGS: 286 17:12:45 -40.905345 0.044690 BFGS: 287 17:12:45 -40.905723 0.043747 BFGS: 288 17:12:45 -40.906137 0.042342 BFGS: 289 17:12:45 -40.906593 0.040595 BFGS: 290 17:12:45 -40.907098 0.038648 BFGS: 291 17:12:45 -40.907655 0.037326 BFGS: 292 17:12:46 -40.908268 0.044738 BFGS: 293 17:12:46 -40.908936 0.052221 BFGS: 294 17:12:46 -40.909662 0.059710 BFGS: 295 17:12:46 -40.910445 0.067199 BFGS: 296 17:12:46 -40.911287 0.074714 BFGS: 297 17:12:46 -40.912187 0.082295 BFGS: 298 17:12:46 -40.913146 0.089994 BFGS: 299 17:12:47 -40.914163 0.097866 BFGS: 300 17:12:47 -40.915240 0.105977 BFGS: 301 17:12:47 -40.916378 0.117092 BFGS: 302 17:12:47 -40.917578 0.128870 BFGS: 303 17:12:47 -40.918841 0.141310 BFGS: 304 17:12:48 -40.920171 0.154522 BFGS: 305 17:12:48 -40.921574 0.168643 BFGS: 306 17:12:48 -40.923056 0.183858 BFGS: 307 17:12:48 -40.924630 0.200418 BFGS: 308 17:12:48 -40.926317 0.218699 BFGS: 309 17:12:48 -40.928156 0.239308 BFGS: 310 17:12:48 -40.930229 0.263405 BFGS: 311 17:12:48 -40.932665 0.292932 BFGS: 312 17:12:48 -40.935731 0.329940 BFGS: 313 17:12:48 -40.939366 0.387953 BFGS: 314 17:12:48 -40.942868 0.367901 BFGS: 315 17:12:48 -40.944691 0.391161 BFGS: 316 17:12:49 -40.947048 0.372850 BFGS: 317 17:12:49 -40.949128 0.360276 BFGS: 318 17:12:49 -40.951138 0.344516 BFGS: 319 17:12:49 -40.953066 0.325742 BFGS: 320 17:12:49 -40.954906 0.305099 BFGS: 321 17:12:49 -40.956653 0.282737 BFGS: 322 17:12:49 -40.958305 0.259271 BFGS: 323 17:12:49 -40.959861 0.235037 BFGS: 324 17:12:49 -40.961320 0.210433 BFGS: 325 17:12:49 -40.962683 0.185751 BFGS: 326 17:12:49 -40.963948 0.161245 BFGS: 327 17:12:49 -40.965116 0.137130 BFGS: 328 17:12:50 -40.966184 0.113574 BFGS: 329 17:12:50 -40.967153 0.090756 BFGS: 330 17:12:51 -40.968019 0.070953 BFGS: 331 17:12:51 -40.968781 0.056414 BFGS: 332 17:12:51 -40.969436 0.043910 BFGS: 333 17:12:52 -40.969982 0.034781 BFGS: 334 17:12:52 -40.970419 0.030912 BFGS: 335 17:12:52 -40.970746 0.032545 BFGS: 336 17:12:52 -40.970970 0.040196 BFGS: 337 17:12:53 -40.971113 0.047352 BFGS: 338 17:12:53 -40.971218 0.045206 BFGS: 339 17:12:53 -40.971709 0.042148 BFGS: 340 17:12:54 -40.972599 0.047337 BFGS: 341 17:12:54 -40.974321 0.106634 BFGS: 342 17:12:54 -40.975294 0.088706 BFGS: 343 17:12:54 -40.976135 0.094336 BFGS: 344 17:12:55 -40.976976 0.074880 BFGS: 345 17:12:55 -40.977790 0.088705 BFGS: 346 17:12:55 -40.978594 0.072530 BFGS: 347 17:12:55 -40.979386 0.084153 BFGS: 348 17:12:55 -40.980183 0.065074 BFGS: 349 17:12:55 -40.980968 0.085403 BFGS: 350 17:12:56 -40.981814 0.041674 BFGS: 351 17:12:56 -40.982568 0.145993 BFGS: 352 17:12:56 -40.983832 0.044601 BFGS: 353 17:12:56 -40.984900 0.101842 BFGS: 354 17:12:56 -40.985613 0.069338 BFGS: 355 17:12:56 -40.986174 0.050399 BFGS: 356 17:12:57 -40.986599 0.023921 BFGS: 357 17:12:57 -40.986896 0.045090 BFGS: 358 17:12:57 -40.987057 0.094689 BFGS: 359 17:12:57 -40.987299 0.020926 BFGS: 360 17:12:57 -40.987518 0.021928 BFGS: 361 17:12:57 -40.987846 0.025121 BFGS: 362 17:12:57 -40.988149 0.030880 BFGS: 363 17:12:57 -40.988446 0.023158 BFGS: 364 17:12:57 -40.988665 0.045211 BFGS: 365 17:12:58 -40.988843 0.120765 BFGS: 366 17:12:58 -40.988395 0.148108 BFGS: 367 17:12:58 -40.989171 0.037503 BFGS: 368 17:12:58 -40.989232 0.039200 BFGS: 369 17:12:59 -40.989378 0.037920 BFGS: 370 17:12:59 -40.989454 0.029490 BFGS: 371 17:12:59 -40.989571 0.026904 BFGS: 372 17:13:00 -40.989797 0.043166 BFGS: 373 17:13:00 -40.990178 0.049827 BFGS: 374 17:13:00 -40.990835 0.053341 BFGS: 375 17:13:00 -40.991528 0.058399 BFGS: 376 17:13:00 -40.991899 0.084159 BFGS: 377 17:13:00 -40.992003 0.078958 BFGS: 378 17:13:00 -40.992239 0.012110 BFGS: 379 17:13:00 -40.992326 0.043551 BFGS: 380 17:13:00 -40.992418 0.061219 BFGS: 381 17:13:00 -40.992591 0.110371 BFGS: 382 17:13:00 -40.992699 0.115919 BFGS: 383 17:13:00 -40.993012 0.122974 BFGS: 384 17:13:01 -40.993371 0.130474 BFGS: 385 17:13:01 -40.993853 0.133955 BFGS: 386 17:13:01 -40.994473 0.131315 BFGS: 387 17:13:01 -40.995254 0.123723 BFGS: 388 17:13:01 -40.996211 0.109989 BFGS: 389 17:13:02 -40.997383 0.093950 BFGS: 390 17:13:02 -40.998538 0.063090 BFGS: 391 17:13:02 -40.998899 0.067024 BFGS: 392 17:13:02 -40.999183 0.031291 BFGS: 393 17:13:03 -40.999341 0.015793 BFGS: 394 17:13:03 -40.999392 0.026635 BFGS: 395 17:13:03 -40.999416 0.019192 BFGS: 396 17:13:03 -40.999463 0.014640 BFGS: 397 17:13:03 -40.999493 0.013259 BFGS: 398 17:13:03 -40.999508 0.009982 BFGS: 399 17:13:03 -40.999516 0.010402 BFGS: 400 17:13:03 -40.999525 0.012418 BFGS: 401 17:13:04 -40.999545 0.014440 BFGS: 402 17:13:04 -40.999589 0.027881 BFGS: 403 17:13:04 -40.999667 0.027845 BFGS: 404 17:13:04 -40.999875 0.043368 BFGS: 405 17:13:04 -41.000325 0.047526 BFGS: 406 17:13:04 -41.000972 0.122183 BFGS: 407 17:13:04 -41.001958 0.169982 BFGS: 408 17:13:05 -41.002931 0.154349 BFGS: 409 17:13:05 -41.003742 0.158451 BFGS: 410 17:13:05 -41.004602 0.143387 BFGS: 411 17:13:05 -41.005455 0.131080 BFGS: 412 17:13:05 -41.006290 0.144743 BFGS: 413 17:13:05 -41.007134 0.097268 BFGS: 414 17:13:05 -41.007957 0.128933 BFGS: 415 17:13:05 -41.008735 0.123974 BFGS: 416 17:13:05 -41.009505 0.119085 BFGS: 417 17:13:06 -41.010192 0.106439 BFGS: 418 17:13:06 -41.010795 0.101324 BFGS: 419 17:13:06 -41.011217 0.069947 BFGS: 420 17:13:06 -41.011181 0.195767 BFGS: 421 17:13:06 -41.011670 0.073843 BFGS: 422 17:13:06 -41.011919 0.058575 BFGS: 423 17:13:06 -41.013220 0.073117 BFGS: 424 17:13:06 -41.014160 0.121829 BFGS: 425 17:13:06 -41.014960 0.100621 BFGS: 426 17:13:07 -41.015793 0.130374 BFGS: 427 17:13:07 -41.016705 0.065035 BFGS: 428 17:13:07 -41.017200 0.165362 BFGS: 429 17:13:07 -41.018041 0.120930 BFGS: 430 17:13:07 -41.018674 0.092012 BFGS: 431 17:13:07 -41.019182 0.096321 BFGS: 432 17:13:08 -41.019747 0.047079 BFGS: 433 17:13:08 -41.020163 0.091018 BFGS: 434 17:13:08 -41.020608 0.104377 BFGS: 435 17:13:08 -41.021139 0.091227 BFGS: 436 17:13:08 -41.021709 0.087988 BFGS: 437 17:13:08 -41.022366 0.062688 BFGS: 438 17:13:08 -41.022856 0.104757 BFGS: 439 17:13:08 -41.023573 0.048412 BFGS: 440 17:13:08 -41.023889 0.140840 BFGS: 441 17:13:08 -41.024463 0.043436 BFGS: 442 17:13:08 -41.024840 0.102683 BFGS: 443 17:13:08 -41.025103 0.027285 BFGS: 444 17:13:08 -41.025272 0.089558 BFGS: 445 17:13:08 -41.025592 0.047035 BFGS: 446 17:13:08 -41.025791 0.078414 BFGS: 447 17:13:08 -41.026043 0.016066 BFGS: 448 17:13:08 -41.026180 0.045066 BFGS: 449 17:13:08 -41.026293 0.033578 BFGS: 450 17:13:08 -41.026444 0.037900 BFGS: 451 17:13:08 -41.026588 0.062607 BFGS: 452 17:13:08 -41.026702 0.043868 BFGS: 453 17:13:08 -41.026798 0.024726 BFGS: 454 17:13:08 -41.026975 0.024322 BFGS: 455 17:13:08 -41.027121 0.038763 BFGS: 456 17:13:08 -41.027276 0.065919 BFGS: 457 17:13:08 -41.027437 0.025007 BFGS: 458 17:13:08 -41.027606 0.053175 BFGS: 459 17:13:08 -41.027784 0.050205 BFGS: 460 17:13:08 -41.027938 0.011641 BFGS: 461 17:13:08 -41.027825 0.167056 BFGS: 462 17:13:08 -41.028345 0.029800 BFGS: 463 17:13:08 -41.028618 0.024188 BFGS: 464 17:13:08 -41.029008 0.082371 BFGS: 465 17:13:08 -41.029313 0.078832 BFGS: 466 17:13:08 -41.029578 0.053207 BFGS: 467 17:13:08 -41.029512 0.143442 BFGS: 468 17:13:08 -41.029836 0.021850 BFGS: 469 17:13:08 -41.029917 0.021325 BFGS: 470 17:13:08 -41.030056 0.109993 BFGS: 471 17:13:08 -41.030229 0.014745 BFGS: 472 17:13:08 -41.030345 0.015666 BFGS: 473 17:13:08 -41.030142 0.203570 BFGS: 474 17:13:08 -41.030742 0.046971 BFGS: 475 17:13:08 -41.030960 0.037375 BFGS: 476 17:13:08 -41.030768 0.212679 BFGS: 477 17:13:08 -41.031388 0.030022 BFGS: 478 17:13:08 -41.031652 0.019619 BFGS: 479 17:13:08 -41.031674 0.228874 BFGS: 480 17:13:08 -41.032301 0.011221 BFGS: 481 17:13:08 -41.032661 0.021217 BFGS: 482 17:13:08 -41.032976 0.236441 BFGS: 483 17:13:08 -41.033679 0.022877 BFGS: 484 17:13:08 -41.034134 0.026659 BFGS: 485 17:13:08 -41.034306 0.243979 BFGS: 486 17:13:08 -41.035031 0.018286 BFGS: 487 17:13:08 -41.035363 0.024495 BFGS: 488 17:13:08 -41.035367 0.208418 BFGS: 489 17:13:08 -41.035964 0.022441 BFGS: 490 17:13:09 -41.036192 0.030721 BFGS: 491 17:13:09 -41.036329 0.150351 BFGS: 492 17:13:09 -41.036738 0.023735 BFGS: 493 17:13:09 -41.036974 0.034388 BFGS: 494 17:13:09 -41.037405 0.104424 BFGS: 495 17:13:09 -41.037780 0.013770 BFGS: 496 17:13:09 -41.038200 0.047422 BFGS: 497 17:13:09 -41.038555 0.051505 BFGS: 498 17:13:09 -41.039001 0.056194 BFGS: 499 17:13:09 -41.039265 0.035184 BFGS: 500 17:13:09 -41.039543 0.083639 BFGS: 501 17:13:09 -41.040132 0.026869 BFGS: 502 17:13:09 -41.040514 0.036978 BFGS: 503 17:13:09 -41.040914 0.031878 BFGS: 504 17:13:09 -41.041291 0.040229 BFGS: 505 17:13:09 -41.041772 0.039464 BFGS: 506 17:13:09 -41.042073 0.050614 BFGS: 507 17:13:09 -41.042452 0.066206 BFGS: 508 17:13:09 -41.042933 0.065060 BFGS: 509 17:13:09 -41.043487 0.054734 BFGS: 510 17:13:09 -41.044046 0.047655 BFGS: 511 17:13:09 -41.044622 0.036665 BFGS: 512 17:13:09 -41.045152 0.045941 BFGS: 513 17:13:09 -41.045797 0.016820 BFGS: 514 17:13:09 -41.046283 0.047386 BFGS: 515 17:13:09 -41.046835 0.060009 BFGS: 516 17:13:09 -41.047413 0.067452 BFGS: 517 17:13:09 -41.048031 0.069340 BFGS: 518 17:13:09 -41.048669 0.067500 BFGS: 519 17:13:09 -41.049335 0.063263 BFGS: 520 17:13:09 -41.049997 0.060927 BFGS: 521 17:13:09 -41.050703 0.053296 BFGS: 522 17:13:09 -41.051345 0.059347 BFGS: 523 17:13:09 -41.052098 0.042879 BFGS: 524 17:13:09 -41.052705 0.061410 BFGS: 525 17:13:09 -41.053474 0.043715 BFGS: 526 17:13:09 -41.054093 0.063675 BFGS: 527 17:13:09 -41.054791 0.062647 BFGS: 528 17:13:09 -41.055495 0.063022 BFGS: 529 17:13:09 -41.056206 0.059859 BFGS: 530 17:13:09 -41.056922 0.057424 BFGS: 531 17:13:09 -41.057641 0.051145 BFGS: 532 17:13:09 -41.058338 0.051989 BFGS: 533 17:13:09 -41.059076 0.031109 BFGS: 534 17:13:09 -41.059610 0.075121 BFGS: 535 17:13:09 -41.060291 0.067378 BFGS: 536 17:13:09 -41.060944 0.062819 BFGS: 537 17:13:09 -41.061598 0.049505 BFGS: 538 17:13:09 -41.062165 0.046660 BFGS: 539 17:13:09 -41.062737 0.021410 BFGS: 540 17:13:09 -41.063067 0.059195 BFGS: 541 17:13:09 -41.063268 0.107655 BFGS: 542 17:13:09 -41.063532 0.067921 BFGS: 543 17:13:09 -41.063623 0.033847 BFGS: 544 17:13:09 -41.063694 0.018442 BFGS: 545 17:13:09 -41.063762 0.028663 BFGS: 546 17:13:09 -41.063795 0.016896 BFGS: 547 17:13:09 -41.063847 0.030297 BFGS: 548 17:13:09 -41.063970 0.015183 BFGS: 549 17:13:09 -41.064094 0.017326 BFGS: 550 17:13:09 -41.064277 0.060850 BFGS: 551 17:13:09 -41.064125 0.130693 BFGS: 552 17:13:09 -41.064539 0.059007 BFGS: 553 17:13:09 -41.064710 0.046178 BFGS: 554 17:13:09 -41.064883 0.048832 BFGS: 555 17:13:09 -41.064972 0.006190 BFGS: 556 17:13:09 -41.065048 0.011665 BFGS: 557 17:13:09 -41.065075 0.008188 BFGS: 558 17:13:09 -41.065083 0.016565 BFGS: 559 17:13:09 -41.065087 0.015899 BFGS: 560 17:13:09 -41.065091 0.016047 BFGS: 561 17:13:09 -41.065097 0.014724 BFGS: 562 17:13:10 -41.065111 0.013701 BFGS: 563 17:13:10 -41.065142 0.011835 BFGS: 564 17:13:10 -41.065200 0.009321 BFGS: 565 17:13:10 -41.065286 0.010741 BFGS: 566 17:13:10 -41.065381 0.025467 BFGS: 567 17:13:10 -41.065416 0.007561 BFGS: 568 17:13:10 -41.065406 0.069735 BFGS: 569 17:13:10 -41.065445 0.034817 BFGS: 570 17:13:10 -41.065457 0.029276 BFGS: 571 17:13:10 -41.065508 0.012516 BFGS: 572 17:13:10 -41.065569 0.006892 BFGS: 573 17:13:10 -41.065700 0.014078 BFGS: 574 17:13:10 -41.065906 0.029846 BFGS: 575 17:13:10 -41.066255 0.067192 BFGS: 576 17:13:10 -41.066689 0.090290 BFGS: 577 17:13:10 -41.067032 0.064502 BFGS: 578 17:13:10 -41.067309 0.068640 BFGS: 579 17:13:10 -41.067448 0.021072 BFGS: 580 17:13:10 -41.067491 0.050998 BFGS: 581 17:13:10 -41.067506 0.017746 BFGS: 582 17:13:10 -41.067517 0.018758 BFGS: 583 17:13:10 -41.067522 0.022736 BFGS: 584 17:13:10 -41.067528 0.024116 BFGS: 585 17:13:10 -41.067540 0.022893 BFGS: 586 17:13:10 -41.067562 0.018704 BFGS: 587 17:13:10 -41.067600 0.013423 BFGS: 588 17:13:10 -41.067647 0.008767 BFGS: 589 17:13:10 -41.067685 0.004756 BFGS: 590 17:13:10 -41.067707 0.004613 BFGS: 591 17:13:10 -41.067720 0.025834 BFGS: 592 17:13:10 -41.067730 0.008383 BFGS: 593 17:13:10 -41.067747 0.012411 BFGS: 594 17:13:10 -41.067803 0.029532 BFGS: 595 17:13:10 -41.068007 0.070777 BFGS: 596 17:13:10 -41.068217 0.087858 BFGS: 597 17:13:10 -41.068449 0.090430 BFGS: 598 17:13:10 -41.068700 0.088099 BFGS: 599 17:13:10 -41.068954 0.079879 BFGS: 600 17:13:10 -41.069204 0.072846 BFGS: 601 17:13:10 -41.069456 0.068712 BFGS: 602 17:13:10 -41.069713 0.067067 BFGS: 603 17:13:10 -41.069978 0.066743 BFGS: 604 17:13:10 -41.070250 0.067172 BFGS: 605 17:13:10 -41.070530 0.067675 BFGS: 606 17:13:10 -41.070817 0.068370 BFGS: 607 17:13:10 -41.071111 0.068384 BFGS: 608 17:13:10 -41.071407 0.069186 BFGS: 609 17:13:10 -41.071707 0.070769 BFGS: 610 17:13:10 -41.072003 0.069572 BFGS: 611 17:13:10 -41.072302 0.074654 BFGS: 612 17:13:10 -41.072598 0.074683 BFGS: 613 17:13:11 -41.072893 0.076839 BFGS: 614 17:13:11 -41.073181 0.075425 BFGS: 615 17:13:11 -41.073462 0.076594 BFGS: 616 17:13:11 -41.073731 0.072136 BFGS: 617 17:13:11 -41.073987 0.075335 BFGS: 618 17:13:11 -41.074221 0.064158 BFGS: 619 17:13:11 -41.074437 0.071203 BFGS: 620 17:13:11 -41.074625 0.059861 BFGS: 621 17:13:11 -41.074784 0.060401 BFGS: 622 17:13:11 -41.074907 0.049334 BFGS: 623 17:13:11 -41.074987 0.048751 BFGS: 624 17:13:11 -41.075015 0.028118 BFGS: 625 17:13:11 -41.075026 0.044370 BFGS: 626 17:13:11 -41.075048 0.046973 BFGS: 627 17:13:11 -41.075152 0.047549 BFGS: 628 17:13:11 -41.075247 0.040089 BFGS: 629 17:13:11 -41.075357 0.031742 BFGS: 630 17:13:11 -41.075508 0.036071 BFGS: 631 17:13:11 -41.075730 0.040050 BFGS: 632 17:13:11 -41.075913 0.091244 BFGS: 633 17:13:11 -41.075938 0.052079 BFGS: 634 17:13:11 -41.076102 0.023113 BFGS: 635 17:13:12 -41.076242 0.026974 BFGS: 636 17:13:12 -41.076321 0.043919 BFGS: 637 17:13:12 -41.076388 0.057288 BFGS: 638 17:13:12 -41.076470 0.032997 BFGS: 639 17:13:12 -41.076536 0.061785 BFGS: 640 17:13:12 -41.076608 0.018521 BFGS: 641 17:13:12 -41.076633 0.023252 BFGS: 642 17:13:12 -41.076666 0.027218 BFGS: 643 17:13:12 -41.076712 0.024109 BFGS: 644 17:13:12 -41.076765 0.024087 BFGS: 645 17:13:12 -41.076796 0.014974 BFGS: 646 17:13:12 -41.076641 0.100391 BFGS: 647 17:13:12 -41.076812 0.007444 BFGS: 648 17:13:12 -41.076819 0.006540 BFGS: 649 17:13:12 -41.076794 0.056245 BFGS: 650 17:13:12 -41.076830 0.005392 BFGS: 651 17:13:12 -41.076835 0.007701 BFGS: 652 17:13:13 -41.076836 0.030597 BFGS: 653 17:13:13 -41.076844 0.010048 BFGS: 654 17:13:13 -41.076847 0.009452 BFGS: 655 17:13:13 -41.076857 0.012155 BFGS: 656 17:13:13 -41.076861 0.005952 BFGS: 657 17:13:13 -41.076865 0.004899 BFGS: 658 17:13:13 -41.076867 0.004069 BFGS: 659 17:13:13 -41.076870 0.005431 BFGS: 660 17:13:13 -41.076875 0.006861 BFGS: 661 17:13:13 -41.076879 0.004775 BFGS: 662 17:13:13 -41.076886 0.007988 BFGS: 663 17:13:13 -41.076896 0.006047 BFGS: 664 17:13:13 -41.076915 0.026538 BFGS: 665 17:13:13 -41.076933 0.006497 BFGS: 666 17:13:13 -41.076969 0.005639 BFGS: 667 17:13:13 -41.076578 0.165426 BFGS: 668 17:13:14 -41.077040 0.044224 BFGS: 669 17:13:14 -41.077071 0.026198 BFGS: 670 17:13:14 -41.077113 0.009996 BFGS: 671 17:13:14 -41.077174 0.018952 BFGS: 672 17:13:14 -41.077220 0.047448 BFGS: 673 17:13:14 -41.077269 0.029123 BFGS: 674 17:13:14 -41.077373 0.024609 BFGS: 675 17:13:14 -41.077585 0.091045 BFGS: 676 17:13:14 -41.077881 0.026271 BFGS: 677 17:13:14 -41.078193 0.026795 BFGS: 678 17:13:14 -41.078483 0.036362 BFGS: 679 17:13:14 -41.078739 0.037808 BFGS: 680 17:13:14 -41.078967 0.037940 BFGS: 681 17:13:14 -41.079175 0.036852 BFGS: 682 17:13:14 -41.079366 0.036537 BFGS: 683 17:13:14 -41.079543 0.032875 BFGS: 684 17:13:14 -41.079702 0.040439 BFGS: 685 17:13:15 -41.079856 0.030451 BFGS: 686 17:13:15 -41.079993 0.039230 BFGS: 687 17:13:15 -41.080120 0.039074 BFGS: 688 17:13:15 -41.080236 0.040792 BFGS: 689 17:13:15 -41.080343 0.040520 BFGS: 690 17:13:15 -41.080440 0.041083 BFGS: 691 17:13:15 -41.080528 0.039920 BFGS: 692 17:13:15 -41.080608 0.040583 BFGS: 693 17:13:15 -41.080679 0.037289 BFGS: 694 17:13:15 -41.080742 0.041801 BFGS: 695 17:13:15 -41.080798 0.032819 BFGS: 696 17:13:15 -41.080845 0.043069 BFGS: 697 17:13:15 -41.080888 0.042290 BFGS: 698 17:13:15 -41.080925 0.045195 BFGS: 699 17:13:15 -41.080960 0.044460 BFGS: 700 17:13:15 -41.080996 0.046640 BFGS: 701 17:13:15 -41.081037 0.042994 BFGS: 702 17:13:15 -41.081086 0.051061 BFGS: 703 17:13:15 -41.081153 0.038099 BFGS: 704 17:13:16 -41.081223 0.068683 BFGS: 705 17:13:16 -41.081365 0.040177 BFGS: 706 17:13:16 -41.081455 0.036229 BFGS: 707 17:13:16 -41.081517 0.014085 BFGS: 708 17:13:16 -41.081486 0.075393 BFGS: 709 17:13:16 -41.081575 0.024684 BFGS: 710 17:13:16 -41.081619 0.016091 BFGS: 711 17:13:16 -41.081689 0.017817 BFGS: 712 17:13:16 -41.081756 0.025428 BFGS: 713 17:13:16 -41.081819 0.032166 BFGS: 714 17:13:16 -41.081886 0.034054 BFGS: 715 17:13:16 -41.081965 0.031190 BFGS: 716 17:13:16 -41.082056 0.026732 BFGS: 717 17:13:16 -41.082150 0.020185 BFGS: 718 17:13:16 -41.082228 0.012672 BFGS: 719 17:13:16 -41.082274 0.014973 BFGS: 720 17:13:16 -41.082224 0.059597 BFGS: 721 17:13:16 -41.082290 0.012616 BFGS: 722 17:13:16 -41.082295 0.004706 BFGS: 723 17:13:16 -41.082299 0.004701 BFGS: 724 17:13:16 -41.082300 0.007002 BFGS: 725 17:13:16 -41.082301 0.002622 BFGS: 726 17:13:17 -41.082302 0.000863 BFGS: 727 17:13:17 -41.082302 0.000698 BFGS: 728 17:13:17 -41.082302 0.000631 BFGS: 729 17:13:17 -41.082302 0.000663 BFGS: 730 17:13:17 -41.082302 0.000751 BFGS: 731 17:13:17 -41.082302 0.000779 BFGS: 732 17:13:17 -41.082302 0.000501 BFGS: 733 17:13:17 -41.082303 0.000226 BFGS: 734 17:13:17 -41.082303 0.000193 BFGS: 735 17:13:17 -41.082303 0.000146 BFGS: 736 17:13:17 -41.082303 0.000052 BFGS: 737 17:13:17 -41.082303 0.000004 BFGS: 738 17:13:17 -41.082303 0.000011 BFGS: 739 17:13:17 -41.082303 0.000017 BFGS: 740 17:13:17 -41.082303 0.000012 BFGS: 741 17:13:17 -41.082303 0.000003 BFGS: 742 17:13:17 -41.082303 0.000000 BFGS: 743 17:13:17 -41.082303 0.000000 BFGS: 744 17:13:17 -41.082303 0.000000 Minimization converged after 744 steps. Maximum force component: 2.6491300517500693e-09 eV/Angstrom Maximum stress component: 3.3222750450941557e-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([[8.829873486052989, 1.5771230565812827e-35, 0.0], [2.316104638060088e-34, 10.455990189876786, 0.0], [0.0, 0.0, 8.812436708429505]]) forces = [[-6.35822466e-10 -1.44160166e-09 -1.63789761e-09] [ 6.35822466e-10 1.44160166e-09 -1.63789761e-09] [ 6.35822466e-10 -1.44160166e-09 1.63789761e-09] [-6.35822466e-10 1.44160166e-09 1.63789761e-09] [ 6.35822466e-10 1.44160166e-09 1.63789761e-09] [-6.35822466e-10 -1.44160166e-09 1.63789761e-09] [-6.35822466e-10 1.44160166e-09 -1.63789761e-09] [ 6.35822466e-10 -1.44160166e-09 -1.63789761e-09] [ 2.64913005e-09 -2.91170613e-10 1.51974563e-09] [-2.64913005e-09 2.91170613e-10 1.51974563e-09] [-2.64913005e-09 -2.91170613e-10 -1.51974563e-09] [ 2.64913005e-09 2.91170613e-10 -1.51974563e-09] [-2.64913005e-09 2.91170613e-10 -1.51974563e-09] [ 2.64913005e-09 -2.91170613e-10 -1.51974563e-09] [ 2.64913005e-09 2.91170613e-10 1.51974563e-09] [-2.64913005e-09 -2.91170613e-10 1.51974563e-09] [-2.00257977e-09 1.85514393e-09 1.73876334e-10] [ 2.00257977e-09 -1.85514393e-09 1.73876334e-10] [ 2.00257977e-09 1.85514393e-09 -1.73876334e-10] [-2.00257977e-09 -1.85514393e-09 -1.73876334e-10] [ 2.00257977e-09 -1.85514393e-09 -1.73876334e-10] [-2.00257977e-09 1.85514393e-09 -1.73876334e-10] [-2.00257977e-09 -1.85514393e-09 1.73876334e-10] [ 2.00257977e-09 1.85514393e-09 1.73876334e-10]] stress = [-2.44854238e-11 -3.32227505e-11 -8.54749266e-12 0.00000000e+00 0.00000000e+00 -4.92643991e-46] energy per atom = -1.6031200364828375 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0