element(s): ['Al', 'Ca', 'O'] AFLOW prototype label: A7B6C16_cI116_220_ac_d_ce Parameter names: ['a', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.1065', '0.7327389', '0.3158818', '0.11152841', '0.40029884', '0.80613156', '0.78513971'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ca', 'O', 'O'] representative atom coordinates = [[0.375 0. 0.25 ] [0.2327389 0.2327389 0.2327389 ] [0.11152841 0. 0.25 ] [0.3158818 0.3158818 0.3158818 ] [0.40029884 0.80613156 0.78513971]] spacegroup = 220 cell = [[12.1065, 0, 0], [0, 12.1065, 0], [0, 0, 12.1065]] ========================================= Step Time Energy fmax BFGS: 0 21:13:09 -1271.658823 2.9910 BFGS: 1 21:13:10 -1276.241874 1.9267 BFGS: 2 21:13:11 -1279.161561 0.6473 BFGS: 3 21:13:12 -1279.825423 0.4058 BFGS: 4 21:13:12 -1279.868424 0.3993 BFGS: 5 21:13:14 -1279.936055 0.3860 BFGS: 6 21:13:14 -1279.984524 0.3729 BFGS: 7 21:13:15 -1280.058191 0.3458 BFGS: 8 21:13:16 -1280.103735 0.3272 BFGS: 9 21:13:18 -1280.127584 0.3152 BFGS: 10 21:13:20 -1280.156483 0.3040 BFGS: 11 21:13:22 -1280.197571 0.2916 BFGS: 12 21:13:25 -1280.243481 0.3201 BFGS: 13 21:13:28 -1280.294749 0.3373 BFGS: 14 21:13:29 -1280.336555 0.3301 BFGS: 15 21:13:32 -1280.390965 0.3075 BFGS: 16 21:13:35 -1280.426525 0.2761 BFGS: 17 21:13:38 -1280.463491 0.2402 BFGS: 18 21:13:41 -1280.500173 0.2211 BFGS: 19 21:13:43 -1280.525159 0.2097 BFGS: 20 21:13:46 -1280.548009 0.1978 BFGS: 21 21:13:48 -1280.569310 0.1854 BFGS: 22 21:13:51 -1280.598268 0.1726 BFGS: 23 21:13:53 -1280.618143 0.1591 BFGS: 24 21:13:57 -1280.637863 0.1448 BFGS: 25 21:13:59 -1280.656834 0.1389 BFGS: 26 21:14:01 -1280.676354 0.1427 BFGS: 27 21:14:03 -1280.696270 0.1415 BFGS: 28 21:14:05 -1280.715666 0.1347 BFGS: 29 21:14:07 -1280.737761 0.1214 BFGS: 30 21:14:09 -1280.757848 0.1236 BFGS: 31 21:14:11 -1280.778931 0.1381 BFGS: 32 21:14:13 -1280.800328 0.1446 BFGS: 33 21:14:14 -1280.816979 0.1301 BFGS: 34 21:14:16 -1280.833376 0.0917 BFGS: 35 21:14:17 -1280.845574 0.0675 BFGS: 36 21:14:18 -1280.852297 0.0567 BFGS: 37 21:14:19 -1280.856209 0.0320 BFGS: 38 21:14:21 -1280.858030 0.0098 BFGS: 39 21:14:24 -1280.858759 0.0021 BFGS: 40 21:14:27 -1280.858463 0.0005 BFGS: 41 21:14:30 -1280.858472 0.0001 BFGS: 42 21:14:31 -1280.858972 0.0001 BFGS: 43 21:14:32 -1280.858411 0.0025 BFGS: 44 21:14:33 -1280.858444 0.0000 BFGS: 45 21:14:36 -1280.858729 0.0000 BFGS: 46 21:14:39 -1280.858728 0.0000 BFGS: 47 21:14:41 -1280.858486 0.0000 BFGS: 48 21:14:43 -1280.858469 0.0000 BFGS: 49 21:14:44 -1280.858753 0.0000 BFGS: 50 21:14:47 -1280.858734 0.0000 BFGS: 51 21:14:50 -1280.858473 0.0000 BFGS: 52 21:14:55 -1280.858457 0.0000 BFGS: 53 21:14:57 -1280.858463 0.0000 BFGS: 54 21:15:00 -1280.858485 0.0000 BFGS: 55 21:15:03 -1280.858957 0.0001 BFGS: 56 21:15:05 -1280.858491 0.0000 BFGS: 57 21:15:06 -1280.858482 0.0000 BFGS: 58 21:15:09 -1280.858466 0.0000 BFGS: 59 21:15:10 -1280.858976 0.0001 BFGS: 60 21:15:12 -1280.858484 0.0000 BFGS: 61 21:15:15 -1280.858977 0.0001 BFGS: 62 21:15:18 -1280.858512 0.0000 BFGS: 63 21:15:19 -1280.858480 0.0000 BFGS: 64 21:15:21 -1280.858472 0.0000 BFGS: 65 21:15:23 -1280.859012 0.0001 BFGS: 66 21:15:25 -1280.858483 0.0000 BFGS: 67 21:15:28 -1280.858472 0.0000 BFGS: 68 21:15:30 -1280.858750 0.0000 BFGS: 69 21:15:31 -1280.858490 0.0000 BFGS: 70 21:15:32 -1280.858488 0.0000 BFGS: 71 21:15:34 -1280.858743 0.0000 BFGS: 72 21:15:36 -1280.858973 0.0001 BFGS: 73 21:15:40 -1280.858453 0.0000 BFGS: 74 21:15:43 -1280.858463 0.0000 BFGS: 75 21:15:49 -1280.858484 0.0000 BFGS: 76 21:15:51 -1280.858479 0.0000 BFGS: 77 21:15:54 -1280.858485 0.0000 BFGS: 78 21:15:56 -1280.858485 0.0000 BFGS: 79 21:15:59 -1280.858481 0.0000 BFGS: 80 21:16:02 -1280.858485 0.0000 BFGS: 81 21:16:04 -1280.858481 0.0000 BFGS: 82 21:16:06 -1280.858748 0.0000 BFGS: 83 21:16:08 -1280.858458 0.0000 BFGS: 84 21:16:09 -1280.858464 0.0000 BFGS: 85 21:16:12 -1280.858483 0.0000 BFGS: 86 21:16:15 -1280.858485 0.0000 BFGS: 87 21:16:16 -1280.858984 0.0001 BFGS: 88 21:16:18 -1280.858480 0.0000 BFGS: 89 21:16:20 -1280.858457 0.0000 BFGS: 90 21:16:21 -1280.858482 0.0000 BFGS: 91 21:16:22 -1280.858744 0.0000 BFGS: 92 21:16:23 -1280.858483 0.0000 BFGS: 93 21:16:24 -1280.858481 0.0000 BFGS: 94 21:16:24 -1280.858483 0.0000 BFGS: 95 21:16:25 -1280.858751 0.0000 BFGS: 96 21:16:27 -1280.858751 0.0000 BFGS: 97 21:16:29 -1280.858484 0.0000 BFGS: 98 21:16:30 -1280.858482 0.0000 BFGS: 99 21:16:34 -1280.858482 0.0000 BFGS: 100 21:16:36 -1280.858491 0.0000 BFGS: 101 21:16:37 -1280.858492 0.0000 BFGS: 102 21:16:41 -1280.858751 0.0000 BFGS: 103 21:16:44 -1280.858750 0.0000 BFGS: 104 21:16:46 -1280.858492 0.0000 BFGS: 105 21:16:51 -1280.858482 0.0000 BFGS: 106 21:16:52 -1280.858475 0.0000 BFGS: 107 21:16:54 -1280.858485 0.0000 BFGS: 108 21:16:55 -1280.858757 0.0000 BFGS: 109 21:16:56 -1280.858751 0.0000 BFGS: 110 21:16:58 -1280.858490 0.0000 BFGS: 111 21:17:00 -1280.858483 0.0000 BFGS: 112 21:17:02 -1280.858482 0.0000 BFGS: 113 21:17:05 -1280.858742 0.0000 BFGS: 114 21:17:08 -1280.858759 0.0000 BFGS: 115 21:17:11 -1280.858490 0.0000 BFGS: 116 21:17:14 -1280.858483 0.0000 BFGS: 117 21:17:17 -1280.858748 0.0000 BFGS: 118 21:17:19 -1280.858757 0.0000 BFGS: 119 21:17:23 -1280.858989 0.0001 BFGS: 120 21:17:25 -1280.858490 0.0000 BFGS: 121 21:17:27 -1280.858988 0.0001 BFGS: 122 21:17:29 -1280.858727 0.0000 BFGS: 123 21:17:31 -1280.858729 0.0000 BFGS: 124 21:17:32 -1280.858961 0.0001 BFGS: 125 21:17:33 -1280.858463 0.0000 BFGS: 126 21:17:34 -1280.858448 0.0000 BFGS: 127 21:17:36 -1280.858449 0.0000 BFGS: 128 21:17:37 -1280.858455 0.0000 BFGS: 129 21:17:40 -1280.858448 0.0000 BFGS: 130 21:17:41 -1280.858455 0.0000 BFGS: 131 21:17:43 -1280.858451 0.0000 BFGS: 132 21:17:45 -1280.858724 0.0000 BFGS: 133 21:17:51 -1280.858458 0.0000 BFGS: 134 21:17:53 -1280.858724 0.0000 BFGS: 135 21:17:55 -1280.858725 0.0000 BFGS: 136 21:17:57 -1280.858462 0.0000 BFGS: 137 21:18:01 -1280.858448 0.0000 BFGS: 138 21:18:03 -1280.858953 0.0001 BFGS: 139 21:18:06 -1280.858462 0.0000 BFGS: 140 21:18:08 -1280.858448 0.0000 BFGS: 141 21:18:10 -1280.858722 0.0000 BFGS: 142 21:18:13 -1280.858960 0.0001 BFGS: 143 21:18:16 -1280.858961 0.0001 BFGS: 144 21:18:18 -1280.858463 0.0000 BFGS: 145 21:18:21 -1280.858449 0.0000 BFGS: 146 21:18:23 -1280.858455 0.0000 BFGS: 147 21:18:24 -1280.858448 0.0000 BFGS: 148 21:18:25 -1280.858954 0.0001 BFGS: 149 21:18:26 -1280.858462 0.0000 BFGS: 150 21:18:29 -1280.858449 0.0000 BFGS: 151 21:18:33 -1280.858722 0.0000 BFGS: 152 21:18:36 -1280.858733 0.0000 BFGS: 153 21:18:39 -1280.858462 0.0000 BFGS: 154 21:18:41 -1280.858949 0.0001 BFGS: 155 21:18:43 -1280.858730 0.0000 BFGS: 156 21:18:44 -1280.858465 0.0000 BFGS: 157 21:18:46 -1280.858460 0.0000 BFGS: 158 21:18:48 -1280.858451 0.0000 BFGS: 159 21:18:49 -1280.858954 0.0001 BFGS: 160 21:18:51 -1280.858729 0.0000 BFGS: 161 21:18:52 -1280.858962 0.0001 BFGS: 162 21:18:53 -1280.858732 0.0000 BFGS: 163 21:18:56 -1280.858466 0.0000 BFGS: 164 21:18:58 -1280.858451 0.0000 BFGS: 165 21:18:59 -1280.858961 0.0001 BFGS: 166 21:19:03 -1280.858466 0.0000 BFGS: 167 21:19:04 -1280.858460 0.0000 BFGS: 168 21:19:06 -1280.858950 0.0001 BFGS: 169 21:19:09 -1280.858466 0.0000 BFGS: 170 21:19:09 -1280.858469 0.0000 BFGS: 171 21:19:10 -1280.858458 0.0000 BFGS: 172 21:19:12 -1280.858956 0.0001 BFGS: 173 21:19:15 -1280.858965 0.0001 BFGS: 174 21:19:16 -1280.858469 0.0000 BFGS: 175 21:19:18 -1280.858958 0.0001 BFGS: 176 21:19:19 -1280.858968 0.0001 BFGS: 177 21:19:20 -1280.858469 0.0000 BFGS: 178 21:19:21 -1280.858728 0.0000 BFGS: 179 21:19:23 -1280.858472 0.0000 BFGS: 180 21:19:25 -1280.858461 0.0000 BFGS: 181 21:19:26 -1280.858461 0.0000 BFGS: 182 21:19:29 -1280.858460 0.0000 BFGS: 183 21:19:30 -1280.858725 0.0000 BFGS: 184 21:19:32 -1280.858470 0.0000 BFGS: 185 21:19:34 -1280.858958 0.0001 BFGS: 186 21:19:34 -1280.858471 0.0000 BFGS: 187 21:19:35 -1280.858462 0.0000 BFGS: 188 21:19:36 -1280.858460 0.0000 BFGS: 189 21:19:37 -1280.858725 0.0000 BFGS: 190 21:19:38 -1280.858739 0.0000 BFGS: 191 21:19:39 -1280.858467 0.0000 BFGS: 192 21:19:40 -1280.858469 0.0000 BFGS: 193 21:19:41 -1280.858460 0.0000 BFGS: 194 21:19:42 -1280.858460 0.0000 BFGS: 195 21:19:43 -1280.858460 0.0000 BFGS: 196 21:19:44 -1280.858460 0.0000 BFGS: 197 21:19:46 -1280.858459 0.0000 BFGS: 198 21:19:48 -1280.858459 0.0000 BFGS: 199 21:19:50 -1280.858728 0.0000 BFGS: 200 21:19:52 -1280.858461 0.0000 BFGS: 201 21:19:54 -1280.858459 0.0000 BFGS: 202 21:19:56 -1280.858460 0.0000 BFGS: 203 21:19:57 -1280.858459 0.0000 BFGS: 204 21:19:58 -1280.858957 0.0001 BFGS: 205 21:20:00 -1280.858468 0.0000 BFGS: 206 21:20:02 -1280.858460 0.0000 BFGS: 207 21:20:05 -1280.858459 0.0000 BFGS: 208 21:20:08 -1280.858725 0.0000 BFGS: 209 21:20:10 -1280.858971 0.0001 BFGS: 210 21:20:12 -1280.858473 0.0000 BFGS: 211 21:20:14 -1280.858465 0.0000 BFGS: 212 21:20:15 -1280.858462 0.0000 BFGS: 213 21:20:17 -1280.858726 0.0000 BFGS: 214 21:20:18 -1280.858473 0.0000 BFGS: 215 21:20:19 -1280.858464 0.0000 BFGS: 216 21:20:22 -1280.858462 0.0000 BFGS: 217 21:20:24 -1280.858461 0.0000 BFGS: 218 21:20:25 -1280.858726 0.0000 BFGS: 219 21:20:28 -1280.858740 0.0000 BFGS: 220 21:20:31 -1280.858468 0.0000 BFGS: 221 21:20:32 -1280.858972 0.0001 BFGS: 222 21:20:34 -1280.858474 0.0000 BFGS: 223 21:20:35 -1280.858465 0.0000 BFGS: 224 21:20:37 -1280.858465 0.0000 BFGS: 225 21:20:39 -1280.858463 0.0000 BFGS: 226 21:20:40 -1280.858470 0.0000 BFGS: 227 21:20:42 -1280.858732 0.0000 BFGS: 228 21:20:43 -1280.858964 0.0001 BFGS: 229 21:20:44 -1280.858741 0.0000 BFGS: 230 21:20:44 -1280.858475 0.0000 BFGS: 231 21:20:47 -1280.858966 0.0001 BFGS: 232 21:20:49 -1280.858475 0.0000 BFGS: 233 21:20:52 -1280.858474 0.0000 BFGS: 234 21:20:54 -1280.858466 0.0000 BFGS: 235 21:20:57 -1280.858963 0.0001 BFGS: 236 21:20:58 -1280.858973 0.0001 BFGS: 237 21:21:00 -1280.858475 0.0000 BFGS: 238 21:21:04 -1280.858468 0.0000 BFGS: 239 21:21:05 -1280.858474 0.0000 BFGS: 240 21:21:07 -1280.858472 0.0000 BFGS: 241 21:21:08 -1280.858972 0.0001 BFGS: 242 21:21:10 -1280.858748 0.0000 BFGS: 243 21:21:12 -1280.858478 0.0000 BFGS: 244 21:21:13 -1280.858742 0.0000 BFGS: 245 21:21:14 -1280.858745 0.0000 BFGS: 246 21:21:15 -1280.858751 0.0000 BFGS: 247 21:21:16 -1280.858479 0.0000 BFGS: 248 21:21:16 -1280.858483 0.0000 BFGS: 249 21:21:17 -1280.858478 0.0000 BFGS: 250 21:21:18 -1280.858477 0.0000 BFGS: 251 21:21:19 -1280.858476 0.0000 BFGS: 252 21:21:20 -1280.858475 0.0000 BFGS: 253 21:21:21 -1280.858976 0.0001 BFGS: 254 21:21:22 -1280.858751 0.0000 BFGS: 255 21:21:24 -1280.858977 0.0001 BFGS: 256 21:21:25 -1280.858750 0.0000 BFGS: 257 21:21:26 -1280.858746 0.0000 BFGS: 258 21:21:27 -1280.858752 0.0000 BFGS: 259 21:21:28 -1280.858760 0.0000 BFGS: 260 21:21:29 -1280.858466 0.0000 BFGS: 261 21:21:30 -1280.858975 0.0001 BFGS: 262 21:21:31 -1280.858472 0.0000 BFGS: 263 21:21:31 -1280.858470 0.0000 BFGS: 264 21:21:33 -1280.858746 0.0000 BFGS: 265 21:21:34 -1280.858730 0.0000 BFGS: 266 21:21:35 -1280.858479 0.0000 BFGS: 267 21:21:37 -1280.858471 0.0000 BFGS: 268 21:21:38 -1280.858480 0.0000 BFGS: 269 21:21:39 -1280.858463 0.0000 BFGS: 270 21:21:40 -1280.858737 0.0000 BFGS: 271 21:21:41 -1280.858470 0.0000 BFGS: 272 21:21:42 -1280.858478 0.0000 BFGS: 273 21:21:43 -1280.858463 0.0000 BFGS: 274 21:21:45 -1280.858737 0.0000 BFGS: 275 21:21:48 -1280.858464 0.0000 BFGS: 276 21:21:50 -1280.858978 0.0001 BFGS: 277 21:21:53 -1280.858471 0.0000 BFGS: 278 21:21:55 -1280.858480 0.0000 BFGS: 279 21:21:56 -1280.858463 0.0000 BFGS: 280 21:21:59 -1280.858970 0.0001 BFGS: 281 21:22:01 -1280.858474 0.0000 BFGS: 282 21:22:01 -1280.858491 0.0000 BFGS: 283 21:22:03 -1280.858467 0.0000 BFGS: 284 21:22:04 -1280.858470 0.0000 BFGS: 285 21:22:04 -1280.858470 0.0000 BFGS: 286 21:22:05 -1280.858470 0.0000 BFGS: 287 21:22:06 -1280.858464 0.0000 BFGS: 288 21:22:08 -1280.858735 0.0000 BFGS: 289 21:22:09 -1280.858471 0.0000 BFGS: 290 21:22:11 -1280.858968 0.0001 BFGS: 291 21:22:12 -1280.858735 0.0000 BFGS: 292 21:22:14 -1280.858473 0.0000 BFGS: 293 21:22:15 -1280.858964 0.0001 BFGS: 294 21:22:18 -1280.858969 0.0001 BFGS: 295 21:22:20 -1280.858465 0.0000 BFGS: 296 21:22:23 -1280.858969 0.0001 BFGS: 297 21:22:26 -1280.858466 0.0000 BFGS: 298 21:22:29 -1280.858471 0.0000 BFGS: 299 21:22:31 -1280.858732 0.0000 BFGS: 300 21:22:32 -1280.858971 0.0001 BFGS: 301 21:22:33 -1280.858473 0.0000 BFGS: 302 21:22:36 -1280.858473 0.0000 BFGS: 303 21:22:37 -1280.858466 0.0000 BFGS: 304 21:22:38 -1280.858472 0.0000 BFGS: 305 21:22:39 -1280.858471 0.0000 BFGS: 306 21:22:39 -1280.858472 0.0000 BFGS: 307 21:22:40 -1280.858464 0.0000 BFGS: 308 21:22:41 -1280.858471 0.0000 BFGS: 309 21:22:42 -1280.858740 0.0000 BFGS: 310 21:22:42 -1280.858473 0.0000 BFGS: 311 21:22:44 -1280.858472 0.0000 BFGS: 312 21:22:44 -1280.858471 0.0000 BFGS: 313 21:22:46 -1280.858737 0.0000 BFGS: 314 21:22:48 -1280.858474 0.0000 BFGS: 315 21:22:49 -1280.858473 0.0000 BFGS: 316 21:22:51 -1280.858464 0.0000 BFGS: 317 21:22:52 -1280.858472 0.0000 BFGS: 318 21:22:52 -1280.858737 0.0000 BFGS: 319 21:22:54 -1280.858740 0.0000 BFGS: 320 21:22:56 -1280.858474 0.0000 BFGS: 321 21:22:57 -1280.858473 0.0000 BFGS: 322 21:22:57 -1280.858740 0.0000 BFGS: 323 21:22:58 -1280.858474 0.0000 BFGS: 324 21:23:00 -1280.858474 0.0000 BFGS: 325 21:23:02 -1280.858473 0.0000 BFGS: 326 21:23:04 -1280.858739 0.0000 BFGS: 327 21:23:06 -1280.858474 0.0000 BFGS: 328 21:23:07 -1280.858473 0.0000 BFGS: 329 21:23:09 -1280.858473 0.0000 BFGS: 330 21:23:10 -1280.858471 0.0000 BFGS: 331 21:23:11 -1280.858971 0.0001 BFGS: 332 21:23:12 -1280.858972 0.0001 BFGS: 333 21:23:17 -1280.858474 0.0000 BFGS: 334 21:23:19 -1280.858474 0.0000 BFGS: 335 21:23:21 -1280.858474 0.0000 BFGS: 336 21:23:23 -1280.858473 0.0000 BFGS: 337 21:23:27 -1280.858473 0.0000 BFGS: 338 21:23:31 -1280.858737 0.0000 BFGS: 339 21:23:34 -1280.858474 0.0000 BFGS: 340 21:23:36 -1280.858973 0.0001 BFGS: 341 21:23:37 -1280.858741 0.0000 BFGS: 342 21:23:38 -1280.858972 0.0001 BFGS: 343 21:23:39 -1280.858973 0.0001 BFGS: 344 21:23:39 -1280.858474 0.0000 BFGS: 345 21:23:42 -1280.858474 0.0000 BFGS: 346 21:23:43 -1280.858474 0.0000 BFGS: 347 21:23:43 -1280.858473 0.0000 BFGS: 348 21:23:45 -1280.858738 0.0000 BFGS: 349 21:23:48 -1280.858973 0.0001 BFGS: 350 21:23:50 -1280.858741 0.0000 BFGS: 351 21:23:51 -1280.858987 0.0001 BFGS: 352 21:23:51 -1280.858473 0.0000 BFGS: 353 21:23:53 -1280.858488 0.0000 BFGS: 354 21:23:55 -1280.858472 0.0000 BFGS: 355 21:23:58 -1280.858474 0.0000 BFGS: 356 21:23:59 -1280.858739 0.0000 BFGS: 357 21:24:01 -1280.858487 0.0000 BFGS: 358 21:24:03 -1280.858738 0.0000 BFGS: 359 21:24:06 -1280.858488 0.0000 BFGS: 360 21:24:09 -1280.858472 0.0000 BFGS: 361 21:24:11 -1280.858473 0.0000 BFGS: 362 21:24:13 -1280.858472 0.0000 BFGS: 363 21:24:15 -1280.858970 0.0001 BFGS: 364 21:24:17 -1280.858473 0.0000 BFGS: 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-1280.858487 0.0000 BFGS: 9882 22:44:38 -1280.858959 0.0001 BFGS: 9883 22:44:38 -1280.858487 0.0000 BFGS: 9884 22:44:38 -1280.858462 0.0000 BFGS: 9885 22:44:38 -1280.858487 0.0000 BFGS: 9886 22:44:38 -1280.858456 0.0000 BFGS: 9887 22:44:38 -1280.858757 0.0000 BFGS: 9888 22:44:38 -1280.858961 0.0001 BFGS: 9889 22:44:38 -1280.858754 0.0000 BFGS: 9890 22:44:38 -1280.858962 0.0001 BFGS: 9891 22:44:38 -1280.858488 0.0000 BFGS: 9892 22:44:38 -1280.858463 0.0000 BFGS: 9893 22:44:38 -1280.858986 0.0001 BFGS: 9894 22:44:38 -1280.858462 0.0000 BFGS: 9895 22:44:38 -1280.858487 0.0000 BFGS: 9896 22:44:39 -1280.858723 0.0000 BFGS: 9897 22:44:39 -1280.858488 0.0000 BFGS: 9898 22:44:39 -1280.858464 0.0000 BFGS: 9899 22:44:39 -1280.858488 0.0000 BFGS: 9900 22:44:39 -1280.858456 0.0000 BFGS: 9901 22:44:39 -1280.858758 0.0000 BFGS: 9902 22:44:39 -1280.858463 0.0000 BFGS: 9903 22:44:39 -1280.858987 0.0001 BFGS: 9904 22:44:39 -1280.858464 0.0000 BFGS: 9905 22:44:39 -1280.858488 0.0000 BFGS: 9906 22:44:39 -1280.858472 0.0000 BFGS: 9907 22:44:39 -1280.858757 0.0000 BFGS: 9908 22:44:39 -1280.858464 0.0000 BFGS: 9909 22:44:39 -1280.858755 0.0000 BFGS: 9910 22:44:39 -1280.858962 0.0001 BFGS: 9911 22:44:39 -1280.858484 0.0000 BFGS: 9912 22:44:39 -1280.858480 0.0000 BFGS: 9913 22:44:39 -1280.858488 0.0000 BFGS: 9914 22:44:39 -1280.858961 0.0001 BFGS: 9915 22:44:39 -1280.858749 0.0000 BFGS: 9916 22:44:39 -1280.858748 0.0000 BFGS: 9917 22:44:39 -1280.858485 0.0000 BFGS: 9918 22:44:39 -1280.858480 0.0000 BFGS: 9919 22:44:40 -1280.858483 0.0000 BFGS: 9920 22:44:40 -1280.858474 0.0000 BFGS: 9921 22:44:40 -1280.858986 0.0001 BFGS: 9922 22:44:40 -1280.858747 0.0000 BFGS: 9923 22:44:40 -1280.858484 0.0000 BFGS: 9924 22:44:40 -1280.858481 0.0000 BFGS: 9925 22:44:40 -1280.858755 0.0000 BFGS: 9926 22:44:40 -1280.858480 0.0000 BFGS: 9927 22:44:40 -1280.858488 0.0000 BFGS: 9928 22:44:40 -1280.858480 0.0000 BFGS: 9929 22:44:40 -1280.858492 0.0000 BFGS: 9930 22:44:40 -1280.858473 0.0000 BFGS: 9931 22:44:40 -1280.858758 0.0000 BFGS: 9932 22:44:40 -1280.858979 0.0001 BFGS: 9933 22:44:40 -1280.858751 0.0000 BFGS: 9934 22:44:40 -1280.858980 0.0001 BFGS: 9935 22:44:40 -1280.858492 0.0000 BFGS: 9936 22:44:40 -1280.858755 0.0000 BFGS: 9937 22:44:40 -1280.858480 0.0000 BFGS: 9938 22:44:41 -1280.858484 0.0000 BFGS: 9939 22:44:41 -1280.858481 0.0000 BFGS: 9940 22:44:41 -1280.858488 0.0000 BFGS: 9941 22:44:41 -1280.858973 0.0001 BFGS: 9942 22:44:41 -1280.858755 0.0000 BFGS: 9943 22:44:41 -1280.858481 0.0000 BFGS: 9944 22:44:41 -1280.858489 0.0000 BFGS: 9945 22:44:41 -1280.858481 0.0000 BFGS: 9946 22:44:41 -1280.858492 0.0000 BFGS: 9947 22:44:41 -1280.858474 0.0000 BFGS: 9948 22:44:41 -1280.858492 0.0000 BFGS: 9949 22:44:41 -1280.858477 0.0000 BFGS: 9950 22:44:41 -1280.858758 0.0000 BFGS: 9951 22:44:41 -1280.858747 0.0000 BFGS: 9952 22:44:41 -1280.858484 0.0000 BFGS: 9953 22:44:41 -1280.858481 0.0000 BFGS: 9954 22:44:41 -1280.858986 0.0001 BFGS: 9955 22:44:42 -1280.858481 0.0000 BFGS: 9956 22:44:42 -1280.858754 0.0000 BFGS: 9957 22:44:42 -1280.858482 0.0000 BFGS: 9958 22:44:42 -1280.858755 0.0000 BFGS: 9959 22:44:42 -1280.858748 0.0000 BFGS: 9960 22:44:42 -1280.858487 0.0000 BFGS: 9961 22:44:42 -1280.858981 0.0001 BFGS: 9962 22:44:42 -1280.858486 0.0000 BFGS: 9963 22:44:42 -1280.858482 0.0000 BFGS: 9964 22:44:42 -1280.858484 0.0000 BFGS: 9965 22:44:42 -1280.858476 0.0000 BFGS: 9966 22:44:42 -1280.858492 0.0000 BFGS: 9967 22:44:42 -1280.858475 0.0000 BFGS: 9968 22:44:42 -1280.858492 0.0000 BFGS: 9969 22:44:42 -1280.858477 0.0000 BFGS: 9970 22:44:42 -1280.858991 0.0001 BFGS: 9971 22:44:42 -1280.858747 0.0000 BFGS: 9972 22:44:42 -1280.858484 0.0000 BFGS: 9973 22:44:43 -1280.858482 0.0000 BFGS: 9974 22:44:43 -1280.858487 0.0000 BFGS: 9975 22:44:43 -1280.858742 0.0000 BFGS: 9976 22:44:43 -1280.858489 0.0000 BFGS: 9977 22:44:43 -1280.858481 0.0000 BFGS: 9978 22:44:43 -1280.858759 0.0000 BFGS: 9979 22:44:43 -1280.858482 0.0000 BFGS: 9980 22:44:43 -1280.858488 0.0000 BFGS: 9981 22:44:43 -1280.858475 0.0000 BFGS: 9982 22:44:43 -1280.858492 0.0000 BFGS: 9983 22:44:43 -1280.858976 0.0001 BFGS: 9984 22:44:43 -1280.858488 0.0000 BFGS: 9985 22:44:43 -1280.858748 0.0000 BFGS: 9986 22:44:43 -1280.858484 0.0000 BFGS: 9987 22:44:44 -1280.858482 0.0000 BFGS: 9988 22:44:44 -1280.858986 0.0001 BFGS: 9989 22:44:44 -1280.858748 0.0000 BFGS: 9990 22:44:44 -1280.858485 0.0000 BFGS: 9991 22:44:44 -1280.858748 0.0000 BFGS: 9992 22:44:44 -1280.858486 0.0000 BFGS: 9993 22:44:44 -1280.858981 0.0001 BFGS: 9994 22:44:44 -1280.858985 0.0001 BFGS: 9995 22:44:44 -1280.858483 0.0000 BFGS: 9996 22:44:44 -1280.858752 0.0000 BFGS: 9997 22:44:44 -1280.858495 0.0000 BFGS: 9998 22:44:44 -1280.858482 0.0000 BFGS: 9999 22:44:44 -1280.858483 0.0000 BFGS: 10000 22:44:44 -1280.858975 0.0001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.740027714698445e-05 eV/Angstrom Maximum stress component: 4.660378658931574e-06 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.75000000e-01 0.00000000e+00 2.50000000e-01] [1.25000000e-01 9.11296504e-32 7.50000000e-01] [6.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 3.75000000e-01 7.33637649e-17] [7.50000000e-01 1.25000000e-01 7.33637649e-17] [2.50000000e-01 6.25000000e-01 5.00000000e-01] [7.50000000e-01 8.75000000e-01 5.00000000e-01] [8.71566329e-33 2.50000000e-01 3.75000000e-01] [0.00000000e+00 7.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 8.75000000e-01] [2.30727810e-01 2.30727810e-01 2.30727810e-01] [2.69272190e-01 7.69272190e-01 7.30727810e-01] [7.69272190e-01 7.30727810e-01 2.69272190e-01] [7.30727810e-01 2.69272190e-01 7.69272190e-01] [4.80727810e-01 4.80727810e-01 4.80727810e-01] [1.92721902e-02 5.19272190e-01 9.80727810e-01] [9.80727810e-01 1.92721902e-02 5.19272190e-01] [5.19272190e-01 9.80727810e-01 1.92721902e-02] [7.30727810e-01 7.30727810e-01 7.30727810e-01] [7.69272190e-01 2.69272190e-01 2.30727810e-01] [2.69272190e-01 2.30727810e-01 7.69272190e-01] [2.30727810e-01 7.69272190e-01 2.69272190e-01] [9.80727810e-01 9.80727810e-01 9.80727810e-01] [5.19272190e-01 1.92721902e-02 4.80727810e-01] [4.80727810e-01 5.19272190e-01 1.92721902e-02] [1.92721902e-02 4.80727810e-01 5.19272190e-01] [1.12139756e-01 0.00000000e+00 2.50000000e-01] [3.87860244e-01 0.00000000e+00 7.50000000e-01] [8.87860244e-01 5.00000000e-01 2.50000000e-01] [6.12139756e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 1.12139756e-01 7.33637649e-17] [7.50000000e-01 3.87860244e-01 7.33637649e-17] [2.50000000e-01 8.87860244e-01 5.00000000e-01] [7.50000000e-01 6.12139756e-01 5.00000000e-01] [7.23681387e-32 2.50000000e-01 1.12139756e-01] [0.00000000e+00 7.50000000e-01 3.87860244e-01] [5.00000000e-01 2.50000000e-01 8.87860244e-01] [5.00000000e-01 7.50000000e-01 6.12139756e-01] [2.50000000e-01 3.62139756e-01 5.00000000e-01] [2.50000000e-01 6.37860244e-01 7.33637649e-17] [7.50000000e-01 1.37860244e-01 5.00000000e-01] [7.50000000e-01 8.62139756e-01 7.33637649e-17] [3.62139756e-01 5.00000000e-01 2.50000000e-01] [6.37860244e-01 0.00000000e+00 2.50000000e-01] [1.37860244e-01 5.00000000e-01 7.50000000e-01] [8.62139756e-01 2.51749684e-31 7.50000000e-01] [5.00000000e-01 2.50000000e-01 3.62139756e-01] [0.00000000e+00 2.50000000e-01 6.37860244e-01] [5.00000000e-01 7.50000000e-01 1.37860244e-01] [9.21103730e-32 7.50000000e-01 8.62139756e-01] [3.11871183e-01 3.11871183e-01 3.11871183e-01] [1.88128817e-01 6.88128817e-01 8.11871183e-01] [6.88128817e-01 8.11871183e-01 1.88128817e-01] [8.11871183e-01 1.88128817e-01 6.88128817e-01] [5.61871183e-01 5.61871183e-01 5.61871183e-01] [9.38128817e-01 4.38128817e-01 6.18711827e-02] [6.18711827e-02 9.38128817e-01 4.38128817e-01] [4.38128817e-01 6.18711827e-02 9.38128817e-01] [8.11871183e-01 8.11871183e-01 8.11871183e-01] [6.88128817e-01 1.88128817e-01 3.11871183e-01] [1.88128817e-01 3.11871183e-01 6.88128817e-01] [3.11871183e-01 6.88128817e-01 1.88128817e-01] [6.18711827e-02 6.18711827e-02 6.18711827e-02] [4.38128817e-01 9.38128817e-01 5.61871183e-01] [5.61871183e-01 4.38128817e-01 9.38128817e-01] [9.38128817e-01 5.61871183e-01 4.38128817e-01] [3.96875649e-01 7.99676168e-01 7.90245493e-01] [1.03124351e-01 2.00323832e-01 2.90245493e-01] [6.03124351e-01 2.99676168e-01 7.09754507e-01] [8.96875649e-01 7.00323832e-01 2.09754507e-01] [7.90245493e-01 3.96875649e-01 7.99676168e-01] [2.90245493e-01 1.03124351e-01 2.00323832e-01] [7.09754507e-01 6.03124351e-01 2.99676168e-01] [2.09754507e-01 8.96875649e-01 7.00323832e-01] [7.99676168e-01 7.90245493e-01 3.96875649e-01] [2.00323832e-01 2.90245493e-01 1.03124351e-01] [2.99676168e-01 7.09754507e-01 6.03124351e-01] [7.00323832e-01 2.09754507e-01 8.96875649e-01] [4.96761677e-02 6.46875649e-01 4.02454928e-02] [4.50323832e-01 3.53124351e-01 5.40245493e-01] [5.49676168e-01 8.53124351e-01 9.59754507e-01] [9.50323832e-01 1.46875649e-01 4.59754507e-01] [6.46875649e-01 4.02454928e-02 4.96761677e-02] [3.53124351e-01 5.40245493e-01 4.50323832e-01] [8.53124351e-01 9.59754507e-01 5.49676168e-01] [1.46875649e-01 4.59754507e-01 9.50323832e-01] [4.02454928e-02 4.96761677e-02 6.46875649e-01] [5.40245493e-01 4.50323832e-01 3.53124351e-01] [9.59754507e-01 5.49676168e-01 8.53124351e-01] [4.59754507e-01 9.50323832e-01 1.46875649e-01] [8.96875649e-01 2.99676168e-01 2.90245493e-01] [6.03124351e-01 7.00323832e-01 7.90245493e-01] [1.03124351e-01 7.99676168e-01 2.09754507e-01] [3.96875649e-01 2.00323832e-01 7.09754507e-01] [2.90245493e-01 8.96875649e-01 2.99676168e-01] [7.90245493e-01 6.03124351e-01 7.00323832e-01] [2.09754507e-01 1.03124351e-01 7.99676168e-01] [7.09754507e-01 3.96875649e-01 2.00323832e-01] [2.99676168e-01 2.90245493e-01 8.96875649e-01] [7.00323832e-01 7.90245493e-01 6.03124351e-01] [7.99676168e-01 2.09754507e-01 1.03124351e-01] [2.00323832e-01 7.09754507e-01 3.96875649e-01] [5.49676168e-01 1.46875649e-01 5.40245493e-01] [9.50323832e-01 8.53124351e-01 4.02454928e-02] [4.96761677e-02 3.53124351e-01 4.59754507e-01] [4.50323832e-01 6.46875649e-01 9.59754507e-01] [1.46875649e-01 5.40245493e-01 5.49676168e-01] [8.53124351e-01 4.02454928e-02 9.50323832e-01] [3.53124351e-01 4.59754507e-01 4.96761677e-02] [6.46875649e-01 9.59754507e-01 4.50323832e-01] [5.40245493e-01 5.49676168e-01 1.46875649e-01] [4.02454928e-02 9.50323832e-01 8.53124351e-01] [4.59754507e-01 4.96761677e-02 3.53124351e-01] [9.59754507e-01 4.50323832e-01 6.46875649e-01]] cellpar = Cell([[11.96181861127393, 4.178835482002643e-31, -6.608687347266507e-32], [-1.0397345314746053e-32, 11.961818611273927, -5.539147268767987e-18], [-1.877292265374033e-31, -5.53914726876794e-18, 11.96181861127393]]) forces = [[ 2.63855585e-22 7.33100037e-41 -1.58313351e-22] [ 2.11660348e-53 4.22168936e-22 -1.37204904e-21] [-2.63855585e-23 -2.11084468e-21 9.77466716e-40] [-1.84698910e-22 -1.26650681e-21 -8.97108990e-22] [-5.27711155e-23 7.91566756e-23 -2.11084468e-22] [ 3.69397818e-22 2.63855585e-23 2.11084468e-22] [-1.26650681e-21 1.58313351e-22 -4.22168936e-22] [-1.31927793e-21 -3.69397819e-22 6.33253405e-22] [-2.11084468e-22 -5.27711170e-23 3.95783378e-23] [ 2.11084468e-22 3.69397819e-22 -1.31927793e-23] [-4.22168936e-22 -1.26650681e-21 1.18735013e-22] [ 6.33253405e-22 -1.31927793e-21 -4.08976157e-22] [ 8.73731187e-07 8.73731187e-07 8.73731187e-07] [-8.73731187e-07 -8.73731187e-07 8.73731187e-07] [-8.73731187e-07 8.73731187e-07 -8.73731187e-07] [ 8.73731187e-07 -8.73731187e-07 -8.73731187e-07] [ 8.73731187e-07 8.73731187e-07 8.73731187e-07] [-8.73731187e-07 -8.73731187e-07 8.73731187e-07] [ 8.73731187e-07 -8.73731187e-07 -8.73731187e-07] [-8.73731187e-07 8.73731187e-07 -8.73731187e-07] [ 8.73731187e-07 8.73731187e-07 8.73731187e-07] [-8.73731187e-07 -8.73731187e-07 8.73731187e-07] [-8.73731187e-07 8.73731187e-07 -8.73731187e-07] [ 8.73731187e-07 -8.73731187e-07 -8.73731187e-07] [ 8.73731187e-07 8.73731187e-07 8.73731187e-07] [-8.73731187e-07 -8.73731187e-07 8.73731187e-07] [ 8.73731187e-07 -8.73731187e-07 -8.73731187e-07] [-8.73731187e-07 8.73731187e-07 -8.73731187e-07] [ 1.50198157e-06 -1.47759128e-21 -5.27711170e-23] [-1.50198157e-06 8.44337873e-22 1.58313351e-22] [-1.50198157e-06 1.68867575e-21 -2.63855585e-22] [ 1.50198157e-06 5.22514716e-38 4.74940053e-22] [ 2.63855585e-23 1.50198157e-06 4.21473416e-22] [ 5.27711170e-23 -1.50198157e-06 2.11154020e-21] [-4.74940053e-22 -1.50198157e-06 -1.05472682e-21] [-1.84698910e-22 1.50198157e-06 -6.95521090e-25] [ 4.22168936e-22 2.56900374e-23 1.50198157e-06] [ 2.11084468e-21 5.34666381e-23 -1.50198157e-06] [-1.05542234e-21 -4.74244532e-22 -1.50198157e-06] [-2.35721547e-38 -1.85394431e-22 1.50198157e-06] [-5.01325612e-22 1.50198157e-06 -6.95520598e-25] [ 4.48554495e-22 -1.50198157e-06 5.28406692e-22] [-3.95783378e-22 -1.50198157e-06 1.06237755e-22] [-4.48554495e-22 1.50198157e-06 -2.11779988e-22] [ 1.50198157e-06 -5.27711170e-22 -2.11084468e-22] [-1.50198157e-06 1.05542234e-22 2.63855585e-22] [-1.50198157e-06 -3.16626702e-22 -6.33253405e-22] [ 1.50198157e-06 1.05542234e-22 -6.06867846e-22] [-2.35721547e-38 -5.02021133e-22 1.50198157e-06] [ 5.27711170e-22 4.49250016e-22 -1.50198157e-06] [ 1.05542234e-22 -3.95087857e-22 -1.50198157e-06] [-2.11084468e-22 -4.49250016e-22 1.50198157e-06] [ 5.39492915e-07 5.39492915e-07 5.39492915e-07] [-5.39492915e-07 -5.39492915e-07 5.39492915e-07] [-5.39492915e-07 5.39492915e-07 -5.39492915e-07] [ 5.39492915e-07 -5.39492915e-07 -5.39492915e-07] [ 5.39492915e-07 5.39492915e-07 5.39492915e-07] [-5.39492915e-07 -5.39492915e-07 5.39492915e-07] [ 5.39492915e-07 -5.39492915e-07 -5.39492915e-07] [-5.39492915e-07 5.39492915e-07 -5.39492915e-07] [ 5.39492915e-07 5.39492915e-07 5.39492915e-07] [-5.39492915e-07 -5.39492915e-07 5.39492915e-07] [-5.39492915e-07 5.39492915e-07 -5.39492915e-07] [ 5.39492915e-07 -5.39492915e-07 -5.39492915e-07] [ 5.39492915e-07 5.39492915e-07 5.39492915e-07] [-5.39492915e-07 -5.39492915e-07 5.39492915e-07] [ 5.39492915e-07 -5.39492915e-07 -5.39492915e-07] [-5.39492915e-07 5.39492915e-07 -5.39492915e-07] [-1.74002771e-05 5.34598079e-07 -6.82244913e-06] [ 1.74002771e-05 -5.34598079e-07 -6.82244913e-06] [ 1.74002771e-05 5.34598079e-07 6.82244913e-06] [-1.74002771e-05 -5.34598079e-07 6.82244913e-06] [-6.82244913e-06 -1.74002771e-05 5.34598079e-07] [-6.82244913e-06 1.74002771e-05 -5.34598079e-07] [ 6.82244913e-06 1.74002771e-05 5.34598079e-07] [ 6.82244913e-06 -1.74002771e-05 -5.34598079e-07] [ 5.34598079e-07 -6.82244913e-06 -1.74002771e-05] [-5.34598079e-07 -6.82244913e-06 1.74002771e-05] [ 5.34598079e-07 6.82244913e-06 1.74002771e-05] [-5.34598079e-07 6.82244913e-06 -1.74002771e-05] [ 5.34598079e-07 -1.74002771e-05 -6.82244913e-06] [-5.34598079e-07 1.74002771e-05 -6.82244913e-06] [ 5.34598079e-07 1.74002771e-05 6.82244913e-06] [-5.34598079e-07 -1.74002771e-05 6.82244913e-06] [-1.74002771e-05 -6.82244913e-06 5.34598079e-07] [ 1.74002771e-05 -6.82244913e-06 -5.34598079e-07] [ 1.74002771e-05 6.82244913e-06 5.34598079e-07] [-1.74002771e-05 6.82244913e-06 -5.34598079e-07] [-6.82244913e-06 5.34598079e-07 -1.74002771e-05] [-6.82244913e-06 -5.34598079e-07 1.74002771e-05] [ 6.82244913e-06 5.34598079e-07 1.74002771e-05] [ 6.82244913e-06 -5.34598079e-07 -1.74002771e-05] [-1.74002771e-05 5.34598079e-07 -6.82244913e-06] [ 1.74002771e-05 -5.34598079e-07 -6.82244913e-06] [ 1.74002771e-05 5.34598079e-07 6.82244913e-06] [-1.74002771e-05 -5.34598079e-07 6.82244913e-06] [-6.82244913e-06 -1.74002771e-05 5.34598079e-07] [-6.82244913e-06 1.74002771e-05 -5.34598079e-07] [ 6.82244913e-06 1.74002771e-05 5.34598079e-07] [ 6.82244913e-06 -1.74002771e-05 -5.34598079e-07] [ 5.34598079e-07 -6.82244913e-06 -1.74002771e-05] [-5.34598079e-07 -6.82244913e-06 1.74002771e-05] [ 5.34598079e-07 6.82244913e-06 1.74002771e-05] [-5.34598079e-07 6.82244913e-06 -1.74002771e-05] [ 5.34598079e-07 -1.74002771e-05 -6.82244913e-06] [-5.34598079e-07 1.74002771e-05 -6.82244913e-06] [ 5.34598079e-07 1.74002771e-05 6.82244913e-06] [-5.34598079e-07 -1.74002771e-05 6.82244913e-06] [-1.74002771e-05 -6.82244913e-06 5.34598079e-07] [ 1.74002771e-05 -6.82244913e-06 -5.34598079e-07] [ 1.74002771e-05 6.82244913e-06 5.34598079e-07] [-1.74002771e-05 6.82244913e-06 -5.34598079e-07] [-6.82244913e-06 5.34598079e-07 -1.74002771e-05] [-6.82244913e-06 -5.34598079e-07 1.74002771e-05] [ 6.82244913e-06 5.34598079e-07 1.74002771e-05] [ 6.82244913e-06 -5.34598079e-07 -1.74002771e-05]] stress = [-4.66037866e-06 -4.66037866e-06 -4.66037866e-06 6.87540929e-22 -2.56201112e-53 -3.83421716e-54] energy per atom = -11.04188771222569 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0