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: MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_002 ==== 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 16:19:34 -34.884051 1.438858 BFGS: 1 16:19:34 -35.363151 1.328730 BFGS: 2 16:19:34 -36.363272 1.079525 BFGS: 3 16:19:35 -37.173811 0.836531 BFGS: 4 16:19:35 -37.801183 0.708008 BFGS: 5 16:19:35 -38.285927 0.616749 BFGS: 6 16:19:35 -38.647546 0.550233 BFGS: 7 16:19:35 -38.904238 0.501305 BFGS: 8 16:19:35 -39.053261 0.472903 BFGS: 9 16:19:36 -39.111878 0.461908 BFGS: 10 16:19:36 -39.124785 0.456722 BFGS: 11 16:19:36 -39.141420 0.451416 BFGS: 12 16:19:36 -39.180157 0.438891 BFGS: 13 16:19:36 -39.221494 0.425787 BFGS: 14 16:19:36 -39.264334 0.412344 BFGS: 15 16:19:37 -39.307912 0.398845 BFGS: 16 16:19:37 -39.351671 0.385425 BFGS: 17 16:19:37 -39.395205 0.372218 BFGS: 18 16:19:37 -39.438213 0.359301 BFGS: 19 16:19:37 -39.480485 0.346729 BFGS: 20 16:19:37 -39.521872 0.334518 BFGS: 21 16:19:37 -39.562274 0.322680 BFGS: 22 16:19:37 -39.601627 0.311216 BFGS: 23 16:19:38 -39.639896 0.303350 BFGS: 24 16:19:38 -39.677063 0.296856 BFGS: 25 16:19:38 -39.713125 0.290519 BFGS: 26 16:19:38 -39.748091 0.284342 BFGS: 27 16:19:38 -39.781977 0.278324 BFGS: 28 16:19:38 -39.814804 0.272464 BFGS: 29 16:19:38 -39.846599 0.266756 BFGS: 30 16:19:38 -39.877388 0.261196 BFGS: 31 16:19:39 -39.907202 0.255777 BFGS: 32 16:19:39 -39.936072 0.250493 BFGS: 33 16:19:39 -39.964030 0.245335 BFGS: 34 16:19:39 -39.991107 0.240274 BFGS: 35 16:19:39 -40.017349 0.235145 BFGS: 36 16:19:39 -40.042820 0.229757 BFGS: 37 16:19:39 -40.067600 0.224006 BFGS: 38 16:19:39 -40.091771 0.217886 BFGS: 39 16:19:39 -40.115445 0.212668 BFGS: 40 16:19:40 -40.138905 0.211158 BFGS: 41 16:19:40 -40.162584 0.213690 BFGS: 42 16:19:40 -40.187012 0.220315 BFGS: 43 16:19:40 -40.212321 0.259409 BFGS: 44 16:19:40 -40.238627 0.328201 BFGS: 45 16:19:40 -40.266652 0.395225 BFGS: 46 16:19:41 -40.304426 0.459403 BFGS: 47 16:19:41 -40.403206 1.017298 BFGS: 48 16:19:41 -40.487789 0.680877 BFGS: 49 16:19:41 -40.517728 0.824471 BFGS: 50 16:19:41 -40.546627 0.962621 BFGS: 51 16:19:41 -40.575176 1.058762 BFGS: 52 16:19:41 -40.603399 1.033727 BFGS: 53 16:19:42 -40.571384 1.379316 BFGS: 54 16:19:42 -40.623736 0.813432 BFGS: 55 16:19:42 -40.629159 0.679333 BFGS: 56 16:19:42 -40.634134 0.679388 BFGS: 57 16:19:42 -40.638680 0.720111 BFGS: 58 16:19:42 -40.612456 1.292752 BFGS: 59 16:19:42 -40.656415 0.924538 BFGS: 60 16:19:42 -40.660577 0.965820 BFGS: 61 16:19:43 -40.669804 1.098007 BFGS: 62 16:19:43 -40.679874 1.285672 BFGS: 63 16:19:43 -40.686078 1.321807 BFGS: 64 16:19:43 -40.693134 1.323499 BFGS: 65 16:19:43 -40.700165 1.196377 BFGS: 66 16:19:43 -40.712527 1.139275 BFGS: 67 16:19:43 -40.726439 0.691211 BFGS: 68 16:19:44 -40.737716 0.313109 BFGS: 69 16:19:44 -40.740529 0.056610 BFGS: 70 16:19:44 -40.740812 0.056133 BFGS: 71 16:19:44 -40.740979 0.062904 BFGS: 72 16:19:44 -40.741187 0.067552 BFGS: 73 16:19:44 -40.741727 0.076215 BFGS: 74 16:19:44 -40.742970 0.094161 BFGS: 75 16:19:45 -40.745846 0.149477 BFGS: 76 16:19:45 -40.749539 0.183608 BFGS: 77 16:19:45 -40.754040 0.187563 BFGS: 78 16:19:45 -40.765452 0.156206 BFGS: 79 16:19:45 -40.799543 0.451972 BFGS: 80 16:19:45 -40.837997 0.397027 BFGS: 81 16:19:45 -40.845130 0.229045 BFGS: 82 16:19:45 -40.845640 0.305038 BFGS: 83 16:19:45 -40.849491 0.107617 BFGS: 84 16:19:45 -40.850932 0.117488 BFGS: 85 16:19:45 -40.852917 0.092052 BFGS: 86 16:19:45 -40.854143 0.090690 BFGS: 87 16:19:46 -40.854542 0.086566 BFGS: 88 16:19:46 -40.854595 0.077526 BFGS: 89 16:19:46 -40.855675 0.081925 BFGS: 90 16:19:46 -40.856895 0.180449 BFGS: 91 16:19:46 -40.858676 0.248320 BFGS: 92 16:19:46 -40.860525 0.288610 BFGS: 93 16:19:46 -40.862421 0.310985 BFGS: 94 16:19:46 -40.864340 0.323018 BFGS: 95 16:19:46 -40.866269 0.324458 BFGS: 96 16:19:46 -40.868201 0.315965 BFGS: 97 16:19:46 -40.870129 0.296399 BFGS: 98 16:19:46 -40.872033 0.265473 BFGS: 99 16:19:46 -40.873877 0.222290 BFGS: 100 16:19:46 -40.875605 0.166400 BFGS: 101 16:19:46 -40.877140 0.111653 BFGS: 102 16:19:46 -40.878395 0.083306 BFGS: 103 16:19:46 -40.879274 0.113843 BFGS: 104 16:19:46 -40.879696 0.190984 BFGS: 105 16:19:46 -40.879762 0.202577 BFGS: 106 16:19:46 -40.879839 0.216078 BFGS: 107 16:19:46 -40.879923 0.220546 BFGS: 108 16:19:46 -40.880188 0.230639 BFGS: 109 16:19:46 -40.880663 0.234577 BFGS: 110 16:19:47 -40.881245 0.238696 BFGS: 111 16:19:47 -40.881950 0.236887 BFGS: 112 16:19:47 -40.882772 0.235275 BFGS: 113 16:19:47 -40.883714 0.229603 BFGS: 114 16:19:47 -40.884772 0.224714 BFGS: 115 16:19:47 -40.885952 0.216337 BFGS: 116 16:19:47 -40.887253 0.209319 BFGS: 117 16:19:47 -40.888682 0.198946 BFGS: 118 16:19:47 -40.890227 0.190398 BFGS: 119 16:19:47 -40.891882 0.178561 BFGS: 120 16:19:47 -40.893609 0.168753 BFGS: 121 16:19:47 -40.895358 0.156102 BFGS: 122 16:19:47 -40.897053 0.145304 BFGS: 123 16:19:47 -40.898606 0.133058 BFGS: 124 16:19:47 -40.899970 0.122127 BFGS: 125 16:19:47 -40.901110 0.111869 BFGS: 126 16:19:47 -40.902059 0.102028 BFGS: 127 16:19:47 -40.902830 0.094633 BFGS: 128 16:19:47 -40.903474 0.086284 BFGS: 129 16:19:47 -40.904003 0.081960 BFGS: 130 16:19:47 -40.904461 0.074468 BFGS: 131 16:19:47 -40.904845 0.073513 BFGS: 132 16:19:47 -40.905195 0.065416 BFGS: 133 16:19:47 -40.905492 0.068442 BFGS: 134 16:19:48 -40.905781 0.059434 BFGS: 135 16:19:48 -40.906030 0.063828 BFGS: 136 16:19:48 -40.906278 0.058394 BFGS: 137 16:19:48 -40.906505 0.060065 BFGS: 138 16:19:48 -40.906728 0.057717 BFGS: 139 16:19:48 -40.906941 0.058000 BFGS: 140 16:19:48 -40.907151 0.056845 BFGS: 141 16:19:48 -40.907355 0.056708 BFGS: 142 16:19:48 -40.907555 0.055935 BFGS: 143 16:19:48 -40.907751 0.055590 BFGS: 144 16:19:48 -40.907944 0.054900 BFGS: 145 16:19:48 -40.908133 0.054431 BFGS: 146 16:19:48 -40.908319 0.053732 BFGS: 147 16:19:48 -40.908502 0.053177 BFGS: 148 16:19:48 -40.908683 0.052441 BFGS: 149 16:19:48 -40.908860 0.051827 BFGS: 150 16:19:48 -40.909034 0.051044 BFGS: 151 16:19:48 -40.909206 0.050397 BFGS: 152 16:19:48 -40.909375 0.049560 BFGS: 153 16:19:48 -40.909542 0.048913 BFGS: 154 16:19:48 -40.909707 0.048003 BFGS: 155 16:19:48 -40.909868 0.047408 BFGS: 156 16:19:48 -40.910028 0.046368 BFGS: 157 16:19:48 -40.910185 0.045946 BFGS: 158 16:19:48 -40.910341 0.044603 BFGS: 159 16:19:48 -40.910494 0.044687 BFGS: 160 16:19:48 -40.910646 0.043272 BFGS: 161 16:19:48 -40.910793 0.044886 BFGS: 162 16:19:48 -40.910944 0.042103 BFGS: 163 16:19:48 -40.911084 0.045259 BFGS: 164 16:19:48 -40.911231 0.042819 BFGS: 165 16:19:48 -40.911370 0.044709 BFGS: 166 16:19:48 -40.911511 0.043694 BFGS: 167 16:19:49 -40.911647 0.044426 BFGS: 168 16:19:49 -40.911784 0.043967 BFGS: 169 16:19:49 -40.911919 0.044225 BFGS: 170 16:19:49 -40.912052 0.043908 BFGS: 171 16:19:49 -40.912184 0.043947 BFGS: 172 16:19:49 -40.912314 0.043640 BFGS: 173 16:19:49 -40.912443 0.043558 BFGS: 174 16:19:49 -40.912571 0.043216 BFGS: 175 16:19:49 -40.912697 0.043062 BFGS: 176 16:19:49 -40.912823 0.042667 BFGS: 177 16:19:49 -40.912947 0.042478 BFGS: 178 16:19:49 -40.913069 0.042010 BFGS: 179 16:19:49 -40.913191 0.041834 BFGS: 180 16:19:49 -40.913311 0.041249 BFGS: 181 16:19:49 -40.913430 0.041175 BFGS: 182 16:19:49 -40.913549 0.040363 BFGS: 183 16:19:49 -40.913665 0.040603 BFGS: 184 16:19:49 -40.913783 0.039272 BFGS: 185 16:19:49 -40.913896 0.040340 BFGS: 186 16:19:49 -40.914012 0.038056 BFGS: 187 16:19:49 -40.914122 0.040300 BFGS: 188 16:19:49 -40.914236 0.037961 BFGS: 189 16:19:49 -40.914345 0.039734 BFGS: 190 16:19:49 -40.914456 0.038412 BFGS: 191 16:19:49 -40.914564 0.039288 BFGS: 192 16:19:49 -40.914673 0.038522 BFGS: 193 16:19:49 -40.914780 0.038973 BFGS: 194 16:19:49 -40.914886 0.038389 BFGS: 195 16:19:49 -40.914992 0.038652 BFGS: 196 16:19:49 -40.915097 0.038112 BFGS: 197 16:19:49 -40.915201 0.038268 BFGS: 198 16:19:50 -40.915305 0.037743 BFGS: 199 16:19:50 -40.915408 0.037801 BFGS: 200 16:19:50 -40.915510 0.037303 BFGS: 201 16:19:50 -40.915612 0.037251 BFGS: 202 16:19:50 -40.915713 0.036798 BFGS: 203 16:19:50 -40.915813 0.036634 BFGS: 204 16:19:50 -40.915913 0.036239 BFGS: 205 16:19:50 -40.916012 0.035957 BFGS: 206 16:19:50 -40.916110 0.035651 BFGS: 207 16:19:50 -40.916208 0.035207 BFGS: 208 16:19:50 -40.916305 0.035099 BFGS: 209 16:19:50 -40.916403 0.034309 BFGS: 210 16:19:50 -40.916498 0.034781 BFGS: 211 16:19:50 -40.916595 0.033049 BFGS: 212 16:19:50 -40.916687 0.035110 BFGS: 213 16:19:50 -40.916785 0.032321 BFGS: 214 16:19:50 -40.916875 0.034810 BFGS: 215 16:19:50 -40.916970 0.033431 BFGS: 216 16:19:50 -40.917061 0.034413 BFGS: 217 16:19:50 -40.917154 0.033951 BFGS: 218 16:19:50 -40.917245 0.034322 BFGS: 219 16:19:50 -40.917337 0.034114 BFGS: 220 16:19:50 -40.917427 0.034254 BFGS: 221 16:19:50 -40.917518 0.034100 BFGS: 222 16:19:50 -40.917607 0.034126 BFGS: 223 16:19:50 -40.917697 0.033965 BFGS: 224 16:19:51 -40.917786 0.033922 BFGS: 225 16:19:51 -40.917875 0.033736 BFGS: 226 16:19:51 -40.917963 0.033645 BFGS: 227 16:19:51 -40.918051 0.033427 BFGS: 228 16:19:51 -40.918138 0.033304 BFGS: 229 16:19:51 -40.918226 0.033049 BFGS: 230 16:19:51 -40.918312 0.032911 BFGS: 231 16:19:51 -40.918399 0.032607 BFGS: 232 16:19:51 -40.918485 0.032481 BFGS: 233 16:19:51 -40.918570 0.032099 BFGS: 234 16:19:51 -40.918655 0.032046 BFGS: 235 16:19:51 -40.918740 0.031497 BFGS: 236 16:19:51 -40.918824 0.031682 BFGS: 237 16:19:51 -40.918909 0.030707 BFGS: 238 16:19:51 -40.918992 0.031614 BFGS: 239 16:19:51 -40.919077 0.029646 BFGS: 240 16:19:51 -40.919157 0.031915 BFGS: 241 16:19:51 -40.919241 0.029733 BFGS: 242 16:19:51 -40.919321 0.031499 BFGS: 243 16:19:52 -40.919403 0.030526 BFGS: 244 16:19:52 -40.919484 0.031250 BFGS: 245 16:19:52 -40.919564 0.030867 BFGS: 246 16:19:52 -40.919644 0.031151 BFGS: 247 16:19:52 -40.919724 0.030938 BFGS: 248 16:19:52 -40.919803 0.031029 BFGS: 249 16:19:52 -40.919881 0.030841 BFGS: 250 16:19:52 -40.919959 0.030823 BFGS: 251 16:19:52 -40.920037 0.030611 BFGS: 252 16:19:52 -40.920113 0.030519 BFGS: 253 16:19:52 -40.920190 0.030260 BFGS: 254 16:19:52 -40.920265 0.030112 BFGS: 255 16:19:52 -40.920340 0.029792 BFGS: 256 16:19:52 -40.920414 0.029609 BFGS: 257 16:19:52 -40.920488 0.029208 BFGS: 258 16:19:52 -40.920560 0.029023 BFGS: 259 16:19:52 -40.920632 0.028500 BFGS: 260 16:19:52 -40.920703 0.028389 BFGS: 261 16:19:52 -40.920773 0.027633 BFGS: 262 16:19:53 -40.920842 0.027806 BFGS: 263 16:19:53 -40.920911 0.026744 BFGS: 264 16:19:53 -40.920976 0.027974 BFGS: 265 16:19:53 -40.921044 0.025912 BFGS: 266 16:19:53 -40.921107 0.028292 BFGS: 267 16:19:53 -40.921173 0.026357 BFGS: 268 16:19:53 -40.921234 0.027965 BFGS: 269 16:19:53 -40.921297 0.027145 BFGS: 270 16:19:53 -40.921357 0.027881 BFGS: 271 16:19:53 -40.921418 0.027559 BFGS: 272 16:19:53 -40.921477 0.027929 BFGS: 273 16:19:53 -40.921535 0.027762 BFGS: 274 16:19:53 -40.921593 0.027971 BFGS: 275 16:19:54 -40.921650 0.027838 BFGS: 276 16:19:54 -40.921706 0.027965 BFGS: 277 16:19:54 -40.921762 0.027820 BFGS: 278 16:19:54 -40.921817 0.027904 BFGS: 279 16:19:54 -40.921871 0.027720 BFGS: 280 16:19:54 -40.921925 0.027793 BFGS: 281 16:19:54 -40.921979 0.027541 BFGS: 282 16:19:54 -40.922032 0.027647 BFGS: 283 16:19:54 -40.922085 0.027273 BFGS: 284 16:19:54 -40.922137 0.027502 BFGS: 285 16:19:54 -40.922190 0.026882 BFGS: 286 16:19:54 -40.922241 0.027447 BFGS: 287 16:19:54 -40.922293 0.026321 BFGS: 288 16:19:55 -40.922344 0.027584 BFGS: 289 16:19:55 -40.922396 0.025808 BFGS: 290 16:19:55 -40.922445 0.027382 BFGS: 291 16:19:55 -40.922496 0.025372 BFGS: 292 16:19:55 -40.922543 0.025871 BFGS: 293 16:19:55 -40.922589 0.023037 BFGS: 294 16:19:55 -40.922631 0.021756 BFGS: 295 16:19:55 -40.922671 0.017414 BFGS: 296 16:19:55 -40.922706 0.016402 BFGS: 297 16:19:55 -40.922739 0.011436 BFGS: 298 16:19:55 -40.922768 0.011411 BFGS: 299 16:19:55 -40.922802 0.010327 BFGS: 300 16:19:56 -40.922832 0.008461 BFGS: 301 16:19:56 -40.922870 0.012995 BFGS: 302 16:19:56 -40.922906 0.010785 BFGS: 303 16:19:56 -40.922947 0.012703 BFGS: 304 16:19:56 -40.922981 0.009037 BFGS: 305 16:19:56 -40.923008 0.010310 BFGS: 306 16:19:56 -40.923014 0.004082 BFGS: 307 16:19:56 -40.923019 0.006341 BFGS: 308 16:19:56 -40.923023 0.007600 BFGS: 309 16:19:56 -40.923028 0.010911 BFGS: 310 16:19:56 -40.923033 0.007784 BFGS: 311 16:19:56 -40.923038 0.005540 BFGS: 312 16:19:57 -40.923044 0.002931 BFGS: 313 16:19:57 -40.923050 0.003216 BFGS: 314 16:19:57 -40.923056 0.003781 BFGS: 315 16:19:57 -40.923063 0.005726 BFGS: 316 16:19:57 -40.923070 0.008776 BFGS: 317 16:19:57 -40.923076 0.012639 BFGS: 318 16:19:57 -40.923081 0.017054 BFGS: 319 16:19:57 -40.923085 0.021628 BFGS: 320 16:19:57 -40.923088 0.025647 BFGS: 321 16:19:57 -40.923093 0.029287 BFGS: 322 16:19:57 -40.923100 0.031382 BFGS: 323 16:19:57 -40.923109 0.032102 BFGS: 324 16:19:58 -40.923120 0.032300 BFGS: 325 16:19:58 -40.923132 0.032645 BFGS: 326 16:19:58 -40.923144 0.033080 BFGS: 327 16:19:58 -40.923157 0.033524 BFGS: 328 16:19:58 -40.923171 0.033908 BFGS: 329 16:19:58 -40.923186 0.034231 BFGS: 330 16:19:58 -40.923203 0.034412 BFGS: 331 16:19:58 -40.923220 0.034610 BFGS: 332 16:19:58 -40.923239 0.034303 BFGS: 333 16:19:59 -40.923257 0.035344 BFGS: 334 16:19:59 -40.923279 0.034225 BFGS: 335 16:19:59 -40.923299 0.035214 BFGS: 336 16:19:59 -40.923321 0.035081 BFGS: 337 16:19:59 -40.923344 0.035007 BFGS: 338 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16:20:58 -40.927992 0.000440 BFGS: 1102 16:20:58 -40.927992 0.000442 BFGS: 1103 16:20:58 -40.927992 0.000445 BFGS: 1104 16:20:58 -40.927992 0.000448 BFGS: 1105 16:20:58 -40.927992 0.000450 BFGS: 1106 16:20:58 -40.927993 0.000453 BFGS: 1107 16:20:58 -40.927993 0.000454 BFGS: 1108 16:20:58 -40.927993 0.000460 BFGS: 1109 16:20:58 -40.927993 0.000455 BFGS: 1110 16:20:58 -40.927993 0.000469 BFGS: 1111 16:20:58 -40.927993 0.000445 BFGS: 1112 16:20:58 -40.927993 0.000488 BFGS: 1113 16:20:58 -40.927993 0.000441 BFGS: 1114 16:20:58 -40.927993 0.000479 BFGS: 1115 16:20:58 -40.927993 0.000453 BFGS: 1116 16:20:58 -40.927993 0.000461 BFGS: 1117 16:20:58 -40.927994 0.000447 BFGS: 1118 16:20:58 -40.927994 0.000453 BFGS: 1119 16:20:58 -40.927994 0.000449 BFGS: 1120 16:20:58 -40.927994 0.000453 BFGS: 1121 16:20:58 -40.927994 0.000452 BFGS: 1122 16:20:58 -40.927994 0.000454 BFGS: 1123 16:20:58 -40.927994 0.000455 BFGS: 1124 16:20:58 -40.927994 0.000457 BFGS: 1125 16:20:58 -40.927994 0.000458 BFGS: 1126 16:20:58 -40.927994 0.000460 BFGS: 1127 16:20:58 -40.927994 0.000461 BFGS: 1128 16:20:58 -40.927994 0.000462 BFGS: 1129 16:20:58 -40.927994 0.000463 BFGS: 1130 16:20:58 -40.927994 0.000464 BFGS: 1131 16:20:58 -40.927995 0.000465 BFGS: 1132 16:20:58 -40.927995 0.000466 BFGS: 1133 16:20:58 -40.927995 0.000466 BFGS: 1134 16:20:58 -40.927995 0.000467 BFGS: 1135 16:20:58 -40.927995 0.000468 BFGS: 1136 16:20:58 -40.927995 0.000469 BFGS: 1137 16:20:58 -40.927995 0.000473 BFGS: 1138 16:20:58 -40.927995 0.000475 BFGS: 1139 16:20:59 -40.927995 0.000466 BFGS: 1140 16:20:59 -40.927995 0.000452 BFGS: 1141 16:20:59 -40.927995 0.000427 BFGS: 1142 16:20:59 -40.927995 0.000395 BFGS: 1143 16:20:59 -40.927995 0.000354 BFGS: 1144 16:20:59 -40.927995 0.000312 BFGS: 1145 16:20:59 -40.927996 0.000285 BFGS: 1146 16:20:59 -40.927996 0.000268 BFGS: 1147 16:20:59 -40.927996 0.000253 BFGS: 1148 16:20:59 -40.927996 0.000245 BFGS: 1149 16:20:59 -40.927996 0.000242 BFGS: 1150 16:20:59 -40.927996 0.000225 BFGS: 1151 16:20:59 -40.927996 0.000167 BFGS: 1152 16:20:59 -40.927996 0.000063 BFGS: 1153 16:20:59 -40.927997 0.000120 BFGS: 1154 16:20:59 -40.927997 0.000117 BFGS: 1155 16:20:59 -40.927997 0.000135 BFGS: 1156 16:20:59 -40.927997 0.000140 BFGS: 1157 16:20:59 -40.927997 0.000152 BFGS: 1158 16:20:59 -40.927997 0.000160 BFGS: 1159 16:20:59 -40.927997 0.000172 BFGS: 1160 16:20:59 -40.927997 0.000183 BFGS: 1161 16:20:59 -40.927997 0.000195 BFGS: 1162 16:20:59 -40.927997 0.000210 BFGS: 1163 16:20:59 -40.927997 0.000231 BFGS: 1164 16:20:59 -40.927997 0.000249 BFGS: 1165 16:20:59 -40.927997 0.000268 BFGS: 1166 16:20:59 -40.927997 0.000285 BFGS: 1167 16:20:59 -40.927997 0.000301 BFGS: 1168 16:20:59 -40.927997 0.000317 BFGS: 1169 16:20:59 -40.927997 0.000333 BFGS: 1170 16:20:59 -40.927997 0.000350 BFGS: 1171 16:20:59 -40.927997 0.000369 BFGS: 1172 16:20:59 -40.927997 0.000391 BFGS: 1173 16:20:59 -40.927997 0.000416 BFGS: 1174 16:20:59 -40.927997 0.000446 BFGS: 1175 16:20:59 -40.927998 0.000480 BFGS: 1176 16:20:59 -40.927998 0.000517 BFGS: 1177 16:20:59 -40.927998 0.000556 BFGS: 1178 16:20:59 -40.927998 0.000591 BFGS: 1179 16:20:59 -40.927998 0.000618 BFGS: 1180 16:20:59 -40.927999 0.000622 BFGS: 1181 16:20:59 -40.927999 0.000563 BFGS: 1182 16:20:59 -40.927999 0.000409 BFGS: 1183 16:20:59 -40.927999 0.000065 BFGS: 1184 16:20:59 -40.927999 0.000125 BFGS: 1185 16:20:59 -40.927999 0.000145 BFGS: 1186 16:20:59 -40.927999 0.000025 BFGS: 1187 16:20:59 -40.927999 0.000078 BFGS: 1188 16:20:59 -40.927999 0.000216 BFGS: 1189 16:20:59 -40.927999 0.000291 BFGS: 1190 16:20:59 -40.927999 0.000332 BFGS: 1191 16:20:59 -40.927999 0.000353 BFGS: 1192 16:20:59 -40.927999 0.000360 BFGS: 1193 16:20:59 -40.927999 0.000354 BFGS: 1194 16:20:59 -40.927999 0.000336 BFGS: 1195 16:20:59 -40.927999 0.000308 BFGS: 1196 16:20:59 -40.927999 0.000272 BFGS: 1197 16:20:59 -40.927999 0.000228 BFGS: 1198 16:20:59 -40.927999 0.000179 BFGS: 1199 16:20:59 -40.927999 0.000201 BFGS: 1200 16:20:59 -40.927999 0.000285 BFGS: 1201 16:20:59 -40.927999 0.000375 BFGS: 1202 16:20:59 -40.927999 0.000469 BFGS: 1203 16:20:59 -40.927999 0.000564 BFGS: 1204 16:20:59 -40.927999 0.000657 BFGS: 1205 16:20:59 -40.927999 0.000743 BFGS: 1206 16:20:59 -40.927999 0.000819 BFGS: 1207 16:20:59 -40.927999 0.000881 BFGS: 1208 16:20:59 -40.927999 0.000923 BFGS: 1209 16:20:59 -40.927999 0.000942 BFGS: 1210 16:20:59 -40.927999 0.000934 BFGS: 1211 16:21:00 -40.927999 0.000897 BFGS: 1212 16:21:00 -40.927999 0.000835 BFGS: 1213 16:21:00 -40.927999 0.000757 BFGS: 1214 16:21:00 -40.927999 0.000674 BFGS: 1215 16:21:00 -40.927999 0.000596 BFGS: 1216 16:21:00 -40.927999 0.000527 BFGS: 1217 16:21:00 -40.927999 0.000471 BFGS: 1218 16:21:00 -40.927999 0.000474 BFGS: 1219 16:21:00 -40.927999 0.000477 BFGS: 1220 16:21:00 -40.927999 0.000479 BFGS: 1221 16:21:00 -40.927999 0.000481 BFGS: 1222 16:21:00 -40.927999 0.000481 BFGS: 1223 16:21:00 -40.927999 0.000480 BFGS: 1224 16:21:00 -40.927999 0.000477 BFGS: 1225 16:21:00 -40.927999 0.000470 BFGS: 1226 16:21:00 -40.927999 0.000466 BFGS: 1227 16:21:00 -40.927999 0.000456 BFGS: 1228 16:21:00 -40.927999 0.000457 BFGS: 1229 16:21:00 -40.927999 0.000434 BFGS: 1230 16:21:00 -40.927999 0.000460 BFGS: 1231 16:21:00 -40.927999 0.000407 BFGS: 1232 16:21:00 -40.927999 0.000441 BFGS: 1233 16:21:00 -40.927999 0.000427 BFGS: 1234 16:21:00 -40.927999 0.000432 BFGS: 1235 16:21:00 -40.927999 0.000425 BFGS: 1236 16:21:00 -40.927999 0.000423 BFGS: 1237 16:21:00 -40.927999 0.000416 BFGS: 1238 16:21:00 -40.927999 0.000411 BFGS: 1239 16:21:00 -40.927999 0.000403 BFGS: 1240 16:21:00 -40.927999 0.000396 BFGS: 1241 16:21:00 -40.927999 0.000384 BFGS: 1242 16:21:00 -40.927999 0.000374 BFGS: 1243 16:21:00 -40.927999 0.000354 BFGS: 1244 16:21:00 -40.927999 0.000349 BFGS: 1245 16:21:00 -40.927999 0.000315 BFGS: 1246 16:21:00 -40.927999 0.000336 BFGS: 1247 16:21:00 -40.928000 0.000281 BFGS: 1248 16:21:00 -40.928000 0.000304 BFGS: 1249 16:21:00 -40.928000 0.000278 BFGS: 1250 16:21:00 -40.928000 0.000277 BFGS: 1251 16:21:00 -40.928000 0.000261 BFGS: 1252 16:21:00 -40.928000 0.000253 BFGS: 1253 16:21:00 -40.928000 0.000237 BFGS: 1254 16:21:00 -40.928000 0.000228 BFGS: 1255 16:21:00 -40.928000 0.000211 BFGS: 1256 16:21:00 -40.928000 0.000203 BFGS: 1257 16:21:00 -40.928000 0.000182 BFGS: 1258 16:21:00 -40.928000 0.000181 BFGS: 1259 16:21:00 -40.928000 0.000148 BFGS: 1260 16:21:00 -40.928000 0.000168 BFGS: 1261 16:21:00 -40.928000 0.000132 BFGS: 1262 16:21:00 -40.928000 0.000158 BFGS: 1263 16:21:00 -40.928000 0.000147 BFGS: 1264 16:21:00 -40.928000 0.000156 BFGS: 1265 16:21:00 -40.928000 0.000149 BFGS: 1266 16:21:00 -40.928000 0.000153 BFGS: 1267 16:21:00 -40.928000 0.000146 BFGS: 1268 16:21:00 -40.928000 0.000149 BFGS: 1269 16:21:00 -40.928000 0.000139 BFGS: 1270 16:21:00 -40.928000 0.000145 BFGS: 1271 16:21:00 -40.928000 0.000129 BFGS: 1272 16:21:00 -40.928000 0.000146 BFGS: 1273 16:21:00 -40.928000 0.000125 BFGS: 1274 16:21:00 -40.928000 0.000142 BFGS: 1275 16:21:00 -40.928000 0.000131 BFGS: 1276 16:21:00 -40.928000 0.000138 BFGS: 1277 16:21:00 -40.928000 0.000132 BFGS: 1278 16:21:00 -40.928000 0.000135 BFGS: 1279 16:21:00 -40.928000 0.000128 BFGS: 1280 16:21:00 -40.928000 0.000131 BFGS: 1281 16:21:00 -40.928000 0.000122 BFGS: 1282 16:21:01 -40.928000 0.000127 BFGS: 1283 16:21:01 -40.928000 0.000114 BFGS: 1284 16:21:01 -40.928000 0.000128 BFGS: 1285 16:21:01 -40.928000 0.000120 BFGS: 1286 16:21:01 -40.928000 0.000145 BFGS: 1287 16:21:01 -40.928000 0.000114 BFGS: 1288 16:21:01 -40.928000 0.000173 BFGS: 1289 16:21:01 -40.928000 0.000167 BFGS: 1290 16:21:01 -40.928000 0.000146 BFGS: 1291 16:21:01 -40.928000 0.000127 BFGS: 1292 16:21:01 -40.928000 0.000111 BFGS: 1293 16:21:01 -40.928000 0.000096 BFGS: 1294 16:21:01 -40.928000 0.000077 BFGS: 1295 16:21:01 -40.928000 0.000051 BFGS: 1296 16:21:01 -40.928000 0.000023 BFGS: 1297 16:21:01 -40.928000 0.000044 BFGS: 1298 16:21:01 -40.928000 0.000092 BFGS: 1299 16:21:01 -40.928000 0.000134 BFGS: 1300 16:21:01 -40.928000 0.000173 BFGS: 1301 16:21:01 -40.928000 0.000208 BFGS: 1302 16:21:01 -40.928000 0.000238 BFGS: 1303 16:21:01 -40.928000 0.000260 BFGS: 1304 16:21:01 -40.928000 0.000273 BFGS: 1305 16:21:01 -40.928000 0.000274 BFGS: 1306 16:21:01 -40.928000 0.000263 BFGS: 1307 16:21:01 -40.928000 0.000240 BFGS: 1308 16:21:01 -40.928000 0.000212 BFGS: 1309 16:21:01 -40.928000 0.000184 BFGS: 1310 16:21:01 -40.928000 0.000159 BFGS: 1311 16:21:01 -40.928000 0.000139 BFGS: 1312 16:21:01 -40.928000 0.000122 BFGS: 1313 16:21:01 -40.928000 0.000107 BFGS: 1314 16:21:01 -40.928000 0.000093 BFGS: 1315 16:21:01 -40.928000 0.000083 BFGS: 1316 16:21:01 -40.928000 0.000076 BFGS: 1317 16:21:01 -40.928000 0.000072 BFGS: 1318 16:21:01 -40.928000 0.000062 BFGS: 1319 16:21:01 -40.928000 0.000078 BFGS: 1320 16:21:01 -40.928000 0.000038 BFGS: 1321 16:21:01 -40.928000 0.000065 BFGS: 1322 16:21:01 -40.928000 0.000077 BFGS: 1323 16:21:01 -40.928000 0.000085 BFGS: 1324 16:21:01 -40.928000 0.000089 BFGS: 1325 16:21:01 -40.928000 0.000090 BFGS: 1326 16:21:01 -40.928000 0.000087 BFGS: 1327 16:21:01 -40.928000 0.000084 BFGS: 1328 16:21:01 -40.928000 0.000079 BFGS: 1329 16:21:01 -40.928000 0.000075 BFGS: 1330 16:21:01 -40.928000 0.000070 BFGS: 1331 16:21:01 -40.928000 0.000066 BFGS: 1332 16:21:01 -40.928000 0.000063 BFGS: 1333 16:21:01 -40.928000 0.000058 BFGS: 1334 16:21:01 -40.928000 0.000062 BFGS: 1335 16:21:01 -40.928000 0.000031 BFGS: 1336 16:21:01 -40.928000 0.000060 BFGS: 1337 16:21:01 -40.928000 0.000076 BFGS: 1338 16:21:01 -40.928000 0.000088 BFGS: 1339 16:21:01 -40.928000 0.000095 BFGS: 1340 16:21:01 -40.928000 0.000098 BFGS: 1341 16:21:01 -40.928000 0.000095 BFGS: 1342 16:21:01 -40.928000 0.000089 BFGS: 1343 16:21:01 -40.928000 0.000082 BFGS: 1344 16:21:01 -40.928000 0.000075 BFGS: 1345 16:21:01 -40.928000 0.000068 BFGS: 1346 16:21:01 -40.928000 0.000063 BFGS: 1347 16:21:01 -40.928000 0.000056 BFGS: 1348 16:21:01 -40.928000 0.000054 BFGS: 1349 16:21:01 -40.928000 0.000036 BFGS: 1350 16:21:01 -40.928000 0.000073 BFGS: 1351 16:21:01 -40.928000 0.000072 BFGS: 1352 16:21:01 -40.928000 0.000068 BFGS: 1353 16:21:02 -40.928000 0.000062 BFGS: 1354 16:21:02 -40.928000 0.000057 BFGS: 1355 16:21:02 -40.928000 0.000051 BFGS: 1356 16:21:02 -40.928000 0.000047 BFGS: 1357 16:21:02 -40.928000 0.000052 BFGS: 1358 16:21:02 -40.928000 0.000025 BFGS: 1359 16:21:02 -40.928000 0.000045 BFGS: 1360 16:21:02 -40.928000 0.000091 BFGS: 1361 16:21:02 -40.928000 0.000116 BFGS: 1362 16:21:02 -40.928000 0.000121 BFGS: 1363 16:21:02 -40.928000 0.000108 BFGS: 1364 16:21:02 -40.928000 0.000074 BFGS: 1365 16:21:02 -40.928000 0.000059 BFGS: 1366 16:21:02 -40.928000 0.000021 BFGS: 1367 16:21:02 -40.928000 0.000004 BFGS: 1368 16:21:02 -40.928000 0.000000 BFGS: 1369 16:21:02 -40.928000 0.000000 Minimization converged after 1369 steps. Maximum force component: 2.0112910226188753e-09 eV/Angstrom Maximum stress component: 6.864152470792238e-12 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 = [[8.20886893e-01 0.00000000e+00 7.12921961e-01] [1.79113107e-01 1.00000000e+00 2.87078039e-01] [3.20886893e-01 5.00000000e-01 7.12921961e-01] [6.79113107e-01 5.00000000e-01 2.87078039e-01] [6.90844629e-01 4.14887310e-18 3.06044832e-01] [3.09155371e-01 1.00000000e+00 6.93955168e-01] [1.90844629e-01 5.00000000e-01 3.06044832e-01] [8.09155371e-01 5.00000000e-01 6.93955168e-01] [6.50609283e-02 7.41317324e-01 2.03502121e-01] [9.34939072e-01 7.41317324e-01 7.96497879e-01] [5.65060928e-01 2.41317324e-01 2.03502121e-01] [4.34939072e-01 2.41317324e-01 7.96497879e-01] [9.34939072e-01 2.58682676e-01 7.96497879e-01] [6.50609283e-02 2.58682676e-01 2.03502121e-01] [4.34939072e-01 7.58682676e-01 7.96497879e-01] [5.65060928e-01 7.58682676e-01 2.03502121e-01]] cellpar = Cell([[28.66240861228607, 7.969919620687333e-14, -24.860451952057737], [2.349998323571686e-14, 21.376308365947445, 8.442143925665204e-14], [-7.8530115560403, 1.2118496800811947e-14, 10.616539042197454]]) forces = [[ 9.84833326e-10 2.83079124e-23 2.01129102e-09] [-9.84833326e-10 -2.83079124e-23 -2.01129102e-09] [ 9.84833326e-10 2.83079124e-23 2.01129102e-09] [-9.84833326e-10 -2.83079124e-23 -2.01129102e-09] [-9.84833326e-10 -2.83079124e-23 -2.01129102e-09] [ 9.84833326e-10 2.83079124e-23 2.01129102e-09] [-9.84833326e-10 -2.83079124e-23 -2.01129102e-09] [ 9.84833326e-10 2.83079124e-23 2.01129102e-09] [ 8.20778098e-10 2.35477122e-23 1.67124634e-09] [-8.20778098e-10 -2.35477122e-23 -1.67124634e-09] [ 8.20778098e-10 2.35477122e-23 1.67124634e-09] [-8.20778098e-10 -2.35477122e-23 -1.67124634e-09] [-8.20778098e-10 -2.35477122e-23 -1.67124634e-09] [ 8.20778098e-10 2.35477122e-23 1.67124634e-09] [-8.20778098e-10 -2.35477122e-23 -1.67124634e-09] [ 8.20778098e-10 2.35477122e-23 1.67124634e-09]] stress = [-1.65021973e-12 -1.03897045e-38 -6.86415247e-12 3.07628460e-26 -3.36561061e-12 1.50835504e-26] energy per atom = -2.557999990089479 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0