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_WeiZhouLi_2019_BeO__MO_344044439515_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 15:19:22 20.884821 6.865478 BFGS: 1 15:19:22 19.368547 6.167435 BFGS: 2 15:19:22 17.791563 4.861362 BFGS: 3 15:19:22 16.634062 4.955391 BFGS: 4 15:19:22 15.586810 5.044324 BFGS: 5 15:19:22 14.578509 5.120649 BFGS: 6 15:19:22 13.607216 5.180210 BFGS: 7 15:19:22 12.658722 5.221273 BFGS: 8 15:19:22 11.718981 5.244802 BFGS: 9 15:19:22 10.786065 5.251313 BFGS: 10 15:19:22 9.856266 5.242933 BFGS: 11 15:19:22 8.937909 5.222329 BFGS: 12 15:19:22 8.040267 5.193415 BFGS: 13 15:19:22 7.177682 5.160432 BFGS: 14 15:19:22 6.360028 5.127343 BFGS: 15 15:19:22 5.592742 5.096505 BFGS: 16 15:19:22 4.871183 5.068002 BFGS: 17 15:19:22 4.177059 5.040359 BFGS: 18 15:19:22 3.478069 5.120566 BFGS: 19 15:19:22 2.676023 5.583055 BFGS: 20 15:19:22 1.539996 6.762748 BFGS: 21 15:19:22 -0.124032 8.019454 BFGS: 22 15:19:22 -1.895259 9.233393 BFGS: 23 15:19:22 -3.532323 9.836486 BFGS: 24 15:19:22 -4.698354 10.060061 BFGS: 25 15:19:22 -5.550104 9.879973 BFGS: 26 15:19:22 -6.266974 9.595133 BFGS: 27 15:19:22 -6.914092 9.251990 BFGS: 28 15:19:22 -7.516321 8.888845 BFGS: 29 15:19:22 -8.086524 8.517781 BFGS: 30 15:19:22 -8.632243 8.146365 BFGS: 31 15:19:22 -9.158536 7.767738 BFGS: 32 15:19:22 -9.671185 7.370325 BFGS: 33 15:19:23 -10.176714 7.007415 BFGS: 34 15:19:23 -10.679141 6.663033 BFGS: 35 15:19:23 -11.179668 6.485709 BFGS: 36 15:19:23 -11.678476 6.298979 BFGS: 37 15:19:23 -12.174125 6.098321 BFGS: 38 15:19:23 -12.663874 5.879216 BFGS: 39 15:19:23 -13.143953 5.643985 BFGS: 40 15:19:23 -13.610711 5.401228 BFGS: 41 15:19:23 -14.062004 5.165078 BFGS: 42 15:19:23 -14.497925 4.939980 BFGS: 43 15:19:23 -14.919368 4.724946 BFGS: 44 15:19:23 -15.327271 4.530766 BFGS: 45 15:19:23 -15.723575 4.340286 BFGS: 46 15:19:23 -16.108583 4.160595 BFGS: 47 15:19:23 -16.482503 3.992401 BFGS: 48 15:19:23 -16.845229 3.813039 BFGS: 49 15:19:23 -17.196732 3.649067 BFGS: 50 15:19:23 -17.537926 3.487311 BFGS: 51 15:19:23 -17.869262 3.349460 BFGS: 52 15:19:23 -18.191567 3.301238 BFGS: 53 15:19:23 -18.505310 3.254641 BFGS: 54 15:19:23 -18.811186 3.209428 BFGS: 55 15:19:23 -19.109613 3.165568 BFGS: 56 15:19:23 -19.401158 3.122862 BFGS: 57 15:19:23 -19.686171 3.081275 BFGS: 58 15:19:23 -19.965112 3.040644 BFGS: 59 15:19:23 -20.238268 3.000936 BFGS: 60 15:19:23 -20.506010 2.962022 BFGS: 61 15:19:23 -20.768569 2.923876 BFGS: 62 15:19:23 -21.026244 2.886391 BFGS: 63 15:19:23 -21.279217 2.849552 BFGS: 64 15:19:23 -21.527731 2.813274 BFGS: 65 15:19:23 -21.771929 2.777549 BFGS: 66 15:19:23 -22.012008 2.742308 BFGS: 67 15:19:23 -22.248080 2.707552 BFGS: 68 15:19:23 -22.480306 2.673225 BFGS: 69 15:19:23 -22.708775 2.639339 BFGS: 70 15:19:23 -22.933623 2.605865 BFGS: 71 15:19:23 -23.154921 2.572831 BFGS: 72 15:19:23 -23.372792 2.540209 BFGS: 73 15:19:23 -23.587293 2.508022 BFGS: 74 15:19:23 -23.798535 2.476240 BFGS: 75 15:19:23 -24.006563 2.444882 BFGS: 76 15:19:23 -24.211478 2.413918 BFGS: 77 15:19:23 -24.413315 2.383366 BFGS: 78 15:19:23 -24.612166 2.353196 BFGS: 79 15:19:23 -24.808059 2.323426 BFGS: 80 15:19:23 -25.001078 2.294024 BFGS: 81 15:19:23 -25.191246 2.265011 BFGS: 82 15:19:24 -25.378643 2.236354 BFGS: 83 15:19:24 -25.563286 2.208076 BFGS: 84 15:19:24 -25.745254 2.180143 BFGS: 85 15:19:24 -25.924559 2.152580 BFGS: 86 15:19:24 -26.101281 2.125353 BFGS: 87 15:19:24 -26.275427 2.098492 BFGS: 88 15:19:24 -26.447078 2.071961 BFGS: 89 15:19:24 -26.616240 2.045792 BFGS: 90 15:19:24 -26.782996 2.019947 BFGS: 91 15:19:24 -26.947347 1.994461 BFGS: 92 15:19:24 -27.109381 1.969293 BFGS: 93 15:19:24 -27.269093 1.944481 BFGS: 94 15:19:24 -27.426578 1.919978 BFGS: 95 15:19:24 -27.581823 1.895831 BFGS: 96 15:19:24 -27.734930 1.871988 BFGS: 97 15:19:24 -27.885879 1.848503 BFGS: 98 15:19:24 -28.034781 1.825318 BFGS: 99 15:19:24 -28.181602 1.802443 BFGS: 100 15:19:24 -28.326454 1.779760 BFGS: 101 15:19:24 -28.469278 1.757323 BFGS: 102 15:19:24 -28.610194 1.735135 BFGS: 103 15:19:24 -28.749149 1.713490 BFGS: 104 15:19:24 -28.886334 1.692748 BFGS: 105 15:19:24 -29.021772 1.672576 BFGS: 106 15:19:24 -29.155563 1.651945 BFGS: 107 15:19:25 -29.287573 1.631660 BFGS: 108 15:19:25 -29.417964 1.611632 BFGS: 109 15:19:25 -29.546644 1.591946 BFGS: 110 15:19:25 -29.673779 1.572508 BFGS: 111 15:19:25 -29.799273 1.553404 BFGS: 112 15:19:25 -29.923291 1.534542 BFGS: 113 15:19:25 -30.045735 1.516000 BFGS: 114 15:19:25 -30.166758 1.497678 BFGS: 115 15:19:25 -30.286263 1.479625 BFGS: 116 15:19:26 -30.404396 1.461768 BFGS: 117 15:19:26 -30.521072 1.444169 BFGS: 118 15:19:26 -30.636421 1.426766 BFGS: 119 15:19:26 -30.750370 1.409611 BFGS: 120 15:19:26 -30.863034 1.392654 BFGS: 121 15:19:26 -30.974354 1.375936 BFGS: 122 15:19:26 -31.084428 1.359414 BFGS: 123 15:19:26 -31.193210 1.343121 BFGS: 124 15:19:26 -31.300786 1.327017 BFGS: 125 15:19:26 -31.407111 1.311127 BFGS: 126 15:19:26 -31.512263 1.295428 BFGS: 127 15:19:27 -31.616217 1.279934 BFGS: 128 15:19:27 -31.719034 1.264629 BFGS: 129 15:19:27 -31.820696 1.249522 BFGS: 130 15:19:27 -31.921252 1.234603 BFGS: 131 15:19:27 -32.020690 1.219877 BFGS: 132 15:19:27 -32.119052 1.205335 BFGS: 133 15:19:27 -32.216330 1.190982 BFGS: 134 15:19:28 -32.312562 1.176810 BFGS: 135 15:19:28 -32.407742 1.162822 BFGS: 136 15:19:28 -32.501902 1.149012 BFGS: 137 15:19:28 -32.595041 1.135381 BFGS: 138 15:19:28 -32.687187 1.121924 BFGS: 139 15:19:28 -32.778339 1.108640 BFGS: 140 15:19:28 -32.868523 1.095526 BFGS: 141 15:19:28 -32.957741 1.082578 BFGS: 142 15:19:28 -33.046014 1.069795 BFGS: 143 15:19:28 -33.133347 1.057175 BFGS: 144 15:19:29 -33.219760 1.044715 BFGS: 145 15:19:29 -33.305258 1.032412 BFGS: 146 15:19:29 -33.389858 1.020266 BFGS: 147 15:19:29 -33.473566 1.008272 BFGS: 148 15:19:29 -33.556400 0.996429 BFGS: 149 15:19:29 -33.638364 0.984735 BFGS: 150 15:19:29 -33.719475 0.973187 BFGS: 151 15:19:29 -33.799740 0.961784 BFGS: 152 15:19:29 -33.879172 0.950523 BFGS: 153 15:19:29 -33.957778 0.939401 BFGS: 154 15:19:29 -34.035573 0.928418 BFGS: 155 15:19:29 -34.112562 0.917571 BFGS: 156 15:19:29 -34.188759 0.906858 BFGS: 157 15:19:29 -34.264170 0.896277 BFGS: 158 15:19:30 -34.338808 0.885827 BFGS: 159 15:19:30 -34.412679 0.875505 BFGS: 160 15:19:30 -34.485795 0.865310 BFGS: 161 15:19:30 -34.558162 0.855239 BFGS: 162 15:19:30 -34.629792 0.845292 BFGS: 163 15:19:30 -34.700690 0.835465 BFGS: 164 15:19:30 -34.770867 0.825758 BFGS: 165 15:19:30 -34.840329 0.816168 BFGS: 166 15:19:30 -34.909087 0.806694 BFGS: 167 15:19:30 -34.977146 0.797333 BFGS: 168 15:19:30 -35.044515 0.788086 BFGS: 169 15:19:30 -35.111202 0.778948 BFGS: 170 15:19:30 -35.177214 0.769920 BFGS: 171 15:19:30 -35.242558 0.760999 BFGS: 172 15:19:31 -35.307242 0.752184 BFGS: 173 15:19:31 -35.371272 0.743474 BFGS: 174 15:19:31 -35.434656 0.734866 BFGS: 175 15:19:31 -35.497400 0.726360 BFGS: 176 15:19:31 -35.559512 0.717953 BFGS: 177 15:19:31 -35.620996 0.709645 BFGS: 178 15:19:31 -35.681861 0.701435 BFGS: 179 15:19:31 -35.742113 0.693320 BFGS: 180 15:19:31 -35.801757 0.685300 BFGS: 181 15:19:31 -35.860801 0.677373 BFGS: 182 15:19:31 -35.919249 0.669538 BFGS: 183 15:19:32 -35.977109 0.661795 BFGS: 184 15:19:32 -36.034386 0.654141 BFGS: 185 15:19:32 -36.091086 0.646575 BFGS: 186 15:19:32 -36.147214 0.639097 BFGS: 187 15:19:32 -36.202777 0.631701 BFGS: 188 15:19:32 -36.257777 0.624391 BFGS: 189 15:19:32 -36.312221 0.617166 BFGS: 190 15:19:32 -36.366115 0.610023 BFGS: 191 15:19:32 -36.419466 0.602963 BFGS: 192 15:19:32 -36.472278 0.595984 BFGS: 193 15:19:32 -36.524557 0.589085 BFGS: 194 15:19:32 -36.576308 0.582264 BFGS: 195 15:19:32 -36.627537 0.575521 BFGS: 196 15:19:32 -36.678249 0.568855 BFGS: 197 15:19:33 -36.728448 0.562266 BFGS: 198 15:19:33 -36.778140 0.555745 BFGS: 199 15:19:33 -36.827325 0.549299 BFGS: 200 15:19:33 -36.875981 0.542919 BFGS: 201 15:19:33 -36.924072 0.536682 BFGS: 202 15:19:33 -36.971564 0.530849 BFGS: 203 15:19:33 -37.018436 0.525643 BFGS: 204 15:19:33 -37.064682 0.521103 BFGS: 205 15:19:33 -37.110309 0.516868 BFGS: 206 15:19:33 -37.155294 0.511725 BFGS: 207 15:19:33 -37.199515 0.503438 BFGS: 208 15:19:33 -37.242863 0.500527 BFGS: 209 15:19:33 -37.286159 0.518594 BFGS: 210 15:19:33 -37.330503 0.561227 BFGS: 211 15:19:33 -37.377456 0.632887 BFGS: 212 15:19:33 -37.428714 0.729955 BFGS: 213 15:19:33 -37.485426 0.829616 BFGS: 214 15:19:33 -37.546653 0.872824 BFGS: 215 15:19:34 -37.606424 0.740451 BFGS: 216 15:19:34 -37.653259 0.436940 BFGS: 217 15:19:34 -37.694415 0.493194 BFGS: 218 15:19:34 -37.735187 0.507840 BFGS: 219 15:19:34 -37.775725 0.518505 BFGS: 220 15:19:34 -37.815984 0.516178 BFGS: 221 15:19:34 -37.855791 0.516411 BFGS: 222 15:19:34 -37.894692 0.505191 BFGS: 223 15:19:34 -37.932214 0.486757 BFGS: 224 15:19:34 -37.969099 0.456369 BFGS: 225 15:19:34 -38.005474 0.442116 BFGS: 226 15:19:34 -38.041354 0.428194 BFGS: 227 15:19:34 -38.076755 0.418725 BFGS: 228 15:19:34 -38.111680 0.407756 BFGS: 229 15:19:34 -38.146149 0.398919 BFGS: 230 15:19:34 -38.180201 0.389306 BFGS: 231 15:19:35 -38.213923 0.381829 BFGS: 232 15:19:35 -38.247458 0.375531 BFGS: 233 15:19:35 -38.281053 0.371485 BFGS: 234 15:19:35 -38.315169 0.375505 BFGS: 235 15:19:35 -38.350728 0.412828 BFGS: 236 15:19:35 -38.389804 0.466647 BFGS: 237 15:19:35 -38.436512 0.504869 BFGS: 238 15:19:35 -38.479816 0.484184 BFGS: 239 15:19:35 -38.511917 0.403305 BFGS: 240 15:19:35 -38.543150 0.339215 BFGS: 241 15:19:35 -38.573795 0.332785 BFGS: 242 15:19:35 -38.603953 0.328871 BFGS: 243 15:19:35 -38.633648 0.325020 BFGS: 244 15:19:35 -38.662900 0.321829 BFGS: 245 15:19:35 -38.691723 0.318721 BFGS: 246 15:19:35 -38.720131 0.315799 BFGS: 247 15:19:36 -38.748139 0.312923 BFGS: 248 15:19:36 -38.775759 0.310106 BFGS: 249 15:19:36 -38.803002 0.307316 BFGS: 250 15:19:36 -38.829880 0.304552 BFGS: 251 15:19:36 -38.856402 0.301805 BFGS: 252 15:19:36 -38.882577 0.299077 BFGS: 253 15:19:36 -38.908414 0.296364 BFGS: 254 15:19:36 -38.933920 0.293668 BFGS: 255 15:19:36 -38.959101 0.290986 BFGS: 256 15:19:36 -38.983964 0.288321 BFGS: 257 15:19:36 -39.008515 0.287714 BFGS: 258 15:19:36 -39.032759 0.293505 BFGS: 259 15:19:36 -39.056702 0.299296 BFGS: 260 15:19:36 -39.080347 0.305053 BFGS: 261 15:19:36 -39.103700 0.310750 BFGS: 262 15:19:37 -39.126765 0.316368 BFGS: 263 15:19:37 -39.149547 0.321894 BFGS: 264 15:19:37 -39.172049 0.327318 BFGS: 265 15:19:37 -39.194275 0.332635 BFGS: 266 15:19:37 -39.216230 0.337841 BFGS: 267 15:19:37 -39.237917 0.342933 BFGS: 268 15:19:37 -39.259339 0.347877 BFGS: 269 15:19:37 -39.280485 0.351465 BFGS: 270 15:19:37 -39.301284 0.351506 BFGS: 271 15:19:37 -39.321597 0.346420 BFGS: 272 15:19:37 -39.341252 0.335420 BFGS: 273 15:19:37 -39.360090 0.319165 BFGS: 274 15:19:37 -39.378021 0.299545 BFGS: 275 15:19:37 -39.395042 0.278968 BFGS: 276 15:19:38 -39.411228 0.267595 BFGS: 277 15:19:38 -39.426693 0.274209 BFGS: 278 15:19:38 -39.441551 0.273911 BFGS: 279 15:19:38 -39.455900 0.263652 BFGS: 280 15:19:38 -39.469834 0.239558 BFGS: 281 15:19:38 -39.483503 0.211945 BFGS: 282 15:19:38 -39.497469 0.217331 BFGS: 283 15:19:38 -39.512137 0.294414 BFGS: 284 15:19:38 -39.527776 0.426956 BFGS: 285 15:19:38 -39.543700 0.432572 BFGS: 286 15:19:38 -39.559152 0.444787 BFGS: 287 15:19:38 -39.574169 0.456740 BFGS: 288 15:19:38 -39.588750 0.470397 BFGS: 289 15:19:38 -39.602906 0.484713 BFGS: 290 15:19:38 -39.616645 0.499817 BFGS: 291 15:19:38 -39.629978 0.515468 BFGS: 292 15:19:39 -39.642913 0.531606 BFGS: 293 15:19:39 -39.655463 0.548131 BFGS: 294 15:19:39 -39.667640 0.564977 BFGS: 295 15:19:39 -39.679457 0.582078 BFGS: 296 15:19:39 -39.690929 0.599379 BFGS: 297 15:19:39 -39.702071 0.616823 BFGS: 298 15:19:39 -39.712900 0.634356 BFGS: 299 15:19:39 -39.723434 0.651925 BFGS: 300 15:19:39 -39.733692 0.669473 BFGS: 301 15:19:39 -39.743692 0.686946 BFGS: 302 15:19:39 -39.753455 0.704287 BFGS: 303 15:19:39 -39.763001 0.721439 BFGS: 304 15:19:39 -39.772351 0.738347 BFGS: 305 15:19:39 -39.781503 0.753942 BFGS: 306 15:19:40 -39.790470 0.769412 BFGS: 307 15:19:40 -39.799281 0.784475 BFGS: 308 15:19:40 -39.807956 0.799125 BFGS: 309 15:19:40 -39.816515 0.813238 BFGS: 310 15:19:40 -39.824975 0.826755 BFGS: 311 15:19:40 -39.833354 0.839605 BFGS: 312 15:19:40 -39.841664 0.851738 BFGS: 313 15:19:40 -39.849919 0.863106 BFGS: 314 15:19:40 -39.858128 0.873672 BFGS: 315 15:19:40 -39.866302 0.883406 BFGS: 316 15:19:40 -39.874449 0.892285 BFGS: 317 15:19:40 -39.882574 0.900293 BFGS: 318 15:19:40 -39.890683 0.907419 BFGS: 319 15:19:40 -39.898780 0.913659 BFGS: 320 15:19:40 -39.906868 0.919014 BFGS: 321 15:19:40 -39.914949 0.923493 BFGS: 322 15:19:40 -39.923023 0.927109 BFGS: 323 15:19:41 -39.931091 0.929888 BFGS: 324 15:19:41 -39.939152 0.931870 BFGS: 325 15:19:41 -39.947205 0.933110 BFGS: 326 15:19:41 -39.955248 0.933676 BFGS: 327 15:19:41 -39.963277 0.933653 BFGS: 328 15:19:41 -39.971292 0.933141 BFGS: 329 15:19:41 -39.979289 0.932252 BFGS: 330 15:19:41 -39.987268 0.931101 BFGS: 331 15:19:41 -39.995228 0.929798 BFGS: 332 15:19:41 -40.003170 0.928429 BFGS: 333 15:19:41 -40.011097 0.927040 BFGS: 334 15:19:41 -40.019014 0.925610 BFGS: 335 15:19:41 -40.026922 0.924066 BFGS: 336 15:19:41 -40.034820 0.922348 BFGS: 337 15:19:41 -40.042706 0.920413 BFGS: 338 15:19:41 -40.050578 0.918231 BFGS: 339 15:19:41 -40.058435 0.915784 BFGS: 340 15:19:41 -40.066275 0.914034 BFGS: 341 15:19:41 -40.074093 0.914409 BFGS: 342 15:19:42 -40.081889 0.914453 BFGS: 343 15:19:42 -40.089659 0.914166 BFGS: 344 15:19:42 -40.097400 0.913549 BFGS: 345 15:19:42 -40.105109 0.912606 BFGS: 346 15:19:42 -40.112783 0.911345 BFGS: 347 15:19:42 -40.120422 0.909763 BFGS: 348 15:19:42 -40.128078 0.907708 BFGS: 349 15:19:42 -40.135869 0.905028 BFGS: 350 15:19:42 -40.144469 0.900382 BFGS: 351 15:19:42 -40.155057 0.919663 BFGS: 352 15:19:42 -40.169324 0.954127 BFGS: 353 15:19:42 -40.189580 0.992436 BFGS: 354 15:19:42 -40.216625 0.972638 BFGS: 355 15:19:42 -40.238056 0.863988 BFGS: 356 15:19:42 -40.246698 0.826909 BFGS: 357 15:19:42 -40.257745 0.693819 BFGS: 358 15:19:42 -40.267703 0.588852 BFGS: 359 15:19:42 -40.276878 0.509897 BFGS: 360 15:19:42 -40.285503 0.449042 BFGS: 361 15:19:42 -40.293771 0.404364 BFGS: 362 15:19:42 -40.301844 0.374430 BFGS: 363 15:19:43 -40.309868 0.355997 BFGS: 364 15:19:43 -40.317987 0.357460 BFGS: 365 15:19:43 -40.326228 0.398481 BFGS: 366 15:19:43 -40.334823 0.445255 BFGS: 367 15:19:43 -40.343950 0.493896 BFGS: 368 15:19:43 -40.353618 0.541094 BFGS: 369 15:19:43 -40.363602 0.583406 BFGS: 370 15:19:43 -40.373292 0.614562 BFGS: 371 15:19:43 -40.382041 0.628107 BFGS: 372 15:19:43 -40.389208 0.613541 BFGS: 373 15:19:43 -40.394760 0.555572 BFGS: 374 15:19:43 -40.401564 0.491293 BFGS: 375 15:19:43 -40.410630 0.418715 BFGS: 376 15:19:43 -40.418167 0.364019 BFGS: 377 15:19:43 -40.424807 0.330157 BFGS: 378 15:19:43 -40.430867 0.309316 BFGS: 379 15:19:44 -40.436525 0.299055 BFGS: 380 15:19:44 -40.441885 0.297001 BFGS: 381 15:19:44 -40.447013 0.301362 BFGS: 382 15:19:44 -40.451959 0.318159 BFGS: 383 15:19:44 -40.456757 0.360856 BFGS: 384 15:19:44 -40.461437 0.402127 BFGS: 385 15:19:44 -40.466024 0.441608 BFGS: 386 15:19:44 -40.470540 0.479097 BFGS: 387 15:19:44 -40.475006 0.514479 BFGS: 388 15:19:44 -40.479440 0.547712 BFGS: 389 15:19:44 -40.483859 0.578818 BFGS: 390 15:19:44 -40.488276 0.607799 BFGS: 391 15:19:44 -40.492705 0.634420 BFGS: 392 15:19:44 -40.497157 0.658527 BFGS: 393 15:19:44 -40.501644 0.680036 BFGS: 394 15:19:44 -40.506176 0.698946 BFGS: 395 15:19:45 -40.510763 0.715362 BFGS: 396 15:19:45 -40.515422 0.729670 BFGS: 397 15:19:45 -40.520168 0.742878 BFGS: 398 15:19:45 -40.525014 0.759225 BFGS: 399 15:19:45 -40.529954 0.780915 BFGS: 400 15:19:45 -40.535237 0.803574 BFGS: 401 15:19:45 -40.541294 0.822926 BFGS: 402 15:19:45 -40.547675 0.836637 BFGS: 403 15:19:45 -40.554007 0.848516 BFGS: 404 15:19:45 -40.560256 0.857368 BFGS: 405 15:19:45 -40.566379 0.856795 BFGS: 406 15:19:45 -40.572319 0.837715 BFGS: 407 15:19:45 -40.578000 0.786191 BFGS: 408 15:19:45 -40.583957 0.710964 BFGS: 409 15:19:45 -40.589879 0.654001 BFGS: 410 15:19:45 -40.595447 0.604342 BFGS: 411 15:19:45 -40.600710 0.560733 BFGS: 412 15:19:45 -40.605713 0.522764 BFGS: 413 15:19:46 -40.610492 0.489703 BFGS: 414 15:19:46 -40.615080 0.460569 BFGS: 415 15:19:46 -40.619505 0.434194 BFGS: 416 15:19:46 -40.623792 0.409282 BFGS: 417 15:19:46 -40.627962 0.384505 BFGS: 418 15:19:46 -40.632039 0.358657 BFGS: 419 15:19:46 -40.636041 0.330829 BFGS: 420 15:19:46 -40.639991 0.300586 BFGS: 421 15:19:46 -40.643904 0.268059 BFGS: 422 15:19:46 -40.647794 0.248291 BFGS: 423 15:19:46 -40.651667 0.231027 BFGS: 424 15:19:46 -40.655523 0.215246 BFGS: 425 15:19:46 -40.659359 0.201671 BFGS: 426 15:19:46 -40.663169 0.190788 BFGS: 427 15:19:46 -40.666949 0.182742 BFGS: 428 15:19:46 -40.670697 0.177320 BFGS: 429 15:19:46 -40.674412 0.174040 BFGS: 430 15:19:46 -40.678097 0.172292 BFGS: 431 15:19:47 -40.681756 0.171479 BFGS: 432 15:19:47 -40.685393 0.171101 BFGS: 433 15:19:47 -40.689016 0.170678 BFGS: 434 15:19:47 -40.692634 0.169110 BFGS: 435 15:19:47 -40.696257 0.165393 BFGS: 436 15:19:47 -40.699898 0.158895 BFGS: 437 15:19:47 -40.703743 0.148390 BFGS: 438 15:19:47 -40.707969 0.132559 BFGS: 439 15:19:47 -40.712730 0.141990 BFGS: 440 15:19:47 -40.718176 0.157145 BFGS: 441 15:19:47 -40.724464 0.178900 BFGS: 442 15:19:47 -40.731783 0.207369 BFGS: 443 15:19:47 -40.740341 0.241038 BFGS: 444 15:19:47 -40.750269 0.274822 BFGS: 445 15:19:47 -40.761288 0.297656 BFGS: 446 15:19:47 -40.772059 0.336451 BFGS: 447 15:19:47 -40.780297 0.364634 BFGS: 448 15:19:47 -40.784117 0.388141 BFGS: 449 15:19:47 -40.787166 0.343608 BFGS: 450 15:19:47 -40.791275 0.279338 BFGS: 451 15:19:47 -40.794957 0.216518 BFGS: 452 15:19:47 -40.798306 0.154627 BFGS: 453 15:19:47 -40.801384 0.117142 BFGS: 454 15:19:47 -40.804239 0.105773 BFGS: 455 15:19:47 -40.806911 0.153005 BFGS: 456 15:19:47 -40.809441 0.209529 BFGS: 457 15:19:48 -40.811866 0.267384 BFGS: 458 15:19:48 -40.814227 0.323608 BFGS: 459 15:19:48 -40.816563 0.376627 BFGS: 460 15:19:48 -40.818914 0.425231 BFGS: 461 15:19:48 -40.821318 0.468173 BFGS: 462 15:19:48 -40.823814 0.504051 BFGS: 463 15:19:48 -40.826444 0.531648 BFGS: 464 15:19:48 -40.829243 0.549888 BFGS: 465 15:19:48 -40.832240 0.557878 BFGS: 466 15:19:48 -40.835452 0.555014 BFGS: 467 15:19:48 -40.838878 0.541150 BFGS: 468 15:19:48 -40.842494 0.516781 BFGS: 469 15:19:48 -40.846255 0.483198 BFGS: 470 15:19:48 -40.850093 0.442477 BFGS: 471 15:19:48 -40.853930 0.397213 BFGS: 472 15:19:48 -40.857692 0.356065 BFGS: 473 15:19:48 -40.861321 0.329332 BFGS: 474 15:19:48 -40.864816 0.303070 BFGS: 475 15:19:48 -40.868284 0.287546 BFGS: 476 15:19:48 -40.871999 0.298253 BFGS: 477 15:19:48 -40.882101 0.343241 BFGS: 478 15:19:48 -40.900400 0.403141 BFGS: 479 15:19:48 -40.898403 0.846933 BFGS: 480 15:19:48 -40.906717 0.439311 BFGS: 481 15:19:48 -40.906521 0.266438 BFGS: 482 15:19:48 -40.911454 0.272713 BFGS: 483 15:19:48 -40.914922 0.324327 BFGS: 484 15:19:48 -40.919114 0.268914 BFGS: 485 15:19:48 -40.925714 0.117779 BFGS: 486 15:19:48 -40.929107 0.086192 BFGS: 487 15:19:48 -40.933757 0.166922 BFGS: 488 15:19:48 -40.935851 0.262631 BFGS: 489 15:19:48 -40.936502 0.219372 BFGS: 490 15:19:48 -40.939061 0.189206 BFGS: 491 15:19:48 -40.939522 0.223194 BFGS: 492 15:19:49 -40.942548 0.303091 BFGS: 493 15:19:49 -40.945393 0.300535 BFGS: 494 15:19:49 -40.945979 0.256074 BFGS: 495 15:19:49 -40.946898 0.182817 BFGS: 496 15:19:49 -40.947693 0.106730 BFGS: 497 15:19:49 -40.948553 0.097859 BFGS: 498 15:19:49 -40.950195 0.238385 BFGS: 499 15:19:49 -40.952677 0.413552 BFGS: 500 15:19:49 -40.955290 0.508562 BFGS: 501 15:19:49 -40.958086 0.566172 BFGS: 502 15:19:49 -40.960979 0.602172 BFGS: 503 15:19:49 -40.964050 0.617022 BFGS: 504 15:19:49 -40.967727 0.600289 BFGS: 505 15:19:49 -40.971630 0.537181 BFGS: 506 15:19:49 -40.975023 0.439320 BFGS: 507 15:19:49 -40.977832 0.334944 BFGS: 508 15:19:49 -40.980142 0.225243 BFGS: 509 15:19:49 -40.981996 0.133968 BFGS: 510 15:19:49 -40.983499 0.116698 BFGS: 511 15:19:49 -40.984727 0.135552 BFGS: 512 15:19:49 -40.982908 0.222352 BFGS: 513 15:19:49 -40.984973 0.143099 BFGS: 514 15:19:49 -40.985144 0.112770 BFGS: 515 15:19:50 -40.985706 0.113303 BFGS: 516 15:19:50 -40.985875 0.131846 BFGS: 517 15:19:50 -40.986201 0.246260 BFGS: 518 15:19:50 -40.986771 0.229727 BFGS: 519 15:19:50 -40.988528 0.206864 BFGS: 520 15:19:50 -40.989947 0.197063 BFGS: 521 15:19:50 -40.991321 0.194003 BFGS: 522 15:19:50 -40.992666 0.195181 BFGS: 523 15:19:50 -40.993980 0.197954 BFGS: 524 15:19:50 -40.994944 0.200538 BFGS: 525 15:19:50 -40.995012 0.137909 BFGS: 526 15:19:50 -40.995458 0.113417 BFGS: 527 15:19:50 -40.993599 0.311693 BFGS: 528 15:19:50 -40.995965 0.098176 BFGS: 529 15:19:50 -40.996308 0.094021 BFGS: 530 15:19:50 -40.996866 0.114248 BFGS: 531 15:19:50 -40.997466 0.089301 BFGS: 532 15:19:50 -40.998856 0.098015 BFGS: 533 15:19:50 -40.999825 0.108938 BFGS: 534 15:19:51 -41.001797 0.116724 BFGS: 535 15:19:51 -41.003862 0.133853 BFGS: 536 15:19:51 -41.005838 0.157957 BFGS: 537 15:19:51 -41.005157 0.182042 BFGS: 538 15:19:51 -41.008371 0.145784 BFGS: 539 15:19:51 -41.008705 0.059925 BFGS: 540 15:19:51 -41.008766 0.027284 BFGS: 541 15:19:51 -41.008799 0.040607 BFGS: 542 15:19:51 -41.008829 0.057290 BFGS: 543 15:19:51 -41.008849 0.069084 BFGS: 544 15:19:51 -41.008876 0.090313 BFGS: 545 15:19:51 -41.008927 0.118697 BFGS: 546 15:19:51 -41.009047 0.161716 BFGS: 547 15:19:51 -41.009340 0.227080 BFGS: 548 15:19:51 -41.010087 0.324437 BFGS: 549 15:19:51 -41.011014 0.381032 BFGS: 550 15:19:51 -41.010532 0.502886 BFGS: 551 15:19:51 -41.012483 0.283287 BFGS: 552 15:19:52 -41.013341 0.186688 BFGS: 553 15:19:52 -41.014113 0.028380 BFGS: 554 15:19:52 -41.014178 0.031718 BFGS: 555 15:19:52 -41.014220 0.033332 BFGS: 556 15:19:52 -41.014260 0.038411 BFGS: 557 15:19:52 -41.014202 0.076900 BFGS: 558 15:19:52 -41.014331 0.037193 BFGS: 559 15:19:52 -41.014373 0.035077 BFGS: 560 15:19:52 -41.006658 0.510068 BFGS: 561 15:19:52 -41.014451 0.033240 BFGS: 562 15:19:52 -41.014480 0.032094 BFGS: 563 15:19:52 -41.014858 0.079626 BFGS: 564 15:19:52 -41.015111 0.104139 BFGS: 565 15:19:52 -41.015827 0.182279 BFGS: 566 15:19:53 -41.016430 0.152496 BFGS: 567 15:19:53 -41.017236 0.064500 BFGS: 568 15:19:53 -41.017493 0.027716 BFGS: 569 15:19:53 -41.017522 0.069976 BFGS: 570 15:19:53 -41.017613 0.038535 BFGS: 571 15:19:53 -41.017634 0.007525 BFGS: 572 15:19:53 -41.017639 0.006264 BFGS: 573 15:19:53 -41.017641 0.005906 BFGS: 574 15:19:53 -41.017652 0.008128 BFGS: 575 15:19:53 -41.017671 0.011960 BFGS: 576 15:19:53 -41.017724 0.017183 BFGS: 577 15:19:53 -41.017833 0.027512 BFGS: 578 15:19:53 -41.018005 0.039979 BFGS: 579 15:19:53 -41.018159 0.030091 BFGS: 580 15:19:53 -41.018230 0.019925 BFGS: 581 15:19:54 -41.018234 0.019435 BFGS: 582 15:19:54 -41.018236 0.019382 BFGS: 583 15:19:54 -41.018237 0.019124 BFGS: 584 15:19:54 -41.018239 0.019224 BFGS: 585 15:19:54 -41.018243 0.019349 BFGS: 586 15:19:54 -41.018254 0.021561 BFGS: 587 15:19:54 -41.018283 0.035349 BFGS: 588 15:19:54 -41.018357 0.057526 BFGS: 589 15:19:54 -41.018532 0.089294 BFGS: 590 15:19:54 -41.018729 0.105486 BFGS: 591 15:19:54 -41.018951 0.109229 BFGS: 592 15:19:54 -41.019183 0.104360 BFGS: 593 15:19:54 -41.019411 0.094478 BFGS: 594 15:19:54 -41.019619 0.081659 BFGS: 595 15:19:54 -41.019798 0.068254 BFGS: 596 15:19:54 -41.019941 0.052961 BFGS: 597 15:19:55 -41.020049 0.044471 BFGS: 598 15:19:55 -41.020119 0.034585 BFGS: 599 15:19:55 -41.020169 0.030296 BFGS: 600 15:19:55 -41.020192 0.005101 BFGS: 601 15:19:55 -41.020191 0.019967 BFGS: 602 15:19:55 -41.020200 0.003343 BFGS: 603 15:19:55 -41.020200 0.003256 BFGS: 604 15:19:55 -41.020201 0.002704 BFGS: 605 15:19:55 -41.020201 0.002043 BFGS: 606 15:19:55 -41.020201 0.000705 BFGS: 607 15:19:55 -41.020201 0.000145 BFGS: 608 15:19:55 -41.020201 0.000042 BFGS: 609 15:19:55 -41.020201 0.000022 BFGS: 610 15:19:55 -41.020201 0.000005 BFGS: 611 15:19:55 -41.020201 0.000005 BFGS: 612 15:19:56 -41.020201 0.000003 BFGS: 613 15:19:56 -41.020201 0.000001 BFGS: 614 15:19:56 -41.020201 0.000000 BFGS: 615 15:19:56 -41.020201 0.000000 BFGS: 616 15:19:56 -41.020201 0.000000 Minimization converged after 616 steps. Maximum force component: 1.2630412972013806e-09 eV/Angstrom Maximum stress component: 3.260148818929545e-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 = [[7.09582291e-01 0.00000000e+00 5.34745012e-01] [2.90417709e-01 1.00000000e+00 4.65254988e-01] [2.09582291e-01 5.00000000e-01 5.34745012e-01] [7.90417709e-01 5.00000000e-01 4.65254988e-01] [7.90417709e-01 4.14887310e-18 4.65254988e-01] [2.09582291e-01 1.00000000e+00 5.34745012e-01] [2.90417709e-01 5.00000000e-01 4.65254988e-01] [7.09582291e-01 5.00000000e-01 5.34745012e-01] [9.82627494e-01 7.50000000e-01 8.08354185e-02] [1.73725062e-02 7.50000000e-01 9.19164581e-01] [4.82627494e-01 2.50000000e-01 8.08354185e-02] [5.17372506e-01 2.50000000e-01 9.19164581e-01] [1.73725062e-02 2.50000000e-01 9.19164581e-01] [9.82627494e-01 2.50000000e-01 8.08354185e-02] [5.17372506e-01 7.50000000e-01 9.19164581e-01] [4.82627494e-01 7.50000000e-01 8.08354185e-02]] cellpar = Cell([[12.747182578383411, -4.465931576027003e-16, 2.7608885388013507], [6.997473831569452e-16, 15.577651037869726, 5.406012844717461e-15], [-2.2556256783750825, 4.270504740029601e-15, 6.11885978760674]]) forces = [[-1.15414525e-09 1.89167637e-25 -1.55138382e-11] [ 1.15414525e-09 -1.89167637e-25 1.55138382e-11] [-1.15414525e-09 1.89167637e-25 -1.55138382e-11] [ 1.15414525e-09 -1.89167637e-25 1.55138382e-11] [ 1.26304130e-09 -2.57794735e-25 -6.30657873e-11] [-1.26304130e-09 2.57792430e-25 6.30657873e-11] [ 1.26304130e-09 -2.57792430e-25 -6.30657873e-11] [-1.26304130e-09 2.57792430e-25 6.30657873e-11] [ 3.35741268e-10 -4.22757399e-11 -3.26178786e-10] [-3.35741268e-10 -4.22757399e-11 3.26178786e-10] [ 3.35741268e-10 -4.22757399e-11 -3.26178786e-10] [-3.35741268e-10 -4.22757399e-11 3.26178786e-10] [-3.35741268e-10 4.22757399e-11 3.26178786e-10] [ 3.35741268e-10 4.22757399e-11 -3.26178786e-10] [-3.35741268e-10 4.22757399e-11 3.26178786e-10] [ 3.35741268e-10 4.22757399e-11 -3.26178786e-10]] stress = [ 1.85398796e-12 3.26014882e-12 1.37019657e-12 1.86881139e-27 1.62896345e-12 -7.76531638e-28] energy per atom = -2.563762587999335 =============================================== 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_oC8_66_l. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.