element(s): ['O'] AFLOW prototype label: A_mC16_12_2ij Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8714', '0.72872376', '0.90691435', '149.5346', '0.035798797', '0.8320927', '0.27785058', '0.13359954', '0.37903066', '0.26389389', '0.84925787'] 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 = [[0.7962939 0. 0.76049511] [0.85574896 0. 0.57789838] [0.97022721 0.76389389 0.09119655]] spacegroup = 12 cell = [[9.5678, 0, 0], [0, 6.4648, 0], [-2.4667174184809, 0, 3.7823205228224]] ========================================= Step Time Energy fmax BFGS: 0 15:20:42 -30.237391 3.221350 BFGS: 1 15:20:42 -29.020706 7.036168 BFGS: 2 15:20:42 -30.681619 0.824144 BFGS: 3 15:20:42 -30.716651 0.793908 BFGS: 4 15:20:42 -30.863893 0.819237 BFGS: 5 15:20:42 -31.006951 1.324770 BFGS: 6 15:20:42 -31.250458 1.282101 BFGS: 7 15:20:42 -31.527500 1.577361 BFGS: 8 15:20:42 -31.922397 1.984828 BFGS: 9 15:20:42 -32.187478 4.185605 BFGS: 10 15:20:42 -33.347494 3.223659 BFGS: 11 15:20:42 -33.836799 2.860368 BFGS: 12 15:20:42 -34.568063 2.410927 BFGS: 13 15:20:42 -35.207641 2.123811 BFGS: 14 15:20:43 -35.765962 2.067858 BFGS: 15 15:20:43 -36.250405 1.982983 BFGS: 16 15:20:43 -36.662515 1.855687 BFGS: 17 15:20:43 -37.006450 1.730897 BFGS: 18 15:20:43 -37.290803 1.683517 BFGS: 19 15:20:43 -37.531099 1.640812 BFGS: 20 15:20:43 -37.738856 1.601634 BFGS: 21 15:20:43 -37.922695 1.565119 BFGS: 22 15:20:43 -38.088989 1.530630 BFGS: 23 15:20:43 -38.242393 1.497704 BFGS: 24 15:20:43 -38.386279 1.466008 BFGS: 25 15:20:43 -38.523077 1.435304 BFGS: 26 15:20:43 -38.654528 1.405421 BFGS: 27 15:20:43 -38.781881 1.376239 BFGS: 28 15:20:43 -38.906029 1.347672 BFGS: 29 15:20:43 -39.027611 1.319656 BFGS: 30 15:20:43 -39.147085 1.292147 BFGS: 31 15:20:43 -39.264774 1.265113 BFGS: 32 15:20:43 -39.380908 1.238529 BFGS: 33 15:20:43 -39.495645 1.212380 BFGS: 34 15:20:43 -39.609092 1.186650 BFGS: 35 15:20:43 -39.721320 1.161332 BFGS: 36 15:20:43 -39.832369 1.136417 BFGS: 37 15:20:43 -39.942261 1.111901 BFGS: 38 15:20:44 -40.051001 1.087778 BFGS: 39 15:20:44 -40.158583 1.064046 BFGS: 40 15:20:44 -40.264996 1.040701 BFGS: 41 15:20:44 -40.370220 1.017741 BFGS: 42 15:20:44 -40.474233 0.995164 BFGS: 43 15:20:44 -40.577010 0.972968 BFGS: 44 15:20:44 -40.678527 0.951150 BFGS: 45 15:20:44 -40.778758 0.929709 BFGS: 46 15:20:44 -40.877678 0.908642 BFGS: 47 15:20:44 -40.975263 0.887946 BFGS: 48 15:20:44 -41.071491 0.867621 BFGS: 49 15:20:44 -41.166341 0.847662 BFGS: 50 15:20:44 -41.259794 0.828068 BFGS: 51 15:20:44 -41.351833 0.808835 BFGS: 52 15:20:44 -41.442444 0.789959 BFGS: 53 15:20:44 -41.531615 0.771439 BFGS: 54 15:20:44 -41.619335 0.753271 BFGS: 55 15:20:44 -41.705596 0.735450 BFGS: 56 15:20:44 -41.790392 0.717974 BFGS: 57 15:20:44 -41.873720 0.701918 BFGS: 58 15:20:44 -41.955577 0.687950 BFGS: 59 15:20:44 -42.035963 0.674179 BFGS: 60 15:20:44 -42.114879 0.660603 BFGS: 61 15:20:45 -42.192330 0.647224 BFGS: 62 15:20:45 -42.268320 0.634042 BFGS: 63 15:20:45 -42.342856 0.622879 BFGS: 64 15:20:45 -42.415945 0.615009 BFGS: 65 15:20:45 -42.487596 0.606993 BFGS: 66 15:20:45 -42.557819 0.598853 BFGS: 67 15:20:45 -42.626626 0.590608 BFGS: 68 15:20:45 -42.694030 0.582275 BFGS: 69 15:20:45 -42.760042 0.573872 BFGS: 70 15:20:45 -42.824677 0.565412 BFGS: 71 15:20:45 -42.887950 0.556911 BFGS: 72 15:20:45 -42.949877 0.548380 BFGS: 73 15:20:45 -43.010472 0.539832 BFGS: 74 15:20:45 -43.069753 0.531278 BFGS: 75 15:20:45 -43.127736 0.522728 BFGS: 76 15:20:45 -43.184439 0.514191 BFGS: 77 15:20:45 -43.239879 0.505675 BFGS: 78 15:20:45 -43.294075 0.497190 BFGS: 79 15:20:45 -43.347044 0.488740 BFGS: 80 15:20:45 -43.398805 0.480335 BFGS: 81 15:20:45 -43.449377 0.471978 BFGS: 82 15:20:45 -43.498777 0.463677 BFGS: 83 15:20:45 -43.547026 0.455435 BFGS: 84 15:20:45 -43.594142 0.447258 BFGS: 85 15:20:45 -43.640143 0.439149 BFGS: 86 15:20:45 -43.685049 0.431113 BFGS: 87 15:20:45 -43.728879 0.423152 BFGS: 88 15:20:45 -43.771650 0.415270 BFGS: 89 15:20:45 -43.813382 0.407470 BFGS: 90 15:20:45 -43.854094 0.399754 BFGS: 91 15:20:46 -43.893804 0.392124 BFGS: 92 15:20:46 -43.932530 0.384582 BFGS: 93 15:20:46 -43.970291 0.377130 BFGS: 94 15:20:46 -44.007105 0.369769 BFGS: 95 15:20:46 -44.042989 0.362501 BFGS: 96 15:20:46 -44.077963 0.355326 BFGS: 97 15:20:46 -44.112042 0.348246 BFGS: 98 15:20:46 -44.145245 0.341261 BFGS: 99 15:20:46 -44.177589 0.334372 BFGS: 100 15:20:46 -44.209090 0.327580 BFGS: 101 15:20:46 -44.239766 0.320884 BFGS: 102 15:20:46 -44.269634 0.314285 BFGS: 103 15:20:46 -44.298709 0.307783 BFGS: 104 15:20:46 -44.327008 0.301378 BFGS: 105 15:20:46 -44.354546 0.295070 BFGS: 106 15:20:46 -44.381341 0.288858 BFGS: 107 15:20:46 -44.407406 0.282743 BFGS: 108 15:20:46 -44.432757 0.276724 BFGS: 109 15:20:46 -44.457409 0.270801 BFGS: 110 15:20:46 -44.481378 0.264973 BFGS: 111 15:20:46 -44.504677 0.259240 BFGS: 112 15:20:46 -44.527321 0.253601 BFGS: 113 15:20:46 -44.549324 0.248055 BFGS: 114 15:20:46 -44.570700 0.242602 BFGS: 115 15:20:46 -44.591462 0.237241 BFGS: 116 15:20:46 -44.611624 0.231971 BFGS: 117 15:20:46 -44.631199 0.226792 BFGS: 118 15:20:46 -44.650201 0.221703 BFGS: 119 15:20:46 -44.668641 0.216702 BFGS: 120 15:20:46 -44.686532 0.211790 BFGS: 121 15:20:46 -44.703887 0.206964 BFGS: 122 15:20:46 -44.720717 0.202225 BFGS: 123 15:20:46 -44.737035 0.197570 BFGS: 124 15:20:46 -44.752852 0.193000 BFGS: 125 15:20:46 -44.768179 0.188513 BFGS: 126 15:20:46 -44.783028 0.184109 BFGS: 127 15:20:46 -44.797409 0.179786 BFGS: 128 15:20:47 -44.811334 0.175543 BFGS: 129 15:20:47 -44.824813 0.171379 BFGS: 130 15:20:47 -44.837857 0.167294 BFGS: 131 15:20:47 -44.850475 0.163285 BFGS: 132 15:20:47 -44.862677 0.159353 BFGS: 133 15:20:47 -44.874474 0.155497 BFGS: 134 15:20:47 -44.885874 0.151714 BFGS: 135 15:20:47 -44.896888 0.148004 BFGS: 136 15:20:47 -44.907525 0.144366 BFGS: 137 15:20:47 -44.917793 0.140800 BFGS: 138 15:20:47 -44.927701 0.137303 BFGS: 139 15:20:47 -44.937259 0.133875 BFGS: 140 15:20:47 -44.946475 0.130515 BFGS: 141 15:20:47 -44.955356 0.127222 BFGS: 142 15:20:47 -44.963912 0.123995 BFGS: 143 15:20:47 -44.972150 0.120832 BFGS: 144 15:20:47 -44.980078 0.117733 BFGS: 145 15:20:47 -44.987703 0.114697 BFGS: 146 15:20:47 -44.995034 0.111723 BFGS: 147 15:20:47 -45.002078 0.108809 BFGS: 148 15:20:47 -45.008841 0.105955 BFGS: 149 15:20:47 -45.015332 0.103159 BFGS: 150 15:20:47 -45.021556 0.100421 BFGS: 151 15:20:47 -45.027521 0.097740 BFGS: 152 15:20:47 -45.033233 0.095114 BFGS: 153 15:20:47 -45.038699 0.092543 BFGS: 154 15:20:47 -45.043925 0.090026 BFGS: 155 15:20:47 -45.048918 0.087561 BFGS: 156 15:20:47 -45.053683 0.085147 BFGS: 157 15:20:47 -45.058226 0.082784 BFGS: 158 15:20:47 -45.062554 0.080471 BFGS: 159 15:20:47 -45.066672 0.078206 BFGS: 160 15:20:47 -45.070586 0.075989 BFGS: 161 15:20:47 -45.074300 0.073818 BFGS: 162 15:20:47 -45.077821 0.071692 BFGS: 163 15:20:47 -45.081154 0.069611 BFGS: 164 15:20:47 -45.084304 0.067574 BFGS: 165 15:20:47 -45.087275 0.065578 BFGS: 166 15:20:47 -45.090074 0.063624 BFGS: 167 15:20:47 -45.092704 0.061709 BFGS: 168 15:20:47 -45.095170 0.059834 BFGS: 169 15:20:47 -45.097478 0.057996 BFGS: 170 15:20:47 -45.099631 0.056194 BFGS: 171 15:20:47 -45.101633 0.054428 BFGS: 172 15:20:47 -45.103490 0.052695 BFGS: 173 15:20:47 -45.105206 0.050994 BFGS: 174 15:20:47 -45.106784 0.049324 BFGS: 175 15:20:47 -45.108230 0.047684 BFGS: 176 15:20:47 -45.109546 0.046070 BFGS: 177 15:20:47 -45.110736 0.044481 BFGS: 178 15:20:47 -45.111806 0.042915 BFGS: 179 15:20:47 -45.112758 0.041369 BFGS: 180 15:20:47 -45.113597 0.039840 BFGS: 181 15:20:48 -45.114326 0.038323 BFGS: 182 15:20:48 -45.114949 0.036814 BFGS: 183 15:20:48 -45.115471 0.035307 BFGS: 184 15:20:48 -45.115895 0.033793 BFGS: 185 15:20:48 -45.116227 0.032259 BFGS: 186 15:20:48 -45.116472 0.030684 BFGS: 187 15:20:48 -45.116640 0.029032 BFGS: 188 15:20:48 -45.116749 0.027212 BFGS: 189 15:20:48 -45.116828 0.025981 BFGS: 190 15:20:48 -45.117052 0.022720 BFGS: 191 15:20:48 -45.117502 0.016174 BFGS: 192 15:20:48 -45.118419 0.028170 BFGS: 193 15:20:48 -45.119888 0.210228 BFGS: 194 15:20:48 -45.120953 0.128749 BFGS: 195 15:20:48 -45.121719 0.114005 BFGS: 196 15:20:48 -45.122345 0.092304 BFGS: 197 15:20:48 -45.122879 0.086135 BFGS: 198 15:20:48 -45.123333 0.069506 BFGS: 199 15:20:48 -45.123716 0.068820 BFGS: 200 15:20:48 -45.124026 0.045888 BFGS: 201 15:20:48 -45.124267 0.060464 BFGS: 202 15:20:48 -45.124444 0.023661 BFGS: 203 15:20:48 -45.124569 0.048065 BFGS: 204 15:20:48 -45.124689 0.026464 BFGS: 205 15:20:48 -45.124982 0.032925 BFGS: 206 15:20:48 -45.125446 0.030315 BFGS: 207 15:20:48 -45.125743 0.035088 BFGS: 208 15:20:48 -45.125921 0.095602 BFGS: 209 15:20:48 -45.126504 0.026690 BFGS: 210 15:20:48 -45.127562 0.129162 BFGS: 211 15:20:48 -45.128661 0.048218 BFGS: 212 15:20:48 -45.129355 0.123937 BFGS: 213 15:20:48 -45.130039 0.014772 BFGS: 214 15:20:48 -45.130283 0.023075 BFGS: 215 15:20:48 -45.130393 0.026817 BFGS: 216 15:20:48 -45.130428 0.016274 BFGS: 217 15:20:48 -45.130445 0.021552 BFGS: 218 15:20:48 -45.130491 0.024556 BFGS: 219 15:20:48 -45.130613 0.027791 BFGS: 220 15:20:48 -45.130889 0.023150 BFGS: 221 15:20:48 -45.131340 0.025579 BFGS: 222 15:20:48 -45.131953 0.074306 BFGS: 223 15:20:48 -45.132765 0.123597 BFGS: 224 15:20:48 -45.133749 0.080885 BFGS: 225 15:20:48 -45.134199 0.120059 BFGS: 226 15:20:48 -45.134513 0.092208 BFGS: 227 15:20:48 -45.134716 0.096466 BFGS: 228 15:20:48 -45.134864 0.082866 BFGS: 229 15:20:48 -45.134987 0.080285 BFGS: 230 15:20:48 -45.135146 0.065944 BFGS: 231 15:20:48 -45.135508 0.057988 BFGS: 232 15:20:48 -45.136185 0.039644 BFGS: 233 15:20:48 -45.137094 0.047013 BFGS: 234 15:20:48 -45.138076 0.016291 BFGS: 235 15:20:48 -45.138856 0.061633 BFGS: 236 15:20:49 -45.139632 0.043291 BFGS: 237 15:20:49 -45.140253 0.038921 BFGS: 238 15:20:49 -45.140791 0.026430 BFGS: 239 15:20:49 -45.141238 0.025949 BFGS: 240 15:20:49 -45.141630 0.014459 BFGS: 241 15:20:49 -45.141935 0.021760 BFGS: 242 15:20:49 -45.142203 0.011520 BFGS: 243 15:20:49 -45.142391 0.011072 BFGS: 244 15:20:49 -45.142534 0.012033 BFGS: 245 15:20:49 -45.142616 0.010076 BFGS: 246 15:20:49 -45.142654 0.025059 BFGS: 247 15:20:49 -45.142673 0.019693 BFGS: 248 15:20:49 -45.142759 0.021730 BFGS: 249 15:20:49 -45.142960 0.018608 BFGS: 250 15:20:49 -45.143312 0.012696 BFGS: 251 15:20:49 -45.143866 0.044887 BFGS: 252 15:20:49 -45.143981 0.191481 BFGS: 253 15:20:49 -45.144381 0.049073 BFGS: 254 15:20:49 -45.144583 0.037732 BFGS: 255 15:20:49 -45.144828 0.100172 BFGS: 256 15:20:49 -45.144934 0.028684 BFGS: 257 15:20:49 -45.145011 0.022566 BFGS: 258 15:20:49 -45.145088 0.046739 BFGS: 259 15:20:49 -45.145121 0.006101 BFGS: 260 15:20:49 -45.145136 0.007964 BFGS: 261 15:20:49 -45.145149 0.008141 BFGS: 262 15:20:49 -45.145160 0.005374 BFGS: 263 15:20:49 -45.145180 0.011656 BFGS: 264 15:20:49 -45.145214 0.022768 BFGS: 265 15:20:49 -45.145263 0.029912 BFGS: 266 15:20:49 -45.145347 0.043415 BFGS: 267 15:20:49 -45.145365 0.100815 BFGS: 268 15:20:49 -45.145495 0.022699 BFGS: 269 15:20:49 -45.145582 0.004138 BFGS: 270 15:20:49 -45.145198 0.172614 BFGS: 271 15:20:49 -45.145610 0.051559 BFGS: 272 15:20:49 -45.145581 0.038037 BFGS: 273 15:20:49 -45.145663 0.009653 BFGS: 274 15:20:50 -45.145686 0.037267 BFGS: 275 15:20:50 -45.145711 0.029832 BFGS: 276 15:20:50 -45.145756 0.035750 BFGS: 277 15:20:50 -45.145792 0.022609 BFGS: 278 15:20:50 -45.145788 0.061467 BFGS: 279 15:20:50 -45.145843 0.022825 BFGS: 280 15:20:50 -45.145862 0.007710 BFGS: 281 15:20:50 -45.145871 0.013410 BFGS: 282 15:20:50 -45.145881 0.005870 BFGS: 283 15:20:50 -45.145895 0.005198 BFGS: 284 15:20:50 -45.145904 0.003698 BFGS: 285 15:20:50 -45.145913 0.009337 BFGS: 286 15:20:50 -45.145921 0.010433 BFGS: 287 15:20:50 -45.145933 0.011636 BFGS: 288 15:20:50 -45.145939 0.036295 BFGS: 289 15:20:50 -45.145932 0.015148 BFGS: 290 15:20:50 -45.145962 0.022359 BFGS: 291 15:20:50 -45.145973 0.021464 BFGS: 292 15:20:50 -45.146138 0.029204 BFGS: 293 15:20:50 -45.146250 0.051439 BFGS: 294 15:20:50 -45.146345 0.049730 BFGS: 295 15:20:50 -45.146414 0.013166 BFGS: 296 15:20:50 -45.146449 0.043211 BFGS: 297 15:20:50 -45.146470 0.011070 BFGS: 298 15:20:50 -45.146485 0.009137 BFGS: 299 15:20:50 -45.146507 0.024073 BFGS: 300 15:20:50 -45.146519 0.012242 BFGS: 301 15:20:50 -45.146528 0.011275 BFGS: 302 15:20:50 -45.146539 0.007506 BFGS: 303 15:20:50 -45.146553 0.004071 BFGS: 304 15:20:50 -45.146568 0.004330 BFGS: 305 15:20:50 -45.146573 0.026819 BFGS: 306 15:20:50 -45.146577 0.020862 BFGS: 307 15:20:50 -45.146588 0.004578 BFGS: 308 15:20:50 -45.146598 0.006313 BFGS: 309 15:20:50 -45.146610 0.006427 BFGS: 310 15:20:50 -45.146612 0.004159 BFGS: 311 15:20:51 -45.146613 0.004341 BFGS: 312 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0.027306 BFGS: 338 15:20:51 -45.150190 0.015631 BFGS: 339 15:20:51 -45.150210 0.022114 BFGS: 340 15:20:51 -45.150229 0.020723 BFGS: 341 15:20:51 -45.150265 0.014703 BFGS: 342 15:20:51 -45.150245 0.070533 BFGS: 343 15:20:51 -45.150341 0.041107 BFGS: 344 15:20:51 -45.150352 0.031989 BFGS: 345 15:20:51 -45.150420 0.009034 BFGS: 346 15:20:51 -45.150415 0.062389 BFGS: 347 15:20:51 -45.150448 0.017503 BFGS: 348 15:20:51 -45.150458 0.016074 BFGS: 349 15:20:51 -45.150492 0.023407 BFGS: 350 15:20:51 -45.150508 0.011689 BFGS: 351 15:20:51 -45.150532 0.015484 BFGS: 352 15:20:51 -45.150560 0.019422 BFGS: 353 15:20:51 -45.150586 0.032575 BFGS: 354 15:20:51 -45.150691 0.028456 BFGS: 355 15:20:51 -45.150843 0.030696 BFGS: 356 15:20:51 -45.150997 0.047711 BFGS: 357 15:20:51 -45.151241 0.038228 BFGS: 358 15:20:51 -45.151464 0.025650 BFGS: 359 15:20:51 -45.151687 0.021780 BFGS: 360 15:20:51 -45.151921 0.015068 BFGS: 361 15:20:51 -45.152118 0.028323 BFGS: 362 15:20:51 -45.152359 0.022440 BFGS: 363 15:20:51 -45.152585 0.023406 BFGS: 364 15:20:51 -45.152822 0.020269 BFGS: 365 15:20:51 -45.153049 0.017023 BFGS: 366 15:20:51 -45.153268 0.015477 BFGS: 367 15:20:51 -45.153489 0.009455 BFGS: 368 15:20:51 -45.153664 0.016776 BFGS: 369 15:20:51 -45.153856 0.011378 BFGS: 370 15:20:51 -45.154009 0.011773 BFGS: 371 15:20:51 -45.154154 0.014485 BFGS: 372 15:20:51 -45.154264 0.012530 BFGS: 373 15:20:51 -45.154345 0.024484 BFGS: 374 15:20:51 -45.154388 0.028341 BFGS: 375 15:20:51 -45.154398 0.028746 BFGS: 376 15:20:51 -45.154411 0.048128 BFGS: 377 15:20:51 -45.154446 0.048059 BFGS: 378 15:20:51 -45.154700 0.081796 BFGS: 379 15:20:51 -45.155351 0.136602 BFGS: 380 15:20:51 -45.134386 1.259364 BFGS: 381 15:20:51 -45.148912 0.768906 BFGS: 382 15:20:51 -45.151256 0.656801 BFGS: 383 15:20:51 -45.154669 0.441455 BFGS: 384 15:20:51 -45.156489 0.266196 BFGS: 385 15:20:51 -45.157584 0.075260 BFGS: 386 15:20:51 -45.157645 0.068248 BFGS: 387 15:20:51 -45.157880 0.007385 BFGS: 388 15:20:51 -45.157993 0.027749 BFGS: 389 15:20:51 -45.158101 0.067262 BFGS: 390 15:20:51 -45.158186 0.066898 BFGS: 391 15:20:51 -45.158314 0.056382 BFGS: 392 15:20:51 -45.158452 0.049073 BFGS: 393 15:20:51 -45.158742 0.048511 BFGS: 394 15:20:51 -45.159054 0.050249 BFGS: 395 15:20:51 -45.159254 0.024713 BFGS: 396 15:20:51 -45.159369 0.102441 BFGS: 397 15:20:51 -45.159609 0.032328 BFGS: 398 15:20:51 -45.159705 0.041985 BFGS: 399 15:20:51 -45.159826 0.019214 BFGS: 400 15:20:51 -45.159911 0.022897 BFGS: 401 15:20:52 -45.159951 0.013663 BFGS: 402 15:20:52 -45.159947 0.038296 BFGS: 403 15:20:52 -45.159977 0.014483 BFGS: 404 15:20:52 -45.159987 0.010362 BFGS: 405 15:20:52 -45.160002 0.030801 BFGS: 406 15:20:52 -45.160017 0.004741 BFGS: 407 15:20:52 -45.160021 0.003306 BFGS: 408 15:20:52 -45.160024 0.005930 BFGS: 409 15:20:52 -45.160025 0.003075 BFGS: 410 15:20:52 -45.160026 0.002736 BFGS: 411 15:20:52 -45.160028 0.003016 BFGS: 412 15:20:52 -45.160029 0.003408 BFGS: 413 15:20:52 -45.160032 0.004397 BFGS: 414 15:20:52 -45.160037 0.005896 BFGS: 415 15:20:52 -45.160049 0.007497 BFGS: 416 15:20:52 -45.160069 0.009085 BFGS: 417 15:20:52 -45.160083 0.009797 BFGS: 418 15:20:52 -45.160086 0.021177 BFGS: 419 15:20:52 -45.160091 0.007246 BFGS: 420 15:20:52 -45.160096 0.006445 BFGS: 421 15:20:52 -45.160100 0.007278 BFGS: 422 15:20:52 -45.160103 0.008917 BFGS: 423 15:20:52 -45.160106 0.006763 BFGS: 424 15:20:52 -45.160121 0.007652 BFGS: 425 15:20:52 -45.160141 0.007858 BFGS: 426 15:20:52 -45.160092 0.066562 BFGS: 427 15:20:52 -45.160199 0.039048 BFGS: 428 15:20:52 -45.160245 0.026189 BFGS: 429 15:20:52 -45.160207 0.075125 BFGS: 430 15:20:52 -45.160293 0.009602 BFGS: 431 15:20:52 -45.160321 0.017396 BFGS: 432 15:20:52 -45.160418 0.046928 BFGS: 433 15:20:52 -45.160554 0.053460 BFGS: 434 15:20:52 -45.160731 0.049739 BFGS: 435 15:20:52 -45.160893 0.046206 BFGS: 436 15:20:52 -45.161039 0.041331 BFGS: 437 15:20:52 -45.161164 0.035879 BFGS: 438 15:20:52 -45.161265 0.029634 BFGS: 439 15:20:52 -45.161341 0.022793 BFGS: 440 15:20:52 -45.161388 0.018329 BFGS: 441 15:20:52 -45.161406 0.019196 BFGS: 442 15:20:52 -45.161410 0.013446 BFGS: 443 15:20:52 -45.161428 0.023705 BFGS: 444 15:20:52 -45.161443 0.021842 BFGS: 445 15:20:52 -45.161453 0.025887 BFGS: 446 15:20:52 -45.161457 0.028343 BFGS: 447 15:20:52 -45.161457 0.028017 BFGS: 448 15:20:52 -45.161458 0.028319 BFGS: 449 15:20:52 -45.161458 0.028732 BFGS: 450 15:20:52 -45.161458 0.029943 BFGS: 451 15:20:52 -45.161458 0.030229 BFGS: 452 15:20:52 -45.161458 0.030621 BFGS: 453 15:20:52 -45.161458 0.030885 BFGS: 454 15:20:52 -45.161458 0.031421 BFGS: 455 15:20:52 -45.161459 0.032146 BFGS: 456 15:20:52 -45.161459 0.033279 BFGS: 457 15:20:52 -45.161460 0.034863 BFGS: 458 15:20:52 -45.161463 0.036772 BFGS: 459 15:20:52 -45.161471 0.038222 BFGS: 460 15:20:52 -45.161486 0.037195 BFGS: 461 15:20:52 -45.161511 0.031153 BFGS: 462 15:20:52 -45.161532 0.024525 BFGS: 463 15:20:52 -45.161555 0.016676 BFGS: 464 15:20:52 -45.161568 0.015072 BFGS: 465 15:20:52 -45.161578 0.005157 BFGS: 466 15:20:52 -45.161582 0.013486 BFGS: 467 15:20:52 -45.161588 0.007909 BFGS: 468 15:20:52 -45.161590 0.003232 BFGS: 469 15:20:52 -45.161592 0.003285 BFGS: 470 15:20:52 -45.161592 0.003895 BFGS: 471 15:20:52 -45.161593 0.002651 BFGS: 472 15:20:52 -45.161593 0.002228 BFGS: 473 15:20:52 -45.161593 0.000861 BFGS: 474 15:20:52 -45.161593 0.000099 BFGS: 475 15:20:52 -45.161593 0.000017 BFGS: 476 15:20:52 -45.161593 0.000005 BFGS: 477 15:20:52 -45.161593 0.000001 BFGS: 478 15:20:52 -45.161593 0.000000 BFGS: 479 15:20:52 -45.161593 0.000000 BFGS: 480 15:20:52 -45.161593 0.000000 Minimization converged after 480 steps. Maximum force component: 2.4039372775138083e-09 eV/Angstrom Maximum stress component: 2.5032497825389033e-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'] basis = [[7.27696883e-01 0.00000000e+00 5.89212469e-01] [2.72303117e-01 1.00000000e+00 4.10787531e-01] [2.27696883e-01 5.00000000e-01 5.89212469e-01] [7.72303117e-01 5.00000000e-01 4.10787531e-01] [7.72303117e-01 4.14887310e-18 4.10787531e-01] [2.27696883e-01 1.00000000e+00 5.89212469e-01] [2.72303117e-01 5.00000000e-01 4.10787531e-01] [7.27696883e-01 5.00000000e-01 5.89212469e-01] [9.77696883e-01 7.50000000e-01 8.92124692e-02] [2.23031172e-02 7.50000000e-01 9.10787531e-01] [4.77696883e-01 2.50000000e-01 8.92124692e-02] [5.22303117e-01 2.50000000e-01 9.10787531e-01] [2.23031172e-02 2.50000000e-01 9.10787531e-01] [9.77696883e-01 2.50000000e-01 8.92124692e-02] [5.22303117e-01 7.50000000e-01 9.10787531e-01] [4.77696883e-01 7.50000000e-01 8.92124692e-02]] cellpar = Cell([[13.656254271516374, -9.095485993745558e-16, 3.1592375693213546], [4.150142521486905e-16, 9.083766679286523, 1.9512223116881645e-15], [-2.2689600277790536, 1.4743204751912398e-15, 4.831317815483439]]) forces = [[-1.77555245e-09 5.21835038e-25 1.22289679e-09] [ 1.77555245e-09 -5.21835038e-25 -1.22289679e-09] [-1.77555245e-09 5.21835038e-25 1.22289679e-09] [ 1.77555245e-09 -5.21835038e-25 -1.22289679e-09] [ 1.76332130e-09 -5.36029424e-25 -1.28648175e-09] [-1.76332130e-09 5.36029428e-25 1.28648175e-09] [ 1.76332130e-09 -5.36029428e-25 -1.28648175e-09] [-1.76332130e-09 5.36029428e-25 1.28648175e-09] [-2.40393728e-09 -2.11182311e-11 1.64969071e-09] [ 2.40393728e-09 -2.11182311e-11 -1.64969071e-09] [-2.40393728e-09 -2.11182311e-11 1.64969071e-09] [ 2.40393728e-09 -2.11182311e-11 -1.64969071e-09] [ 2.40393728e-09 2.11182311e-11 -1.64969071e-09] [-2.40393728e-09 2.11182311e-11 1.64969071e-09] [ 2.40393728e-09 2.11182311e-11 -1.64969071e-09] [-2.40393728e-09 2.11182311e-11 1.64969071e-09]] stress = [-2.50324978e-11 1.17224415e-12 -1.24468590e-11 2.05329291e-27 1.82725689e-11 -3.64972214e-27] energy per atom = -2.7139570188649875 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC16_12_2ij, while relaxed is A_hR2_166_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.