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 16:13:47 20.884821 6.8655 BFGS: 1 16:13:47 19.368547 6.1674 BFGS: 2 16:13:47 17.791563 4.8614 BFGS: 3 16:13:47 16.634062 4.9554 BFGS: 4 16:13:47 15.586810 5.0443 BFGS: 5 16:13:47 14.578509 5.1206 BFGS: 6 16:13:47 13.607216 5.1802 BFGS: 7 16:13:47 12.658722 5.2213 BFGS: 8 16:13:47 11.718981 5.2448 BFGS: 9 16:13:47 10.786065 5.2513 BFGS: 10 16:13:47 9.856266 5.2429 BFGS: 11 16:13:47 8.937909 5.2223 BFGS: 12 16:13:47 8.040267 5.1934 BFGS: 13 16:13:47 7.177682 5.1604 BFGS: 14 16:13:47 6.360028 5.1273 BFGS: 15 16:13:47 5.592742 5.0965 BFGS: 16 16:13:47 4.871183 5.0680 BFGS: 17 16:13:47 4.177059 5.0404 BFGS: 18 16:13:47 3.478069 5.1206 BFGS: 19 16:13:47 2.676023 5.5831 BFGS: 20 16:13:47 1.539996 6.7627 BFGS: 21 16:13:47 -0.124032 8.0195 BFGS: 22 16:13:47 -1.895259 9.2334 BFGS: 23 16:13:47 -3.532323 9.8365 BFGS: 24 16:13:47 -4.698354 10.0601 BFGS: 25 16:13:47 -5.550104 9.8800 BFGS: 26 16:13:47 -6.266974 9.5951 BFGS: 27 16:13:48 -6.914092 9.2520 BFGS: 28 16:13:48 -7.516321 8.8888 BFGS: 29 16:13:48 -8.086524 8.5178 BFGS: 30 16:13:48 -8.632243 8.1464 BFGS: 31 16:13:48 -9.158536 7.7677 BFGS: 32 16:13:48 -9.671185 7.3703 BFGS: 33 16:13:48 -10.176714 7.0074 BFGS: 34 16:13:48 -10.679141 6.6630 BFGS: 35 16:13:48 -11.179668 6.4857 BFGS: 36 16:13:48 -11.678476 6.2990 BFGS: 37 16:13:48 -12.174125 6.0983 BFGS: 38 16:13:48 -12.663874 5.8792 BFGS: 39 16:13:48 -13.143953 5.6440 BFGS: 40 16:13:48 -13.610711 5.4012 BFGS: 41 16:13:48 -14.062004 5.1651 BFGS: 42 16:13:48 -14.497925 4.9400 BFGS: 43 16:13:48 -14.919368 4.7249 BFGS: 44 16:13:48 -15.327271 4.5308 BFGS: 45 16:13:48 -15.723575 4.3403 BFGS: 46 16:13:48 -16.108583 4.1606 BFGS: 47 16:13:48 -16.482503 3.9924 BFGS: 48 16:13:48 -16.845229 3.8130 BFGS: 49 16:13:48 -17.196732 3.6491 BFGS: 50 16:13:48 -17.537926 3.4873 BFGS: 51 16:13:48 -17.869262 3.3495 BFGS: 52 16:13:48 -18.191567 3.3012 BFGS: 53 16:13:48 -18.505310 3.2546 BFGS: 54 16:13:48 -18.811186 3.2094 BFGS: 55 16:13:48 -19.109613 3.1656 BFGS: 56 16:13:48 -19.401158 3.1229 BFGS: 57 16:13:48 -19.686171 3.0813 BFGS: 58 16:13:48 -19.965112 3.0406 BFGS: 59 16:13:48 -20.238268 3.0009 BFGS: 60 16:13:48 -20.506010 2.9620 BFGS: 61 16:13:48 -20.768569 2.9239 BFGS: 62 16:13:48 -21.026244 2.8864 BFGS: 63 16:13:48 -21.279217 2.8496 BFGS: 64 16:13:48 -21.527731 2.8133 BFGS: 65 16:13:48 -21.771929 2.7775 BFGS: 66 16:13:48 -22.012008 2.7423 BFGS: 67 16:13:48 -22.248080 2.7076 BFGS: 68 16:13:48 -22.480306 2.6732 BFGS: 69 16:13:48 -22.708775 2.6393 BFGS: 70 16:13:48 -22.933623 2.6059 BFGS: 71 16:13:48 -23.154921 2.5728 BFGS: 72 16:13:48 -23.372792 2.5402 BFGS: 73 16:13:48 -23.587293 2.5080 BFGS: 74 16:13:48 -23.798535 2.4762 BFGS: 75 16:13:48 -24.006563 2.4449 BFGS: 76 16:13:48 -24.211478 2.4139 BFGS: 77 16:13:48 -24.413315 2.3834 BFGS: 78 16:13:48 -24.612166 2.3532 BFGS: 79 16:13:48 -24.808059 2.3234 BFGS: 80 16:13:48 -25.001078 2.2940 BFGS: 81 16:13:48 -25.191246 2.2650 BFGS: 82 16:13:49 -25.378643 2.2364 BFGS: 83 16:13:49 -25.563286 2.2081 BFGS: 84 16:13:49 -25.745254 2.1801 BFGS: 85 16:13:49 -25.924559 2.1526 BFGS: 86 16:13:49 -26.101281 2.1254 BFGS: 87 16:13:49 -26.275427 2.0985 BFGS: 88 16:13:49 -26.447078 2.0720 BFGS: 89 16:13:49 -26.616240 2.0458 BFGS: 90 16:13:49 -26.782996 2.0199 BFGS: 91 16:13:49 -26.947347 1.9945 BFGS: 92 16:13:49 -27.109381 1.9693 BFGS: 93 16:13:49 -27.269093 1.9445 BFGS: 94 16:13:49 -27.426578 1.9200 BFGS: 95 16:13:49 -27.581823 1.8958 BFGS: 96 16:13:49 -27.734930 1.8720 BFGS: 97 16:13:49 -27.885879 1.8485 BFGS: 98 16:13:49 -28.034781 1.8253 BFGS: 99 16:13:49 -28.181602 1.8024 BFGS: 100 16:13:49 -28.326454 1.7798 BFGS: 101 16:13:49 -28.469278 1.7573 BFGS: 102 16:13:49 -28.610194 1.7351 BFGS: 103 16:13:49 -28.749149 1.7135 BFGS: 104 16:13:49 -28.886334 1.6927 BFGS: 105 16:13:49 -29.021772 1.6726 BFGS: 106 16:13:49 -29.155563 1.6519 BFGS: 107 16:13:49 -29.287573 1.6317 BFGS: 108 16:13:49 -29.417964 1.6116 BFGS: 109 16:13:49 -29.546644 1.5919 BFGS: 110 16:13:49 -29.673779 1.5725 BFGS: 111 16:13:49 -29.799273 1.5534 BFGS: 112 16:13:49 -29.923291 1.5345 BFGS: 113 16:13:49 -30.045735 1.5160 BFGS: 114 16:13:49 -30.166758 1.4977 BFGS: 115 16:13:49 -30.286263 1.4796 BFGS: 116 16:13:49 -30.404396 1.4618 BFGS: 117 16:13:49 -30.521072 1.4442 BFGS: 118 16:13:49 -30.636421 1.4268 BFGS: 119 16:13:49 -30.750370 1.4096 BFGS: 120 16:13:49 -30.863034 1.3927 BFGS: 121 16:13:49 -30.974354 1.3759 BFGS: 122 16:13:49 -31.084428 1.3594 BFGS: 123 16:13:49 -31.193210 1.3431 BFGS: 124 16:13:49 -31.300786 1.3270 BFGS: 125 16:13:49 -31.407111 1.3111 BFGS: 126 16:13:49 -31.512263 1.2954 BFGS: 127 16:13:49 -31.616217 1.2799 BFGS: 128 16:13:49 -31.719034 1.2646 BFGS: 129 16:13:49 -31.820696 1.2495 BFGS: 130 16:13:49 -31.921252 1.2346 BFGS: 131 16:13:49 -32.020690 1.2199 BFGS: 132 16:13:49 -32.119052 1.2053 BFGS: 133 16:13:49 -32.216330 1.1910 BFGS: 134 16:13:49 -32.312562 1.1768 BFGS: 135 16:13:49 -32.407742 1.1628 BFGS: 136 16:13:49 -32.501902 1.1490 BFGS: 137 16:13:49 -32.595041 1.1354 BFGS: 138 16:13:49 -32.687187 1.1219 BFGS: 139 16:13:49 -32.778339 1.1086 BFGS: 140 16:13:49 -32.868523 1.0955 BFGS: 141 16:13:49 -32.957741 1.0826 BFGS: 142 16:13:49 -33.046014 1.0698 BFGS: 143 16:13:49 -33.133347 1.0572 BFGS: 144 16:13:49 -33.219760 1.0447 BFGS: 145 16:13:49 -33.305258 1.0324 BFGS: 146 16:13:49 -33.389858 1.0203 BFGS: 147 16:13:49 -33.473566 1.0083 BFGS: 148 16:13:49 -33.556400 0.9964 BFGS: 149 16:13:49 -33.638364 0.9847 BFGS: 150 16:13:49 -33.719475 0.9732 BFGS: 151 16:13:49 -33.799740 0.9618 BFGS: 152 16:13:49 -33.879172 0.9505 BFGS: 153 16:13:49 -33.957778 0.9394 BFGS: 154 16:13:49 -34.035573 0.9284 BFGS: 155 16:13:49 -34.112562 0.9176 BFGS: 156 16:13:49 -34.188759 0.9069 BFGS: 157 16:13:49 -34.264170 0.8963 BFGS: 158 16:13:49 -34.338808 0.8858 BFGS: 159 16:13:49 -34.412679 0.8755 BFGS: 160 16:13:49 -34.485795 0.8653 BFGS: 161 16:13:49 -34.558162 0.8552 BFGS: 162 16:13:49 -34.629792 0.8453 BFGS: 163 16:13:49 -34.700690 0.8355 BFGS: 164 16:13:49 -34.770867 0.8258 BFGS: 165 16:13:49 -34.840329 0.8162 BFGS: 166 16:13:49 -34.909087 0.8067 BFGS: 167 16:13:49 -34.977146 0.7973 BFGS: 168 16:13:49 -35.044515 0.7881 BFGS: 169 16:13:49 -35.111202 0.7789 BFGS: 170 16:13:49 -35.177214 0.7699 BFGS: 171 16:13:49 -35.242558 0.7610 BFGS: 172 16:13:49 -35.307242 0.7522 BFGS: 173 16:13:49 -35.371272 0.7435 BFGS: 174 16:13:50 -35.434656 0.7349 BFGS: 175 16:13:50 -35.497400 0.7264 BFGS: 176 16:13:50 -35.559512 0.7180 BFGS: 177 16:13:50 -35.620996 0.7096 BFGS: 178 16:13:50 -35.681861 0.7014 BFGS: 179 16:13:50 -35.742113 0.6933 BFGS: 180 16:13:50 -35.801757 0.6853 BFGS: 181 16:13:50 -35.860801 0.6774 BFGS: 182 16:13:50 -35.919249 0.6695 BFGS: 183 16:13:50 -35.977109 0.6618 BFGS: 184 16:13:50 -36.034386 0.6541 BFGS: 185 16:13:50 -36.091086 0.6466 BFGS: 186 16:13:50 -36.147214 0.6391 BFGS: 187 16:13:50 -36.202777 0.6317 BFGS: 188 16:13:50 -36.257777 0.6244 BFGS: 189 16:13:50 -36.312221 0.6172 BFGS: 190 16:13:50 -36.366115 0.6100 BFGS: 191 16:13:50 -36.419466 0.6030 BFGS: 192 16:13:50 -36.472278 0.5960 BFGS: 193 16:13:50 -36.524557 0.5891 BFGS: 194 16:13:50 -36.576308 0.5823 BFGS: 195 16:13:50 -36.627537 0.5755 BFGS: 196 16:13:50 -36.678249 0.5689 BFGS: 197 16:13:50 -36.728448 0.5623 BFGS: 198 16:13:50 -36.778140 0.5557 BFGS: 199 16:13:50 -36.827325 0.5493 BFGS: 200 16:13:50 -36.875981 0.5429 BFGS: 201 16:13:50 -36.924072 0.5367 BFGS: 202 16:13:50 -36.971564 0.5308 BFGS: 203 16:13:50 -37.018436 0.5256 BFGS: 204 16:13:50 -37.064682 0.5211 BFGS: 205 16:13:50 -37.110309 0.5169 BFGS: 206 16:13:50 -37.155294 0.5117 BFGS: 207 16:13:50 -37.199515 0.5034 BFGS: 208 16:13:50 -37.242863 0.5005 BFGS: 209 16:13:50 -37.286159 0.5186 BFGS: 210 16:13:50 -37.330503 0.5612 BFGS: 211 16:13:50 -37.377456 0.6329 BFGS: 212 16:13:50 -37.428714 0.7300 BFGS: 213 16:13:50 -37.485426 0.8296 BFGS: 214 16:13:50 -37.546653 0.8728 BFGS: 215 16:13:50 -37.606424 0.7405 BFGS: 216 16:13:50 -37.653259 0.4369 BFGS: 217 16:13:50 -37.694415 0.4932 BFGS: 218 16:13:50 -37.735187 0.5078 BFGS: 219 16:13:50 -37.775725 0.5185 BFGS: 220 16:13:50 -37.815984 0.5162 BFGS: 221 16:13:50 -37.855791 0.5164 BFGS: 222 16:13:50 -37.894692 0.5052 BFGS: 223 16:13:50 -37.932214 0.4868 BFGS: 224 16:13:50 -37.969099 0.4564 BFGS: 225 16:13:50 -38.005474 0.4421 BFGS: 226 16:13:50 -38.041354 0.4282 BFGS: 227 16:13:50 -38.076755 0.4187 BFGS: 228 16:13:50 -38.111680 0.4078 BFGS: 229 16:13:50 -38.146149 0.3989 BFGS: 230 16:13:50 -38.180201 0.3893 BFGS: 231 16:13:50 -38.213923 0.3818 BFGS: 232 16:13:50 -38.247458 0.3755 BFGS: 233 16:13:50 -38.281053 0.3715 BFGS: 234 16:13:50 -38.315169 0.3755 BFGS: 235 16:13:50 -38.350728 0.4128 BFGS: 236 16:13:50 -38.389804 0.4666 BFGS: 237 16:13:50 -38.436512 0.5049 BFGS: 238 16:13:50 -38.479816 0.4842 BFGS: 239 16:13:50 -38.511917 0.4033 BFGS: 240 16:13:50 -38.543150 0.3392 BFGS: 241 16:13:51 -38.573795 0.3328 BFGS: 242 16:13:51 -38.603953 0.3289 BFGS: 243 16:13:51 -38.633648 0.3250 BFGS: 244 16:13:51 -38.662900 0.3218 BFGS: 245 16:13:51 -38.691723 0.3187 BFGS: 246 16:13:51 -38.720131 0.3158 BFGS: 247 16:13:51 -38.748139 0.3129 BFGS: 248 16:13:51 -38.775759 0.3101 BFGS: 249 16:13:51 -38.803002 0.3073 BFGS: 250 16:13:51 -38.829880 0.3046 BFGS: 251 16:13:51 -38.856402 0.3018 BFGS: 252 16:13:51 -38.882577 0.2991 BFGS: 253 16:13:51 -38.908414 0.2964 BFGS: 254 16:13:51 -38.933920 0.2937 BFGS: 255 16:13:51 -38.959101 0.2910 BFGS: 256 16:13:51 -38.983964 0.2883 BFGS: 257 16:13:51 -39.008515 0.2877 BFGS: 258 16:13:51 -39.032759 0.2935 BFGS: 259 16:13:51 -39.056702 0.2993 BFGS: 260 16:13:51 -39.080347 0.3051 BFGS: 261 16:13:51 -39.103700 0.3107 BFGS: 262 16:13:51 -39.126765 0.3164 BFGS: 263 16:13:51 -39.149547 0.3219 BFGS: 264 16:13:51 -39.172049 0.3273 BFGS: 265 16:13:51 -39.194275 0.3326 BFGS: 266 16:13:51 -39.216230 0.3378 BFGS: 267 16:13:51 -39.237917 0.3429 BFGS: 268 16:13:51 -39.259339 0.3479 BFGS: 269 16:13:51 -39.280485 0.3515 BFGS: 270 16:13:51 -39.301284 0.3515 BFGS: 271 16:13:51 -39.321597 0.3464 BFGS: 272 16:13:51 -39.341252 0.3354 BFGS: 273 16:13:51 -39.360090 0.3192 BFGS: 274 16:13:51 -39.378021 0.2995 BFGS: 275 16:13:51 -39.395042 0.2790 BFGS: 276 16:13:51 -39.411228 0.2676 BFGS: 277 16:13:51 -39.426693 0.2742 BFGS: 278 16:13:51 -39.441551 0.2739 BFGS: 279 16:13:51 -39.455900 0.2637 BFGS: 280 16:13:51 -39.469834 0.2396 BFGS: 281 16:13:51 -39.483503 0.2119 BFGS: 282 16:13:51 -39.497469 0.2173 BFGS: 283 16:13:51 -39.512137 0.2944 BFGS: 284 16:13:51 -39.527776 0.4270 BFGS: 285 16:13:51 -39.543700 0.4326 BFGS: 286 16:13:51 -39.559152 0.4448 BFGS: 287 16:13:51 -39.574169 0.4567 BFGS: 288 16:13:51 -39.588750 0.4704 BFGS: 289 16:13:51 -39.602906 0.4847 BFGS: 290 16:13:51 -39.616645 0.4998 BFGS: 291 16:13:51 -39.629978 0.5155 BFGS: 292 16:13:51 -39.642913 0.5316 BFGS: 293 16:13:51 -39.655463 0.5481 BFGS: 294 16:13:51 -39.667640 0.5650 BFGS: 295 16:13:51 -39.679457 0.5821 BFGS: 296 16:13:51 -39.690929 0.5994 BFGS: 297 16:13:51 -39.702071 0.6168 BFGS: 298 16:13:51 -39.712900 0.6344 BFGS: 299 16:13:51 -39.723434 0.6519 BFGS: 300 16:13:51 -39.733692 0.6695 BFGS: 301 16:13:51 -39.743692 0.6869 BFGS: 302 16:13:51 -39.753455 0.7043 BFGS: 303 16:13:51 -39.763001 0.7214 BFGS: 304 16:13:51 -39.772351 0.7383 BFGS: 305 16:13:51 -39.781503 0.7539 BFGS: 306 16:13:51 -39.790470 0.7694 BFGS: 307 16:13:51 -39.799281 0.7845 BFGS: 308 16:13:51 -39.807956 0.7991 BFGS: 309 16:13:51 -39.816515 0.8132 BFGS: 310 16:13:52 -39.824975 0.8268 BFGS: 311 16:13:52 -39.833354 0.8396 BFGS: 312 16:13:52 -39.841664 0.8517 BFGS: 313 16:13:52 -39.849919 0.8631 BFGS: 314 16:13:52 -39.858128 0.8737 BFGS: 315 16:13:52 -39.866302 0.8834 BFGS: 316 16:13:52 -39.874449 0.8923 BFGS: 317 16:13:52 -39.882574 0.9003 BFGS: 318 16:13:52 -39.890683 0.9074 BFGS: 319 16:13:52 -39.898780 0.9137 BFGS: 320 16:13:52 -39.906868 0.9190 BFGS: 321 16:13:52 -39.914949 0.9235 BFGS: 322 16:13:52 -39.923023 0.9271 BFGS: 323 16:13:52 -39.931091 0.9299 BFGS: 324 16:13:52 -39.939152 0.9319 BFGS: 325 16:13:52 -39.947205 0.9331 BFGS: 326 16:13:52 -39.955248 0.9337 BFGS: 327 16:13:52 -39.963277 0.9337 BFGS: 328 16:13:52 -39.971292 0.9331 BFGS: 329 16:13:52 -39.979289 0.9323 BFGS: 330 16:13:52 -39.987268 0.9311 BFGS: 331 16:13:52 -39.995228 0.9298 BFGS: 332 16:13:52 -40.003170 0.9284 BFGS: 333 16:13:52 -40.011097 0.9270 BFGS: 334 16:13:52 -40.019014 0.9256 BFGS: 335 16:13:52 -40.026922 0.9241 BFGS: 336 16:13:52 -40.034820 0.9223 BFGS: 337 16:13:52 -40.042706 0.9204 BFGS: 338 16:13:52 -40.050578 0.9182 BFGS: 339 16:13:52 -40.058435 0.9158 BFGS: 340 16:13:52 -40.066275 0.9140 BFGS: 341 16:13:52 -40.074093 0.9144 BFGS: 342 16:13:52 -40.081889 0.9145 BFGS: 343 16:13:52 -40.089659 0.9142 BFGS: 344 16:13:52 -40.097400 0.9135 BFGS: 345 16:13:52 -40.105109 0.9126 BFGS: 346 16:13:52 -40.112783 0.9113 BFGS: 347 16:13:52 -40.120422 0.9098 BFGS: 348 16:13:52 -40.128078 0.9077 BFGS: 349 16:13:52 -40.135869 0.9050 BFGS: 350 16:13:52 -40.144469 0.9004 BFGS: 351 16:13:52 -40.155057 0.9197 BFGS: 352 16:13:52 -40.169324 0.9541 BFGS: 353 16:13:52 -40.189580 0.9924 BFGS: 354 16:13:52 -40.216625 0.9726 BFGS: 355 16:13:52 -40.238056 0.8640 BFGS: 356 16:13:52 -40.246698 0.8269 BFGS: 357 16:13:52 -40.257745 0.6938 BFGS: 358 16:13:52 -40.267703 0.5889 BFGS: 359 16:13:52 -40.276878 0.5099 BFGS: 360 16:13:52 -40.285503 0.4490 BFGS: 361 16:13:52 -40.293771 0.4044 BFGS: 362 16:13:52 -40.301844 0.3744 BFGS: 363 16:13:52 -40.309868 0.3560 BFGS: 364 16:13:52 -40.317987 0.3575 BFGS: 365 16:13:52 -40.326228 0.3985 BFGS: 366 16:13:52 -40.334823 0.4453 BFGS: 367 16:13:52 -40.343950 0.4939 BFGS: 368 16:13:52 -40.353618 0.5411 BFGS: 369 16:13:52 -40.363602 0.5834 BFGS: 370 16:13:52 -40.373292 0.6146 BFGS: 371 16:13:52 -40.382041 0.6281 BFGS: 372 16:13:52 -40.389208 0.6135 BFGS: 373 16:13:52 -40.394760 0.5556 BFGS: 374 16:13:52 -40.401564 0.4913 BFGS: 375 16:13:52 -40.410630 0.4187 BFGS: 376 16:13:53 -40.418167 0.3640 BFGS: 377 16:13:53 -40.424807 0.3302 BFGS: 378 16:13:53 -40.430867 0.3093 BFGS: 379 16:13:53 -40.436525 0.2991 BFGS: 380 16:13:53 -40.441885 0.2970 BFGS: 381 16:13:53 -40.447013 0.3014 BFGS: 382 16:13:53 -40.451959 0.3182 BFGS: 383 16:13:53 -40.456757 0.3609 BFGS: 384 16:13:53 -40.461437 0.4021 BFGS: 385 16:13:53 -40.466024 0.4416 BFGS: 386 16:13:53 -40.470540 0.4791 BFGS: 387 16:13:53 -40.475006 0.5145 BFGS: 388 16:13:53 -40.479440 0.5477 BFGS: 389 16:13:53 -40.483859 0.5788 BFGS: 390 16:13:53 -40.488276 0.6078 BFGS: 391 16:13:53 -40.492705 0.6344 BFGS: 392 16:13:53 -40.497157 0.6585 BFGS: 393 16:13:53 -40.501644 0.6800 BFGS: 394 16:13:53 -40.506176 0.6989 BFGS: 395 16:13:53 -40.510763 0.7154 BFGS: 396 16:13:53 -40.515422 0.7297 BFGS: 397 16:13:53 -40.520168 0.7429 BFGS: 398 16:13:53 -40.525014 0.7592 BFGS: 399 16:13:53 -40.529954 0.7809 BFGS: 400 16:13:53 -40.535237 0.8036 BFGS: 401 16:13:53 -40.541294 0.8229 BFGS: 402 16:13:53 -40.547675 0.8366 BFGS: 403 16:13:53 -40.554007 0.8485 BFGS: 404 16:13:53 -40.560255 0.8574 BFGS: 405 16:13:53 -40.566379 0.8568 BFGS: 406 16:13:53 -40.572318 0.8377 BFGS: 407 16:13:53 -40.577999 0.7862 BFGS: 408 16:13:53 -40.583956 0.7110 BFGS: 409 16:13:53 -40.589879 0.6540 BFGS: 410 16:13:53 -40.595446 0.6044 BFGS: 411 16:13:53 -40.600710 0.5607 BFGS: 412 16:13:53 -40.605713 0.5228 BFGS: 413 16:13:53 -40.610492 0.4897 BFGS: 414 16:13:53 -40.615079 0.4606 BFGS: 415 16:13:53 -40.619504 0.4342 BFGS: 416 16:13:53 -40.623791 0.4093 BFGS: 417 16:13:53 -40.627962 0.3845 BFGS: 418 16:13:53 -40.632038 0.3587 BFGS: 419 16:13:53 -40.636041 0.3308 BFGS: 420 16:13:53 -40.639990 0.3006 BFGS: 421 16:13:53 -40.643903 0.2681 BFGS: 422 16:13:53 -40.647793 0.2483 BFGS: 423 16:13:53 -40.651666 0.2310 BFGS: 424 16:13:53 -40.655522 0.2153 BFGS: 425 16:13:53 -40.659358 0.2017 BFGS: 426 16:13:53 -40.663168 0.1908 BFGS: 427 16:13:53 -40.666948 0.1827 BFGS: 428 16:13:53 -40.670696 0.1773 BFGS: 429 16:13:53 -40.674411 0.1740 BFGS: 430 16:13:53 -40.678096 0.1723 BFGS: 431 16:13:53 -40.681754 0.1715 BFGS: 432 16:13:53 -40.685392 0.1711 BFGS: 433 16:13:53 -40.689014 0.1707 BFGS: 434 16:13:53 -40.692633 0.1691 BFGS: 435 16:13:53 -40.696256 0.1654 BFGS: 436 16:13:53 -40.699896 0.1589 BFGS: 437 16:13:53 -40.703742 0.1484 BFGS: 438 16:13:53 -40.707967 0.1325 BFGS: 439 16:13:53 -40.712729 0.1420 BFGS: 440 16:13:53 -40.718174 0.1571 BFGS: 441 16:13:53 -40.724462 0.1789 BFGS: 442 16:13:54 -40.731781 0.2074 BFGS: 443 16:13:54 -40.740340 0.2410 BFGS: 444 16:13:54 -40.750267 0.2748 BFGS: 445 16:13:54 -40.761288 0.2977 BFGS: 446 16:13:54 -40.772058 0.3364 BFGS: 447 16:13:54 -40.780294 0.3646 BFGS: 448 16:13:54 -40.784113 0.3882 BFGS: 449 16:13:54 -40.787164 0.3437 BFGS: 450 16:13:54 -40.791272 0.2794 BFGS: 451 16:13:54 -40.794954 0.2166 BFGS: 452 16:13:54 -40.798303 0.1547 BFGS: 453 16:13:54 -40.801380 0.1171 BFGS: 454 16:13:54 -40.804234 0.1058 BFGS: 455 16:13:54 -40.806907 0.1530 BFGS: 456 16:13:54 -40.809436 0.2096 BFGS: 457 16:13:54 -40.811861 0.2674 BFGS: 458 16:13:54 -40.814222 0.3236 BFGS: 459 16:13:54 -40.816558 0.3766 BFGS: 460 16:13:54 -40.818908 0.4252 BFGS: 461 16:13:54 -40.821312 0.4681 BFGS: 462 16:13:54 -40.823808 0.5040 BFGS: 463 16:13:54 -40.826438 0.5315 BFGS: 464 16:13:54 -40.829236 0.5498 BFGS: 465 16:13:54 -40.832233 0.5577 BFGS: 466 16:13:54 -40.835445 0.5549 BFGS: 467 16:13:54 -40.838869 0.5410 BFGS: 468 16:13:54 -40.842485 0.5167 BFGS: 469 16:13:54 -40.846245 0.4831 BFGS: 470 16:13:54 -40.850082 0.4424 BFGS: 471 16:13:54 -40.853919 0.3971 BFGS: 472 16:13:54 -40.857680 0.3561 BFGS: 473 16:13:54 -40.861309 0.3293 BFGS: 474 16:13:54 -40.864803 0.3031 BFGS: 475 16:13:54 -40.868269 0.2875 BFGS: 476 16:13:54 -40.871981 0.2981 BFGS: 477 16:13:54 -40.882055 0.3429 BFGS: 478 16:13:54 -40.900375 0.4021 BFGS: 479 16:13:54 -40.898438 0.8474 BFGS: 480 16:13:54 -40.906733 0.4381 BFGS: 481 16:13:54 -40.906715 0.2655 BFGS: 482 16:13:54 -40.911493 0.2782 BFGS: 483 16:13:54 -40.915159 0.3229 BFGS: 484 16:13:54 -40.919418 0.2671 BFGS: 485 16:13:54 -40.925964 0.1184 BFGS: 486 16:13:54 -40.929561 0.0851 BFGS: 487 16:13:54 -40.934103 0.1662 BFGS: 488 16:13:54 -40.936052 0.2574 BFGS: 489 16:13:54 -40.936661 0.2096 BFGS: 490 16:13:54 -40.939246 0.1978 BFGS: 491 16:13:54 -40.939730 0.2354 BFGS: 492 16:13:54 -40.942370 0.3274 BFGS: 493 16:13:54 -40.945000 0.3372 BFGS: 494 16:13:54 -40.945719 0.3080 BFGS: 495 16:13:54 -40.946552 0.2154 BFGS: 496 16:13:54 -40.947550 0.1403 BFGS: 497 16:13:54 -40.948377 0.0974 BFGS: 498 16:13:54 -40.949725 0.1625 BFGS: 499 16:13:54 -40.951516 0.3140 BFGS: 500 16:13:54 -40.954219 0.4368 BFGS: 501 16:13:54 -40.957014 0.5095 BFGS: 502 16:13:54 -40.959919 0.5560 BFGS: 503 16:13:54 -40.962864 0.5838 BFGS: 504 16:13:54 -40.966170 0.5886 BFGS: 505 16:13:54 -40.970001 0.5557 BFGS: 506 16:13:54 -40.973521 0.4787 BFGS: 507 16:13:54 -40.976512 0.3840 BFGS: 508 16:13:54 -40.979023 0.2790 BFGS: 509 16:13:54 -40.981074 0.1863 BFGS: 510 16:13:54 -40.982758 0.0988 BFGS: 511 16:13:54 -40.984137 0.1194 BFGS: 512 16:13:54 -40.985270 0.1307 BFGS: 513 16:13:54 -40.984883 0.1417 BFGS: 514 16:13:54 -40.983763 0.4094 BFGS: 515 16:13:54 -40.985371 0.1800 BFGS: 516 16:13:54 -40.985583 0.1471 BFGS: 517 16:13:55 -40.985614 0.1827 BFGS: 518 16:13:55 -40.986187 0.1284 BFGS: 519 16:13:55 -40.986573 0.1322 BFGS: 520 16:13:55 -40.987966 0.1780 BFGS: 521 16:13:55 -40.989300 0.2162 BFGS: 522 16:13:55 -40.990598 0.2474 BFGS: 523 16:13:55 -40.991869 0.2730 BFGS: 524 16:13:55 -40.993116 0.2939 BFGS: 525 16:13:55 -40.994342 0.3107 BFGS: 526 16:13:55 -40.993448 0.3203 BFGS: 527 16:13:55 -40.994935 0.2816 BFGS: 528 16:13:55 -40.995300 0.2542 BFGS: 529 16:13:55 -40.995924 0.1345 BFGS: 530 16:13:55 -40.996452 0.1199 BFGS: 531 16:13:55 -40.997214 0.1430 BFGS: 532 16:13:55 -40.997558 0.1624 BFGS: 533 16:13:55 -40.999184 0.1827 BFGS: 534 16:13:55 -41.001050 0.1495 BFGS: 535 16:13:55 -41.002969 0.2057 BFGS: 536 16:13:55 -41.004703 0.2701 BFGS: 537 16:13:55 -41.005355 0.3170 BFGS: 538 16:13:55 -41.007192 0.2811 BFGS: 539 16:13:55 -41.008045 0.1887 BFGS: 540 16:13:55 -41.008727 0.0754 BFGS: 541 16:13:55 -41.008803 0.0484 BFGS: 542 16:13:55 -41.008815 0.0510 BFGS: 543 16:13:55 -41.008833 0.0585 BFGS: 544 16:13:55 -41.008871 0.0722 BFGS: 545 16:13:55 -41.008973 0.1002 BFGS: 546 16:13:55 -41.009228 0.1491 BFGS: 547 16:13:55 -41.009842 0.2212 BFGS: 548 16:13:55 -41.010573 0.2644 BFGS: 549 16:13:55 -41.011398 0.2879 BFGS: 550 16:13:55 -41.012058 0.2993 BFGS: 551 16:13:55 -41.012688 0.2728 BFGS: 552 16:13:55 -41.013518 0.1304 BFGS: 553 16:13:55 -41.013646 0.0571 BFGS: 554 16:13:55 -41.013835 0.0580 BFGS: 555 16:13:55 -41.013916 0.0344 BFGS: 556 16:13:55 -41.014001 0.0311 BFGS: 557 16:13:55 -41.014027 0.0327 BFGS: 558 16:13:55 -41.014240 0.0497 BFGS: 559 16:13:55 -41.012088 0.2503 BFGS: 560 16:13:55 -41.014325 0.0362 BFGS: 561 16:13:55 -41.014384 0.0352 BFGS: 562 16:13:55 -41.012451 0.2899 BFGS: 563 16:13:55 -41.014499 0.0269 BFGS: 564 16:13:55 -41.014534 0.0383 BFGS: 565 16:13:55 -41.014594 0.0504 BFGS: 566 16:13:55 -41.014802 0.0772 BFGS: 567 16:13:55 -41.015123 0.1145 BFGS: 568 16:13:55 -41.015749 0.1518 BFGS: 569 16:13:55 -41.016638 0.1526 BFGS: 570 16:13:55 -41.017433 0.0694 BFGS: 571 16:13:55 -41.017600 0.0839 BFGS: 572 16:13:55 -41.017675 0.0442 BFGS: 573 16:13:55 -41.017717 0.0144 BFGS: 574 16:13:55 -41.017724 0.0069 BFGS: 575 16:13:55 -41.017726 0.0069 BFGS: 576 16:13:55 -41.017729 0.0101 BFGS: 577 16:13:55 -41.017737 0.0151 BFGS: 578 16:13:55 -41.017754 0.0207 BFGS: 579 16:13:55 -41.017790 0.0320 BFGS: 580 16:13:55 -41.017857 0.0503 BFGS: 581 16:13:55 -41.017974 0.0684 BFGS: 582 16:13:55 -41.018142 0.0716 BFGS: 583 16:13:55 -41.018271 0.0356 BFGS: 584 16:13:55 -41.018300 0.0230 BFGS: 585 16:13:55 -41.018305 0.0218 BFGS: 586 16:13:55 -41.018307 0.0207 BFGS: 587 16:13:55 -41.018309 0.0206 BFGS: 588 16:13:55 -41.018314 0.0203 BFGS: 589 16:13:55 -41.018322 0.0201 BFGS: 590 16:13:55 -41.018347 0.0241 BFGS: 591 16:13:56 -41.018405 0.0356 BFGS: 592 16:13:56 -41.018546 0.0544 BFGS: 593 16:13:56 -41.018722 0.0621 BFGS: 594 16:13:56 -41.018927 0.0607 BFGS: 595 16:13:56 -41.019148 0.0542 BFGS: 596 16:13:56 -41.019371 0.0458 BFGS: 597 16:13:56 -41.019587 0.0394 BFGS: 598 16:13:56 -41.019774 0.0307 BFGS: 599 16:13:56 -41.019944 0.0433 BFGS: 600 16:13:56 -41.020058 0.0158 BFGS: 601 16:13:56 -41.020134 0.0261 BFGS: 602 16:13:56 -41.020156 0.0176 BFGS: 603 16:13:56 -41.020165 0.0229 BFGS: 604 16:13:56 -41.020182 0.0169 BFGS: 605 16:13:56 -41.020196 0.0066 BFGS: 606 16:13:56 -41.020201 0.0022 BFGS: 607 16:13:56 -41.020201 0.0022 BFGS: 608 16:13:56 -41.020201 0.0023 BFGS: 609 16:13:56 -41.020201 0.0017 BFGS: 610 16:13:56 -41.020201 0.0007 BFGS: 611 16:13:56 -41.020201 0.0001 BFGS: 612 16:13:56 -41.020201 0.0001 BFGS: 613 16:13:56 -41.020201 0.0000 BFGS: 614 16:13:56 -41.020201 0.0000 BFGS: 615 16:13:56 -41.020201 0.0000 BFGS: 616 16:13:56 -41.020201 0.0000 BFGS: 617 16:13:56 -41.020201 0.0000 BFGS: 618 16:13:56 -41.020201 0.0000 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.