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 07:06:15 -1271.658823 2.991004 BFGS: 1 07:06:16 -1276.241874 1.926712 BFGS: 2 07:06:18 -1279.161561 0.647258 BFGS: 3 07:06:19 -1279.824981 0.405809 BFGS: 4 07:06:20 -1279.867472 0.399386 BFGS: 5 07:06:22 -1279.935563 0.386008 BFGS: 6 07:06:23 -1279.985023 0.372819 BFGS: 7 07:06:25 -1280.058165 0.345755 BFGS: 8 07:06:26 -1280.104186 0.327172 BFGS: 9 07:06:27 -1280.127146 0.315257 BFGS: 10 07:06:28 -1280.156022 0.304008 BFGS: 11 07:06:30 -1280.198000 0.291531 BFGS: 12 07:06:32 -1280.243501 0.320146 BFGS: 13 07:06:33 -1280.294815 0.337333 BFGS: 14 07:06:34 -1280.336587 0.330121 BFGS: 15 07:06:36 -1280.391018 0.307460 BFGS: 16 07:06:37 -1280.426564 0.276087 BFGS: 17 07:06:38 -1280.463522 0.240122 BFGS: 18 07:06:40 -1280.500896 0.220992 BFGS: 19 07:06:41 -1280.525529 0.209651 BFGS: 20 07:06:43 -1280.547813 0.197826 BFGS: 21 07:06:44 -1280.569811 0.185348 BFGS: 22 07:06:46 -1280.598302 0.172598 BFGS: 23 07:06:47 -1280.618171 0.159038 BFGS: 24 07:06:48 -1280.637437 0.144857 BFGS: 25 07:06:49 -1280.657290 0.138880 BFGS: 26 07:06:49 -1280.676611 0.142640 BFGS: 27 07:06:50 -1280.695876 0.141427 BFGS: 28 07:06:51 -1280.715665 0.134657 BFGS: 29 07:06:52 -1280.737491 0.121395 BFGS: 30 07:06:53 -1280.757573 0.123596 BFGS: 31 07:06:54 -1280.778400 0.138114 BFGS: 32 07:06:55 -1280.800261 0.144631 BFGS: 33 07:06:56 -1280.816422 0.130182 BFGS: 34 07:06:57 -1280.832854 0.091930 BFGS: 35 07:06:58 -1280.845331 0.067441 BFGS: 36 07:06:59 -1280.852785 0.056676 BFGS: 37 07:07:00 -1280.856434 0.032068 BFGS: 38 07:07:00 -1280.858021 0.009804 BFGS: 39 07:07:01 -1280.858822 0.002132 BFGS: 40 07:07:02 -1280.858472 0.000549 BFGS: 41 07:07:03 -1280.858498 0.000076 BFGS: 42 07:07:04 -1280.858963 0.000095 BFGS: 43 07:07:05 -1280.858389 0.002554 BFGS: 44 07:07:05 -1280.858455 0.000041 BFGS: 45 07:07:06 -1280.858500 0.000014 BFGS: 46 07:07:07 -1280.858480 0.000005 BFGS: 47 07:07:08 -1280.858507 0.000003 BFGS: 48 07:07:09 -1280.858480 0.000003 BFGS: 49 07:07:10 -1280.858447 0.000006 BFGS: 50 07:07:11 -1280.858464 0.000003 BFGS: 51 07:07:12 -1280.858741 0.000048 BFGS: 52 07:07:13 -1280.858493 0.000003 BFGS: 53 07:07:14 -1280.858464 0.000002 BFGS: 54 07:07:15 -1280.858477 0.000001 BFGS: 55 07:07:15 -1280.858742 0.000048 BFGS: 56 07:07:16 -1280.858457 0.000001 BFGS: 57 07:07:17 -1280.858463 0.000001 BFGS: 58 07:07:18 -1280.858722 0.000047 BFGS: 59 07:07:19 -1280.858481 0.000002 BFGS: 60 07:07:19 -1280.858481 0.000002 BFGS: 61 07:07:19 -1280.858735 0.000047 BFGS: 62 07:07:20 -1280.858741 0.000046 BFGS: 63 07:07:20 -1280.858471 0.000085 BFGS: 64 07:07:20 -1280.858752 0.000041 BFGS: 65 07:07:20 -1280.858955 0.000076 BFGS: 66 07:07:21 -1280.858999 0.000069 BFGS: 67 07:07:22 -1280.858469 0.000057 BFGS: 68 07:07:23 -1280.858747 0.000021 BFGS: 69 07:07:24 -1280.858478 0.000028 BFGS: 70 07:07:25 -1280.858467 0.000026 BFGS: 71 07:07:27 -1280.858523 0.000027 BFGS: 72 07:07:28 -1280.858468 0.000026 BFGS: 73 07:07:31 -1280.858760 0.000027 BFGS: 74 07:07:32 -1280.858505 0.000024 BFGS: 75 07:07:34 -1280.858727 0.000026 BFGS: 76 07:07:35 -1280.858741 0.000025 BFGS: 77 07:07:36 -1280.858946 0.000051 BFGS: 78 07:07:37 -1280.858466 0.000056 BFGS: 79 07:07:38 -1280.858965 0.000041 BFGS: 80 07:07:38 -1280.858475 0.000050 BFGS: 81 07:07:39 -1280.858466 0.000047 BFGS: 82 07:07:40 -1280.858459 0.000027 BFGS: 83 07:07:41 -1280.858470 0.000023 BFGS: 84 07:07:41 -1280.858979 0.000086 BFGS: 85 07:07:42 -1280.858765 0.000040 BFGS: 86 07:07:43 -1280.858990 0.000066 BFGS: 87 07:07:44 -1280.857529 0.016790 BFGS: 88 07:07:45 -1280.858495 0.000049 BFGS: 89 07:07:45 -1280.858731 0.000037 BFGS: 90 07:07:46 -1280.858462 0.000021 BFGS: 91 07:07:47 -1280.858456 0.000017 BFGS: 92 07:07:48 -1280.858747 0.000037 BFGS: 93 07:07:49 -1280.858483 0.000015 BFGS: 94 07:07:49 -1280.858466 0.000014 BFGS: 95 07:07:50 -1280.858471 0.000014 BFGS: 96 07:07:51 -1280.858459 0.000014 BFGS: 97 07:07:52 -1280.858468 0.000015 BFGS: 98 07:07:53 -1280.858471 0.000012 BFGS: 99 07:07:54 -1280.858487 0.000009 BFGS: 100 07:07:54 -1280.858451 0.000003 BFGS: 101 07:07:55 -1280.858479 0.000001 BFGS: 102 07:07:56 -1280.858470 0.000000 BFGS: 103 07:07:56 -1280.858489 0.000000 BFGS: 104 07:07:57 -1280.858467 0.000000 BFGS: 105 07:07:58 -1280.858963 0.000086 BFGS: 106 07:07:59 -1280.858459 0.000069 BFGS: 107 07:08:00 -1280.858472 0.000033 BFGS: 108 07:08:01 -1280.858497 0.000016 BFGS: 109 07:08:01 -1280.858759 0.000045 BFGS: 110 07:08:02 -1280.858510 0.000006 BFGS: 111 07:08:03 -1280.858458 0.000006 BFGS: 112 07:08:04 -1280.858475 0.000005 BFGS: 113 07:08:05 -1280.858477 0.000009 BFGS: 114 07:08:05 -1280.858951 0.000085 BFGS: 115 07:08:06 -1280.858517 0.000030 BFGS: 116 07:08:07 -1280.858993 0.000083 BFGS: 117 07:08:08 -1280.858490 0.000021 BFGS: 118 07:08:08 -1280.858459 0.000005 BFGS: 119 07:08:09 -1280.858478 0.000003 BFGS: 120 07:08:10 -1280.858996 0.000082 BFGS: 121 07:08:11 -1280.858489 0.000004 BFGS: 122 07:08:12 -1280.858719 0.000045 BFGS: 123 07:08:13 -1280.858491 0.000003 BFGS: 124 07:08:14 -1280.858971 0.000082 BFGS: 125 07:08:16 -1280.858488 0.000003 BFGS: 126 07:08:17 -1280.858983 0.000082 BFGS: 127 07:08:18 -1280.858473 0.000003 BFGS: 128 07:08:19 -1280.858474 0.000003 BFGS: 129 07:08:20 -1280.858464 0.000003 BFGS: 130 07:08:22 -1280.858457 0.000003 BFGS: 131 07:08:24 -1280.858475 0.000003 BFGS: 132 07:08:27 -1280.858456 0.000003 BFGS: 133 07:08:28 -1280.858465 0.000003 BFGS: 134 07:08:29 -1280.858460 0.000003 BFGS: 135 07:08:30 -1280.858730 0.000045 BFGS: 136 07:08:30 -1280.858477 0.000003 BFGS: 137 07:08:31 -1280.858749 0.000045 BFGS: 138 07:08:32 -1280.858740 0.000045 BFGS: 139 07:08:33 -1280.858477 0.000003 BFGS: 140 07:08:34 -1280.858455 0.000003 BFGS: 141 07:08:35 -1280.858476 0.000003 BFGS: 142 07:08:36 -1280.858724 0.000045 BFGS: 143 07:08:37 -1280.858467 0.000003 BFGS: 144 07:08:39 -1280.858975 0.000082 BFGS: 145 07:08:39 -1280.858732 0.000045 BFGS: 146 07:08:40 -1280.858475 0.000003 BFGS: 147 07:08:41 -1280.858457 0.000003 BFGS: 148 07:08:42 -1280.858458 0.000003 BFGS: 149 07:08:43 -1280.858960 0.000082 BFGS: 150 07:08:44 -1280.858483 0.000003 BFGS: 151 07:08:44 -1280.858738 0.000045 BFGS: 152 07:08:45 -1280.858740 0.000045 BFGS: 153 07:08:46 -1280.858736 0.000045 BFGS: 154 07:08:47 -1280.858456 0.000003 BFGS: 155 07:08:48 -1280.858466 0.000003 BFGS: 156 07:08:49 -1280.858734 0.000045 BFGS: 157 07:08:51 -1280.858967 0.000082 BFGS: 158 07:08:51 -1280.858482 0.000003 BFGS: 159 07:08:52 -1280.858466 0.000003 BFGS: 160 07:08:53 -1280.858477 0.000003 BFGS: 161 07:08:54 -1280.858472 0.000003 BFGS: 162 07:08:55 -1280.858471 0.000003 BFGS: 163 07:08:56 -1280.858475 0.000003 BFGS: 164 07:08:56 -1280.858732 0.000045 BFGS: 165 07:08:57 -1280.858475 0.000003 BFGS: 166 07:08:58 -1280.858486 0.000003 BFGS: 167 07:08:59 -1280.858473 0.000003 BFGS: 168 07:09:00 -1280.858989 0.000082 BFGS: 169 07:09:00 -1280.858487 0.000003 BFGS: 170 07:09:01 -1280.858977 0.000082 BFGS: 171 07:09:02 -1280.858478 0.000003 BFGS: 172 07:09:03 -1280.858476 0.000003 BFGS: 173 07:09:03 -1280.858481 0.000003 BFGS: 174 07:09:04 -1280.858474 0.000003 BFGS: 175 07:09:05 -1280.858482 0.000003 BFGS: 176 07:09:06 -1280.858480 0.000003 BFGS: 177 07:09:07 -1280.858479 0.000003 BFGS: 178 07:09:07 -1280.858493 0.000004 BFGS: 179 07:09:08 -1280.858476 0.000003 BFGS: 180 07:09:09 -1280.858480 0.000003 BFGS: 181 07:09:10 -1280.858982 0.000082 BFGS: 182 07:09:11 -1280.858742 0.000045 BFGS: 183 07:09:11 -1280.858482 0.000003 BFGS: 184 07:09:12 -1280.858742 0.000045 BFGS: 185 07:09:13 -1280.858483 0.000003 BFGS: 186 07:09:14 -1280.858481 0.000003 BFGS: 187 07:09:14 -1280.858499 0.000004 BFGS: 188 07:09:15 -1280.858481 0.000003 BFGS: 189 07:09:16 -1280.858986 0.000082 BFGS: 190 07:09:17 -1280.858474 0.000003 BFGS: 191 07:09:18 -1280.858975 0.000082 BFGS: 192 07:09:18 -1280.858476 0.000003 BFGS: 193 07:09:19 -1280.858484 0.000004 BFGS: 194 07:09:20 -1280.858477 0.000003 BFGS: 195 07:09:21 -1280.858750 0.000045 BFGS: 196 07:09:21 -1280.858483 0.000004 BFGS: 197 07:09:22 -1280.858489 0.000004 BFGS: 198 07:09:23 -1280.858477 0.000003 BFGS: 199 07:09:24 -1280.858757 0.000044 BFGS: 200 07:09:25 -1280.858483 0.000004 BFGS: 201 07:09:26 -1280.858498 0.000004 BFGS: 202 07:09:27 -1280.858478 0.000003 BFGS: 203 07:09:28 -1280.858491 0.000004 BFGS: 204 07:09:29 -1280.858477 0.000003 BFGS: 205 07:09:30 -1280.858989 0.000082 BFGS: 206 07:09:32 -1280.858478 0.000004 BFGS: 207 07:09:33 -1280.858491 0.000004 BFGS: 208 07:09:35 -1280.858746 0.000045 BFGS: 209 07:09:36 -1280.858763 0.000044 BFGS: 210 07:09:37 -1280.858478 0.000004 BFGS: 211 07:09:39 -1280.858991 0.000082 BFGS: 212 07:09:40 -1280.858480 0.000004 BFGS: 213 07:09:40 -1280.858759 0.000044 BFGS: 214 07:09:41 -1280.858983 0.000082 BFGS: 215 07:09:43 -1280.858480 0.000004 BFGS: 216 07:09:44 -1280.858494 0.000004 BFGS: 217 07:09:46 -1280.858993 0.000082 BFGS: 218 07:09:47 -1280.858480 0.000004 BFGS: 219 07:09:48 -1280.858760 0.000044 BFGS: 220 07:09:49 -1280.858768 0.000044 BFGS: 221 07:09:49 -1280.858481 0.000004 BFGS: 222 07:09:51 -1280.858495 0.000004 BFGS: 223 07:09:52 -1280.858496 0.000004 BFGS: 224 07:09:54 -1280.858748 0.000044 BFGS: 225 07:09:56 -1280.859002 0.000082 BFGS: 226 07:09:58 -1280.858491 0.000004 BFGS: 227 07:10:01 -1280.858511 0.000004 BFGS: 228 07:10:03 -1280.858766 0.000044 BFGS: 229 07:10:04 -1280.858519 0.000004 BFGS: 230 07:10:05 -1280.858755 0.000044 BFGS: 231 07:10:07 -1280.859000 0.000082 BFGS: 232 07:10:08 -1280.858987 0.000082 BFGS: 233 07:10:09 -1280.858458 0.000004 BFGS: 234 07:10:10 -1280.858473 0.000004 BFGS: 235 07:10:11 -1280.858463 0.000004 BFGS: 236 07:10:12 -1280.858476 0.000004 BFGS: 237 07:10:13 -1280.858957 0.000082 BFGS: 238 07:10:14 -1280.858965 0.000082 BFGS: 239 07:10:15 -1280.858463 0.000004 BFGS: 240 07:10:16 -1280.858475 0.000004 BFGS: 241 07:10:17 -1280.858465 0.000004 BFGS: 242 07:10:18 -1280.858971 0.000082 BFGS: 243 07:10:19 -1280.858962 0.000082 BFGS: 244 07:10:19 -1280.858737 0.000044 BFGS: 245 07:10:21 -1280.858982 0.000082 BFGS: 246 07:10:23 -1280.858966 0.000082 BFGS: 247 07:10:24 -1280.858466 0.000004 BFGS: 248 07:10:25 -1280.858479 0.000004 BFGS: 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-1280.858736 0.000044 BFGS: 274 07:10:47 -1280.858483 0.000004 BFGS: 275 07:10:47 -1280.858967 0.000082 BFGS: 276 07:10:47 -1280.858465 0.000004 BFGS: 277 07:10:47 -1280.858970 0.000082 BFGS: 278 07:10:48 -1280.858472 0.000004 BFGS: 279 07:10:48 -1280.858482 0.000004 BFGS: 280 07:10:49 -1280.858471 0.000004 BFGS: 281 07:10:50 -1280.858489 0.000004 BFGS: 282 07:10:51 -1280.858471 0.000004 BFGS: 283 07:10:52 -1280.858489 0.000004 BFGS: 284 07:10:53 -1280.858970 0.000082 BFGS: 285 07:10:54 -1280.858475 0.000004 BFGS: 286 07:10:55 -1280.858484 0.000004 BFGS: 287 07:10:56 -1280.858471 0.000004 BFGS: 288 07:10:57 -1280.858489 0.000004 BFGS: 289 07:10:58 -1280.858472 0.000004 BFGS: 290 07:11:00 -1280.858490 0.000004 BFGS: 291 07:11:01 -1280.858472 0.000004 BFGS: 292 07:11:02 -1280.858490 0.000004 BFGS: 293 07:11:03 -1280.858472 0.000004 BFGS: 294 07:11:04 -1280.858757 0.000044 BFGS: 295 07:11:05 -1280.858478 0.000004 BFGS: 296 07:11:06 -1280.858751 0.000044 BFGS: 297 07:11:07 -1280.858475 0.000004 BFGS: 298 07:11:08 -1280.858751 0.000044 BFGS: 299 07:11:08 -1280.858474 0.000004 BFGS: 300 07:11:09 -1280.858485 0.000004 BFGS: 301 07:11:10 -1280.858468 0.000004 BFGS: 302 07:11:11 -1280.858984 0.000081 BFGS: 303 07:11:12 -1280.858467 0.000004 BFGS: 304 07:11:13 -1280.858474 0.000004 BFGS: 305 07:11:13 -1280.858455 0.000004 BFGS: 306 07:11:14 -1280.858473 0.000004 BFGS: 307 07:11:17 -1280.858721 0.000044 BFGS: 308 07:11:18 -1280.858738 0.000044 BFGS: 309 07:11:18 -1280.858960 0.000082 BFGS: 310 07:11:20 -1280.858473 0.000004 BFGS: 311 07:11:21 -1280.858962 0.000082 BFGS: 312 07:11:21 -1280.858450 0.000004 BFGS: 313 07:11:22 -1280.858462 0.000004 BFGS: 314 07:11:23 -1280.858731 0.000044 BFGS: 315 07:11:24 -1280.858464 0.000004 BFGS: 316 07:11:26 -1280.858449 0.000004 BFGS: 317 07:11:26 -1280.858460 0.000004 BFGS: 318 07:11:27 -1280.858709 0.000044 BFGS: 319 07:11:28 -1280.858727 0.000044 BFGS: 320 07:11:29 -1280.858456 0.000004 BFGS: 321 07:11:30 -1280.858461 0.000004 BFGS: 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-1280.858744 0.000031 BFGS: 9744 09:18:35 -1280.858487 0.000017 BFGS: 9745 09:18:36 -1280.858478 0.000017 BFGS: 9746 09:18:37 -1280.858477 0.000017 BFGS: 9747 09:18:38 -1280.858475 0.000017 BFGS: 9748 09:18:38 -1280.858475 0.000017 BFGS: 9749 09:18:39 -1280.858741 0.000031 BFGS: 9750 09:18:39 -1280.858472 0.000017 BFGS: 9751 09:18:40 -1280.858475 0.000017 BFGS: 9752 09:18:41 -1280.858475 0.000017 BFGS: 9753 09:18:41 -1280.858974 0.000069 BFGS: 9754 09:18:42 -1280.858476 0.000017 BFGS: 9755 09:18:42 -1280.858475 0.000017 BFGS: 9756 09:18:43 -1280.858475 0.000017 BFGS: 9757 09:18:44 -1280.858476 0.000017 BFGS: 9758 09:18:44 -1280.858742 0.000031 BFGS: 9759 09:18:45 -1280.858742 0.000031 BFGS: 9760 09:18:45 -1280.858477 0.000017 BFGS: 9761 09:18:46 -1280.858475 0.000017 BFGS: 9762 09:18:46 -1280.858974 0.000069 BFGS: 9763 09:18:46 -1280.858743 0.000031 BFGS: 9764 09:18:47 -1280.858477 0.000017 BFGS: 9765 09:18:47 -1280.858743 0.000031 BFGS: 9766 09:18:48 -1280.858745 0.000031 BFGS: 9767 09:18:49 -1280.858744 0.000031 BFGS: 9768 09:18:49 -1280.858491 0.000017 BFGS: 9769 09:18:49 -1280.858977 0.000069 BFGS: 9770 09:18:49 -1280.858482 0.000017 BFGS: 9771 09:18:50 -1280.858482 0.000017 BFGS: 9772 09:18:50 -1280.858475 0.000017 BFGS: 9773 09:18:51 -1280.858474 0.000017 BFGS: 9774 09:18:52 -1280.858740 0.000031 BFGS: 9775 09:18:52 -1280.858744 0.000031 BFGS: 9776 09:18:53 -1280.858496 0.000017 BFGS: 9777 09:18:53 -1280.858478 0.000017 BFGS: 9778 09:18:54 -1280.858478 0.000017 BFGS: 9779 09:18:54 -1280.858744 0.000031 BFGS: 9780 09:18:54 -1280.858487 0.000017 BFGS: 9781 09:18:55 -1280.858745 0.000031 BFGS: 9782 09:18:55 -1280.858740 0.000031 BFGS: 9783 09:18:56 -1280.858495 0.000017 BFGS: 9784 09:18:56 -1280.858478 0.000017 BFGS: 9785 09:18:57 -1280.858478 0.000017 BFGS: 9786 09:18:57 -1280.858478 0.000017 BFGS: 9787 09:18:58 -1280.858976 0.000069 BFGS: 9788 09:18:58 -1280.858746 0.000031 BFGS: 9789 09:18:59 -1280.858490 0.000017 BFGS: 9790 09:18:59 -1280.858984 0.000068 BFGS: 9791 09:19:00 -1280.858985 0.000068 BFGS: 9792 09:19:00 -1280.858496 0.000017 BFGS: 9793 09:19:01 -1280.858750 0.000031 BFGS: 9794 09:19:01 -1280.858991 0.000068 BFGS: 9795 09:19:02 -1280.858492 0.000017 BFGS: 9796 09:19:03 -1280.858494 0.000017 BFGS: 9797 09:19:03 -1280.858494 0.000017 BFGS: 9798 09:19:04 -1280.858982 0.000068 BFGS: 9799 09:19:05 -1280.858495 0.000017 BFGS: 9800 09:19:05 -1280.858758 0.000031 BFGS: 9801 09:19:06 -1280.858496 0.000017 BFGS: 9802 09:19:07 -1280.858494 0.000017 BFGS: 9803 09:19:07 -1280.858758 0.000031 BFGS: 9804 09:19:08 -1280.858991 0.000068 BFGS: 9805 09:19:08 -1280.858492 0.000017 BFGS: 9806 09:19:09 -1280.858760 0.000031 BFGS: 9807 09:19:09 -1280.858499 0.000017 BFGS: 9808 09:19:09 -1280.858759 0.000031 BFGS: 9809 09:19:10 -1280.858482 0.000017 BFGS: 9810 09:19:11 -1280.858490 0.000017 BFGS: 9811 09:19:11 -1280.858991 0.000068 BFGS: 9812 09:19:12 -1280.858762 0.000031 BFGS: 9813 09:19:13 -1280.858497 0.000017 BFGS: 9814 09:19:13 -1280.858994 0.000068 BFGS: 9815 09:19:14 -1280.858497 0.000017 BFGS: 9816 09:19:15 -1280.858502 0.000017 BFGS: 9817 09:19:16 -1280.858496 0.000017 BFGS: 9818 09:19:17 -1280.858762 0.000031 BFGS: 9819 09:19:18 -1280.858761 0.000031 BFGS: 9820 09:19:18 -1280.858496 0.000017 BFGS: 9821 09:19:19 -1280.858763 0.000031 BFGS: 9822 09:19:20 -1280.858495 0.000017 BFGS: 9823 09:19:20 -1280.858995 0.000068 BFGS: 9824 09:19:21 -1280.858498 0.000017 BFGS: 9825 09:19:21 -1280.858767 0.000031 BFGS: 9826 09:19:21 -1280.858996 0.000068 BFGS: 9827 09:19:22 -1280.858500 0.000017 BFGS: 9828 09:19:23 -1280.858503 0.000017 BFGS: 9829 09:19:23 -1280.858495 0.000017 BFGS: 9830 09:19:24 -1280.858498 0.000017 BFGS: 9831 09:19:25 -1280.858495 0.000017 BFGS: 9832 09:19:26 -1280.858494 0.000017 BFGS: 9833 09:19:27 -1280.858500 0.000017 BFGS: 9834 09:19:27 -1280.858493 0.000017 BFGS: 9835 09:19:28 -1280.858493 0.000017 BFGS: 9836 09:19:28 -1280.858491 0.000017 BFGS: 9837 09:19:29 -1280.858491 0.000017 BFGS: 9838 09:19:30 -1280.858491 0.000017 BFGS: 9839 09:19:31 -1280.858498 0.000017 BFGS: 9840 09:19:32 -1280.859002 0.000068 BFGS: 9841 09:19:32 -1280.858496 0.000017 BFGS: 9842 09:19:33 -1280.858496 0.000017 BFGS: 9843 09:19:34 -1280.858499 0.000017 BFGS: 9844 09:19:35 -1280.858499 0.000017 BFGS: 9845 09:19:36 -1280.858991 0.000068 BFGS: 9846 09:19:37 -1280.858994 0.000068 BFGS: 9847 09:19:39 -1280.858496 0.000017 BFGS: 9848 09:19:39 -1280.858762 0.000031 BFGS: 9849 09:19:40 -1280.858499 0.000017 BFGS: 9850 09:19:41 -1280.858495 0.000017 BFGS: 9851 09:19:41 -1280.858495 0.000017 BFGS: 9852 09:19:42 -1280.858498 0.000017 BFGS: 9853 09:19:42 -1280.858503 0.000017 BFGS: 9854 09:19:43 -1280.858766 0.000031 BFGS: 9855 09:19:43 -1280.858484 0.000017 BFGS: 9856 09:19:44 -1280.858501 0.000017 BFGS: 9857 09:19:44 -1280.858493 0.000017 BFGS: 9858 09:19:45 -1280.858498 0.000017 BFGS: 9859 09:19:46 -1280.858492 0.000017 BFGS: 9860 09:19:46 -1280.858491 0.000017 BFGS: 9861 09:19:47 -1280.858983 0.000068 BFGS: 9862 09:19:48 -1280.858496 0.000017 BFGS: 9863 09:19:49 -1280.858495 0.000017 BFGS: 9864 09:19:49 -1280.858986 0.000068 BFGS: 9865 09:19:49 -1280.858998 0.000068 BFGS: 9866 09:19:50 -1280.858995 0.000068 BFGS: 9867 09:19:50 -1280.858763 0.000031 BFGS: 9868 09:19:51 -1280.858766 0.000031 BFGS: 9869 09:19:51 -1280.858501 0.000017 BFGS: 9870 09:19:52 -1280.858499 0.000017 BFGS: 9871 09:19:53 -1280.858496 0.000017 BFGS: 9872 09:19:53 -1280.858499 0.000017 BFGS: 9873 09:19:54 -1280.858498 0.000017 BFGS: 9874 09:19:54 -1280.858761 0.000031 BFGS: 9875 09:19:54 -1280.858490 0.000017 BFGS: 9876 09:19:54 -1280.858984 0.000068 BFGS: 9877 09:19:55 -1280.858499 0.000017 BFGS: 9878 09:19:55 -1280.858496 0.000017 BFGS: 9879 09:19:56 -1280.858501 0.000017 BFGS: 9880 09:19:56 -1280.858765 0.000031 BFGS: 9881 09:19:57 -1280.858506 0.000017 BFGS: 9882 09:19:57 -1280.858997 0.000068 BFGS: 9883 09:19:58 -1280.858497 0.000017 BFGS: 9884 09:19:58 -1280.858500 0.000017 BFGS: 9885 09:19:59 -1280.858496 0.000017 BFGS: 9886 09:20:00 -1280.858493 0.000017 BFGS: 9887 09:20:00 -1280.858496 0.000017 BFGS: 9888 09:20:00 -1280.858763 0.000031 BFGS: 9889 09:20:01 -1280.858489 0.000017 BFGS: 9890 09:20:01 -1280.858487 0.000017 BFGS: 9891 09:20:02 -1280.858755 0.000031 BFGS: 9892 09:20:02 -1280.858490 0.000017 BFGS: 9893 09:20:02 -1280.858491 0.000017 BFGS: 9894 09:20:03 -1280.858482 0.000017 BFGS: 9895 09:20:03 -1280.858482 0.000017 BFGS: 9896 09:20:03 -1280.858475 0.000017 BFGS: 9897 09:20:03 -1280.858486 0.000017 BFGS: 9898 09:20:04 -1280.858472 0.000017 BFGS: 9899 09:20:04 -1280.858479 0.000017 BFGS: 9900 09:20:05 -1280.858472 0.000017 BFGS: 9901 09:20:05 -1280.858485 0.000017 BFGS: 9902 09:20:06 -1280.858474 0.000017 BFGS: 9903 09:20:06 -1280.858474 0.000017 BFGS: 9904 09:20:07 -1280.858474 0.000017 BFGS: 9905 09:20:07 -1280.858968 0.000069 BFGS: 9906 09:20:07 -1280.858475 0.000017 BFGS: 9907 09:20:08 -1280.858474 0.000017 BFGS: 9908 09:20:08 -1280.858474 0.000017 BFGS: 9909 09:20:09 -1280.858470 0.000017 BFGS: 9910 09:20:09 -1280.858736 0.000031 BFGS: 9911 09:20:09 -1280.858471 0.000017 BFGS: 9912 09:20:10 -1280.858471 0.000017 BFGS: 9913 09:20:10 -1280.858468 0.000017 BFGS: 9914 09:20:11 -1280.858468 0.000017 BFGS: 9915 09:20:12 -1280.858467 0.000017 BFGS: 9916 09:20:12 -1280.858466 0.000017 BFGS: 9917 09:20:13 -1280.858467 0.000017 BFGS: 9918 09:20:14 -1280.858735 0.000031 BFGS: 9919 09:20:15 -1280.858735 0.000031 BFGS: 9920 09:20:16 -1280.858471 0.000017 BFGS: 9921 09:20:17 -1280.858735 0.000031 BFGS: 9922 09:20:17 -1280.858737 0.000031 BFGS: 9923 09:20:18 -1280.858742 0.000031 BFGS: 9924 09:20:19 -1280.858481 0.000017 BFGS: 9925 09:20:19 -1280.858969 0.000069 BFGS: 9926 09:20:20 -1280.858475 0.000017 BFGS: 9927 09:20:20 -1280.858470 0.000017 BFGS: 9928 09:20:21 -1280.858968 0.000069 BFGS: 9929 09:20:21 -1280.858475 0.000017 BFGS: 9930 09:20:22 -1280.858474 0.000017 BFGS: 9931 09:20:22 -1280.858470 0.000017 BFGS: 9932 09:20:23 -1280.858470 0.000017 BFGS: 9933 09:20:24 -1280.858471 0.000017 BFGS: 9934 09:20:24 -1280.858470 0.000017 BFGS: 9935 09:20:25 -1280.858469 0.000017 BFGS: 9936 09:20:25 -1280.858469 0.000017 BFGS: 9937 09:20:25 -1280.858469 0.000017 BFGS: 9938 09:20:26 -1280.858469 0.000017 BFGS: 9939 09:20:26 -1280.858468 0.000017 BFGS: 9940 09:20:27 -1280.858468 0.000017 BFGS: 9941 09:20:28 -1280.858735 0.000031 BFGS: 9942 09:20:28 -1280.858735 0.000031 BFGS: 9943 09:20:29 -1280.858468 0.000017 BFGS: 9944 09:20:30 -1280.858735 0.000031 BFGS: 9945 09:20:31 -1280.858967 0.000069 BFGS: 9946 09:20:31 -1280.858470 0.000017 BFGS: 9947 09:20:32 -1280.858470 0.000017 BFGS: 9948 09:20:33 -1280.858968 0.000069 BFGS: 9949 09:20:33 -1280.858739 0.000031 BFGS: 9950 09:20:34 -1280.858474 0.000017 BFGS: 9951 09:20:34 -1280.858472 0.000017 BFGS: 9952 09:20:35 -1280.858738 0.000031 BFGS: 9953 09:20:35 -1280.858972 0.000069 BFGS: 9954 09:20:36 -1280.858475 0.000017 BFGS: 9955 09:20:36 -1280.858973 0.000069 BFGS: 9956 09:20:36 -1280.858974 0.000068 BFGS: 9957 09:20:37 -1280.858747 0.000031 BFGS: 9958 09:20:38 -1280.858480 0.000017 BFGS: 9959 09:20:38 -1280.858480 0.000017 BFGS: 9960 09:20:39 -1280.858739 0.000031 BFGS: 9961 09:20:40 -1280.858985 0.000068 BFGS: 9962 09:20:40 -1280.858987 0.000068 BFGS: 9963 09:20:41 -1280.858489 0.000017 BFGS: 9964 09:20:42 -1280.858755 0.000031 BFGS: 9965 09:20:42 -1280.858490 0.000017 BFGS: 9966 09:20:44 -1280.858489 0.000017 BFGS: 9967 09:20:44 -1280.858481 0.000017 BFGS: 9968 09:20:45 -1280.858487 0.000017 BFGS: 9969 09:20:46 -1280.858740 0.000031 BFGS: 9970 09:20:47 -1280.858493 0.000017 BFGS: 9971 09:20:49 -1280.858481 0.000017 BFGS: 9972 09:20:50 -1280.858487 0.000017 BFGS: 9973 09:20:51 -1280.858473 0.000017 BFGS: 9974 09:20:51 -1280.858486 0.000017 BFGS: 9975 09:20:52 -1280.858472 0.000017 BFGS: 9976 09:20:53 -1280.858481 0.000017 BFGS: 9977 09:20:54 -1280.858473 0.000017 BFGS: 9978 09:20:54 -1280.858473 0.000017 BFGS: 9979 09:20:54 -1280.858473 0.000017 BFGS: 9980 09:20:55 -1280.858472 0.000017 BFGS: 9981 09:20:55 -1280.858472 0.000017 BFGS: 9982 09:20:56 -1280.858473 0.000017 BFGS: 9983 09:20:56 -1280.858469 0.000017 BFGS: 9984 09:20:57 -1280.858469 0.000017 BFGS: 9985 09:20:58 -1280.858967 0.000069 BFGS: 9986 09:20:58 -1280.858736 0.000031 BFGS: 9987 09:20:58 -1280.858472 0.000017 BFGS: 9988 09:20:59 -1280.858473 0.000017 BFGS: 9989 09:20:59 -1280.858473 0.000017 BFGS: 9990 09:20:59 -1280.858469 0.000017 BFGS: 9991 09:21:00 -1280.858469 0.000017 BFGS: 9992 09:21:00 -1280.858469 0.000017 BFGS: 9993 09:21:00 -1280.858733 0.000031 BFGS: 9994 09:21:01 -1280.858735 0.000031 BFGS: 9995 09:21:01 -1280.858971 0.000069 BFGS: 9996 09:21:02 -1280.858474 0.000017 BFGS: 9997 09:21:03 -1280.858474 0.000017 BFGS: 9998 09:21:03 -1280.858972 0.000069 BFGS: 9999 09:21:04 -1280.858740 0.000031 BFGS: 10000 09:21:04 -1280.858747 0.000031 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.1933102636770355e-05 eV/Angstrom Maximum stress component: 2.072935827393319e-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 7.04322695e-32 2.50000000e-01] [1.25000000e-01 0.00000000e+00 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] [1.43936467e-31 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] [2.30727792e-01 2.30727792e-01 2.30727792e-01] [2.69272208e-01 7.69272208e-01 7.30727792e-01] [7.69272208e-01 7.30727792e-01 2.69272208e-01] [7.30727792e-01 2.69272208e-01 7.69272208e-01] [4.80727792e-01 4.80727792e-01 4.80727792e-01] [1.92722078e-02 5.19272208e-01 9.80727792e-01] [9.80727792e-01 1.92722078e-02 5.19272208e-01] [5.19272208e-01 9.80727792e-01 1.92722078e-02] [7.30727792e-01 7.30727792e-01 7.30727792e-01] [7.69272208e-01 2.69272208e-01 2.30727792e-01] [2.69272208e-01 2.30727792e-01 7.69272208e-01] [2.30727792e-01 7.69272208e-01 2.69272208e-01] [9.80727792e-01 9.80727792e-01 9.80727792e-01] [5.19272208e-01 1.92722078e-02 4.80727792e-01] [4.80727792e-01 5.19272208e-01 1.92722078e-02] [1.92722078e-02 4.80727792e-01 5.19272208e-01] [1.12139738e-01 0.00000000e+00 2.50000000e-01] [3.87860262e-01 0.00000000e+00 7.50000000e-01] [8.87860262e-01 5.00000000e-01 2.50000000e-01] [6.12139738e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 1.12139738e-01 7.33637649e-17] [7.50000000e-01 3.87860262e-01 7.33637649e-17] [2.50000000e-01 8.87860262e-01 5.00000000e-01] [7.50000000e-01 6.12139738e-01 5.00000000e-01] [2.49120305e-31 2.50000000e-01 1.12139738e-01] [0.00000000e+00 7.50000000e-01 3.87860262e-01] [5.00000000e-01 2.50000000e-01 8.87860262e-01] [5.00000000e-01 7.50000000e-01 6.12139738e-01] [2.50000000e-01 3.62139738e-01 5.00000000e-01] [2.50000000e-01 6.37860262e-01 7.33637649e-17] [7.50000000e-01 1.37860262e-01 5.00000000e-01] [7.50000000e-01 8.62139738e-01 7.33637649e-17] [3.62139738e-01 5.00000000e-01 2.50000000e-01] [6.37860262e-01 0.00000000e+00 2.50000000e-01] [1.37860262e-01 5.00000000e-01 7.50000000e-01] [8.62139738e-01 3.55647137e-31 7.50000000e-01] [5.00000000e-01 2.50000000e-01 3.62139738e-01] [0.00000000e+00 2.50000000e-01 6.37860262e-01] [5.00000000e-01 7.50000000e-01 1.37860262e-01] [0.00000000e+00 7.50000000e-01 8.62139738e-01] [3.11871167e-01 3.11871167e-01 3.11871167e-01] [1.88128833e-01 6.88128833e-01 8.11871167e-01] [6.88128833e-01 8.11871167e-01 1.88128833e-01] [8.11871167e-01 1.88128833e-01 6.88128833e-01] [5.61871167e-01 5.61871167e-01 5.61871167e-01] [9.38128833e-01 4.38128833e-01 6.18711670e-02] [6.18711670e-02 9.38128833e-01 4.38128833e-01] [4.38128833e-01 6.18711670e-02 9.38128833e-01] [8.11871167e-01 8.11871167e-01 8.11871167e-01] [6.88128833e-01 1.88128833e-01 3.11871167e-01] [1.88128833e-01 3.11871167e-01 6.88128833e-01] [3.11871167e-01 6.88128833e-01 1.88128833e-01] [6.18711670e-02 6.18711670e-02 6.18711670e-02] [4.38128833e-01 9.38128833e-01 5.61871167e-01] [5.61871167e-01 4.38128833e-01 9.38128833e-01] [9.38128833e-01 5.61871167e-01 4.38128833e-01] [3.96875675e-01 7.99676185e-01 7.90245477e-01] [1.03124325e-01 2.00323815e-01 2.90245477e-01] [6.03124325e-01 2.99676185e-01 7.09754523e-01] [8.96875675e-01 7.00323815e-01 2.09754523e-01] [7.90245477e-01 3.96875675e-01 7.99676185e-01] [2.90245477e-01 1.03124325e-01 2.00323815e-01] [7.09754523e-01 6.03124325e-01 2.99676185e-01] [2.09754523e-01 8.96875675e-01 7.00323815e-01] [7.99676185e-01 7.90245477e-01 3.96875675e-01] [2.00323815e-01 2.90245477e-01 1.03124325e-01] [2.99676185e-01 7.09754523e-01 6.03124325e-01] [7.00323815e-01 2.09754523e-01 8.96875675e-01] [4.96761848e-02 6.46875675e-01 4.02454773e-02] [4.50323815e-01 3.53124325e-01 5.40245477e-01] [5.49676185e-01 8.53124325e-01 9.59754523e-01] [9.50323815e-01 1.46875675e-01 4.59754523e-01] [6.46875675e-01 4.02454773e-02 4.96761848e-02] [3.53124325e-01 5.40245477e-01 4.50323815e-01] [8.53124325e-01 9.59754523e-01 5.49676185e-01] [1.46875675e-01 4.59754523e-01 9.50323815e-01] [4.02454773e-02 4.96761848e-02 6.46875675e-01] [5.40245477e-01 4.50323815e-01 3.53124325e-01] [9.59754523e-01 5.49676185e-01 8.53124325e-01] [4.59754523e-01 9.50323815e-01 1.46875675e-01] [8.96875675e-01 2.99676185e-01 2.90245477e-01] [6.03124325e-01 7.00323815e-01 7.90245477e-01] [1.03124325e-01 7.99676185e-01 2.09754523e-01] [3.96875675e-01 2.00323815e-01 7.09754523e-01] [2.90245477e-01 8.96875675e-01 2.99676185e-01] [7.90245477e-01 6.03124325e-01 7.00323815e-01] [2.09754523e-01 1.03124325e-01 7.99676185e-01] [7.09754523e-01 3.96875675e-01 2.00323815e-01] [2.99676185e-01 2.90245477e-01 8.96875675e-01] [7.00323815e-01 7.90245477e-01 6.03124325e-01] [7.99676185e-01 2.09754523e-01 1.03124325e-01] [2.00323815e-01 7.09754523e-01 3.96875675e-01] [5.49676185e-01 1.46875675e-01 5.40245477e-01] [9.50323815e-01 8.53124325e-01 4.02454773e-02] [4.96761848e-02 3.53124325e-01 4.59754523e-01] [4.50323815e-01 6.46875675e-01 9.59754523e-01] [1.46875675e-01 5.40245477e-01 5.49676185e-01] [8.53124325e-01 4.02454773e-02 9.50323815e-01] [3.53124325e-01 4.59754523e-01 4.96761848e-02] [6.46875675e-01 9.59754523e-01 4.50323815e-01] [5.40245477e-01 5.49676185e-01 1.46875675e-01] [4.02454773e-02 9.50323815e-01 8.53124325e-01] [4.59754523e-01 4.96761848e-02 3.53124325e-01] [9.59754523e-01 4.50323815e-01 6.46875675e-01]] cellpar = Cell([[11.96181892770182, -4.395302595851437e-32, 1.8585199906058045e-32], [-5.469580856729722e-32, 11.961818927701817, -1.759116206454778e-18], [-1.873836048035086e-32, -1.7591162064547612e-18, 11.96181892770182]]) forces = [[ 3.69397829e-22 1.17315011e-22 -1.22934961e-25] [ 1.05542237e-22 1.17315005e-22 1.05665173e-22] [ 1.58313355e-22 -1.17315018e-22 -1.58436284e-22] [ 2.63855592e-22 3.04853905e-22 1.22931816e-25] [ 5.27711184e-23 -5.27711184e-23 7.76056971e-42] [ 5.27711184e-23 -1.84698915e-22 2.71619940e-41] [-1.05542237e-22 -1.84698915e-22 2.71619940e-41] [-5.27711184e-23 7.91566777e-23 -1.16408546e-41] [ 1.17315018e-22 -1.22928670e-25 -5.27711184e-23] [ 1.17315005e-22 1.05665172e-22 -1.78102525e-22] [-1.17314999e-22 -1.58436290e-22 -1.84698915e-22] [ 3.04853908e-22 1.22928670e-25 7.91566777e-23] [ 3.13365984e-07 3.13365984e-07 3.13365984e-07] [-3.13365984e-07 -3.13365984e-07 3.13365984e-07] [-3.13365984e-07 3.13365984e-07 -3.13365984e-07] [ 3.13365984e-07 -3.13365984e-07 -3.13365984e-07] [ 3.13365984e-07 3.13365984e-07 3.13365984e-07] [-3.13365984e-07 -3.13365984e-07 3.13365984e-07] [ 3.13365984e-07 -3.13365984e-07 -3.13365984e-07] [-3.13365984e-07 3.13365984e-07 -3.13365984e-07] [ 3.13365984e-07 3.13365984e-07 3.13365984e-07] [-3.13365984e-07 -3.13365984e-07 3.13365984e-07] [-3.13365984e-07 3.13365984e-07 -3.13365984e-07] [ 3.13365984e-07 -3.13365984e-07 -3.13365984e-07] [ 3.13365984e-07 3.13365984e-07 3.13365984e-07] [-3.13365984e-07 -3.13365984e-07 3.13365984e-07] [ 3.13365984e-07 -3.13365984e-07 -3.13365984e-07] [-3.13365984e-07 3.13365984e-07 -3.13365984e-07] [ 5.37742584e-07 2.13970406e-22 -3.34355729e-23] [-5.37742584e-07 2.13970407e-22 3.34355666e-23] [-5.37742584e-07 2.08198534e-22 -7.05000264e-24] [ 5.37742584e-07 2.08198534e-22 7.05000421e-24] [-2.63855592e-23 5.37742584e-07 2.11005393e-22] [ 2.63855592e-23 -5.37742584e-07 2.11163555e-22] [ 2.45884557e-39 -5.37742584e-07 2.11163555e-22] [-2.45884557e-39 5.37742584e-07 2.11005393e-22] [ 2.13970407e-22 -3.35146420e-23 5.37742584e-07] [ 2.13970413e-22 3.35146475e-23 -5.37742584e-07] [ 2.08198538e-22 -6.97092329e-24 -5.37742584e-07] [ 2.08198538e-22 6.97092329e-24 5.37742584e-07] [-2.63855592e-22 5.37742584e-07 -7.90809241e-26] [ 5.27711184e-23 -5.37742584e-07 -1.05463156e-22] [ 1.05542237e-22 -5.37742584e-07 7.90809241e-26] [-2.90241151e-22 5.37742584e-07 1.05463156e-22] [ 5.37742584e-07 1.24394230e-22 -3.83821671e-22] [-5.37742584e-07 -1.88520027e-23 1.43889502e-22] [-5.37742584e-07 1.88520152e-23 2.25508319e-22] [ 5.37742584e-07 -1.88520058e-23 -3.81359539e-22] [ 1.24394230e-22 -3.83900753e-22 5.37742584e-07] [-1.88519995e-23 1.43968580e-22 -5.37742584e-07] [ 1.88520184e-23 2.25587408e-22 -5.37742584e-07] [-1.88520027e-23 -3.81438623e-22 5.37742584e-07] [-1.17885758e-06 -1.17885758e-06 -1.17885758e-06] [ 1.17885758e-06 1.17885758e-06 -1.17885758e-06] [ 1.17885758e-06 -1.17885758e-06 1.17885758e-06] [-1.17885758e-06 1.17885758e-06 1.17885758e-06] [-1.17885758e-06 -1.17885758e-06 -1.17885758e-06] [ 1.17885758e-06 1.17885758e-06 -1.17885758e-06] [-1.17885758e-06 1.17885758e-06 1.17885758e-06] [ 1.17885758e-06 -1.17885758e-06 1.17885758e-06] [-1.17885758e-06 -1.17885758e-06 -1.17885758e-06] [ 1.17885758e-06 1.17885758e-06 -1.17885758e-06] [ 1.17885758e-06 -1.17885758e-06 1.17885758e-06] [-1.17885758e-06 1.17885758e-06 1.17885758e-06] [-1.17885758e-06 -1.17885758e-06 -1.17885758e-06] [ 1.17885758e-06 1.17885758e-06 -1.17885758e-06] [-1.17885758e-06 1.17885758e-06 1.17885758e-06] [ 1.17885758e-06 -1.17885758e-06 1.17885758e-06] [-1.19331026e-05 -6.77428042e-07 -3.87355305e-06] [ 1.19331026e-05 6.77428042e-07 -3.87355305e-06] [ 1.19331026e-05 -6.77428042e-07 3.87355305e-06] [-1.19331026e-05 6.77428042e-07 3.87355305e-06] [-3.87355305e-06 -1.19331026e-05 -6.77428042e-07] [-3.87355305e-06 1.19331026e-05 6.77428042e-07] [ 3.87355305e-06 1.19331026e-05 -6.77428042e-07] [ 3.87355305e-06 -1.19331026e-05 6.77428042e-07] [-6.77428042e-07 -3.87355305e-06 -1.19331026e-05] [ 6.77428042e-07 -3.87355305e-06 1.19331026e-05] [-6.77428042e-07 3.87355305e-06 1.19331026e-05] [ 6.77428042e-07 3.87355305e-06 -1.19331026e-05] [-6.77428042e-07 -1.19331026e-05 -3.87355305e-06] [ 6.77428042e-07 1.19331026e-05 -3.87355305e-06] [-6.77428042e-07 1.19331026e-05 3.87355305e-06] [ 6.77428042e-07 -1.19331026e-05 3.87355305e-06] [-1.19331026e-05 -3.87355305e-06 -6.77428042e-07] [ 1.19331026e-05 -3.87355305e-06 6.77428042e-07] [ 1.19331026e-05 3.87355305e-06 -6.77428042e-07] [-1.19331026e-05 3.87355305e-06 6.77428042e-07] [-3.87355305e-06 -6.77428042e-07 -1.19331026e-05] [-3.87355305e-06 6.77428042e-07 1.19331026e-05] [ 3.87355305e-06 -6.77428042e-07 1.19331026e-05] [ 3.87355305e-06 6.77428042e-07 -1.19331026e-05] [-1.19331026e-05 -6.77428042e-07 -3.87355305e-06] [ 1.19331026e-05 6.77428042e-07 -3.87355305e-06] [ 1.19331026e-05 -6.77428042e-07 3.87355305e-06] [-1.19331026e-05 6.77428042e-07 3.87355305e-06] [-3.87355305e-06 -1.19331026e-05 -6.77428042e-07] [-3.87355305e-06 1.19331026e-05 6.77428042e-07] [ 3.87355305e-06 1.19331026e-05 -6.77428042e-07] [ 3.87355305e-06 -1.19331026e-05 6.77428042e-07] [-6.77428042e-07 -3.87355305e-06 -1.19331026e-05] [ 6.77428042e-07 -3.87355305e-06 1.19331026e-05] [-6.77428042e-07 3.87355305e-06 1.19331026e-05] [ 6.77428042e-07 3.87355305e-06 -1.19331026e-05] [-6.77428042e-07 -1.19331026e-05 -3.87355305e-06] [ 6.77428042e-07 1.19331026e-05 -3.87355305e-06] [-6.77428042e-07 1.19331026e-05 3.87355305e-06] [ 6.77428042e-07 -1.19331026e-05 3.87355305e-06] [-1.19331026e-05 -3.87355305e-06 -6.77428042e-07] [ 1.19331026e-05 -3.87355305e-06 6.77428042e-07] [ 1.19331026e-05 3.87355305e-06 -6.77428042e-07] [-1.19331026e-05 3.87355305e-06 6.77428042e-07] [-3.87355305e-06 -6.77428042e-07 -1.19331026e-05] [-3.87355305e-06 6.77428042e-07 1.19331026e-05] [ 3.87355305e-06 -6.77428042e-07 1.19331026e-05] [ 3.87355305e-06 6.77428042e-07 -1.19331026e-05]] stress = [-2.07293583e-06 -2.07293583e-06 -2.07293583e-06 -2.71766006e-24 1.10264568e-32 1.02317976e-50] energy per atom = -11.04188574751902 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0