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 18:57:00 -34.884051 1.438858 BFGS: 1 18:57:00 -35.363151 1.328730 BFGS: 2 18:57:00 -36.363272 1.079525 BFGS: 3 18:57:00 -37.173811 0.836531 BFGS: 4 18:57:00 -37.801183 0.708008 BFGS: 5 18:57:00 -38.285927 0.616749 BFGS: 6 18:57:00 -38.647546 0.550233 BFGS: 7 18:57:00 -38.904238 0.501305 BFGS: 8 18:57:00 -39.053261 0.472903 BFGS: 9 18:57:00 -39.111878 0.461908 BFGS: 10 18:57:00 -39.124785 0.456722 BFGS: 11 18:57:00 -39.141420 0.451416 BFGS: 12 18:57:00 -39.180157 0.438891 BFGS: 13 18:57:00 -39.221494 0.425787 BFGS: 14 18:57:00 -39.264334 0.412344 BFGS: 15 18:57:00 -39.307912 0.398845 BFGS: 16 18:57:00 -39.351671 0.385425 BFGS: 17 18:57:00 -39.395205 0.372218 BFGS: 18 18:57:00 -39.438213 0.359301 BFGS: 19 18:57:00 -39.480485 0.346729 BFGS: 20 18:57:00 -39.521872 0.334518 BFGS: 21 18:57:00 -39.562274 0.322680 BFGS: 22 18:57:00 -39.601627 0.311216 BFGS: 23 18:57:00 -39.639896 0.303350 BFGS: 24 18:57:00 -39.677063 0.296856 BFGS: 25 18:57:00 -39.713125 0.290519 BFGS: 26 18:57:00 -39.748091 0.284342 BFGS: 27 18:57:00 -39.781977 0.278324 BFGS: 28 18:57:00 -39.814804 0.272464 BFGS: 29 18:57:00 -39.846599 0.266756 BFGS: 30 18:57:00 -39.877388 0.261196 BFGS: 31 18:57:00 -39.907202 0.255777 BFGS: 32 18:57:00 -39.936072 0.250493 BFGS: 33 18:57:00 -39.964030 0.245335 BFGS: 34 18:57:00 -39.991107 0.240274 BFGS: 35 18:57:00 -40.017349 0.235145 BFGS: 36 18:57:00 -40.042820 0.229757 BFGS: 37 18:57:00 -40.067600 0.224006 BFGS: 38 18:57:00 -40.091771 0.217886 BFGS: 39 18:57:00 -40.115445 0.212668 BFGS: 40 18:57:00 -40.138905 0.211158 BFGS: 41 18:57:00 -40.162584 0.213690 BFGS: 42 18:57:00 -40.187012 0.220315 BFGS: 43 18:57:00 -40.212321 0.259409 BFGS: 44 18:57:00 -40.238627 0.328201 BFGS: 45 18:57:00 -40.266652 0.395225 BFGS: 46 18:57:00 -40.304426 0.459403 BFGS: 47 18:57:00 -40.403206 1.017298 BFGS: 48 18:57:00 -40.487789 0.680877 BFGS: 49 18:57:00 -40.517728 0.824471 BFGS: 50 18:57:00 -40.546627 0.962621 BFGS: 51 18:57:00 -40.575176 1.058762 BFGS: 52 18:57:00 -40.603399 1.033727 BFGS: 53 18:57:00 -40.571384 1.379316 BFGS: 54 18:57:00 -40.623736 0.813432 BFGS: 55 18:57:00 -40.629159 0.679333 BFGS: 56 18:57:00 -40.634134 0.679388 BFGS: 57 18:57:00 -40.638680 0.720111 BFGS: 58 18:57:00 -40.612456 1.292752 BFGS: 59 18:57:00 -40.656415 0.924538 BFGS: 60 18:57:00 -40.660577 0.965820 BFGS: 61 18:57:00 -40.669804 1.098008 BFGS: 62 18:57:00 -40.679874 1.285672 BFGS: 63 18:57:00 -40.686078 1.321807 BFGS: 64 18:57:00 -40.693134 1.323499 BFGS: 65 18:57:00 -40.700165 1.196377 BFGS: 66 18:57:00 -40.712527 1.139275 BFGS: 67 18:57:00 -40.726439 0.691210 BFGS: 68 18:57:00 -40.737716 0.313110 BFGS: 69 18:57:00 -40.740529 0.056610 BFGS: 70 18:57:00 -40.740812 0.056133 BFGS: 71 18:57:00 -40.740979 0.062904 BFGS: 72 18:57:00 -40.741187 0.067552 BFGS: 73 18:57:00 -40.741727 0.076215 BFGS: 74 18:57:00 -40.742970 0.094161 BFGS: 75 18:57:00 -40.745846 0.149477 BFGS: 76 18:57:00 -40.749539 0.183608 BFGS: 77 18:57:00 -40.754040 0.187563 BFGS: 78 18:57:00 -40.765452 0.156206 BFGS: 79 18:57:00 -40.799543 0.451970 BFGS: 80 18:57:00 -40.837997 0.397021 BFGS: 81 18:57:00 -40.845130 0.229053 BFGS: 82 18:57:00 -40.845640 0.305087 BFGS: 83 18:57:00 -40.849491 0.107589 BFGS: 84 18:57:00 -40.850932 0.117481 BFGS: 85 18:57:00 -40.852916 0.092059 BFGS: 86 18:57:00 -40.854143 0.090689 BFGS: 87 18:57:01 -40.854542 0.086570 BFGS: 88 18:57:01 -40.854595 0.077527 BFGS: 89 18:57:01 -40.855674 0.081840 BFGS: 90 18:57:01 -40.856893 0.180341 BFGS: 91 18:57:01 -40.858675 0.248248 BFGS: 92 18:57:01 -40.860523 0.288561 BFGS: 93 18:57:01 -40.862419 0.310949 BFGS: 94 18:57:01 -40.864338 0.322994 BFGS: 95 18:57:01 -40.866267 0.324445 BFGS: 96 18:57:01 -40.868199 0.315962 BFGS: 97 18:57:01 -40.870127 0.296407 BFGS: 98 18:57:01 -40.872031 0.265494 BFGS: 99 18:57:01 -40.873875 0.222326 BFGS: 100 18:57:01 -40.875603 0.166455 BFGS: 101 18:57:01 -40.877139 0.111649 BFGS: 102 18:57:01 -40.878394 0.083318 BFGS: 103 18:57:01 -40.879273 0.113769 BFGS: 104 18:57:01 -40.879696 0.190877 BFGS: 105 18:57:01 -40.879761 0.202583 BFGS: 106 18:57:01 -40.879839 0.216097 BFGS: 107 18:57:01 -40.879922 0.220605 BFGS: 108 18:57:01 -40.880186 0.230702 BFGS: 109 18:57:01 -40.880661 0.234679 BFGS: 110 18:57:01 -40.881242 0.238800 BFGS: 111 18:57:01 -40.881946 0.237001 BFGS: 112 18:57:01 -40.882767 0.235387 BFGS: 113 18:57:01 -40.883708 0.229719 BFGS: 114 18:57:01 -40.884764 0.224826 BFGS: 115 18:57:01 -40.885943 0.216449 BFGS: 116 18:57:01 -40.887242 0.209430 BFGS: 117 18:57:01 -40.888669 0.199054 BFGS: 118 18:57:01 -40.890213 0.190508 BFGS: 119 18:57:01 -40.891866 0.178666 BFGS: 120 18:57:01 -40.893593 0.168862 BFGS: 121 18:57:01 -40.895342 0.156205 BFGS: 122 18:57:01 -40.897038 0.145406 BFGS: 123 18:57:01 -40.898594 0.133153 BFGS: 124 18:57:01 -40.899961 0.122206 BFGS: 125 18:57:01 -40.901104 0.111945 BFGS: 126 18:57:01 -40.902055 0.102075 BFGS: 127 18:57:01 -40.902827 0.094689 BFGS: 128 18:57:01 -40.903472 0.086302 BFGS: 129 18:57:01 -40.904002 0.082007 BFGS: 130 18:57:01 -40.904461 0.074459 BFGS: 131 18:57:01 -40.904845 0.073562 BFGS: 132 18:57:01 -40.905196 0.065386 BFGS: 133 18:57:01 -40.905493 0.068477 BFGS: 134 18:57:01 -40.905782 0.059454 BFGS: 135 18:57:01 -40.906032 0.063811 BFGS: 136 18:57:01 -40.906279 0.058427 BFGS: 137 18:57:01 -40.906506 0.060062 BFGS: 138 18:57:01 -40.906730 0.057731 BFGS: 139 18:57:01 -40.906943 0.058003 BFGS: 140 18:57:01 -40.907152 0.056850 BFGS: 141 18:57:01 -40.907356 0.056710 BFGS: 142 18:57:01 -40.907556 0.055936 BFGS: 143 18:57:01 -40.907752 0.055590 BFGS: 144 18:57:01 -40.907945 0.054898 BFGS: 145 18:57:01 -40.908134 0.054428 BFGS: 146 18:57:01 -40.908321 0.053727 BFGS: 147 18:57:01 -40.908504 0.053172 BFGS: 148 18:57:01 -40.908684 0.052434 BFGS: 149 18:57:01 -40.908861 0.051820 BFGS: 150 18:57:01 -40.909036 0.051035 BFGS: 151 18:57:01 -40.909207 0.050389 BFGS: 152 18:57:01 -40.909377 0.049549 BFGS: 153 18:57:01 -40.909543 0.048903 BFGS: 154 18:57:01 -40.909708 0.047989 BFGS: 155 18:57:01 -40.909869 0.047398 BFGS: 156 18:57:01 -40.910029 0.046351 BFGS: 157 18:57:01 -40.910186 0.045940 BFGS: 158 18:57:01 -40.910342 0.044579 BFGS: 159 18:57:01 -40.910495 0.044692 BFGS: 160 18:57:01 -40.910647 0.043257 BFGS: 161 18:57:01 -40.910794 0.044929 BFGS: 162 18:57:01 -40.910945 0.042109 BFGS: 163 18:57:01 -40.911085 0.045268 BFGS: 164 18:57:01 -40.911232 0.042884 BFGS: 165 18:57:01 -40.911370 0.044719 BFGS: 166 18:57:01 -40.911511 0.043735 BFGS: 167 18:57:01 -40.911648 0.044443 BFGS: 168 18:57:01 -40.911785 0.043992 BFGS: 169 18:57:01 -40.911919 0.044241 BFGS: 170 18:57:01 -40.912053 0.043925 BFGS: 171 18:57:01 -40.912184 0.043958 BFGS: 172 18:57:01 -40.912315 0.043650 BFGS: 173 18:57:01 -40.912444 0.043564 BFGS: 174 18:57:01 -40.912572 0.043221 BFGS: 175 18:57:01 -40.912698 0.043064 BFGS: 176 18:57:01 -40.912823 0.042666 BFGS: 177 18:57:01 -40.912947 0.042477 BFGS: 178 18:57:01 -40.913070 0.042005 BFGS: 179 18:57:01 -40.913191 0.041830 BFGS: 180 18:57:01 -40.913312 0.041240 BFGS: 181 18:57:01 -40.913430 0.041172 BFGS: 182 18:57:01 -40.913549 0.040346 BFGS: 183 18:57:01 -40.913665 0.040605 BFGS: 184 18:57:01 -40.913783 0.039246 BFGS: 185 18:57:01 -40.913896 0.040357 BFGS: 186 18:57:01 -40.914012 0.038038 BFGS: 187 18:57:01 -40.914122 0.040306 BFGS: 188 18:57:01 -40.914236 0.037997 BFGS: 189 18:57:01 -40.914345 0.039731 BFGS: 190 18:57:01 -40.914456 0.038441 BFGS: 191 18:57:01 -40.914564 0.039291 BFGS: 192 18:57:01 -40.914672 0.038539 BFGS: 193 18:57:01 -40.914779 0.038977 BFGS: 194 18:57:01 -40.914886 0.038397 BFGS: 195 18:57:01 -40.914992 0.038653 BFGS: 196 18:57:01 -40.915097 0.038114 BFGS: 197 18:57:01 -40.915201 0.038266 BFGS: 198 18:57:01 -40.915305 0.037740 BFGS: 199 18:57:01 -40.915407 0.037796 BFGS: 200 18:57:01 -40.915510 0.037295 BFGS: 201 18:57:01 -40.915611 0.037245 BFGS: 202 18:57:01 -40.915712 0.036787 BFGS: 203 18:57:01 -40.915812 0.036625 BFGS: 204 18:57:01 -40.915912 0.036225 BFGS: 205 18:57:01 -40.916011 0.035946 BFGS: 206 18:57:01 -40.916109 0.035635 BFGS: 207 18:57:01 -40.916207 0.035196 BFGS: 208 18:57:01 -40.916304 0.035080 BFGS: 209 18:57:01 -40.916402 0.034297 BFGS: 210 18:57:01 -40.916497 0.034758 BFGS: 211 18:57:01 -40.916594 0.033032 BFGS: 212 18:57:01 -40.916686 0.035093 BFGS: 213 18:57:01 -40.916783 0.032287 BFGS: 214 18:57:01 -40.916874 0.034796 BFGS: 215 18:57:01 -40.916969 0.033418 BFGS: 216 18:57:01 -40.917060 0.034399 BFGS: 217 18:57:01 -40.917153 0.033944 BFGS: 218 18:57:01 -40.917244 0.034313 BFGS: 219 18:57:01 -40.917335 0.034111 BFGS: 220 18:57:01 -40.917426 0.034250 BFGS: 221 18:57:01 -40.917516 0.034100 BFGS: 222 18:57:01 -40.917606 0.034126 BFGS: 223 18:57:01 -40.917695 0.033969 BFGS: 224 18:57:01 -40.917784 0.033925 BFGS: 225 18:57:01 -40.917873 0.033742 BFGS: 226 18:57:01 -40.917961 0.033650 BFGS: 227 18:57:01 -40.918049 0.033436 BFGS: 228 18:57:01 -40.918137 0.033312 BFGS: 229 18:57:01 -40.918224 0.033060 BFGS: 230 18:57:01 -40.918310 0.032920 BFGS: 231 18:57:01 -40.918397 0.032622 BFGS: 232 18:57:01 -40.918483 0.032491 BFGS: 233 18:57:01 -40.918568 0.032118 BFGS: 234 18:57:01 -40.918653 0.032052 BFGS: 235 18:57:02 -40.918738 0.031525 BFGS: 236 18:57:02 -40.918822 0.031677 BFGS: 237 18:57:02 -40.918907 0.030754 BFGS: 238 18:57:02 -40.918990 0.031576 BFGS: 239 18:57:02 -40.919075 0.029693 BFGS: 240 18:57:02 -40.919155 0.031896 BFGS: 241 18:57:02 -40.919239 0.029632 BFGS: 242 18:57:02 -40.919319 0.031509 BFGS: 243 18:57:02 -40.919401 0.030469 BFGS: 244 18:57:02 -40.919481 0.031241 BFGS: 245 18:57:02 -40.919562 0.030845 BFGS: 246 18:57:02 -40.919642 0.031148 BFGS: 247 18:57:02 -40.919722 0.030937 BFGS: 248 18:57:02 -40.919801 0.031037 BFGS: 249 18:57:02 -40.919879 0.030857 BFGS: 250 18:57:02 -40.919957 0.030845 BFGS: 251 18:57:02 -40.920035 0.030643 BFGS: 252 18:57:02 -40.920112 0.030555 BFGS: 253 18:57:02 -40.920188 0.030308 BFGS: 254 18:57:02 -40.920264 0.030163 BFGS: 255 18:57:02 -40.920339 0.029856 BFGS: 256 18:57:02 -40.920413 0.029672 BFGS: 257 18:57:02 -40.920487 0.029288 BFGS: 258 18:57:02 -40.920559 0.029094 BFGS: 259 18:57:02 -40.920631 0.028599 BFGS: 260 18:57:02 -40.920702 0.028459 BFGS: 261 18:57:02 -40.920773 0.027760 BFGS: 262 18:57:02 -40.920841 0.027850 BFGS: 263 18:57:02 -40.920910 0.026835 BFGS: 264 18:57:02 -40.920976 0.027865 BFGS: 265 18:57:02 -40.921044 0.025969 BFGS: 266 18:57:02 -40.921107 0.028267 BFGS: 267 18:57:02 -40.921173 0.026133 BFGS: 268 18:57:02 -40.921235 0.027963 BFGS: 269 18:57:02 -40.921298 0.026995 BFGS: 270 18:57:02 -40.921358 0.027831 BFGS: 271 18:57:02 -40.921419 0.027466 BFGS: 272 18:57:02 -40.921478 0.027873 BFGS: 273 18:57:02 -40.921536 0.027698 BFGS: 274 18:57:02 -40.921594 0.027923 BFGS: 275 18:57:02 -40.921651 0.027795 BFGS: 276 18:57:02 -40.921707 0.027928 BFGS: 277 18:57:02 -40.921763 0.027793 BFGS: 278 18:57:02 -40.921818 0.027878 BFGS: 279 18:57:02 -40.921873 0.027709 BFGS: 280 18:57:02 -40.921927 0.027776 BFGS: 281 18:57:02 -40.921980 0.027547 BFGS: 282 18:57:02 -40.922033 0.027633 BFGS: 283 18:57:02 -40.922086 0.027300 BFGS: 284 18:57:02 -40.922138 0.027478 BFGS: 285 18:57:02 -40.922191 0.026941 BFGS: 286 18:57:02 -40.922242 0.027385 BFGS: 287 18:57:02 -40.922294 0.026415 BFGS: 288 18:57:02 -40.922344 0.027475 BFGS: 289 18:57:02 -40.922396 0.025787 BFGS: 290 18:57:02 -40.922445 0.027385 BFGS: 291 18:57:02 -40.922496 0.025199 BFGS: 292 18:57:02 -40.922543 0.025960 BFGS: 293 18:57:02 -40.922590 0.022935 BFGS: 294 18:57:02 -40.922632 0.021950 BFGS: 295 18:57:02 -40.922672 0.017351 BFGS: 296 18:57:02 -40.922706 0.016602 BFGS: 297 18:57:02 -40.922740 0.011461 BFGS: 298 18:57:02 -40.922769 0.011591 BFGS: 299 18:57:02 -40.922802 0.010176 BFGS: 300 18:57:02 -40.922833 0.008545 BFGS: 301 18:57:02 -40.922871 0.012806 BFGS: 302 18:57:02 -40.922907 0.010786 BFGS: 303 18:57:02 -40.922948 0.012685 BFGS: 304 18:57:02 -40.922983 0.009114 BFGS: 305 18:57:02 -40.923011 0.010386 BFGS: 306 18:57:02 -40.923017 0.004183 BFGS: 307 18:57:02 -40.923021 0.006367 BFGS: 308 18:57:02 -40.923026 0.007577 BFGS: 309 18:57:02 -40.923031 0.010911 BFGS: 310 18:57:02 -40.923036 0.007897 BFGS: 311 18:57:02 -40.923041 0.005531 BFGS: 312 18:57:02 -40.923047 0.003004 BFGS: 313 18:57:02 -40.923053 0.003281 BFGS: 314 18:57:02 -40.923059 0.003855 BFGS: 315 18:57:02 -40.923066 0.005746 BFGS: 316 18:57:02 -40.923073 0.009058 BFGS: 317 18:57:02 -40.923078 0.013513 BFGS: 318 18:57:02 -40.923082 0.018764 BFGS: 319 18:57:02 -40.923084 0.023917 BFGS: 320 18:57:02 -40.923086 0.023178 BFGS: 321 18:57:02 -40.923089 0.021928 BFGS: 322 18:57:02 -40.923090 0.023289 BFGS: 323 18:57:02 -40.923091 0.024187 BFGS: 324 18:57:02 -40.923091 0.025009 BFGS: 325 18:57:02 -40.923092 0.025703 BFGS: 326 18:57:02 -40.923094 0.027189 BFGS: 327 18:57:02 -40.923101 0.028453 BFGS: 328 18:57:02 -40.923111 0.030739 BFGS: 329 18:57:02 -40.923127 0.031470 BFGS: 330 18:57:02 -40.923142 0.033524 BFGS: 331 18:57:02 -40.923165 0.033141 BFGS: 332 18:57:02 -40.923185 0.035827 BFGS: 333 18:57:02 -40.923211 0.035918 BFGS: 334 18:57:02 -40.923238 0.037533 BFGS: 335 18:57:02 -40.923269 0.037565 BFGS: 336 18:57:02 -40.923301 0.038740 BFGS: 337 18:57:02 -40.923338 0.038084 BFGS: 338 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18:57:06 -40.927998 0.000447 BFGS: 1052 18:57:06 -40.927998 0.000404 BFGS: 1053 18:57:06 -40.927998 0.000445 BFGS: 1054 18:57:06 -40.927998 0.000395 BFGS: 1055 18:57:06 -40.927998 0.000442 BFGS: 1056 18:57:06 -40.927998 0.000400 BFGS: 1057 18:57:06 -40.927998 0.000436 BFGS: 1058 18:57:06 -40.927998 0.000401 BFGS: 1059 18:57:06 -40.927998 0.000429 BFGS: 1060 18:57:06 -40.927999 0.000392 BFGS: 1061 18:57:06 -40.927999 0.000423 BFGS: 1062 18:57:06 -40.927999 0.000379 BFGS: 1063 18:57:06 -40.927999 0.000422 BFGS: 1064 18:57:06 -40.927999 0.000374 BFGS: 1065 18:57:06 -40.927999 0.000421 BFGS: 1066 18:57:06 -40.927999 0.000382 BFGS: 1067 18:57:06 -40.927999 0.000416 BFGS: 1068 18:57:06 -40.927999 0.000386 BFGS: 1069 18:57:06 -40.927999 0.000411 BFGS: 1070 18:57:06 -40.927999 0.000382 BFGS: 1071 18:57:06 -40.927999 0.000406 BFGS: 1072 18:57:06 -40.927999 0.000371 BFGS: 1073 18:57:06 -40.927999 0.000406 BFGS: 1074 18:57:06 -40.927999 0.000361 BFGS: 1075 18:57:06 -40.927999 0.000411 BFGS: 1076 18:57:06 -40.927999 0.000363 BFGS: 1077 18:57:06 -40.927999 0.000416 BFGS: 1078 18:57:06 -40.927999 0.000371 BFGS: 1079 18:57:06 -40.927999 0.000418 BFGS: 1080 18:57:06 -40.927999 0.000379 BFGS: 1081 18:57:06 -40.927999 0.000418 BFGS: 1082 18:57:06 -40.927999 0.000382 BFGS: 1083 18:57:06 -40.927999 0.000421 BFGS: 1084 18:57:06 -40.927999 0.000389 BFGS: 1085 18:57:06 -40.927999 0.000427 BFGS: 1086 18:57:06 -40.927999 0.000411 BFGS: 1087 18:57:06 -40.927999 0.000423 BFGS: 1088 18:57:06 -40.927999 0.000409 BFGS: 1089 18:57:06 -40.927999 0.000415 BFGS: 1090 18:57:06 -40.927999 0.000388 BFGS: 1091 18:57:06 -40.927999 0.000411 BFGS: 1092 18:57:06 -40.927999 0.000351 BFGS: 1093 18:57:06 -40.927999 0.000430 BFGS: 1094 18:57:06 -40.927999 0.000354 BFGS: 1095 18:57:06 -40.927999 0.000433 BFGS: 1096 18:57:06 -40.927999 0.000402 BFGS: 1097 18:57:06 -40.927999 0.000434 BFGS: 1098 18:57:06 -40.927999 0.000419 BFGS: 1099 18:57:06 -40.927999 0.000434 BFGS: 1100 18:57:06 -40.927999 0.000413 BFGS: 1101 18:57:06 -40.927999 0.000435 BFGS: 1102 18:57:06 -40.927999 0.000394 BFGS: 1103 18:57:06 -40.927999 0.000444 BFGS: 1104 18:57:06 -40.927999 0.000392 BFGS: 1105 18:57:07 -40.927999 0.000444 BFGS: 1106 18:57:07 -40.927999 0.000398 BFGS: 1107 18:57:07 -40.927999 0.000438 BFGS: 1108 18:57:07 -40.927999 0.000391 BFGS: 1109 18:57:07 -40.927999 0.000430 BFGS: 1110 18:57:07 -40.927999 0.000375 BFGS: 1111 18:57:07 -40.927999 0.000427 BFGS: 1112 18:57:07 -40.927999 0.000364 BFGS: 1113 18:57:07 -40.927999 0.000426 BFGS: 1114 18:57:07 -40.927999 0.000375 BFGS: 1115 18:57:07 -40.927999 0.000418 BFGS: 1116 18:57:07 -40.927999 0.000378 BFGS: 1117 18:57:07 -40.927999 0.000408 BFGS: 1118 18:57:07 -40.927999 0.000364 BFGS: 1119 18:57:07 -40.927999 0.000400 BFGS: 1120 18:57:07 -40.927999 0.000340 BFGS: 1121 18:57:07 -40.927999 0.000396 BFGS: 1122 18:57:07 -40.927999 0.000331 BFGS: 1123 18:57:07 -40.927999 0.000388 BFGS: 1124 18:57:07 -40.927999 0.000333 BFGS: 1125 18:57:07 -40.927999 0.000373 BFGS: 1126 18:57:07 -40.927999 0.000320 BFGS: 1127 18:57:07 -40.927999 0.000358 BFGS: 1128 18:57:07 -40.927999 0.000298 BFGS: 1129 18:57:07 -40.927999 0.000349 BFGS: 1130 18:57:07 -40.927999 0.000285 BFGS: 1131 18:57:07 -40.927999 0.000335 BFGS: 1132 18:57:07 -40.927999 0.000278 BFGS: 1133 18:57:07 -40.928000 0.000316 BFGS: 1134 18:57:07 -40.928000 0.000255 BFGS: 1135 18:57:07 -40.928000 0.000300 BFGS: 1136 18:57:07 -40.928000 0.000141 BFGS: 1137 18:57:07 -40.928000 0.000186 BFGS: 1138 18:57:07 -40.928000 0.000151 BFGS: 1139 18:57:07 -40.928000 0.000027 BFGS: 1140 18:57:07 -40.928000 0.000166 BFGS: 1141 18:57:07 -40.928000 0.000390 BFGS: 1142 18:57:07 -40.928000 0.000618 BFGS: 1143 18:57:07 -40.928000 0.000691 BFGS: 1144 18:57:07 -40.928000 0.000550 BFGS: 1145 18:57:07 -40.928000 0.000219 BFGS: 1146 18:57:07 -40.928000 0.000236 BFGS: 1147 18:57:07 -40.928000 0.000107 BFGS: 1148 18:57:07 -40.928000 0.000283 BFGS: 1149 18:57:07 -40.928000 0.000173 BFGS: 1150 18:57:07 -40.928000 0.000132 BFGS: 1151 18:57:07 -40.928000 0.000075 BFGS: 1152 18:57:07 -40.928000 0.000146 BFGS: 1153 18:57:07 -40.928000 0.000284 BFGS: 1154 18:57:07 -40.928000 0.000375 BFGS: 1155 18:57:07 -40.928000 0.000390 BFGS: 1156 18:57:07 -40.928000 0.000510 BFGS: 1157 18:57:07 -40.928000 0.000439 BFGS: 1158 18:57:07 -40.928000 0.000528 BFGS: 1159 18:57:07 -40.928000 0.000452 BFGS: 1160 18:57:07 -40.928000 0.000465 BFGS: 1161 18:57:07 -40.928000 0.000356 BFGS: 1162 18:57:07 -40.928000 0.000539 BFGS: 1163 18:57:07 -40.928000 0.000505 BFGS: 1164 18:57:07 -40.928000 0.000118 BFGS: 1165 18:57:07 -40.928000 0.000149 BFGS: 1166 18:57:07 -40.928000 0.000283 BFGS: 1167 18:57:07 -40.928000 0.000437 BFGS: 1168 18:57:07 -40.928000 0.000199 BFGS: 1169 18:57:07 -40.928000 0.000169 BFGS: 1170 18:57:07 -40.928000 0.000257 BFGS: 1171 18:57:07 -40.928000 0.000190 BFGS: 1172 18:57:07 -40.928000 0.000123 BFGS: 1173 18:57:07 -40.928000 0.000055 BFGS: 1174 18:57:07 -40.928000 0.000028 BFGS: 1175 18:57:07 -40.928000 0.000019 BFGS: 1176 18:57:07 -40.928000 0.000013 BFGS: 1177 18:57:07 -40.928000 0.000008 BFGS: 1178 18:57:07 -40.928000 0.000003 BFGS: 1179 18:57:07 -40.928000 0.000017 BFGS: 1180 18:57:07 -40.928000 0.000039 BFGS: 1181 18:57:07 -40.928000 0.000075 BFGS: 1182 18:57:07 -40.928000 0.000132 BFGS: 1183 18:57:07 -40.928000 0.000199 BFGS: 1184 18:57:07 -40.928000 0.000177 BFGS: 1185 18:57:07 -40.928000 0.000092 BFGS: 1186 18:57:07 -40.928000 0.000287 BFGS: 1187 18:57:07 -40.928000 0.000163 BFGS: 1188 18:57:07 -40.928000 0.000140 BFGS: 1189 18:57:07 -40.928000 0.000150 BFGS: 1190 18:57:07 -40.928000 0.000235 BFGS: 1191 18:57:07 -40.928000 0.000190 BFGS: 1192 18:57:07 -40.928000 0.000250 BFGS: 1193 18:57:07 -40.928000 0.000248 BFGS: 1194 18:57:07 -40.928000 0.000230 BFGS: 1195 18:57:07 -40.928000 0.000197 BFGS: 1196 18:57:07 -40.928000 0.000202 BFGS: 1197 18:57:07 -40.928000 0.000104 BFGS: 1198 18:57:07 -40.928000 0.000255 BFGS: 1199 18:57:07 -40.928000 0.000305 BFGS: 1200 18:57:07 -40.928000 0.000281 BFGS: 1201 18:57:07 -40.928000 0.000209 BFGS: 1202 18:57:07 -40.928000 0.000229 BFGS: 1203 18:57:07 -40.928000 0.000139 BFGS: 1204 18:57:07 -40.928000 0.000250 BFGS: 1205 18:57:07 -40.928000 0.000267 BFGS: 1206 18:57:07 -40.928000 0.000225 BFGS: 1207 18:57:07 -40.928000 0.000199 BFGS: 1208 18:57:07 -40.928000 0.000162 BFGS: 1209 18:57:07 -40.928000 0.000191 BFGS: 1210 18:57:07 -40.928000 0.000061 BFGS: 1211 18:57:07 -40.928000 0.000193 BFGS: 1212 18:57:07 -40.928000 0.000271 BFGS: 1213 18:57:07 -40.928000 0.000284 BFGS: 1214 18:57:07 -40.928000 0.000136 BFGS: 1215 18:57:07 -40.928000 0.000202 BFGS: 1216 18:57:07 -40.928000 0.000210 BFGS: 1217 18:57:07 -40.928000 0.000192 BFGS: 1218 18:57:07 -40.928000 0.000195 BFGS: 1219 18:57:07 -40.928000 0.000114 BFGS: 1220 18:57:07 -40.928000 0.000270 BFGS: 1221 18:57:07 -40.928000 0.000282 BFGS: 1222 18:57:07 -40.928000 0.000201 BFGS: 1223 18:57:07 -40.928000 0.000227 BFGS: 1224 18:57:07 -40.928000 0.000150 BFGS: 1225 18:57:07 -40.928000 0.000250 BFGS: 1226 18:57:07 -40.928000 0.000257 BFGS: 1227 18:57:07 -40.928000 0.000212 BFGS: 1228 18:57:07 -40.928000 0.000216 BFGS: 1229 18:57:07 -40.928000 0.000141 BFGS: 1230 18:57:07 -40.928000 0.000272 BFGS: 1231 18:57:07 -40.928000 0.000298 BFGS: 1232 18:57:07 -40.928000 0.000258 BFGS: 1233 18:57:07 -40.928000 0.000222 BFGS: 1234 18:57:07 -40.928000 0.000194 BFGS: 1235 18:57:07 -40.928000 0.000152 BFGS: 1236 18:57:07 -40.928000 0.000204 BFGS: 1237 18:57:07 -40.928000 0.000048 BFGS: 1238 18:57:07 -40.928000 0.000179 BFGS: 1239 18:57:07 -40.928000 0.000238 BFGS: 1240 18:57:07 -40.928000 0.000246 BFGS: 1241 18:57:07 -40.928000 0.000184 BFGS: 1242 18:57:07 -40.928000 0.000182 BFGS: 1243 18:57:07 -40.928000 0.000094 BFGS: 1244 18:57:07 -40.928000 0.000226 BFGS: 1245 18:57:07 -40.928000 0.000246 BFGS: 1246 18:57:07 -40.928000 0.000186 BFGS: 1247 18:57:07 -40.928000 0.000178 BFGS: 1248 18:57:07 -40.928000 0.000099 BFGS: 1249 18:57:07 -40.928000 0.000223 BFGS: 1250 18:57:07 -40.928000 0.000233 BFGS: 1251 18:57:07 -40.928000 0.000175 BFGS: 1252 18:57:07 -40.928000 0.000179 BFGS: 1253 18:57:07 -40.928000 0.000095 BFGS: 1254 18:57:07 -40.928000 0.000204 BFGS: 1255 18:57:07 -40.928000 0.000215 BFGS: 1256 18:57:07 -40.928000 0.000019 BFGS: 1257 18:57:07 -40.928000 0.000045 BFGS: 1258 18:57:07 -40.928000 0.000114 BFGS: 1259 18:57:07 -40.928000 0.000105 BFGS: 1260 18:57:07 -40.928000 0.000099 BFGS: 1261 18:57:07 -40.928000 0.000111 BFGS: 1262 18:57:07 -40.928000 0.000074 BFGS: 1263 18:57:07 -40.928000 0.000182 BFGS: 1264 18:57:07 -40.928000 0.000190 BFGS: 1265 18:57:07 -40.928000 0.000093 BFGS: 1266 18:57:07 -40.928000 0.000189 BFGS: 1267 18:57:07 -40.928000 0.000134 BFGS: 1268 18:57:07 -40.928000 0.000063 BFGS: 1269 18:57:07 -40.928000 0.000196 BFGS: 1270 18:57:07 -40.928000 0.000081 BFGS: 1271 18:57:07 -40.928000 0.000049 BFGS: 1272 18:57:07 -40.928000 0.000077 BFGS: 1273 18:57:07 -40.928000 0.000192 BFGS: 1274 18:57:07 -40.928000 0.000147 BFGS: 1275 18:57:07 -40.928000 0.000071 BFGS: 1276 18:57:07 -40.928000 0.000190 BFGS: 1277 18:57:07 -40.928000 0.000057 BFGS: 1278 18:57:07 -40.928000 0.000058 BFGS: 1279 18:57:07 -40.928000 0.000123 BFGS: 1280 18:57:07 -40.928000 0.000104 BFGS: 1281 18:57:07 -40.928000 0.000127 BFGS: 1282 18:57:07 -40.928000 0.000143 BFGS: 1283 18:57:07 -40.928000 0.000063 BFGS: 1284 18:57:07 -40.928000 0.000206 BFGS: 1285 18:57:07 -40.928000 0.000093 BFGS: 1286 18:57:07 -40.928000 0.000082 BFGS: 1287 18:57:07 -40.928000 0.000106 BFGS: 1288 18:57:07 -40.928000 0.000106 BFGS: 1289 18:57:07 -40.928000 0.000033 BFGS: 1290 18:57:07 -40.928000 0.000146 BFGS: 1291 18:57:08 -40.928000 0.000051 BFGS: 1292 18:57:08 -40.928000 0.000070 BFGS: 1293 18:57:08 -40.928000 0.000120 BFGS: 1294 18:57:08 -40.928000 0.000039 BFGS: 1295 18:57:08 -40.928000 0.000157 BFGS: 1296 18:57:08 -40.928000 0.000034 BFGS: 1297 18:57:08 -40.928000 0.000017 BFGS: 1298 18:57:08 -40.928000 0.000076 BFGS: 1299 18:57:08 -40.928000 0.000152 BFGS: 1300 18:57:08 -40.928000 0.000029 BFGS: 1301 18:57:08 -40.928000 0.000063 BFGS: 1302 18:57:08 -40.928000 0.000138 BFGS: 1303 18:57:08 -40.928000 0.000067 BFGS: 1304 18:57:08 -40.928000 0.000077 BFGS: 1305 18:57:08 -40.928000 0.000073 BFGS: 1306 18:57:08 -40.928000 0.000011 BFGS: 1307 18:57:08 -40.928000 0.000108 BFGS: 1308 18:57:08 -40.928000 0.000051 BFGS: 1309 18:57:08 -40.928000 0.000084 BFGS: 1310 18:57:08 -40.928000 0.000061 BFGS: 1311 18:57:08 -40.928000 0.000027 BFGS: 1312 18:57:08 -40.928000 0.000149 BFGS: 1313 18:57:08 -40.928000 0.000020 BFGS: 1314 18:57:08 -40.928000 0.000071 BFGS: 1315 18:57:08 -40.928000 0.000115 BFGS: 1316 18:57:08 -40.928000 0.000024 BFGS: 1317 18:57:08 -40.928000 0.000088 BFGS: 1318 18:57:08 -40.928000 0.000066 BFGS: 1319 18:57:08 -40.928000 0.000026 BFGS: 1320 18:57:08 -40.928000 0.000136 BFGS: 1321 18:57:08 -40.928000 0.000034 BFGS: 1322 18:57:08 -40.928000 0.000066 BFGS: 1323 18:57:08 -40.928000 0.000155 BFGS: 1324 18:57:08 -40.928000 0.000017 BFGS: 1325 18:57:08 -40.928000 0.000014 BFGS: 1326 18:57:08 -40.928000 0.000066 BFGS: 1327 18:57:08 -40.928000 0.000016 BFGS: 1328 18:57:08 -40.928000 0.000019 BFGS: 1329 18:57:08 -40.928000 0.000058 BFGS: 1330 18:57:08 -40.928000 0.000017 BFGS: 1331 18:57:08 -40.928000 0.000029 BFGS: 1332 18:57:08 -40.928000 0.000162 BFGS: 1333 18:57:08 -40.928000 0.001955 BFGS: 1334 18:57:08 -40.928000 0.000125 BFGS: 1335 18:57:08 -40.928000 0.000100 BFGS: 1336 18:57:08 -40.928000 0.000146 BFGS: 1337 18:57:08 -40.928000 0.000224 BFGS: 1338 18:57:08 -40.928000 0.000247 BFGS: 1339 18:57:08 -40.928000 0.000072 BFGS: 1340 18:57:08 -40.928000 0.000100 BFGS: 1341 18:57:08 -40.928000 0.000028 BFGS: 1342 18:57:08 -40.928000 0.000017 BFGS: 1343 18:57:08 -40.928000 0.000003 BFGS: 1344 18:57:08 -40.928000 0.000000 BFGS: 1345 18:57:08 -40.928000 0.000000 Minimization converged after 1345 steps. Maximum force component: 1.8644418231517075e-09 eV/Angstrom Maximum stress component: 1.8672512315213846e-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 = [[7.39022205e-01 0.00000000e+00 5.53129442e-01] [2.60977795e-01 1.00000000e+00 4.46870558e-01] [2.39022205e-01 5.00000000e-01 5.53129442e-01] [7.60977795e-01 5.00000000e-01 4.46870558e-01] [6.89461237e-01 4.14887310e-18 3.38698427e-01] [3.10538763e-01 1.00000000e+00 6.61301573e-01] [1.89461237e-01 5.00000000e-01 3.38698427e-01] [8.10538763e-01 5.00000000e-01 6.61301573e-01] [2.47775977e-02 7.78772977e-01 1.07210572e-01] [9.75222402e-01 7.78772977e-01 8.92789428e-01] [5.24777598e-01 2.78772977e-01 1.07210572e-01] [4.75222402e-01 2.78772977e-01 8.92789428e-01] [9.75222402e-01 2.21227023e-01 8.92789428e-01] [2.47775977e-02 2.21227023e-01 1.07210572e-01] [4.75222402e-01 7.21227023e-01 8.92789428e-01] [5.24777598e-01 7.21227023e-01 1.07210572e-01]] cellpar = Cell([[19.345538152687794, 1.0876782123240485e-13, -26.46329840143992], [4.518428480306771e-14, 19.012547595833368, 1.0231667469559596e-13], [-2.1127090966518005, 1.156542288985047e-14, 11.242682551455609]]) forces = [[-2.57584759e-10 -4.00858159e-24 -5.59849778e-10] [ 2.57584759e-10 4.00858159e-24 5.59849778e-10] [-2.57584759e-10 -4.00858159e-24 -5.59849778e-10] [ 2.57584759e-10 4.00858159e-24 5.59849778e-10] [ 2.57584759e-10 4.00858159e-24 5.59849778e-10] [-2.57584759e-10 -4.00858159e-24 -5.59849778e-10] [ 2.57584759e-10 4.00858159e-24 5.59849778e-10] [-2.57584759e-10 -4.00858159e-24 -5.59849778e-10] [ 8.57636448e-10 1.33478325e-23 1.86444182e-09] [-8.57636448e-10 -1.33478325e-23 -1.86444182e-09] [ 8.57636448e-10 1.33478325e-23 1.86444182e-09] [-8.57636448e-10 -1.33478325e-23 -1.86444182e-09] [-8.57636448e-10 -1.33478325e-23 -1.86444182e-09] [ 8.57636448e-10 1.33478325e-23 1.86444182e-09] [-8.57636448e-10 -1.33478325e-23 -1.86444182e-09] [ 8.57636448e-10 1.33478325e-23 1.86444182e-09]] stress = [-3.95030365e-13 -1.78907798e-39 -1.86725123e-12 1.19476794e-26 -8.58848760e-13 5.49537677e-27] 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