element(s): ['Al', 'O'] AFLOW prototype label: A2B3_oC20_63_ac_cf Parameter names: ['a', 'b/a', 'c/a', 'y2', 'y3', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.6768', '3.3414898', '2.6307158', '0.75399795', '0.10720354', '0.36568771', '0.077796453'] model name: Sim_LAMMPS_Buckingham_SunStirnerHagston_2006_AlO__SM_466046725502_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0. 0.75399795 0.25 ] [0. 0.10720354 0.25 ] [0. 0.36568771 0.07779645]] spacegroup = 63 cell = [[2.6768, 0, 0], [0, 8.9445, 0], [0, 0, 7.0419]] ========================================= Step Time Energy fmax BFGS: 0 17:56:49 -631.636387 2.450067 BFGS: 1 17:56:49 -632.432476 2.181840 BFGS: 2 17:56:49 -632.995649 1.612119 BFGS: 3 17:56:49 -633.300158 1.104292 BFGS: 4 17:56:49 -633.482812 1.079080 BFGS: 5 17:56:49 -633.574064 0.767119 BFGS: 6 17:56:49 -633.648635 0.812173 BFGS: 7 17:56:49 -633.697279 0.867637 BFGS: 8 17:56:50 -633.761094 0.918637 BFGS: 9 17:56:50 -633.818494 0.942648 BFGS: 10 17:56:50 -633.875503 0.952177 BFGS: 11 17:56:50 -633.932177 0.954385 BFGS: 12 17:56:50 -633.988050 0.952824 BFGS: 13 17:56:50 -634.044807 0.949079 BFGS: 14 17:56:50 -634.101336 0.944065 BFGS: 15 17:56:50 -634.157479 0.938415 BFGS: 16 17:56:50 -634.212719 0.932228 BFGS: 17 17:56:50 -634.267084 0.925860 BFGS: 18 17:56:50 -634.320352 0.919384 BFGS: 19 17:56:50 -634.371921 0.912799 BFGS: 20 17:56:50 -634.422528 0.906221 BFGS: 21 17:56:50 -634.471940 0.899684 BFGS: 22 17:56:50 -634.519796 0.893154 BFGS: 23 17:56:50 -634.566703 0.886608 BFGS: 24 17:56:50 -634.612136 0.879941 BFGS: 25 17:56:50 -634.656357 0.873269 BFGS: 26 17:56:51 -634.699479 0.866557 BFGS: 27 17:56:51 -634.740217 0.859768 BFGS: 28 17:56:51 -634.780186 0.852801 BFGS: 29 17:56:51 -634.820205 0.845695 BFGS: 30 17:56:51 -634.859518 0.838381 BFGS: 31 17:56:51 -634.897772 0.830920 BFGS: 32 17:56:51 -634.935073 0.823297 BFGS: 33 17:56:51 -634.970504 0.815425 BFGS: 34 17:56:51 -635.007033 0.807361 BFGS: 35 17:56:51 -635.042512 0.799097 BFGS: 36 17:56:51 -635.075681 0.790502 BFGS: 37 17:56:51 -635.110098 0.781802 BFGS: 38 17:56:51 -635.143961 0.772815 BFGS: 39 17:56:52 -635.177409 0.763695 BFGS: 40 17:56:52 -635.209940 0.754459 BFGS: 41 17:56:53 -635.242442 0.744896 BFGS: 42 17:56:54 -635.273188 0.735088 BFGS: 43 17:56:54 -635.303179 0.725121 BFGS: 44 17:56:55 -635.334468 0.714908 BFGS: 45 17:56:55 -635.364943 0.704493 BFGS: 46 17:56:56 -635.394035 0.693915 BFGS: 47 17:56:57 -635.422774 0.683142 BFGS: 48 17:56:57 -635.452161 0.672241 BFGS: 49 17:56:58 -635.480608 0.661127 BFGS: 50 17:56:58 -635.509254 0.649897 BFGS: 51 17:56:59 -635.537586 0.638586 BFGS: 52 17:56:59 -635.565287 0.627001 BFGS: 53 17:56:59 -635.592993 0.615286 BFGS: 54 17:57:00 -635.620520 0.618560 BFGS: 55 17:57:01 -635.647389 0.633357 BFGS: 56 17:57:01 -635.673934 0.647348 BFGS: 57 17:57:01 -635.700368 0.660503 BFGS: 58 17:57:02 -635.726369 0.672871 BFGS: 59 17:57:02 -635.752114 0.684410 BFGS: 60 17:57:02 -635.777430 0.695170 BFGS: 61 17:57:02 -635.801441 0.705057 BFGS: 62 17:57:03 -635.826032 0.714169 BFGS: 63 17:57:03 -635.850165 0.722431 BFGS: 64 17:57:03 -635.874192 0.729869 BFGS: 65 17:57:04 -635.897029 0.736476 BFGS: 66 17:57:04 -635.920307 0.742248 BFGS: 67 17:57:04 -635.943164 0.747185 BFGS: 68 17:57:05 -635.965650 0.751299 BFGS: 69 17:57:05 -635.987815 0.754553 BFGS: 70 17:57:05 -636.009590 0.757001 BFGS: 71 17:57:05 -636.029577 0.758594 BFGS: 72 17:57:05 -636.050031 0.759319 BFGS: 73 17:57:06 -636.070719 0.759229 BFGS: 74 17:57:06 -636.090823 0.758278 BFGS: 75 17:57:06 -636.110777 0.756485 BFGS: 76 17:57:06 -636.130190 0.753833 BFGS: 77 17:57:06 -636.149311 0.750368 BFGS: 78 17:57:06 -636.168027 0.746039 BFGS: 79 17:57:07 -636.186166 0.740895 BFGS: 80 17:57:07 -636.204241 0.734820 BFGS: 81 17:57:07 -636.221526 0.727943 BFGS: 82 17:57:07 -636.238526 0.720200 BFGS: 83 17:57:07 -636.255063 0.711675 BFGS: 84 17:57:08 -636.271097 0.702220 BFGS: 85 17:57:08 -636.286886 0.691945 BFGS: 86 17:57:08 -636.301363 0.680800 BFGS: 87 17:57:08 -636.315585 0.668835 BFGS: 88 17:57:09 -636.329853 0.655970 BFGS: 89 17:57:09 -636.343619 0.642257 BFGS: 90 17:57:09 -636.357093 0.627634 BFGS: 91 17:57:09 -636.369629 0.612217 BFGS: 92 17:57:09 -636.381865 0.595870 BFGS: 93 17:57:09 -636.393795 0.578652 BFGS: 94 17:57:09 -636.403740 0.560508 BFGS: 95 17:57:09 -636.411891 0.541528 BFGS: 96 17:57:10 -636.422023 0.521506 BFGS: 97 17:57:10 -636.431791 0.500585 BFGS: 98 17:57:10 -636.440932 0.478632 BFGS: 99 17:57:10 -636.449488 0.455704 BFGS: 100 17:57:10 -636.456802 0.431691 BFGS: 101 17:57:11 -636.463924 0.406604 BFGS: 102 17:57:11 -636.470246 0.380347 BFGS: 103 17:57:11 -636.476329 0.352832 BFGS: 104 17:57:11 -636.481853 0.324028 BFGS: 105 17:57:12 -636.486736 0.293637 BFGS: 106 17:57:12 -636.489554 0.261605 BFGS: 107 17:57:12 -636.493002 0.227454 BFGS: 108 17:57:12 -636.495898 0.190900 BFGS: 109 17:57:13 -636.497962 0.150669 BFGS: 110 17:57:13 -636.499030 0.104868 BFGS: 111 17:57:13 -636.499489 0.070571 BFGS: 112 17:57:13 -636.499648 0.053375 BFGS: 113 17:57:14 -636.500323 0.022009 BFGS: 114 17:57:14 -636.500674 0.019478 BFGS: 115 17:57:14 -636.500664 0.016962 BFGS: 116 17:57:14 -636.500724 0.012575 BFGS: 117 17:57:14 -636.500732 0.012187 BFGS: 118 17:57:15 -636.500750 0.011087 BFGS: 119 17:57:15 -636.500769 0.009546 BFGS: 120 17:57:15 -636.500823 0.015766 BFGS: 121 17:57:15 -636.500879 0.023418 BFGS: 122 17:57:16 -636.501003 0.025366 BFGS: 123 17:57:16 -636.501256 0.020743 BFGS: 124 17:57:16 -636.501385 0.013551 BFGS: 125 17:57:16 -636.501356 0.005682 BFGS: 126 17:57:16 -636.501375 0.001900 BFGS: 127 17:57:17 -636.501372 0.000588 BFGS: 128 17:57:17 -636.501369 0.000103 BFGS: 129 17:57:17 -636.501373 0.000029 BFGS: 130 17:57:17 -636.501364 0.000012 BFGS: 131 17:57:18 -636.501379 0.000002 BFGS: 132 17:57:18 -636.501382 0.000001 BFGS: 133 17:57:18 -636.501381 0.000001 BFGS: 134 17:57:18 -636.501369 0.000011 BFGS: 135 17:57:19 -636.501381 0.000002 BFGS: 136 17:57:19 -636.501392 0.000001 BFGS: 137 17:57:19 -636.501380 0.000003 BFGS: 138 17:57:19 -636.501368 0.000002 BFGS: 139 17:57:20 -636.501369 0.000003 BFGS: 140 17:57:20 -636.501375 0.000003 BFGS: 141 17:57:20 -636.501342 0.000015 BFGS: 142 17:57:21 -636.501374 0.000015 BFGS: 143 17:57:21 -636.501380 0.000025 BFGS: 144 17:57:21 -636.501378 0.000011 BFGS: 145 17:57:22 -636.501388 0.000005 BFGS: 146 17:57:22 -636.501393 0.000001 BFGS: 147 17:57:23 -636.501360 0.000009 BFGS: 148 17:57:23 -636.501375 0.000015 BFGS: 149 17:57:23 -636.501387 0.000003 BFGS: 150 17:57:24 -636.501363 0.000003 BFGS: 151 17:57:24 -636.501372 0.000002 BFGS: 152 17:57:24 -636.501372 0.000002 BFGS: 153 17:57:25 -636.501359 0.000001 BFGS: 154 17:57:25 -636.501354 0.000015 BFGS: 155 17:57:26 -636.501359 0.000001 BFGS: 156 17:57:26 -636.501360 0.000001 BFGS: 157 17:57:27 -636.501350 0.000015 BFGS: 158 17:57:27 -636.501360 0.000001 BFGS: 159 17:57:28 -636.501360 0.000001 BFGS: 160 17:57:28 -636.501360 0.000001 BFGS: 161 17:57:29 -636.501360 0.000001 BFGS: 162 17:57:29 -636.501361 0.000001 BFGS: 163 17:57:30 -636.501360 0.000001 BFGS: 164 17:57:30 -636.501362 0.000001 BFGS: 165 17:57:31 -636.501361 0.000001 BFGS: 166 17:57:32 -636.501365 0.000006 BFGS: 167 17:57:32 -636.501361 0.000001 BFGS: 168 17:57:33 -636.501345 0.000015 BFGS: 169 17:57:33 -636.501377 0.000004 BFGS: 170 17:57:34 -636.501372 0.000003 BFGS: 171 17:57:34 -636.501387 0.000001 BFGS: 172 17:57:34 -636.501377 0.000002 BFGS: 173 17:57:34 -636.501377 0.000001 BFGS: 174 17:57:34 -636.501379 0.000002 BFGS: 175 17:57:34 -636.501379 0.000000 BFGS: 176 17:57:34 -636.501378 0.000000 BFGS: 177 17:57:34 -636.501379 0.000000 BFGS: 178 17:57:34 -636.501376 0.000001 BFGS: 179 17:57:34 -636.501377 0.000001 BFGS: 180 17:57:35 -636.501375 0.000001 BFGS: 181 17:57:35 -636.501381 0.000001 BFGS: 182 17:57:35 -636.501378 0.000000 BFGS: 183 17:57:35 -636.501378 0.000000 BFGS: 184 17:57:35 -636.501365 0.000015 BFGS: 185 17:57:35 -636.501375 0.000008 BFGS: 186 17:57:35 -636.501374 0.000004 BFGS: 187 17:57:35 -636.501373 0.000002 BFGS: 188 17:57:35 -636.501375 0.000001 BFGS: 189 17:57:36 -636.501363 0.000002 BFGS: 190 17:57:36 -636.501362 0.000015 BFGS: 191 17:57:36 -636.501372 0.000001 BFGS: 192 17:57:36 -636.501374 0.000001 BFGS: 193 17:57:36 -636.501375 0.000001 BFGS: 194 17:57:36 -636.501375 0.000001 BFGS: 195 17:57:36 -636.501377 0.000001 BFGS: 196 17:57:36 -636.501379 0.000001 BFGS: 197 17:57:36 -636.501378 0.000001 BFGS: 198 17:57:36 -636.501379 0.000001 BFGS: 199 17:57:36 -636.501379 0.000001 BFGS: 200 17:57:37 -636.501380 0.000000 BFGS: 201 17:57:37 -636.501379 0.000000 BFGS: 202 17:57:37 -636.501380 0.000000 BFGS: 203 17:57:37 -636.501379 0.000000 BFGS: 204 17:57:37 -636.501381 0.000000 BFGS: 205 17:57:37 -636.501380 0.000000 BFGS: 206 17:57:37 -636.501377 0.000001 BFGS: 207 17:57:37 -636.501366 0.000015 BFGS: 208 17:57:37 -636.501379 0.000014 BFGS: 209 17:57:37 -636.501373 0.000007 BFGS: 210 17:57:37 -636.501388 0.000002 BFGS: 211 17:57:37 -636.501383 0.000001 BFGS: 212 17:57:37 -636.501378 0.000016 BFGS: 213 17:57:37 -636.501363 0.000141 BFGS: 214 17:57:37 -636.501376 0.000002 BFGS: 215 17:57:37 -636.501376 0.000001 BFGS: 216 17:57:37 -636.501374 0.000001 BFGS: 217 17:57:37 -636.501374 0.000001 BFGS: 218 17:57:37 -636.501374 0.000001 BFGS: 219 17:57:37 -636.501374 0.000001 BFGS: 220 17:57:38 -636.501374 0.000001 BFGS: 221 17:57:38 -636.501374 0.000001 BFGS: 222 17:57:38 -636.501374 0.000001 BFGS: 223 17:57:38 -636.501374 0.000001 BFGS: 224 17:57:38 -636.501374 0.000001 BFGS: 225 17:57:38 -636.501374 0.000001 BFGS: 226 17:57:38 -636.501374 0.000001 BFGS: 227 17:57:38 -636.501374 0.000001 BFGS: 228 17:57:38 -636.501374 0.000001 BFGS: 229 17:57:38 -636.501374 0.000001 BFGS: 230 17:57:39 -636.501374 0.000001 BFGS: 231 17:57:39 -636.501374 0.000001 BFGS: 232 17:57:39 -636.501374 0.000001 BFGS: 233 17:57:39 -636.501376 0.000001 BFGS: 234 17:57:39 -636.501375 0.000001 BFGS: 235 17:57:39 -636.501361 0.000014 BFGS: 236 17:57:39 -636.501378 0.000001 BFGS: 237 17:57:39 -636.501376 0.000001 BFGS: 238 17:57:39 -636.501376 0.000001 BFGS: 239 17:57:40 -636.501377 0.000001 BFGS: 240 17:57:40 -636.501375 0.000001 BFGS: 241 17:57:40 -636.501375 0.000001 BFGS: 242 17:57:40 -636.501361 0.000014 BFGS: 243 17:57:40 -636.501368 0.000014 BFGS: 244 17:57:40 -636.501382 0.000002 BFGS: 245 17:57:40 -636.501377 0.000001 BFGS: 246 17:57:40 -636.501375 0.000001 BFGS: 247 17:57:40 -636.501375 0.000001 BFGS: 248 17:57:40 -636.501375 0.000001 BFGS: 249 17:57:40 -636.501375 0.000001 BFGS: 250 17:57:40 -636.501375 0.000001 BFGS: 251 17:57:40 -636.501375 0.000001 BFGS: 252 17:57:40 -636.501376 0.000001 BFGS: 253 17:57:40 -636.501375 0.000001 BFGS: 254 17:57:40 -636.501375 0.000001 BFGS: 255 17:57:40 -636.501375 0.000001 BFGS: 256 17:57:40 -636.501375 0.000001 BFGS: 257 17:57:40 -636.501374 0.000001 BFGS: 258 17:57:40 -636.501374 0.000001 BFGS: 259 17:57:40 -636.501374 0.000001 BFGS: 260 17:57:40 -636.501376 0.000001 BFGS: 261 17:57:40 -636.501374 0.000001 BFGS: 262 17:57:40 -636.501374 0.000001 BFGS: 263 17:57:41 -636.501374 0.000001 BFGS: 264 17:57:41 -636.501374 0.000001 BFGS: 265 17:57:41 -636.501361 0.000014 BFGS: 266 17:57:41 -636.501382 0.000002 BFGS: 267 17:57:41 -636.501381 0.000001 BFGS: 268 17:57:41 -636.501375 0.000001 BFGS: 269 17:57:41 -636.501361 0.000014 BFGS: 270 17:57:41 -636.501383 0.000003 BFGS: 271 17:57:42 -636.501381 0.000001 BFGS: 272 17:57:42 -636.501375 0.000001 BFGS: 273 17:57:42 -636.501376 0.000001 BFGS: 274 17:57:42 -636.501375 0.000001 BFGS: 275 17:57:42 -636.501375 0.000001 BFGS: 276 17:57:42 -636.501375 0.000001 BFGS: 277 17:57:42 -636.501375 0.000001 BFGS: 278 17:57:43 -636.501375 0.000001 BFGS: 279 17:57:43 -636.501375 0.000001 BFGS: 280 17:57:43 -636.501375 0.000001 BFGS: 281 17:57:43 -636.501375 0.000001 BFGS: 282 17:57:43 -636.501375 0.000001 BFGS: 283 17:57:43 -636.501375 0.000001 BFGS: 284 17:57:43 -636.501375 0.000001 BFGS: 285 17:57:44 -636.501375 0.000001 BFGS: 286 17:57:44 -636.501375 0.000001 BFGS: 287 17:57:44 -636.501375 0.000001 BFGS: 288 17:57:45 -636.501375 0.000001 BFGS: 289 17:57:45 -636.501361 0.000014 BFGS: 290 17:57:45 -636.501381 0.000003 BFGS: 291 17:57:45 -636.501366 0.000015 BFGS: 292 17:57:46 -636.501383 0.000002 BFGS: 293 17:57:46 -636.501382 0.000001 BFGS: 294 17:57:46 -636.501378 0.000001 BFGS: 295 17:57:46 -636.501378 0.000001 BFGS: 296 17:57:46 -636.501362 0.000014 BFGS: 297 17:57:47 -636.501377 0.000001 BFGS: 298 17:57:47 -636.501378 0.000001 BFGS: 299 17:57:47 -636.501376 0.000001 BFGS: 300 17:57:47 -636.501375 0.000001 BFGS: 301 17:57:47 -636.501376 0.000001 BFGS: 302 17:57:47 -636.501376 0.000001 BFGS: 303 17:57:48 -636.501376 0.000001 BFGS: 304 17:57:48 -636.501376 0.000001 BFGS: 305 17:57:48 -636.501375 0.000001 BFGS: 306 17:57:48 -636.501362 0.000015 BFGS: 307 17:57:48 -636.501381 0.000003 BFGS: 308 17:57:48 -636.501380 0.000002 BFGS: 309 17:57:48 -636.501373 0.000002 BFGS: 310 17:57:49 -636.501376 0.000001 BFGS: 311 17:57:49 -636.501375 0.000001 BFGS: 312 17:57:49 -636.501375 0.000001 BFGS: 313 17:57:49 -636.501375 0.000001 BFGS: 314 17:57:50 -636.501375 0.000001 BFGS: 315 17:57:50 -636.501375 0.000001 BFGS: 316 17:57:50 -636.501375 0.000001 BFGS: 317 17:57:50 -636.501375 0.000001 BFGS: 318 17:57:50 -636.501375 0.000001 BFGS: 319 17:57:50 -636.501361 0.000015 BFGS: 320 17:57:50 -636.501368 0.000003 BFGS: 321 17:57:50 -636.501385 0.000003 BFGS: 322 17:57:50 -636.501385 0.000007 BFGS: 323 17:57:50 -636.501367 0.000003 BFGS: 324 17:57:50 -636.501358 0.000001 BFGS: 325 17:57:51 -636.501357 0.000002 BFGS: 326 17:57:51 -636.501358 0.000001 BFGS: 327 17:57:51 -636.501358 0.000001 BFGS: 328 17:57:51 -636.501358 0.000001 BFGS: 329 17:57:51 -636.501358 0.000001 BFGS: 330 17:57:51 -636.501358 0.000001 BFGS: 331 17:57:51 -636.501344 0.000014 BFGS: 332 17:57:51 -636.501389 0.000007 BFGS: 333 17:57:51 -636.501381 0.000003 BFGS: 334 17:57:51 -636.501388 0.000003 BFGS: 335 17:57:51 -636.501375 0.000001 BFGS: 336 17:57:52 -636.501366 0.000002 BFGS: 337 17:57:52 -636.501366 0.000001 BFGS: 338 17:57:52 -636.501373 0.000001 BFGS: 339 17:57:52 -636.501366 0.000001 BFGS: 340 17:57:52 -636.501373 0.000001 BFGS: 341 17:57:52 -636.501367 0.000001 BFGS: 342 17:57:52 -636.501360 0.000015 BFGS: 343 17:57:52 -636.501359 0.000002 BFGS: 344 17:57:52 -636.501380 0.000001 BFGS: 345 17:57:52 -636.501379 0.000001 BFGS: 346 17:57:52 -636.501377 0.000001 BFGS: 347 17:57:52 -636.501363 0.000015 BFGS: 348 17:57:53 -636.501369 0.000014 BFGS: 349 17:57:53 -636.501361 0.000004 BFGS: 350 17:57:53 -636.501367 0.000002 BFGS: 351 17:57:53 -636.501395 0.000002 BFGS: 352 17:57:53 -636.501364 0.000002 BFGS: 353 17:57:53 -636.501362 0.000014 BFGS: 354 17:57:53 -636.501360 0.000011 BFGS: 355 17:57:53 -636.501384 0.000005 BFGS: 356 17:57:53 -636.501368 0.000008 BFGS: 357 17:57:53 -636.501360 0.000004 BFGS: 358 17:57:53 -636.501361 0.000004 BFGS: 359 17:57:53 -636.501361 0.000004 BFGS: 360 17:57:53 -636.501374 0.000004 BFGS: 361 17:57:53 -636.501361 0.000003 BFGS: 362 17:57:54 -636.501371 0.000003 BFGS: 363 17:57:54 -636.501373 0.000003 BFGS: 364 17:57:54 -636.501365 0.000003 BFGS: 365 17:57:54 -636.501375 0.000003 BFGS: 366 17:57:54 -636.501375 0.000003 BFGS: 367 17:57:54 -636.501373 0.000003 BFGS: 368 17:57:54 -636.501372 0.000003 BFGS: 369 17:57:54 -636.501365 0.000003 BFGS: 370 17:57:54 -636.501365 0.000003 BFGS: 371 17:57:54 -636.501358 0.000012 BFGS: 372 17:57:54 -636.501360 0.000012 BFGS: 373 17:57:54 -636.501373 0.000003 BFGS: 374 17:57:54 -636.501373 0.000003 BFGS: 375 17:57:54 -636.501388 0.000002 BFGS: 376 17:57:54 -636.501386 0.000002 BFGS: 377 17:57:55 -636.501384 0.000002 BFGS: 378 17:57:55 -636.501382 0.000003 BFGS: 379 17:57:55 -636.501384 0.000002 BFGS: 380 17:57:55 -636.501384 0.000003 BFGS: 381 17:57:55 -636.501384 0.000002 BFGS: 382 17:57:55 -636.501369 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-636.501376 0.000003 BFGS: 9768 18:01:09 -636.501386 0.000001 BFGS: 9769 18:01:09 -636.501387 0.000001 BFGS: 9770 18:01:09 -636.501385 0.000001 BFGS: 9771 18:01:09 -636.501387 0.000001 BFGS: 9772 18:01:09 -636.501386 0.000001 BFGS: 9773 18:01:09 -636.501372 0.000014 BFGS: 9774 18:01:09 -636.501375 0.000003 BFGS: 9775 18:01:09 -636.501374 0.000003 BFGS: 9776 18:01:09 -636.501376 0.000003 BFGS: 9777 18:01:09 -636.501376 0.000003 BFGS: 9778 18:01:09 -636.501377 0.000003 BFGS: 9779 18:01:09 -636.501385 0.000001 BFGS: 9780 18:01:09 -636.501387 0.000001 BFGS: 9781 18:01:09 -636.501385 0.000001 BFGS: 9782 18:01:09 -636.501386 0.000001 BFGS: 9783 18:01:09 -636.501386 0.000001 BFGS: 9784 18:01:09 -636.501386 0.000001 BFGS: 9785 18:01:09 -636.501386 0.000001 BFGS: 9786 18:01:09 -636.501386 0.000001 BFGS: 9787 18:01:09 -636.501372 0.000014 BFGS: 9788 18:01:09 -636.501374 0.000003 BFGS: 9789 18:01:09 -636.501375 0.000003 BFGS: 9790 18:01:09 -636.501375 0.000003 BFGS: 9791 18:01:09 -636.501386 0.000001 BFGS: 9792 18:01:09 -636.501387 0.000001 BFGS: 9793 18:01:09 -636.501386 0.000001 BFGS: 9794 18:01:09 -636.501387 0.000001 BFGS: 9795 18:01:09 -636.501385 0.000001 BFGS: 9796 18:01:09 -636.501386 0.000001 BFGS: 9797 18:01:09 -636.501386 0.000001 BFGS: 9798 18:01:09 -636.501386 0.000001 BFGS: 9799 18:01:09 -636.501386 0.000001 BFGS: 9800 18:01:09 -636.501386 0.000001 BFGS: 9801 18:01:09 -636.501385 0.000001 BFGS: 9802 18:01:09 -636.501386 0.000001 BFGS: 9803 18:01:09 -636.501386 0.000001 BFGS: 9804 18:01:09 -636.501372 0.000014 BFGS: 9805 18:01:09 -636.501374 0.000003 BFGS: 9806 18:01:09 -636.501375 0.000003 BFGS: 9807 18:01:09 -636.501376 0.000003 BFGS: 9808 18:01:10 -636.501387 0.000001 BFGS: 9809 18:01:10 -636.501387 0.000001 BFGS: 9810 18:01:10 -636.501386 0.000001 BFGS: 9811 18:01:10 -636.501387 0.000001 BFGS: 9812 18:01:10 -636.501385 0.000001 BFGS: 9813 18:01:10 -636.501386 0.000001 BFGS: 9814 18:01:10 -636.501386 0.000001 BFGS: 9815 18:01:10 -636.501386 0.000001 BFGS: 9816 18:01:10 -636.501386 0.000001 BFGS: 9817 18:01:10 -636.501386 0.000001 BFGS: 9818 18:01:10 -636.501386 0.000001 BFGS: 9819 18:01:10 -636.501385 0.000001 BFGS: 9820 18:01:10 -636.501385 0.000001 BFGS: 9821 18:01:10 -636.501386 0.000001 BFGS: 9822 18:01:10 -636.501385 0.000001 BFGS: 9823 18:01:10 -636.501385 0.000001 BFGS: 9824 18:01:10 -636.501385 0.000001 BFGS: 9825 18:01:10 -636.501385 0.000001 BFGS: 9826 18:01:10 -636.501385 0.000001 BFGS: 9827 18:01:10 -636.501386 0.000001 BFGS: 9828 18:01:10 -636.501385 0.000001 BFGS: 9829 18:01:10 -636.501385 0.000001 BFGS: 9830 18:01:10 -636.501385 0.000001 BFGS: 9831 18:01:10 -636.501385 0.000001 BFGS: 9832 18:01:10 -636.501386 0.000001 BFGS: 9833 18:01:10 -636.501372 0.000014 BFGS: 9834 18:01:10 -636.501374 0.000003 BFGS: 9835 18:01:10 -636.501384 0.000001 BFGS: 9836 18:01:10 -636.501386 0.000001 BFGS: 9837 18:01:10 -636.501386 0.000001 BFGS: 9838 18:01:10 -636.501387 0.000001 BFGS: 9839 18:01:10 -636.501387 0.000001 BFGS: 9840 18:01:10 -636.501386 0.000001 BFGS: 9841 18:01:10 -636.501386 0.000001 BFGS: 9842 18:01:10 -636.501386 0.000001 BFGS: 9843 18:01:10 -636.501386 0.000001 BFGS: 9844 18:01:10 -636.501372 0.000014 BFGS: 9845 18:01:10 -636.501375 0.000003 BFGS: 9846 18:01:10 -636.501375 0.000003 BFGS: 9847 18:01:10 -636.501385 0.000001 BFGS: 9848 18:01:10 -636.501386 0.000001 BFGS: 9849 18:01:10 -636.501387 0.000001 BFGS: 9850 18:01:10 -636.501386 0.000001 BFGS: 9851 18:01:10 -636.501387 0.000001 BFGS: 9852 18:01:10 -636.501386 0.000001 BFGS: 9853 18:01:10 -636.501386 0.000001 BFGS: 9854 18:01:10 -636.501386 0.000001 BFGS: 9855 18:01:10 -636.501386 0.000001 BFGS: 9856 18:01:10 -636.501386 0.000001 BFGS: 9857 18:01:10 -636.501386 0.000001 BFGS: 9858 18:01:10 -636.501386 0.000001 BFGS: 9859 18:01:11 -636.501386 0.000001 BFGS: 9860 18:01:11 -636.501386 0.000001 BFGS: 9861 18:01:11 -636.501386 0.000001 BFGS: 9862 18:01:11 -636.501386 0.000001 BFGS: 9863 18:01:11 -636.501385 0.000001 BFGS: 9864 18:01:11 -636.501385 0.000001 BFGS: 9865 18:01:11 -636.501385 0.000001 BFGS: 9866 18:01:11 -636.501372 0.000014 BFGS: 9867 18:01:11 -636.501374 0.000003 BFGS: 9868 18:01:11 -636.501385 0.000001 BFGS: 9869 18:01:11 -636.501372 0.000014 BFGS: 9870 18:01:11 -636.501375 0.000003 BFGS: 9871 18:01:11 -636.501375 0.000003 BFGS: 9872 18:01:11 -636.501375 0.000003 BFGS: 9873 18:01:11 -636.501372 0.000014 BFGS: 9874 18:01:11 -636.501375 0.000003 BFGS: 9875 18:01:11 -636.501375 0.000003 BFGS: 9876 18:01:11 -636.501375 0.000003 BFGS: 9877 18:01:11 -636.501375 0.000003 BFGS: 9878 18:01:11 -636.501387 0.000001 BFGS: 9879 18:01:11 -636.501387 0.000001 BFGS: 9880 18:01:11 -636.501387 0.000001 BFGS: 9881 18:01:11 -636.501386 0.000001 BFGS: 9882 18:01:11 -636.501387 0.000001 BFGS: 9883 18:01:11 -636.501386 0.000001 BFGS: 9884 18:01:11 -636.501373 0.000014 BFGS: 9885 18:01:11 -636.501375 0.000003 BFGS: 9886 18:01:11 -636.501375 0.000003 BFGS: 9887 18:01:11 -636.501375 0.000003 BFGS: 9888 18:01:11 -636.501387 0.000001 BFGS: 9889 18:01:11 -636.501387 0.000001 BFGS: 9890 18:01:11 -636.501387 0.000001 BFGS: 9891 18:01:11 -636.501386 0.000001 BFGS: 9892 18:01:11 -636.501386 0.000001 BFGS: 9893 18:01:11 -636.501387 0.000001 BFGS: 9894 18:01:11 -636.501386 0.000001 BFGS: 9895 18:01:11 -636.501373 0.000014 BFGS: 9896 18:01:11 -636.501375 0.000003 BFGS: 9897 18:01:11 -636.501375 0.000003 BFGS: 9898 18:01:11 -636.501371 0.000014 BFGS: 9899 18:01:11 -636.501375 0.000003 BFGS: 9900 18:01:11 -636.501375 0.000003 BFGS: 9901 18:01:11 -636.501375 0.000003 BFGS: 9902 18:01:11 -636.501375 0.000003 BFGS: 9903 18:01:11 -636.501387 0.000001 BFGS: 9904 18:01:11 -636.501387 0.000001 BFGS: 9905 18:01:11 -636.501387 0.000001 BFGS: 9906 18:01:11 -636.501386 0.000001 BFGS: 9907 18:01:11 -636.501374 0.000014 BFGS: 9908 18:01:11 -636.501375 0.000003 BFGS: 9909 18:01:11 -636.501375 0.000003 BFGS: 9910 18:01:11 -636.501375 0.000003 BFGS: 9911 18:01:11 -636.501387 0.000001 BFGS: 9912 18:01:12 -636.501373 0.000014 BFGS: 9913 18:01:12 -636.501375 0.000003 BFGS: 9914 18:01:12 -636.501375 0.000003 BFGS: 9915 18:01:12 -636.501374 0.000003 BFGS: 9916 18:01:12 -636.501387 0.000001 BFGS: 9917 18:01:12 -636.501387 0.000001 BFGS: 9918 18:01:12 -636.501387 0.000001 BFGS: 9919 18:01:12 -636.501387 0.000001 BFGS: 9920 18:01:12 -636.501386 0.000001 BFGS: 9921 18:01:12 -636.501386 0.000001 BFGS: 9922 18:01:12 -636.501387 0.000001 BFGS: 9923 18:01:12 -636.501386 0.000001 BFGS: 9924 18:01:12 -636.501386 0.000001 BFGS: 9925 18:01:12 -636.501386 0.000001 BFGS: 9926 18:01:12 -636.501386 0.000001 BFGS: 9927 18:01:12 -636.501386 0.000001 BFGS: 9928 18:01:12 -636.501387 0.000001 BFGS: 9929 18:01:12 -636.501386 0.000001 BFGS: 9930 18:01:12 -636.501386 0.000001 BFGS: 9931 18:01:12 -636.501386 0.000001 BFGS: 9932 18:01:12 -636.501386 0.000001 BFGS: 9933 18:01:12 -636.501386 0.000001 BFGS: 9934 18:01:12 -636.501386 0.000001 BFGS: 9935 18:01:12 -636.501386 0.000001 BFGS: 9936 18:01:12 -636.501386 0.000001 BFGS: 9937 18:01:12 -636.501386 0.000001 BFGS: 9938 18:01:12 -636.501386 0.000001 BFGS: 9939 18:01:12 -636.501385 0.000001 BFGS: 9940 18:01:12 -636.501385 0.000001 BFGS: 9941 18:01:12 -636.501386 0.000001 BFGS: 9942 18:01:12 -636.501385 0.000001 BFGS: 9943 18:01:12 -636.501385 0.000001 BFGS: 9944 18:01:12 -636.501372 0.000014 BFGS: 9945 18:01:12 -636.501374 0.000003 BFGS: 9946 18:01:12 -636.501385 0.000001 BFGS: 9947 18:01:12 -636.501386 0.000001 BFGS: 9948 18:01:12 -636.501386 0.000001 BFGS: 9949 18:01:12 -636.501387 0.000001 BFGS: 9950 18:01:12 -636.501387 0.000001 BFGS: 9951 18:01:12 -636.501386 0.000001 BFGS: 9952 18:01:12 -636.501372 0.000014 BFGS: 9953 18:01:12 -636.501375 0.000003 BFGS: 9954 18:01:12 -636.501374 0.000003 BFGS: 9955 18:01:12 -636.501385 0.000001 BFGS: 9956 18:01:12 -636.501386 0.000001 BFGS: 9957 18:01:12 -636.501387 0.000001 BFGS: 9958 18:01:12 -636.501387 0.000001 BFGS: 9959 18:01:12 -636.501386 0.000001 BFGS: 9960 18:01:13 -636.501386 0.000001 BFGS: 9961 18:01:13 -636.501386 0.000001 BFGS: 9962 18:01:13 -636.501386 0.000001 BFGS: 9963 18:01:13 -636.501386 0.000001 BFGS: 9964 18:01:13 -636.501387 0.000001 BFGS: 9965 18:01:13 -636.501386 0.000001 BFGS: 9966 18:01:13 -636.501386 0.000001 BFGS: 9967 18:01:13 -636.501386 0.000001 BFGS: 9968 18:01:13 -636.501386 0.000001 BFGS: 9969 18:01:13 -636.501386 0.000001 BFGS: 9970 18:01:13 -636.501386 0.000001 BFGS: 9971 18:01:13 -636.501386 0.000001 BFGS: 9972 18:01:13 -636.501386 0.000001 BFGS: 9973 18:01:13 -636.501372 0.000014 BFGS: 9974 18:01:13 -636.501375 0.000003 BFGS: 9975 18:01:13 -636.501385 0.000001 BFGS: 9976 18:01:13 -636.501385 0.000001 BFGS: 9977 18:01:13 -636.501387 0.000001 BFGS: 9978 18:01:13 -636.501387 0.000001 BFGS: 9979 18:01:13 -636.501387 0.000001 BFGS: 9980 18:01:13 -636.501386 0.000001 BFGS: 9981 18:01:13 -636.501386 0.000001 BFGS: 9982 18:01:13 -636.501386 0.000001 BFGS: 9983 18:01:13 -636.501386 0.000001 BFGS: 9984 18:01:13 -636.501387 0.000001 BFGS: 9985 18:01:13 -636.501386 0.000001 BFGS: 9986 18:01:13 -636.501386 0.000001 BFGS: 9987 18:01:13 -636.501386 0.000001 BFGS: 9988 18:01:13 -636.501386 0.000001 BFGS: 9989 18:01:13 -636.501372 0.000014 BFGS: 9990 18:01:13 -636.501375 0.000003 BFGS: 9991 18:01:13 -636.501385 0.000001 BFGS: 9992 18:01:13 -636.501385 0.000001 BFGS: 9993 18:01:13 -636.501386 0.000001 BFGS: 9994 18:01:13 -636.501387 0.000001 BFGS: 9995 18:01:13 -636.501387 0.000001 BFGS: 9996 18:01:13 -636.501386 0.000001 BFGS: 9997 18:01:13 -636.501386 0.000001 BFGS: 9998 18:01:13 -636.501386 0.000001 BFGS: 9999 18:01:13 -636.501386 0.000001 BFGS: 10000 18:01:13 -636.501386 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.593420109746724e-07 eV/Angstrom Maximum stress component: 8.418349925941467e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [8.76030187e-35 8.20708378e-01 2.50000000e-01] [6.01409488e-35 1.79291622e-01 7.50000000e-01] [5.00000000e-01 3.20708378e-01 2.50000000e-01] [5.00000000e-01 6.79291622e-01 7.50000000e-01] [0.00000000e+00 2.32585915e-01 2.50000000e-01] [0.00000000e+00 7.67414085e-01 7.50000000e-01] [5.00000000e-01 7.32585915e-01 2.50000000e-01] [5.00000000e-01 2.67414085e-01 7.50000000e-01] [0.00000000e+00 4.28246305e-01 9.63596339e-02] [0.00000000e+00 5.71753695e-01 5.96359634e-01] [3.34719714e-36 4.28246305e-01 4.03640366e-01] [2.22417131e-35 5.71753695e-01 9.03640366e-01] [5.00000000e-01 9.28246305e-01 9.63596339e-02] [5.00000000e-01 7.17536947e-02 5.96359634e-01] [5.00000000e-01 9.28246305e-01 4.03640366e-01] [5.00000000e-01 7.17536947e-02 9.03640366e-01]] cellpar = Cell([[2.6442047368694337, 9.857088543481909e-37, 0.0], [3.4229191308127916e-36, 10.635631503017024, 0.0], [0.0, 0.0, 8.84454142139169]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.40319423e-44 -4.35997936e-08 -1.30820868e-30] [ 1.40319423e-44 4.35997936e-08 0.00000000e+00] [-1.40319423e-44 -4.35997936e-08 1.30820868e-30] [ 1.40319423e-44 4.35997936e-08 0.00000000e+00] [ 1.42690291e-44 4.43364654e-08 0.00000000e+00] [-1.42690291e-44 -4.43364654e-08 0.00000000e+00] [ 1.42690291e-44 4.43364654e-08 0.00000000e+00] [-1.42690291e-44 -4.43364654e-08 0.00000000e+00] [ 5.00763877e-45 1.55596433e-08 -1.59342011e-07] [-5.00763877e-45 -1.55596433e-08 -1.59342011e-07] [ 5.00763877e-45 1.55596433e-08 1.59342011e-07] [-5.00763877e-45 -1.55596433e-08 1.59342011e-07] [ 5.00763877e-45 1.55596433e-08 -1.59342011e-07] [-5.00763877e-45 -1.55596433e-08 -1.59342011e-07] [ 5.00763877e-45 1.55596433e-08 1.59342011e-07] [-5.00763877e-45 -1.55596433e-08 1.59342011e-07]] stress = [-8.41834993e-08 2.55835156e-09 -1.56724458e-09 0.00000000e+00 0.00000000e+00 1.75316217e-33] energy per atom = -31.825069295649154 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0