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_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 09:39:46 20.884821 6.865478 BFGS: 1 09:39:46 19.368547 6.167435 BFGS: 2 09:39:46 17.791563 4.861362 BFGS: 3 09:39:46 16.634062 4.955391 BFGS: 4 09:39:46 15.586810 5.044324 BFGS: 5 09:39:46 14.578509 5.120649 BFGS: 6 09:39:47 13.607216 5.180210 BFGS: 7 09:39:47 12.658722 5.221273 BFGS: 8 09:39:47 11.718981 5.244802 BFGS: 9 09:39:47 10.786065 5.251313 BFGS: 10 09:39:47 9.856266 5.242933 BFGS: 11 09:39:47 8.937909 5.222329 BFGS: 12 09:39:48 8.040267 5.193415 BFGS: 13 09:39:48 7.177682 5.160432 BFGS: 14 09:39:48 6.360028 5.127343 BFGS: 15 09:39:48 5.592742 5.096505 BFGS: 16 09:39:48 4.871183 5.068002 BFGS: 17 09:39:48 4.177059 5.040359 BFGS: 18 09:39:48 3.478069 5.120566 BFGS: 19 09:39:48 2.676023 5.583055 BFGS: 20 09:39:48 1.539996 6.762748 BFGS: 21 09:39:49 -0.124032 8.019454 BFGS: 22 09:39:49 -1.895259 9.233393 BFGS: 23 09:39:49 -3.532323 9.836486 BFGS: 24 09:39:49 -4.698354 10.060061 BFGS: 25 09:39:49 -5.550104 9.879973 BFGS: 26 09:39:49 -6.266974 9.595133 BFGS: 27 09:39:50 -6.914092 9.251990 BFGS: 28 09:39:50 -7.516321 8.888845 BFGS: 29 09:39:50 -8.086524 8.517781 BFGS: 30 09:39:50 -8.632243 8.146365 BFGS: 31 09:39:50 -9.158536 7.767738 BFGS: 32 09:39:50 -9.671185 7.370325 BFGS: 33 09:39:50 -10.176714 7.007415 BFGS: 34 09:39:50 -10.679141 6.663033 BFGS: 35 09:39:50 -11.179668 6.485709 BFGS: 36 09:39:50 -11.678476 6.298979 BFGS: 37 09:39:50 -12.174125 6.098321 BFGS: 38 09:39:51 -12.663874 5.879216 BFGS: 39 09:39:51 -13.143953 5.643985 BFGS: 40 09:39:51 -13.610711 5.401228 BFGS: 41 09:39:51 -14.062004 5.165078 BFGS: 42 09:39:51 -14.497925 4.939980 BFGS: 43 09:39:51 -14.919368 4.724946 BFGS: 44 09:39:51 -15.327271 4.530766 BFGS: 45 09:39:51 -15.723575 4.340286 BFGS: 46 09:39:51 -16.108583 4.160595 BFGS: 47 09:39:51 -16.482503 3.992401 BFGS: 48 09:39:51 -16.845229 3.813039 BFGS: 49 09:39:51 -17.196732 3.649067 BFGS: 50 09:39:51 -17.537926 3.487311 BFGS: 51 09:39:52 -17.869262 3.349460 BFGS: 52 09:39:52 -18.191567 3.301238 BFGS: 53 09:39:52 -18.505310 3.254641 BFGS: 54 09:39:52 -18.811186 3.209428 BFGS: 55 09:39:52 -19.109613 3.165568 BFGS: 56 09:39:52 -19.401158 3.122862 BFGS: 57 09:39:52 -19.686171 3.081275 BFGS: 58 09:39:52 -19.965112 3.040644 BFGS: 59 09:39:52 -20.238268 3.000936 BFGS: 60 09:39:52 -20.506010 2.962022 BFGS: 61 09:39:52 -20.768569 2.923876 BFGS: 62 09:39:53 -21.026244 2.886391 BFGS: 63 09:39:53 -21.279217 2.849552 BFGS: 64 09:39:53 -21.527731 2.813274 BFGS: 65 09:39:53 -21.771929 2.777549 BFGS: 66 09:39:53 -22.012008 2.742308 BFGS: 67 09:39:53 -22.248080 2.707552 BFGS: 68 09:39:53 -22.480306 2.673225 BFGS: 69 09:39:53 -22.708775 2.639339 BFGS: 70 09:39:53 -22.933623 2.605865 BFGS: 71 09:39:53 -23.154921 2.572831 BFGS: 72 09:39:53 -23.372792 2.540209 BFGS: 73 09:39:53 -23.587293 2.508022 BFGS: 74 09:39:54 -23.798535 2.476240 BFGS: 75 09:39:54 -24.006563 2.444882 BFGS: 76 09:39:54 -24.211478 2.413918 BFGS: 77 09:39:54 -24.413315 2.383366 BFGS: 78 09:39:54 -24.612166 2.353196 BFGS: 79 09:39:54 -24.808059 2.323426 BFGS: 80 09:39:54 -25.001078 2.294024 BFGS: 81 09:39:54 -25.191246 2.265011 BFGS: 82 09:39:54 -25.378643 2.236354 BFGS: 83 09:39:54 -25.563286 2.208076 BFGS: 84 09:39:54 -25.745254 2.180143 BFGS: 85 09:39:54 -25.924559 2.152580 BFGS: 86 09:39:54 -26.101281 2.125353 BFGS: 87 09:39:54 -26.275427 2.098492 BFGS: 88 09:39:55 -26.447078 2.071961 BFGS: 89 09:39:55 -26.616240 2.045792 BFGS: 90 09:39:55 -26.782996 2.019947 BFGS: 91 09:39:55 -26.947347 1.994461 BFGS: 92 09:39:55 -27.109381 1.969293 BFGS: 93 09:39:55 -27.269093 1.944481 BFGS: 94 09:39:55 -27.426578 1.919978 BFGS: 95 09:39:55 -27.581823 1.895831 BFGS: 96 09:39:55 -27.734930 1.871988 BFGS: 97 09:39:55 -27.885879 1.848503 BFGS: 98 09:39:55 -28.034781 1.825318 BFGS: 99 09:39:55 -28.181602 1.802443 BFGS: 100 09:39:55 -28.326454 1.779760 BFGS: 101 09:39:55 -28.469278 1.757323 BFGS: 102 09:39:56 -28.610194 1.735135 BFGS: 103 09:39:56 -28.749149 1.713490 BFGS: 104 09:39:56 -28.886334 1.692748 BFGS: 105 09:39:56 -29.021772 1.672576 BFGS: 106 09:39:56 -29.155563 1.651945 BFGS: 107 09:39:56 -29.287573 1.631660 BFGS: 108 09:39:56 -29.417964 1.611632 BFGS: 109 09:39:56 -29.546644 1.591946 BFGS: 110 09:39:56 -29.673779 1.572508 BFGS: 111 09:39:56 -29.799273 1.553404 BFGS: 112 09:39:56 -29.923291 1.534542 BFGS: 113 09:39:57 -30.045735 1.516000 BFGS: 114 09:39:57 -30.166758 1.497678 BFGS: 115 09:39:57 -30.286263 1.479625 BFGS: 116 09:39:57 -30.404396 1.461768 BFGS: 117 09:39:57 -30.521072 1.444169 BFGS: 118 09:39:57 -30.636421 1.426766 BFGS: 119 09:39:57 -30.750370 1.409611 BFGS: 120 09:39:57 -30.863034 1.392654 BFGS: 121 09:39:58 -30.974354 1.375936 BFGS: 122 09:39:58 -31.084428 1.359414 BFGS: 123 09:39:58 -31.193210 1.343121 BFGS: 124 09:39:58 -31.300786 1.327017 BFGS: 125 09:39:58 -31.407111 1.311127 BFGS: 126 09:39:58 -31.512263 1.295428 BFGS: 127 09:39:59 -31.616217 1.279934 BFGS: 128 09:39:59 -31.719034 1.264629 BFGS: 129 09:39:59 -31.820696 1.249522 BFGS: 130 09:39:59 -31.921252 1.234603 BFGS: 131 09:39:59 -32.020690 1.219877 BFGS: 132 09:39:59 -32.119052 1.205335 BFGS: 133 09:39:59 -32.216330 1.190982 BFGS: 134 09:39:59 -32.312562 1.176810 BFGS: 135 09:39:59 -32.407742 1.162822 BFGS: 136 09:40:00 -32.501902 1.149012 BFGS: 137 09:40:00 -32.595041 1.135381 BFGS: 138 09:40:00 -32.687187 1.121924 BFGS: 139 09:40:00 -32.778339 1.108640 BFGS: 140 09:40:00 -32.868523 1.095526 BFGS: 141 09:40:00 -32.957741 1.082578 BFGS: 142 09:40:00 -33.046014 1.069795 BFGS: 143 09:40:00 -33.133347 1.057175 BFGS: 144 09:40:00 -33.219760 1.044715 BFGS: 145 09:40:00 -33.305258 1.032412 BFGS: 146 09:40:01 -33.389858 1.020266 BFGS: 147 09:40:01 -33.473566 1.008272 BFGS: 148 09:40:01 -33.556400 0.996429 BFGS: 149 09:40:01 -33.638364 0.984735 BFGS: 150 09:40:01 -33.719475 0.973187 BFGS: 151 09:40:01 -33.799740 0.961784 BFGS: 152 09:40:01 -33.879172 0.950523 BFGS: 153 09:40:01 -33.957778 0.939401 BFGS: 154 09:40:01 -34.035573 0.928418 BFGS: 155 09:40:01 -34.112562 0.917571 BFGS: 156 09:40:01 -34.188759 0.906858 BFGS: 157 09:40:01 -34.264170 0.896277 BFGS: 158 09:40:01 -34.338808 0.885827 BFGS: 159 09:40:01 -34.412679 0.875505 BFGS: 160 09:40:01 -34.485795 0.865310 BFGS: 161 09:40:01 -34.558162 0.855239 BFGS: 162 09:40:02 -34.629792 0.845292 BFGS: 163 09:40:02 -34.700690 0.835465 BFGS: 164 09:40:02 -34.770867 0.825758 BFGS: 165 09:40:02 -34.840329 0.816168 BFGS: 166 09:40:02 -34.909087 0.806694 BFGS: 167 09:40:02 -34.977146 0.797333 BFGS: 168 09:40:02 -35.044515 0.788086 BFGS: 169 09:40:02 -35.111202 0.778948 BFGS: 170 09:40:02 -35.177214 0.769920 BFGS: 171 09:40:03 -35.242558 0.760999 BFGS: 172 09:40:03 -35.307242 0.752184 BFGS: 173 09:40:03 -35.371272 0.743474 BFGS: 174 09:40:03 -35.434656 0.734866 BFGS: 175 09:40:03 -35.497400 0.726360 BFGS: 176 09:40:03 -35.559512 0.717953 BFGS: 177 09:40:03 -35.620996 0.709645 BFGS: 178 09:40:03 -35.681861 0.701435 BFGS: 179 09:40:03 -35.742113 0.693320 BFGS: 180 09:40:03 -35.801757 0.685300 BFGS: 181 09:40:03 -35.860801 0.677373 BFGS: 182 09:40:04 -35.919249 0.669538 BFGS: 183 09:40:04 -35.977109 0.661795 BFGS: 184 09:40:04 -36.034386 0.654141 BFGS: 185 09:40:04 -36.091086 0.646575 BFGS: 186 09:40:04 -36.147214 0.639097 BFGS: 187 09:40:04 -36.202777 0.631701 BFGS: 188 09:40:04 -36.257777 0.624391 BFGS: 189 09:40:04 -36.312221 0.617166 BFGS: 190 09:40:04 -36.366115 0.610023 BFGS: 191 09:40:04 -36.419466 0.602963 BFGS: 192 09:40:04 -36.472278 0.595984 BFGS: 193 09:40:05 -36.524557 0.589085 BFGS: 194 09:40:05 -36.576308 0.582264 BFGS: 195 09:40:05 -36.627537 0.575521 BFGS: 196 09:40:05 -36.678249 0.568855 BFGS: 197 09:40:05 -36.728448 0.562266 BFGS: 198 09:40:05 -36.778140 0.555745 BFGS: 199 09:40:05 -36.827325 0.549299 BFGS: 200 09:40:05 -36.875981 0.542919 BFGS: 201 09:40:05 -36.924072 0.536682 BFGS: 202 09:40:05 -36.971564 0.530849 BFGS: 203 09:40:06 -37.018436 0.525643 BFGS: 204 09:40:06 -37.064682 0.521103 BFGS: 205 09:40:06 -37.110309 0.516868 BFGS: 206 09:40:06 -37.155294 0.511725 BFGS: 207 09:40:06 -37.199515 0.503438 BFGS: 208 09:40:06 -37.242863 0.500527 BFGS: 209 09:40:06 -37.286159 0.518594 BFGS: 210 09:40:06 -37.330503 0.561227 BFGS: 211 09:40:06 -37.377456 0.632887 BFGS: 212 09:40:07 -37.428714 0.729955 BFGS: 213 09:40:07 -37.485426 0.829616 BFGS: 214 09:40:07 -37.546653 0.872824 BFGS: 215 09:40:07 -37.606424 0.740451 BFGS: 216 09:40:07 -37.653259 0.436940 BFGS: 217 09:40:07 -37.694415 0.493194 BFGS: 218 09:40:07 -37.735187 0.507840 BFGS: 219 09:40:07 -37.775725 0.518505 BFGS: 220 09:40:07 -37.815984 0.516178 BFGS: 221 09:40:07 -37.855791 0.516411 BFGS: 222 09:40:08 -37.894692 0.505191 BFGS: 223 09:40:08 -37.932214 0.486757 BFGS: 224 09:40:08 -37.969099 0.456369 BFGS: 225 09:40:08 -38.005474 0.442116 BFGS: 226 09:40:08 -38.041354 0.428194 BFGS: 227 09:40:08 -38.076755 0.418725 BFGS: 228 09:40:08 -38.111680 0.407756 BFGS: 229 09:40:08 -38.146149 0.398919 BFGS: 230 09:40:08 -38.180201 0.389306 BFGS: 231 09:40:09 -38.213923 0.381829 BFGS: 232 09:40:09 -38.247458 0.375531 BFGS: 233 09:40:09 -38.281053 0.371485 BFGS: 234 09:40:09 -38.315169 0.375505 BFGS: 235 09:40:09 -38.350728 0.412828 BFGS: 236 09:40:09 -38.389804 0.466647 BFGS: 237 09:40:09 -38.436512 0.504869 BFGS: 238 09:40:09 -38.479816 0.484184 BFGS: 239 09:40:09 -38.511917 0.403305 BFGS: 240 09:40:09 -38.543150 0.339215 BFGS: 241 09:40:09 -38.573795 0.332785 BFGS: 242 09:40:10 -38.603953 0.328871 BFGS: 243 09:40:10 -38.633648 0.325020 BFGS: 244 09:40:10 -38.662900 0.321829 BFGS: 245 09:40:10 -38.691723 0.318721 BFGS: 246 09:40:10 -38.720131 0.315799 BFGS: 247 09:40:10 -38.748139 0.312923 BFGS: 248 09:40:10 -38.775759 0.310106 BFGS: 249 09:40:10 -38.803002 0.307316 BFGS: 250 09:40:10 -38.829880 0.304552 BFGS: 251 09:40:10 -38.856402 0.301805 BFGS: 252 09:40:10 -38.882577 0.299077 BFGS: 253 09:40:11 -38.908414 0.296364 BFGS: 254 09:40:11 -38.933920 0.293668 BFGS: 255 09:40:11 -38.959101 0.290986 BFGS: 256 09:40:11 -38.983964 0.288321 BFGS: 257 09:40:11 -39.008515 0.287714 BFGS: 258 09:40:11 -39.032759 0.293505 BFGS: 259 09:40:11 -39.056702 0.299296 BFGS: 260 09:40:11 -39.080347 0.305053 BFGS: 261 09:40:11 -39.103700 0.310750 BFGS: 262 09:40:11 -39.126765 0.316368 BFGS: 263 09:40:11 -39.149547 0.321894 BFGS: 264 09:40:11 -39.172049 0.327318 BFGS: 265 09:40:11 -39.194275 0.332635 BFGS: 266 09:40:12 -39.216230 0.337841 BFGS: 267 09:40:12 -39.237917 0.342933 BFGS: 268 09:40:12 -39.259339 0.347877 BFGS: 269 09:40:12 -39.280485 0.351465 BFGS: 270 09:40:12 -39.301284 0.351506 BFGS: 271 09:40:12 -39.321597 0.346420 BFGS: 272 09:40:12 -39.341252 0.335420 BFGS: 273 09:40:12 -39.360090 0.319165 BFGS: 274 09:40:12 -39.378021 0.299545 BFGS: 275 09:40:12 -39.395042 0.278968 BFGS: 276 09:40:12 -39.411228 0.267595 BFGS: 277 09:40:12 -39.426693 0.274209 BFGS: 278 09:40:12 -39.441551 0.273911 BFGS: 279 09:40:13 -39.455900 0.263652 BFGS: 280 09:40:13 -39.469834 0.239558 BFGS: 281 09:40:13 -39.483503 0.211945 BFGS: 282 09:40:13 -39.497469 0.217331 BFGS: 283 09:40:13 -39.512137 0.294414 BFGS: 284 09:40:13 -39.527776 0.426956 BFGS: 285 09:40:13 -39.543700 0.432572 BFGS: 286 09:40:13 -39.559152 0.444787 BFGS: 287 09:40:13 -39.574169 0.456740 BFGS: 288 09:40:13 -39.588750 0.470397 BFGS: 289 09:40:13 -39.602906 0.484713 BFGS: 290 09:40:13 -39.616645 0.499817 BFGS: 291 09:40:13 -39.629978 0.515468 BFGS: 292 09:40:14 -39.642913 0.531606 BFGS: 293 09:40:14 -39.655463 0.548131 BFGS: 294 09:40:14 -39.667640 0.564977 BFGS: 295 09:40:14 -39.679457 0.582078 BFGS: 296 09:40:14 -39.690929 0.599379 BFGS: 297 09:40:14 -39.702071 0.616823 BFGS: 298 09:40:14 -39.712900 0.634356 BFGS: 299 09:40:14 -39.723434 0.651925 BFGS: 300 09:40:14 -39.733692 0.669473 BFGS: 301 09:40:14 -39.743692 0.686946 BFGS: 302 09:40:14 -39.753455 0.704287 BFGS: 303 09:40:14 -39.763001 0.721439 BFGS: 304 09:40:14 -39.772351 0.738347 BFGS: 305 09:40:14 -39.781503 0.753942 BFGS: 306 09:40:15 -39.790470 0.769412 BFGS: 307 09:40:15 -39.799281 0.784475 BFGS: 308 09:40:15 -39.807956 0.799125 BFGS: 309 09:40:15 -39.816515 0.813238 BFGS: 310 09:40:15 -39.824975 0.826755 BFGS: 311 09:40:15 -39.833354 0.839605 BFGS: 312 09:40:15 -39.841664 0.851738 BFGS: 313 09:40:15 -39.849919 0.863106 BFGS: 314 09:40:15 -39.858128 0.873672 BFGS: 315 09:40:15 -39.866302 0.883406 BFGS: 316 09:40:15 -39.874449 0.892285 BFGS: 317 09:40:15 -39.882574 0.900293 BFGS: 318 09:40:15 -39.890683 0.907419 BFGS: 319 09:40:15 -39.898780 0.913659 BFGS: 320 09:40:15 -39.906868 0.919014 BFGS: 321 09:40:15 -39.914949 0.923493 BFGS: 322 09:40:16 -39.923023 0.927109 BFGS: 323 09:40:16 -39.931091 0.929888 BFGS: 324 09:40:16 -39.939152 0.931870 BFGS: 325 09:40:16 -39.947205 0.933110 BFGS: 326 09:40:16 -39.955248 0.933676 BFGS: 327 09:40:16 -39.963277 0.933653 BFGS: 328 09:40:16 -39.971292 0.933141 BFGS: 329 09:40:16 -39.979289 0.932252 BFGS: 330 09:40:16 -39.987268 0.931101 BFGS: 331 09:40:16 -39.995228 0.929798 BFGS: 332 09:40:16 -40.003170 0.928429 BFGS: 333 09:40:16 -40.011097 0.927040 BFGS: 334 09:40:16 -40.019014 0.925610 BFGS: 335 09:40:16 -40.026922 0.924066 BFGS: 336 09:40:16 -40.034820 0.922348 BFGS: 337 09:40:16 -40.042706 0.920413 BFGS: 338 09:40:16 -40.050578 0.918231 BFGS: 339 09:40:17 -40.058435 0.915784 BFGS: 340 09:40:17 -40.066275 0.914034 BFGS: 341 09:40:17 -40.074093 0.914409 BFGS: 342 09:40:17 -40.081889 0.914453 BFGS: 343 09:40:17 -40.089659 0.914166 BFGS: 344 09:40:17 -40.097400 0.913549 BFGS: 345 09:40:17 -40.105109 0.912606 BFGS: 346 09:40:17 -40.112783 0.911345 BFGS: 347 09:40:17 -40.120422 0.909763 BFGS: 348 09:40:18 -40.128078 0.907708 BFGS: 349 09:40:18 -40.135869 0.905028 BFGS: 350 09:40:18 -40.144469 0.900382 BFGS: 351 09:40:18 -40.155057 0.919663 BFGS: 352 09:40:18 -40.169324 0.954127 BFGS: 353 09:40:18 -40.189580 0.992436 BFGS: 354 09:40:18 -40.216625 0.972638 BFGS: 355 09:40:18 -40.238056 0.863988 BFGS: 356 09:40:19 -40.246698 0.826909 BFGS: 357 09:40:19 -40.257745 0.693819 BFGS: 358 09:40:19 -40.267703 0.588852 BFGS: 359 09:40:19 -40.276878 0.509897 BFGS: 360 09:40:19 -40.285503 0.449042 BFGS: 361 09:40:19 -40.293771 0.404364 BFGS: 362 09:40:19 -40.301844 0.374430 BFGS: 363 09:40:19 -40.309868 0.355997 BFGS: 364 09:40:19 -40.317987 0.357460 BFGS: 365 09:40:19 -40.326228 0.398481 BFGS: 366 09:40:20 -40.334823 0.445255 BFGS: 367 09:40:20 -40.343950 0.493896 BFGS: 368 09:40:20 -40.353618 0.541094 BFGS: 369 09:40:20 -40.363602 0.583406 BFGS: 370 09:40:20 -40.373292 0.614562 BFGS: 371 09:40:20 -40.382041 0.628107 BFGS: 372 09:40:20 -40.389208 0.613541 BFGS: 373 09:40:20 -40.394760 0.555572 BFGS: 374 09:40:20 -40.401564 0.491293 BFGS: 375 09:40:20 -40.410630 0.418715 BFGS: 376 09:40:20 -40.418167 0.364019 BFGS: 377 09:40:21 -40.424807 0.330157 BFGS: 378 09:40:21 -40.430867 0.309316 BFGS: 379 09:40:21 -40.436525 0.299055 BFGS: 380 09:40:21 -40.441885 0.297001 BFGS: 381 09:40:21 -40.447013 0.301362 BFGS: 382 09:40:21 -40.451959 0.318159 BFGS: 383 09:40:21 -40.456757 0.360856 BFGS: 384 09:40:21 -40.461437 0.402127 BFGS: 385 09:40:21 -40.466024 0.441609 BFGS: 386 09:40:22 -40.470540 0.479097 BFGS: 387 09:40:22 -40.475006 0.514479 BFGS: 388 09:40:22 -40.479440 0.547712 BFGS: 389 09:40:22 -40.483859 0.578818 BFGS: 390 09:40:22 -40.488276 0.607799 BFGS: 391 09:40:22 -40.492705 0.634420 BFGS: 392 09:40:22 -40.497157 0.658527 BFGS: 393 09:40:22 -40.501644 0.680036 BFGS: 394 09:40:22 -40.506176 0.698946 BFGS: 395 09:40:23 -40.510763 0.715362 BFGS: 396 09:40:23 -40.515422 0.729671 BFGS: 397 09:40:23 -40.520168 0.742879 BFGS: 398 09:40:23 -40.525014 0.759225 BFGS: 399 09:40:23 -40.529954 0.780916 BFGS: 400 09:40:23 -40.535237 0.803575 BFGS: 401 09:40:23 -40.541294 0.822928 BFGS: 402 09:40:23 -40.547675 0.836641 BFGS: 403 09:40:23 -40.554007 0.848521 BFGS: 404 09:40:23 -40.560255 0.857375 BFGS: 405 09:40:23 -40.566379 0.856803 BFGS: 406 09:40:23 -40.572318 0.837725 BFGS: 407 09:40:23 -40.577999 0.786204 BFGS: 408 09:40:23 -40.583956 0.710978 BFGS: 409 09:40:23 -40.589879 0.654013 BFGS: 410 09:40:23 -40.595446 0.604355 BFGS: 411 09:40:23 -40.600710 0.560745 BFGS: 412 09:40:24 -40.605713 0.522776 BFGS: 413 09:40:24 -40.610492 0.489715 BFGS: 414 09:40:24 -40.615079 0.460581 BFGS: 415 09:40:24 -40.619504 0.434206 BFGS: 416 09:40:24 -40.623791 0.409294 BFGS: 417 09:40:24 -40.627962 0.384518 BFGS: 418 09:40:24 -40.632038 0.358670 BFGS: 419 09:40:24 -40.636041 0.330844 BFGS: 420 09:40:24 -40.639990 0.300601 BFGS: 421 09:40:24 -40.643903 0.268075 BFGS: 422 09:40:25 -40.647793 0.248299 BFGS: 423 09:40:25 -40.651666 0.231034 BFGS: 424 09:40:25 -40.655522 0.215252 BFGS: 425 09:40:25 -40.659358 0.201676 BFGS: 426 09:40:25 -40.663168 0.190791 BFGS: 427 09:40:25 -40.666948 0.182744 BFGS: 428 09:40:25 -40.670696 0.177320 BFGS: 429 09:40:25 -40.674411 0.174039 BFGS: 430 09:40:25 -40.678096 0.172291 BFGS: 431 09:40:25 -40.681754 0.171476 BFGS: 432 09:40:26 -40.685392 0.171099 BFGS: 433 09:40:26 -40.689014 0.170675 BFGS: 434 09:40:26 -40.692633 0.169107 BFGS: 435 09:40:26 -40.696256 0.165391 BFGS: 436 09:40:26 -40.699896 0.158893 BFGS: 437 09:40:26 -40.703742 0.148388 BFGS: 438 09:40:26 -40.707967 0.132549 BFGS: 439 09:40:26 -40.712729 0.141982 BFGS: 440 09:40:26 -40.718174 0.157139 BFGS: 441 09:40:27 -40.724462 0.178896 BFGS: 442 09:40:27 -40.731781 0.207370 BFGS: 443 09:40:27 -40.740340 0.241044 BFGS: 444 09:40:27 -40.750267 0.274831 BFGS: 445 09:40:27 -40.761288 0.297662 BFGS: 446 09:40:27 -40.772058 0.336441 BFGS: 447 09:40:27 -40.780294 0.364643 BFGS: 448 09:40:27 -40.784113 0.388199 BFGS: 449 09:40:27 -40.787164 0.343713 BFGS: 450 09:40:27 -40.791272 0.279443 BFGS: 451 09:40:28 -40.794954 0.216613 BFGS: 452 09:40:28 -40.798303 0.154710 BFGS: 453 09:40:28 -40.801380 0.117150 BFGS: 454 09:40:28 -40.804234 0.105805 BFGS: 455 09:40:28 -40.806907 0.153041 BFGS: 456 09:40:28 -40.809436 0.209555 BFGS: 457 09:40:28 -40.811861 0.267394 BFGS: 458 09:40:28 -40.814222 0.323600 BFGS: 459 09:40:29 -40.816558 0.376598 BFGS: 460 09:40:29 -40.818908 0.425181 BFGS: 461 09:40:29 -40.821312 0.468102 BFGS: 462 09:40:29 -40.823808 0.503959 BFGS: 463 09:40:29 -40.826438 0.531538 BFGS: 464 09:40:29 -40.829236 0.549763 BFGS: 465 09:40:29 -40.832233 0.557743 BFGS: 466 09:40:29 -40.835445 0.554875 BFGS: 467 09:40:29 -40.838869 0.541013 BFGS: 468 09:40:30 -40.842485 0.516653 BFGS: 469 09:40:30 -40.846245 0.483086 BFGS: 470 09:40:30 -40.850082 0.442386 BFGS: 471 09:40:30 -40.853919 0.397144 BFGS: 472 09:40:30 -40.857680 0.356077 BFGS: 473 09:40:30 -40.861309 0.329339 BFGS: 474 09:40:30 -40.864803 0.303068 BFGS: 475 09:40:30 -40.868269 0.287473 BFGS: 476 09:40:30 -40.871981 0.298072 BFGS: 477 09:40:31 -40.882055 0.342902 BFGS: 478 09:40:31 -40.900375 0.402075 BFGS: 479 09:40:31 -40.898438 0.847411 BFGS: 480 09:40:31 -40.906733 0.438138 BFGS: 481 09:40:31 -40.906715 0.265512 BFGS: 482 09:40:31 -40.911493 0.278166 BFGS: 483 09:40:31 -40.915159 0.322870 BFGS: 484 09:40:31 -40.919418 0.267060 BFGS: 485 09:40:32 -40.925964 0.118351 BFGS: 486 09:40:32 -40.929561 0.085141 BFGS: 487 09:40:32 -40.934103 0.166188 BFGS: 488 09:40:32 -40.936052 0.257409 BFGS: 489 09:40:32 -40.936661 0.209554 BFGS: 490 09:40:32 -40.939246 0.197850 BFGS: 491 09:40:32 -40.939730 0.235360 BFGS: 492 09:40:32 -40.942370 0.327383 BFGS: 493 09:40:33 -40.945000 0.337206 BFGS: 494 09:40:33 -40.945719 0.307953 BFGS: 495 09:40:33 -40.946552 0.215442 BFGS: 496 09:40:33 -40.947550 0.140343 BFGS: 497 09:40:33 -40.948377 0.097365 BFGS: 498 09:40:34 -40.949725 0.162499 BFGS: 499 09:40:34 -40.951516 0.314001 BFGS: 500 09:40:34 -40.954219 0.436828 BFGS: 501 09:40:34 -40.957014 0.509527 BFGS: 502 09:40:34 -40.959919 0.555975 BFGS: 503 09:40:34 -40.962864 0.583807 BFGS: 504 09:40:34 -40.966170 0.588600 BFGS: 505 09:40:34 -40.970001 0.555661 BFGS: 506 09:40:35 -40.973521 0.478693 BFGS: 507 09:40:35 -40.976512 0.384022 BFGS: 508 09:40:35 -40.979023 0.278997 BFGS: 509 09:40:35 -40.981074 0.186330 BFGS: 510 09:40:35 -40.982758 0.098844 BFGS: 511 09:40:35 -40.984137 0.119403 BFGS: 512 09:40:35 -40.985270 0.130684 BFGS: 513 09:40:35 -40.984883 0.141694 BFGS: 514 09:40:36 -40.983763 0.409395 BFGS: 515 09:40:36 -40.985371 0.179992 BFGS: 516 09:40:36 -40.985583 0.147119 BFGS: 517 09:40:36 -40.985614 0.182726 BFGS: 518 09:40:36 -40.986187 0.128446 BFGS: 519 09:40:36 -40.986573 0.132152 BFGS: 520 09:40:36 -40.987966 0.177991 BFGS: 521 09:40:36 -40.989300 0.216199 BFGS: 522 09:40:37 -40.990598 0.247407 BFGS: 523 09:40:37 -40.991869 0.273006 BFGS: 524 09:40:37 -40.993116 0.293884 BFGS: 525 09:40:37 -40.994342 0.310686 BFGS: 526 09:40:37 -40.993448 0.320290 BFGS: 527 09:40:37 -40.994935 0.281554 BFGS: 528 09:40:37 -40.995300 0.254191 BFGS: 529 09:40:37 -40.995924 0.134545 BFGS: 530 09:40:38 -40.996452 0.119896 BFGS: 531 09:40:38 -40.997214 0.142981 BFGS: 532 09:40:38 -40.997558 0.162357 BFGS: 533 09:40:38 -40.999184 0.182734 BFGS: 534 09:40:38 -41.001050 0.149486 BFGS: 535 09:40:38 -41.002969 0.205667 BFGS: 536 09:40:38 -41.004703 0.270136 BFGS: 537 09:40:38 -41.005355 0.316960 BFGS: 538 09:40:38 -41.007192 0.281142 BFGS: 539 09:40:38 -41.008045 0.188699 BFGS: 540 09:40:39 -41.008727 0.075423 BFGS: 541 09:40:39 -41.008803 0.048354 BFGS: 542 09:40:39 -41.008815 0.050996 BFGS: 543 09:40:39 -41.008833 0.058550 BFGS: 544 09:40:39 -41.008871 0.072209 BFGS: 545 09:40:39 -41.008973 0.100238 BFGS: 546 09:40:39 -41.009228 0.149057 BFGS: 547 09:40:39 -41.009842 0.221243 BFGS: 548 09:40:39 -41.010573 0.264380 BFGS: 549 09:40:39 -41.011398 0.287907 BFGS: 550 09:40:39 -41.012058 0.299279 BFGS: 551 09:40:39 -41.012688 0.272800 BFGS: 552 09:40:40 -41.013518 0.130393 BFGS: 553 09:40:40 -41.013646 0.057051 BFGS: 554 09:40:40 -41.013835 0.058041 BFGS: 555 09:40:40 -41.013916 0.034367 BFGS: 556 09:40:40 -41.014001 0.031052 BFGS: 557 09:40:40 -41.014027 0.032670 BFGS: 558 09:40:40 -41.014240 0.049723 BFGS: 559 09:40:40 -41.012088 0.250258 BFGS: 560 09:40:40 -41.014325 0.036212 BFGS: 561 09:40:40 -41.014384 0.035185 BFGS: 562 09:40:40 -41.012451 0.289939 BFGS: 563 09:40:40 -41.014499 0.026864 BFGS: 564 09:40:40 -41.014534 0.038260 BFGS: 565 09:40:40 -41.014594 0.050407 BFGS: 566 09:40:40 -41.014802 0.077238 BFGS: 567 09:40:40 -41.015123 0.114508 BFGS: 568 09:40:40 -41.015749 0.151809 BFGS: 569 09:40:40 -41.016638 0.152551 BFGS: 570 09:40:40 -41.017433 0.069356 BFGS: 571 09:40:40 -41.017600 0.083949 BFGS: 572 09:40:40 -41.017675 0.044236 BFGS: 573 09:40:40 -41.017717 0.014397 BFGS: 574 09:40:40 -41.017724 0.006945 BFGS: 575 09:40:40 -41.017726 0.006892 BFGS: 576 09:40:40 -41.017729 0.010100 BFGS: 577 09:40:41 -41.017737 0.015114 BFGS: 578 09:40:41 -41.017754 0.020739 BFGS: 579 09:40:41 -41.017790 0.032013 BFGS: 580 09:40:41 -41.017857 0.050262 BFGS: 581 09:40:41 -41.017974 0.068376 BFGS: 582 09:40:41 -41.018142 0.071635 BFGS: 583 09:40:41 -41.018271 0.035585 BFGS: 584 09:40:41 -41.018300 0.023047 BFGS: 585 09:40:41 -41.018305 0.021782 BFGS: 586 09:40:41 -41.018307 0.020747 BFGS: 587 09:40:41 -41.018309 0.020650 BFGS: 588 09:40:41 -41.018314 0.020317 BFGS: 589 09:40:41 -41.018322 0.020068 BFGS: 590 09:40:41 -41.018347 0.024062 BFGS: 591 09:40:42 -41.018405 0.035648 BFGS: 592 09:40:42 -41.018546 0.054360 BFGS: 593 09:40:42 -41.018722 0.062051 BFGS: 594 09:40:42 -41.018927 0.060655 BFGS: 595 09:40:42 -41.019148 0.054158 BFGS: 596 09:40:42 -41.019371 0.045759 BFGS: 597 09:40:42 -41.019587 0.039393 BFGS: 598 09:40:42 -41.019774 0.030733 BFGS: 599 09:40:42 -41.019944 0.043258 BFGS: 600 09:40:42 -41.020058 0.015798 BFGS: 601 09:40:42 -41.020134 0.026063 BFGS: 602 09:40:43 -41.020156 0.017648 BFGS: 603 09:40:43 -41.020165 0.022921 BFGS: 604 09:40:43 -41.020182 0.016879 BFGS: 605 09:40:43 -41.020196 0.006555 BFGS: 606 09:40:43 -41.020201 0.002152 BFGS: 607 09:40:43 -41.020201 0.002207 BFGS: 608 09:40:43 -41.020201 0.002325 BFGS: 609 09:40:43 -41.020201 0.001731 BFGS: 610 09:40:43 -41.020201 0.000697 BFGS: 611 09:40:43 -41.020201 0.000106 BFGS: 612 09:40:43 -41.020201 0.000064 BFGS: 613 09:40:43 -41.020201 0.000017 BFGS: 614 09:40:43 -41.020201 0.000002 BFGS: 615 09:40:44 -41.020201 0.000000 BFGS: 616 09:40:44 -41.020201 0.000000 BFGS: 617 09:40:44 -41.020201 0.000000 BFGS: 618 09:40:44 -41.020201 0.000000 Minimization converged after 618 steps. Maximum force component: 3.552791199906355e-09 eV/Angstrom Maximum stress component: 2.9655568922859545e-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 = [[7.09582291e-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 8.08354186e-02] [1.73725061e-02 7.50000000e-01 9.19164581e-01] [4.82627494e-01 2.50000000e-01 8.08354186e-02] [5.17372506e-01 2.50000000e-01 9.19164581e-01] [1.73725061e-02 2.50000000e-01 9.19164581e-01] [9.82627494e-01 2.50000000e-01 8.08354186e-02] [5.17372506e-01 7.50000000e-01 9.19164581e-01] [4.82627494e-01 7.50000000e-01 8.08354186e-02]] cellpar = Cell([[12.752880605598731, -4.542571519317143e-16, 2.734447928030699], [7.159815240521842e-16, 15.577651038609238, 5.347324237849921e-15], [-2.2429317424498536, 4.25335690079122e-15, 6.123524271793296]]) forces = [[-3.55279120e-09 1.84776845e-25 -6.69639881e-10] [ 3.55279120e-09 -1.84773773e-25 6.69639881e-10] [-3.55279120e-09 1.84776845e-25 -6.69639881e-10] [ 3.55279120e-09 -1.84772237e-25 6.69639881e-10] [ 3.14675856e-09 -6.50526302e-25 -1.77350291e-10] [-3.14675856e-09 6.50525918e-25 1.77350291e-10] [ 3.14675856e-09 -6.50526302e-25 -1.77350291e-10] [-3.14675856e-09 6.50526302e-25 1.77350291e-10] [ 1.83320328e-10 -5.33558032e-10 1.08568836e-09] [-1.83320328e-10 -5.33558032e-10 -1.08568836e-09] [ 1.83320328e-10 -5.33558032e-10 1.08568836e-09] [-1.83320328e-10 -5.33558032e-10 -1.08568836e-09] [-1.83320328e-10 5.33558032e-10 -1.08568836e-09] [ 1.83320328e-10 5.33558032e-10 1.08568836e-09] [-1.83320328e-10 5.33558032e-10 -1.08568836e-09] [ 1.83320328e-10 5.33558032e-10 1.08568836e-09]] stress = [-1.25896242e-11 2.96555689e-11 1.65064784e-11 1.53815969e-26 1.26330879e-11 -5.02314715e-27] energy per atom = -2.563762587999333 =============================================== 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.