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 16:12:36 -30.237391 3.2213 BFGS: 1 16:12:36 -29.020706 7.0362 BFGS: 2 16:12:36 -30.681619 0.8241 BFGS: 3 16:12:36 -30.716651 0.7939 BFGS: 4 16:12:36 -30.863893 0.8192 BFGS: 5 16:12:36 -31.006951 1.3248 BFGS: 6 16:12:36 -31.250458 1.2821 BFGS: 7 16:12:36 -31.527500 1.5774 BFGS: 8 16:12:36 -31.922397 1.9848 BFGS: 9 16:12:36 -32.187478 4.1856 BFGS: 10 16:12:36 -33.347494 3.2237 BFGS: 11 16:12:36 -33.836799 2.8604 BFGS: 12 16:12:36 -34.568063 2.4109 BFGS: 13 16:12:36 -35.207641 2.1238 BFGS: 14 16:12:37 -35.765962 2.0679 BFGS: 15 16:12:37 -36.250405 1.9830 BFGS: 16 16:12:37 -36.662515 1.8557 BFGS: 17 16:12:37 -37.006450 1.7309 BFGS: 18 16:12:37 -37.290803 1.6835 BFGS: 19 16:12:37 -37.531099 1.6408 BFGS: 20 16:12:37 -37.738856 1.6016 BFGS: 21 16:12:37 -37.922695 1.5651 BFGS: 22 16:12:37 -38.088989 1.5306 BFGS: 23 16:12:37 -38.242393 1.4977 BFGS: 24 16:12:37 -38.386279 1.4660 BFGS: 25 16:12:37 -38.523077 1.4353 BFGS: 26 16:12:37 -38.654528 1.4054 BFGS: 27 16:12:37 -38.781881 1.3762 BFGS: 28 16:12:37 -38.906029 1.3477 BFGS: 29 16:12:37 -39.027611 1.3197 BFGS: 30 16:12:37 -39.147085 1.2921 BFGS: 31 16:12:37 -39.264774 1.2651 BFGS: 32 16:12:37 -39.380908 1.2385 BFGS: 33 16:12:37 -39.495645 1.2124 BFGS: 34 16:12:37 -39.609092 1.1867 BFGS: 35 16:12:37 -39.721320 1.1613 BFGS: 36 16:12:38 -39.832369 1.1364 BFGS: 37 16:12:38 -39.942261 1.1119 BFGS: 38 16:12:38 -40.051001 1.0878 BFGS: 39 16:12:38 -40.158583 1.0640 BFGS: 40 16:12:38 -40.264996 1.0407 BFGS: 41 16:12:38 -40.370220 1.0177 BFGS: 42 16:12:38 -40.474233 0.9952 BFGS: 43 16:12:38 -40.577010 0.9730 BFGS: 44 16:12:38 -40.678527 0.9512 BFGS: 45 16:12:38 -40.778758 0.9297 BFGS: 46 16:12:38 -40.877678 0.9086 BFGS: 47 16:12:38 -40.975263 0.8879 BFGS: 48 16:12:38 -41.071491 0.8676 BFGS: 49 16:12:38 -41.166341 0.8477 BFGS: 50 16:12:38 -41.259794 0.8281 BFGS: 51 16:12:38 -41.351833 0.8088 BFGS: 52 16:12:38 -41.442444 0.7900 BFGS: 53 16:12:38 -41.531615 0.7714 BFGS: 54 16:12:38 -41.619335 0.7533 BFGS: 55 16:12:39 -41.705596 0.7355 BFGS: 56 16:12:39 -41.790392 0.7180 BFGS: 57 16:12:39 -41.873720 0.7019 BFGS: 58 16:12:39 -41.955577 0.6880 BFGS: 59 16:12:39 -42.035963 0.6742 BFGS: 60 16:12:39 -42.114879 0.6606 BFGS: 61 16:12:39 -42.192330 0.6472 BFGS: 62 16:12:39 -42.268320 0.6340 BFGS: 63 16:12:39 -42.342856 0.6229 BFGS: 64 16:12:39 -42.415945 0.6150 BFGS: 65 16:12:39 -42.487596 0.6070 BFGS: 66 16:12:39 -42.557819 0.5989 BFGS: 67 16:12:39 -42.626626 0.5906 BFGS: 68 16:12:39 -42.694030 0.5823 BFGS: 69 16:12:39 -42.760042 0.5739 BFGS: 70 16:12:39 -42.824677 0.5654 BFGS: 71 16:12:39 -42.887950 0.5569 BFGS: 72 16:12:39 -42.949877 0.5484 BFGS: 73 16:12:39 -43.010472 0.5398 BFGS: 74 16:12:39 -43.069753 0.5313 BFGS: 75 16:12:39 -43.127736 0.5227 BFGS: 76 16:12:39 -43.184439 0.5142 BFGS: 77 16:12:39 -43.239879 0.5057 BFGS: 78 16:12:39 -43.294075 0.4972 BFGS: 79 16:12:39 -43.347044 0.4887 BFGS: 80 16:12:39 -43.398805 0.4803 BFGS: 81 16:12:39 -43.449377 0.4720 BFGS: 82 16:12:40 -43.498777 0.4637 BFGS: 83 16:12:40 -43.547026 0.4554 BFGS: 84 16:12:40 -43.594142 0.4473 BFGS: 85 16:12:40 -43.640143 0.4391 BFGS: 86 16:12:40 -43.685049 0.4311 BFGS: 87 16:12:40 -43.728879 0.4232 BFGS: 88 16:12:40 -43.771650 0.4153 BFGS: 89 16:12:40 -43.813382 0.4075 BFGS: 90 16:12:40 -43.854094 0.3998 BFGS: 91 16:12:40 -43.893804 0.3921 BFGS: 92 16:12:40 -43.932530 0.3846 BFGS: 93 16:12:40 -43.970291 0.3771 BFGS: 94 16:12:40 -44.007105 0.3698 BFGS: 95 16:12:40 -44.042989 0.3625 BFGS: 96 16:12:40 -44.077963 0.3553 BFGS: 97 16:12:40 -44.112042 0.3482 BFGS: 98 16:12:40 -44.145245 0.3413 BFGS: 99 16:12:40 -44.177589 0.3344 BFGS: 100 16:12:40 -44.209090 0.3276 BFGS: 101 16:12:40 -44.239766 0.3209 BFGS: 102 16:12:40 -44.269634 0.3143 BFGS: 103 16:12:40 -44.298709 0.3078 BFGS: 104 16:12:40 -44.327008 0.3014 BFGS: 105 16:12:40 -44.354546 0.2951 BFGS: 106 16:12:40 -44.381341 0.2889 BFGS: 107 16:12:40 -44.407406 0.2827 BFGS: 108 16:12:40 -44.432757 0.2767 BFGS: 109 16:12:41 -44.457409 0.2708 BFGS: 110 16:12:41 -44.481378 0.2650 BFGS: 111 16:12:41 -44.504677 0.2592 BFGS: 112 16:12:41 -44.527321 0.2536 BFGS: 113 16:12:41 -44.549324 0.2481 BFGS: 114 16:12:41 -44.570700 0.2426 BFGS: 115 16:12:41 -44.591462 0.2372 BFGS: 116 16:12:41 -44.611624 0.2320 BFGS: 117 16:12:41 -44.631199 0.2268 BFGS: 118 16:12:41 -44.650201 0.2217 BFGS: 119 16:12:41 -44.668641 0.2167 BFGS: 120 16:12:41 -44.686532 0.2118 BFGS: 121 16:12:41 -44.703887 0.2070 BFGS: 122 16:12:41 -44.720717 0.2022 BFGS: 123 16:12:41 -44.737035 0.1976 BFGS: 124 16:12:41 -44.752852 0.1930 BFGS: 125 16:12:41 -44.768179 0.1885 BFGS: 126 16:12:41 -44.783028 0.1841 BFGS: 127 16:12:41 -44.797409 0.1798 BFGS: 128 16:12:41 -44.811334 0.1755 BFGS: 129 16:12:41 -44.824813 0.1714 BFGS: 130 16:12:41 -44.837857 0.1673 BFGS: 131 16:12:41 -44.850475 0.1633 BFGS: 132 16:12:41 -44.862677 0.1594 BFGS: 133 16:12:41 -44.874474 0.1555 BFGS: 134 16:12:41 -44.885874 0.1517 BFGS: 135 16:12:41 -44.896888 0.1480 BFGS: 136 16:12:41 -44.907525 0.1444 BFGS: 137 16:12:41 -44.917793 0.1408 BFGS: 138 16:12:41 -44.927701 0.1373 BFGS: 139 16:12:41 -44.937259 0.1339 BFGS: 140 16:12:42 -44.946475 0.1305 BFGS: 141 16:12:42 -44.955356 0.1272 BFGS: 142 16:12:42 -44.963912 0.1240 BFGS: 143 16:12:42 -44.972150 0.1208 BFGS: 144 16:12:42 -44.980078 0.1177 BFGS: 145 16:12:42 -44.987703 0.1147 BFGS: 146 16:12:42 -44.995034 0.1117 BFGS: 147 16:12:42 -45.002078 0.1088 BFGS: 148 16:12:42 -45.008841 0.1060 BFGS: 149 16:12:42 -45.015332 0.1032 BFGS: 150 16:12:42 -45.021556 0.1004 BFGS: 151 16:12:42 -45.027521 0.0977 BFGS: 152 16:12:42 -45.033233 0.0951 BFGS: 153 16:12:42 -45.038699 0.0925 BFGS: 154 16:12:42 -45.043925 0.0900 BFGS: 155 16:12:42 -45.048918 0.0876 BFGS: 156 16:12:42 -45.053683 0.0851 BFGS: 157 16:12:42 -45.058226 0.0828 BFGS: 158 16:12:42 -45.062554 0.0805 BFGS: 159 16:12:42 -45.066672 0.0782 BFGS: 160 16:12:42 -45.070586 0.0760 BFGS: 161 16:12:42 -45.074300 0.0738 BFGS: 162 16:12:42 -45.077821 0.0717 BFGS: 163 16:12:42 -45.081154 0.0696 BFGS: 164 16:12:42 -45.084304 0.0676 BFGS: 165 16:12:42 -45.087275 0.0656 BFGS: 166 16:12:42 -45.090074 0.0636 BFGS: 167 16:12:42 -45.092704 0.0617 BFGS: 168 16:12:42 -45.095170 0.0598 BFGS: 169 16:12:42 -45.097478 0.0580 BFGS: 170 16:12:42 -45.099631 0.0562 BFGS: 171 16:12:42 -45.101633 0.0544 BFGS: 172 16:12:42 -45.103490 0.0527 BFGS: 173 16:12:42 -45.105206 0.0510 BFGS: 174 16:12:42 -45.106784 0.0493 BFGS: 175 16:12:42 -45.108230 0.0477 BFGS: 176 16:12:42 -45.109546 0.0461 BFGS: 177 16:12:42 -45.110736 0.0445 BFGS: 178 16:12:42 -45.111806 0.0429 BFGS: 179 16:12:42 -45.112758 0.0414 BFGS: 180 16:12:42 -45.113597 0.0398 BFGS: 181 16:12:42 -45.114326 0.0383 BFGS: 182 16:12:42 -45.114949 0.0368 BFGS: 183 16:12:42 -45.115471 0.0353 BFGS: 184 16:12:42 -45.115895 0.0338 BFGS: 185 16:12:42 -45.116227 0.0323 BFGS: 186 16:12:42 -45.116472 0.0307 BFGS: 187 16:12:43 -45.116640 0.0290 BFGS: 188 16:12:43 -45.116749 0.0272 BFGS: 189 16:12:43 -45.116828 0.0260 BFGS: 190 16:12:43 -45.117052 0.0227 BFGS: 191 16:12:43 -45.117502 0.0162 BFGS: 192 16:12:43 -45.118419 0.0282 BFGS: 193 16:12:43 -45.119888 0.2102 BFGS: 194 16:12:43 -45.120953 0.1287 BFGS: 195 16:12:43 -45.121719 0.1140 BFGS: 196 16:12:43 -45.122345 0.0923 BFGS: 197 16:12:43 -45.122879 0.0861 BFGS: 198 16:12:43 -45.123333 0.0695 BFGS: 199 16:12:43 -45.123716 0.0688 BFGS: 200 16:12:43 -45.124026 0.0459 BFGS: 201 16:12:43 -45.124267 0.0605 BFGS: 202 16:12:43 -45.124444 0.0237 BFGS: 203 16:12:43 -45.124569 0.0481 BFGS: 204 16:12:43 -45.124689 0.0265 BFGS: 205 16:12:43 -45.124982 0.0329 BFGS: 206 16:12:43 -45.125446 0.0303 BFGS: 207 16:12:43 -45.125743 0.0351 BFGS: 208 16:12:43 -45.125921 0.0956 BFGS: 209 16:12:43 -45.126504 0.0267 BFGS: 210 16:12:43 -45.127562 0.1292 BFGS: 211 16:12:43 -45.128661 0.0482 BFGS: 212 16:12:43 -45.129355 0.1239 BFGS: 213 16:12:43 -45.130039 0.0148 BFGS: 214 16:12:43 -45.130283 0.0231 BFGS: 215 16:12:43 -45.130393 0.0268 BFGS: 216 16:12:43 -45.130428 0.0163 BFGS: 217 16:12:43 -45.130445 0.0216 BFGS: 218 16:12:43 -45.130491 0.0246 BFGS: 219 16:12:43 -45.130613 0.0278 BFGS: 220 16:12:43 -45.130889 0.0232 BFGS: 221 16:12:43 -45.131340 0.0256 BFGS: 222 16:12:43 -45.131953 0.0743 BFGS: 223 16:12:43 -45.132765 0.1236 BFGS: 224 16:12:43 -45.133749 0.0809 BFGS: 225 16:12:43 -45.134199 0.1201 BFGS: 226 16:12:43 -45.134513 0.0922 BFGS: 227 16:12:43 -45.134716 0.0965 BFGS: 228 16:12:43 -45.134864 0.0829 BFGS: 229 16:12:43 -45.134987 0.0803 BFGS: 230 16:12:43 -45.135146 0.0659 BFGS: 231 16:12:43 -45.135508 0.0580 BFGS: 232 16:12:43 -45.136185 0.0396 BFGS: 233 16:12:43 -45.137094 0.0470 BFGS: 234 16:12:43 -45.138076 0.0163 BFGS: 235 16:12:43 -45.138856 0.0616 BFGS: 236 16:12:44 -45.139632 0.0433 BFGS: 237 16:12:44 -45.140253 0.0389 BFGS: 238 16:12:44 -45.140791 0.0264 BFGS: 239 16:12:44 -45.141238 0.0259 BFGS: 240 16:12:44 -45.141630 0.0145 BFGS: 241 16:12:44 -45.141935 0.0218 BFGS: 242 16:12:44 -45.142203 0.0115 BFGS: 243 16:12:44 -45.142391 0.0111 BFGS: 244 16:12:44 -45.142534 0.0120 BFGS: 245 16:12:44 -45.142616 0.0101 BFGS: 246 16:12:44 -45.142654 0.0251 BFGS: 247 16:12:44 -45.142673 0.0197 BFGS: 248 16:12:44 -45.142759 0.0217 BFGS: 249 16:12:44 -45.142960 0.0186 BFGS: 250 16:12:44 -45.143312 0.0127 BFGS: 251 16:12:44 -45.143866 0.0449 BFGS: 252 16:12:44 -45.143981 0.1915 BFGS: 253 16:12:44 -45.144381 0.0491 BFGS: 254 16:12:44 -45.144583 0.0377 BFGS: 255 16:12:44 -45.144828 0.1002 BFGS: 256 16:12:44 -45.144934 0.0287 BFGS: 257 16:12:44 -45.145011 0.0226 BFGS: 258 16:12:44 -45.145088 0.0467 BFGS: 259 16:12:44 -45.145121 0.0061 BFGS: 260 16:12:44 -45.145136 0.0080 BFGS: 261 16:12:44 -45.145149 0.0081 BFGS: 262 16:12:44 -45.145160 0.0054 BFGS: 263 16:12:44 -45.145180 0.0117 BFGS: 264 16:12:44 -45.145214 0.0228 BFGS: 265 16:12:44 -45.145263 0.0299 BFGS: 266 16:12:44 -45.145347 0.0434 BFGS: 267 16:12:44 -45.145365 0.1008 BFGS: 268 16:12:44 -45.145495 0.0227 BFGS: 269 16:12:44 -45.145582 0.0041 BFGS: 270 16:12:44 -45.145197 0.1728 BFGS: 271 16:12:44 -45.145610 0.0515 BFGS: 272 16:12:44 -45.145581 0.0380 BFGS: 273 16:12:44 -45.145663 0.0097 BFGS: 274 16:12:44 -45.145686 0.0373 BFGS: 275 16:12:44 -45.145711 0.0298 BFGS: 276 16:12:44 -45.145756 0.0358 BFGS: 277 16:12:44 -45.145792 0.0226 BFGS: 278 16:12:44 -45.145788 0.0614 BFGS: 279 16:12:44 -45.145843 0.0229 BFGS: 280 16:12:44 -45.145862 0.0077 BFGS: 281 16:12:44 -45.145871 0.0134 BFGS: 282 16:12:44 -45.145881 0.0059 BFGS: 283 16:12:44 -45.145895 0.0052 BFGS: 284 16:12:44 -45.145904 0.0037 BFGS: 285 16:12:44 -45.145913 0.0094 BFGS: 286 16:12:44 -45.145921 0.0102 BFGS: 287 16:12:44 -45.145933 0.0120 BFGS: 288 16:12:44 -45.145939 0.0344 BFGS: 289 16:12:44 -45.145923 0.0204 BFGS: 290 16:12:44 -45.145962 0.0237 BFGS: 291 16:12:45 -45.145974 0.0217 BFGS: 292 16:12:45 -45.146100 0.0326 BFGS: 293 16:12:45 -45.146210 0.0378 BFGS: 294 16:12:45 -45.146283 0.0835 BFGS: 295 16:12:45 -45.146385 0.0208 BFGS: 296 16:12:45 -45.146433 0.0136 BFGS: 297 16:12:45 -45.146462 0.0435 BFGS: 298 16:12:45 -45.146486 0.0044 BFGS: 299 16:12:45 -45.146500 0.0068 BFGS: 300 16:12:45 -45.146512 0.0254 BFGS: 301 16:12:45 -45.146523 0.0126 BFGS: 302 16:12:45 -45.146530 0.0108 BFGS: 303 16:12:45 -45.146542 0.0138 BFGS: 304 16:12:45 -45.146556 0.0061 BFGS: 305 16:12:45 -45.146572 0.0142 BFGS: 306 16:12:45 -45.146585 0.0119 BFGS: 307 16:12:45 -45.146589 0.0144 BFGS: 308 16:12:45 -45.146597 0.0168 BFGS: 309 16:12:45 -45.146608 0.0050 BFGS: 310 16:12:45 -45.146612 0.0034 BFGS: 311 16:12:45 -45.146614 0.0035 BFGS: 312 16:12:45 -45.146616 0.0040 BFGS: 313 16:12:45 -45.146620 0.0052 BFGS: 314 16:12:45 -45.146630 0.0107 BFGS: 315 16:12:45 -45.146660 0.0182 BFGS: 316 16:12:45 -45.146741 0.0254 BFGS: 317 16:12:45 -45.146845 0.0183 BFGS: 318 16:12:45 -45.146972 0.0407 BFGS: 319 16:12:45 -45.147076 0.0408 BFGS: 320 16:12:45 -45.147175 0.0167 BFGS: 321 16:12:45 -45.147288 0.0215 BFGS: 322 16:12:45 -45.147424 0.0268 BFGS: 323 16:12:45 -45.147584 0.0297 BFGS: 324 16:12:45 -45.147760 0.0322 BFGS: 325 16:12:45 -45.147947 0.0343 BFGS: 326 16:12:45 -45.148141 0.0359 BFGS: 327 16:12:45 -45.148336 0.0370 BFGS: 328 16:12:45 -45.148525 0.0374 BFGS: 329 16:12:45 -45.148712 0.0371 BFGS: 330 16:12:46 -45.148834 0.0370 BFGS: 331 16:12:46 -45.148976 0.0351 BFGS: 332 16:12:46 -45.149074 0.0327 BFGS: 333 16:12:46 -45.149143 0.0283 BFGS: 334 16:12:46 -45.149188 0.0291 BFGS: 335 16:12:46 -45.149221 0.0359 BFGS: 336 16:12:46 -45.149309 0.0331 BFGS: 337 16:12:46 -45.149457 0.0319 BFGS: 338 16:12:46 -45.149516 0.0683 BFGS: 339 16:12:46 -45.149310 0.1517 BFGS: 340 16:12:46 -45.149595 0.1058 BFGS: 341 16:12:46 -45.149746 0.0232 BFGS: 342 16:12:46 -45.149797 0.0165 BFGS: 343 16:12:46 -45.149843 0.0255 BFGS: 344 16:12:46 -45.149874 0.0215 BFGS: 345 16:12:46 -45.149893 0.0252 BFGS: 346 16:12:46 -45.149955 0.0326 BFGS: 347 16:12:46 -45.150068 0.0347 BFGS: 348 16:12:46 -45.150261 0.0141 BFGS: 349 16:12:46 -45.150106 0.1112 BFGS: 350 16:12:46 -45.150376 0.0871 BFGS: 351 16:12:46 -45.150469 0.0079 BFGS: 352 16:12:46 -45.150556 0.0119 BFGS: 353 16:12:46 -45.150661 0.0590 BFGS: 354 16:12:46 -45.150731 0.0322 BFGS: 355 16:12:46 -45.150797 0.0300 BFGS: 356 16:12:46 -45.150868 0.0111 BFGS: 357 16:12:46 -45.150797 0.0942 BFGS: 358 16:12:46 -45.150921 0.0129 BFGS: 359 16:12:46 -45.150937 0.0073 BFGS: 360 16:12:46 -45.150951 0.0212 BFGS: 361 16:12:46 -45.150960 0.0093 BFGS: 362 16:12:46 -45.150976 0.0104 BFGS: 363 16:12:46 -45.151024 0.0382 BFGS: 364 16:12:46 -45.151110 0.0631 BFGS: 365 16:12:46 -45.151232 0.0693 BFGS: 366 16:12:46 -45.151366 0.0566 BFGS: 367 16:12:46 -45.151502 0.0346 BFGS: 368 16:12:46 -45.151644 0.0177 BFGS: 369 16:12:46 -45.151807 0.0150 BFGS: 370 16:12:46 -45.151995 0.0140 BFGS: 371 16:12:46 -45.152207 0.0129 BFGS: 372 16:12:46 -45.152441 0.0118 BFGS: 373 16:12:46 -45.152693 0.0109 BFGS: 374 16:12:46 -45.152963 0.0102 BFGS: 375 16:12:46 -45.153249 0.0114 BFGS: 376 16:12:46 -45.153552 0.0142 BFGS: 377 16:12:46 -45.153870 0.0172 BFGS: 378 16:12:46 -45.154203 0.0206 BFGS: 379 16:12:46 -45.154541 0.0241 BFGS: 380 16:12:46 -45.154881 0.0279 BFGS: 381 16:12:46 -45.155222 0.0316 BFGS: 382 16:12:46 -45.155557 0.0363 BFGS: 383 16:12:46 -45.155891 0.0373 BFGS: 384 16:12:46 -45.156188 0.0526 BFGS: 385 16:12:46 -45.156469 0.0330 BFGS: 386 16:12:46 -45.156728 0.0502 BFGS: 387 16:12:47 -45.156945 0.0513 BFGS: 388 16:12:47 -45.157130 0.0595 BFGS: 389 16:12:47 -45.157254 0.0533 BFGS: 390 16:12:47 -45.157421 0.0544 BFGS: 391 16:12:47 -45.157421 0.1181 BFGS: 392 16:12:47 -45.157629 0.0390 BFGS: 393 16:12:47 -45.157733 0.0380 BFGS: 394 16:12:47 -45.157856 0.0635 BFGS: 395 16:12:47 -45.157933 0.0286 BFGS: 396 16:12:47 -45.158030 0.0265 BFGS: 397 16:12:47 -45.158178 0.0128 BFGS: 398 16:12:47 -45.158301 0.0214 BFGS: 399 16:12:47 -45.158338 0.0386 BFGS: 400 16:12:47 -45.158354 0.0085 BFGS: 401 16:12:47 -45.158383 0.0187 BFGS: 402 16:12:47 -45.158407 0.0292 BFGS: 403 16:12:47 -45.158450 0.0340 BFGS: 404 16:12:47 -45.158491 0.0295 BFGS: 405 16:12:47 -45.158558 0.0232 BFGS: 406 16:12:47 -45.156281 0.3790 BFGS: 407 16:12:47 -45.158605 0.0667 BFGS: 408 16:12:47 -45.158639 0.0483 BFGS: 409 16:12:47 -45.158762 0.0312 BFGS: 410 16:12:47 -45.158816 0.0619 BFGS: 411 16:12:47 -45.158999 0.0280 BFGS: 412 16:12:47 -45.159185 0.0587 BFGS: 413 16:12:47 -45.159261 0.0434 BFGS: 414 16:12:47 -45.159335 0.0569 BFGS: 415 16:12:47 -45.159407 0.0392 BFGS: 416 16:12:47 -45.159490 0.0337 BFGS: 417 16:12:47 -45.159621 0.0091 BFGS: 418 16:12:47 -45.159482 0.1355 BFGS: 419 16:12:47 -45.159734 0.0258 BFGS: 420 16:12:47 -45.159770 0.0043 BFGS: 421 16:12:47 -45.159766 0.0510 BFGS: 422 16:12:47 -45.159794 0.0036 BFGS: 423 16:12:47 -45.159801 0.0057 BFGS: 424 16:12:47 -45.159808 0.0123 BFGS: 425 16:12:47 -45.159811 0.0044 BFGS: 426 16:12:47 -45.159812 0.0036 BFGS: 427 16:12:47 -45.159813 0.0035 BFGS: 428 16:12:47 -45.159814 0.0034 BFGS: 429 16:12:47 -45.159818 0.0053 BFGS: 430 16:12:47 -45.159826 0.0079 BFGS: 431 16:12:47 -45.159846 0.0107 BFGS: 432 16:12:47 -45.159893 0.0141 BFGS: 433 16:12:47 -45.159977 0.0216 BFGS: 434 16:12:47 -45.160053 0.0120 BFGS: 435 16:12:47 -45.160110 0.0620 BFGS: 436 16:12:47 -45.160177 0.0377 BFGS: 437 16:12:47 -45.160238 0.0279 BFGS: 438 16:12:47 -45.160325 0.0255 BFGS: 439 16:12:47 -45.160395 0.0263 BFGS: 440 16:12:47 -45.160463 0.0136 BFGS: 441 16:12:47 -45.160529 0.0236 BFGS: 442 16:12:47 -45.160524 0.0375 BFGS: 443 16:12:47 -45.160553 0.0153 BFGS: 444 16:12:47 -45.160561 0.0171 BFGS: 445 16:12:47 -45.160580 0.0140 BFGS: 446 16:12:47 -45.160592 0.0154 BFGS: 447 16:12:47 -45.160605 0.0173 BFGS: 448 16:12:47 -45.160617 0.0204 BFGS: 449 16:12:47 -45.160636 0.0212 BFGS: 450 16:12:47 -45.160659 0.0209 BFGS: 451 16:12:47 -45.160638 0.0508 BFGS: 452 16:12:47 -45.160750 0.0615 BFGS: 453 16:12:47 -45.160740 0.0759 BFGS: 454 16:12:47 -45.160604 0.1238 BFGS: 455 16:12:47 -45.160868 0.0855 BFGS: 456 16:12:47 -45.161003 0.0231 BFGS: 457 16:12:47 -45.161067 0.0396 BFGS: 458 16:12:47 -45.161181 0.0215 BFGS: 459 16:12:47 -45.161258 0.0601 BFGS: 460 16:12:47 -45.161330 0.0532 BFGS: 461 16:12:47 -45.161397 0.0310 BFGS: 462 16:12:47 -45.161455 0.0240 BFGS: 463 16:12:47 -45.161481 0.0347 BFGS: 464 16:12:47 -45.161497 0.0187 BFGS: 465 16:12:47 -45.161515 0.0062 BFGS: 466 16:12:47 -45.161518 0.0060 BFGS: 467 16:12:47 -45.161520 0.0023 BFGS: 468 16:12:47 -45.161521 0.0017 BFGS: 469 16:12:47 -45.161521 0.0015 BFGS: 470 16:12:47 -45.161521 0.0016 BFGS: 471 16:12:47 -45.161522 0.0016 BFGS: 472 16:12:47 -45.161523 0.0020 BFGS: 473 16:12:47 -45.161524 0.0040 BFGS: 474 16:12:47 -45.161529 0.0078 BFGS: 475 16:12:47 -45.161535 0.0111 BFGS: 476 16:12:47 -45.161542 0.0114 BFGS: 477 16:12:47 -45.161545 0.0071 BFGS: 478 16:12:47 -45.161545 0.0041 BFGS: 479 16:12:47 -45.161546 0.0035 BFGS: 480 16:12:47 -45.161546 0.0039 BFGS: 481 16:12:47 -45.161547 0.0049 BFGS: 482 16:12:47 -45.161550 0.0076 BFGS: 483 16:12:47 -45.161556 0.0114 BFGS: 484 16:12:47 -45.161570 0.0142 BFGS: 485 16:12:47 -45.161585 0.0091 BFGS: 486 16:12:47 -45.161591 0.0017 BFGS: 487 16:12:47 -45.161592 0.0077 BFGS: 488 16:12:47 -45.161593 0.0020 BFGS: 489 16:12:47 -45.161593 0.0015 BFGS: 490 16:12:47 -45.161593 0.0006 BFGS: 491 16:12:47 -45.161593 0.0003 BFGS: 492 16:12:47 -45.161593 0.0002 BFGS: 493 16:12:47 -45.161593 0.0001 BFGS: 494 16:12:47 -45.161593 0.0000 BFGS: 495 16:12:47 -45.161593 0.0000 BFGS: 496 16:12:47 -45.161593 0.0000 BFGS: 497 16:12:47 -45.161593 0.0000 BFGS: 498 16:12:47 -45.161593 0.0000 Minimization converged after 498 steps. Maximum force component: 6.255128144707531e-09 eV/Angstrom Maximum stress component: 2.0287960333315314e-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 5.89212470e-01] [2.72303117e-01 1.00000000e+00 4.10787530e-01] [2.27696883e-01 5.00000000e-01 5.89212470e-01] [7.72303117e-01 5.00000000e-01 4.10787530e-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 7.49999999e-01 8.92124688e-02] [2.23031173e-02 7.49999999e-01 9.10787531e-01] [4.77696883e-01 2.49999999e-01 8.92124688e-02] [5.22303117e-01 2.49999999e-01 9.10787531e-01] [2.23031173e-02 2.50000001e-01 9.10787531e-01] [9.77696883e-01 2.50000001e-01 8.92124688e-02] [5.22303117e-01 7.50000001e-01 9.10787531e-01] [4.77696883e-01 7.50000001e-01 8.92124688e-02]] cellpar = Cell([[13.601581469566058, -9.710267526060676e-16, 3.3868930425490382], [3.92926442702295e-16, 9.083766683504566, 1.918519749661161e-15], [-2.34933952763556, 1.4694153940291956e-15, 4.792746103397074]]) forces = [[ 6.25512814e-09 -1.88973540e-24 -4.40469112e-09] [-6.25512814e-09 1.88973541e-24 4.40469112e-09] [ 6.25512814e-09 -1.88973540e-24 -4.40469112e-09] [-6.25512814e-09 1.88973542e-24 4.40469112e-09] [-5.57784519e-09 1.84736610e-24 4.59805489e-09] [ 5.57784519e-09 -1.84736610e-24 -4.59805489e-09] [-5.57784519e-09 1.84736610e-24 4.59805489e-09] [ 5.57784519e-09 -1.84736610e-24 -4.59805489e-09] [-4.02273502e-09 7.47181329e-10 2.82809044e-09] [ 4.02273502e-09 7.47181329e-10 -2.82809044e-09] [-4.02273502e-09 7.47181329e-10 2.82809044e-09] [ 4.02273502e-09 7.47181329e-10 -2.82809044e-09] [ 4.02273502e-09 -7.47181329e-10 -2.82809044e-09] [-4.02273502e-09 -7.47181329e-10 2.82809044e-09] [ 4.02273502e-09 -7.47181329e-10 -2.82809044e-09] [-4.02273502e-09 -7.47181329e-10 2.82809044e-09]] stress = [ 2.02879603e-11 5.16584848e-12 -5.14194693e-12 -2.70702284e-28 -1.75310871e-11 4.81370755e-27] energy per atom = -2.713957018864967 =============================================== 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.