element(s): ['Fe', 'O'] AFLOW prototype label: A3B4_oP56_57_ac4d_4d2e Parameter names: ['a', 'b/a', 'c/a', 'x2', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'x8', 'y8', 'x9', 'y9', 'x10', 'y10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.113', '2.796761', '0.99839686', '0.49599275', '0.49886011', '0.062141966', '0.99712315', '0.18791364', '0.24131236', '0.37684601', '0.75239725', '0.37520515', '0.24269278', '0.99655591', '0.74866895', '0.99602118', '0.27572632', '0.25654359', '0.71882836', '0.2564833', '0.50082246', '0.87152146', '0.013988744', '0.0023126427', '0.87563415', '0.028153808'] model name: Sim_LAMMPS_Buckingham_Vaari_2015_FeO__SM_672759489721_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.49599275 0.25 0. ] [0.49886011 0.06214197 0.25 ] [0.99712315 0.18791364 0.25 ] [0.24131236 0.37684601 0.25 ] [0.75239725 0.37520515 0.25 ] [0.24269278 0.99655591 0.25 ] [0.74866895 0.99602118 0.25 ] [0.27572632 0.25654359 0.25 ] [0.71882836 0.2564833 0.25 ] [0.50082246 0.87152146 0.01398874] [0.00231264 0.87563415 0.02815381]] spacegroup = 57 cell = [[6.113, 0, 0], [0, 17.0966, 0], [0, 0, 6.1032]] ========================================= Step Time Energy fmax BFGS: 0 17:13:39 -1727.916767 4.812727 BFGS: 1 17:13:39 -1730.720828 2.677297 BFGS: 2 17:13:39 -1731.738530 0.922003 BFGS: 3 17:13:39 -1732.055137 0.891515 BFGS: 4 17:13:40 -1732.233042 0.864872 BFGS: 5 17:13:40 -1732.427486 0.847970 BFGS: 6 17:13:41 -1732.626303 0.823658 BFGS: 7 17:13:41 -1732.819820 0.796689 BFGS: 8 17:13:41 -1733.013359 0.766560 BFGS: 9 17:13:41 -1733.205378 0.733842 BFGS: 10 17:13:42 -1733.395442 0.699148 BFGS: 11 17:13:42 -1733.582068 0.657693 BFGS: 12 17:13:42 -1733.765169 0.625384 BFGS: 13 17:13:43 -1733.942941 0.581762 BFGS: 14 17:13:43 -1734.116669 0.542382 BFGS: 15 17:13:43 -1734.286352 0.507581 BFGS: 16 17:13:44 -1734.452093 0.461870 BFGS: 17 17:13:44 -1734.613973 0.420691 BFGS: 18 17:13:44 -1734.771001 0.402945 BFGS: 19 17:13:45 -1734.923358 0.395922 BFGS: 20 17:13:45 -1735.071979 0.383398 BFGS: 21 17:13:45 -1735.216323 0.364349 BFGS: 22 17:13:46 -1735.356056 0.338248 BFGS: 23 17:13:46 -1735.491547 0.302746 BFGS: 24 17:13:46 -1735.621980 0.257070 BFGS: 25 17:13:47 -1735.745476 0.199675 BFGS: 26 17:13:47 -1735.860922 0.129232 BFGS: 27 17:13:47 -1735.915703 0.102048 BFGS: 28 17:13:48 -1735.909581 0.094449 BFGS: 29 17:13:48 -1735.859001 0.064773 BFGS: 30 17:13:48 -1735.841439 0.062592 BFGS: 31 17:13:49 -1735.800288 0.053898 BFGS: 32 17:13:49 -1735.820259 0.048279 BFGS: 33 17:13:49 -1735.853873 0.065366 BFGS: 34 17:13:50 -1735.856664 0.065301 BFGS: 35 17:13:50 -1735.857046 0.056792 BFGS: 36 17:13:51 -1735.866018 0.057810 BFGS: 37 17:13:51 -1735.877038 0.062420 BFGS: 38 17:13:51 -1735.870292 0.051191 BFGS: 39 17:13:52 -1735.857978 0.036260 BFGS: 40 17:13:52 -1735.856066 0.033620 BFGS: 41 17:13:53 -1735.854005 0.036570 BFGS: 42 17:13:53 -1735.839837 0.031269 BFGS: 43 17:13:53 -1735.843527 0.027707 BFGS: 44 17:13:54 -1735.858747 0.019893 BFGS: 45 17:13:54 -1735.863106 0.019936 BFGS: 46 17:13:54 -1735.873078 0.019515 BFGS: 47 17:13:55 -1735.876090 0.025438 BFGS: 48 17:13:55 -1735.872123 0.033864 BFGS: 49 17:13:56 -1735.861635 0.030164 BFGS: 50 17:13:56 -1735.850803 0.018609 BFGS: 51 17:13:56 -1735.845209 0.013462 BFGS: 52 17:13:57 -1735.845418 0.008818 BFGS: 53 17:13:57 -1735.849428 0.006423 BFGS: 54 17:13:58 -1735.853123 0.004490 BFGS: 55 17:13:58 -1735.854632 0.003658 BFGS: 56 17:13:58 -1735.854286 0.003481 BFGS: 57 17:13:58 -1735.853472 0.008119 BFGS: 58 17:13:59 -1735.852287 0.007163 BFGS: 59 17:13:59 -1735.852348 0.003377 BFGS: 60 17:13:59 -1735.852750 0.007885 BFGS: 61 17:14:00 -1735.852200 0.003275 BFGS: 62 17:14:00 -1735.852219 0.003237 BFGS: 63 17:14:01 -1735.851613 0.003014 BFGS: 64 17:14:01 -1735.851104 0.007004 BFGS: 65 17:14:01 -1735.850029 0.006146 BFGS: 66 17:14:02 -1735.846548 0.003478 BFGS: 67 17:14:02 -1735.845029 0.003479 BFGS: 68 17:14:02 -1735.845512 0.003235 BFGS: 69 17:14:02 -1735.846548 0.002931 BFGS: 70 17:14:03 -1735.847195 0.004137 BFGS: 71 17:14:03 -1735.846769 0.003845 BFGS: 72 17:14:03 -1735.843140 0.003711 BFGS: 73 17:14:04 -1735.844830 0.003231 BFGS: 74 17:14:04 -1735.848062 0.002698 BFGS: 75 17:14:05 -1735.848623 0.002655 BFGS: 76 17:14:05 -1735.849275 0.002639 BFGS: 77 17:14:05 -1735.849332 0.002639 BFGS: 78 17:14:06 -1735.849357 0.002620 BFGS: 79 17:14:06 -1735.849269 0.002595 BFGS: 80 17:14:06 -1735.849374 0.005084 BFGS: 81 17:14:07 -1735.844862 0.058074 BFGS: 82 17:14:07 -1735.849375 0.002349 BFGS: 83 17:14:07 -1735.849321 0.002258 BFGS: 84 17:14:08 -1735.849448 0.004854 BFGS: 85 17:14:08 -1735.849478 0.009010 BFGS: 86 17:14:08 -1735.849419 0.004787 BFGS: 87 17:14:09 -1735.849259 0.002224 BFGS: 88 17:14:09 -1735.849336 0.002282 BFGS: 89 17:14:09 -1735.849295 0.002240 BFGS: 90 17:14:10 -1735.849408 0.004848 BFGS: 91 17:14:10 -1735.849312 0.002238 BFGS: 92 17:14:10 -1735.849299 0.002240 BFGS: 93 17:14:11 -1735.849441 0.004842 BFGS: 94 17:14:11 -1735.849295 0.002251 BFGS: 95 17:14:11 -1735.849313 0.002241 BFGS: 96 17:14:12 -1735.849304 0.002190 BFGS: 97 17:14:12 -1735.849333 0.002123 BFGS: 98 17:14:12 -1735.849337 0.001964 BFGS: 99 17:14:13 -1735.849350 0.001717 BFGS: 100 17:14:13 -1735.849525 0.004104 BFGS: 101 17:14:13 -1735.849471 0.004144 BFGS: 102 17:14:14 -1735.849610 0.012031 BFGS: 103 17:14:14 -1735.849364 0.001532 BFGS: 104 17:14:15 -1735.849413 0.001451 BFGS: 105 17:14:15 -1735.849391 0.001247 BFGS: 106 17:14:15 -1735.849427 0.001166 BFGS: 107 17:14:16 -1735.849460 0.001188 BFGS: 108 17:14:16 -1735.849415 0.001181 BFGS: 109 17:14:17 -1735.849478 0.001172 BFGS: 110 17:14:17 -1735.849524 0.003982 BFGS: 111 17:14:17 -1735.850333 0.029003 BFGS: 112 17:14:18 -1735.849407 0.001158 BFGS: 113 17:14:18 -1735.849416 0.001163 BFGS: 114 17:14:18 -1735.849555 0.003979 BFGS: 115 17:14:19 -1735.849381 0.001157 BFGS: 116 17:14:19 -1735.849425 0.001156 BFGS: 117 17:14:19 -1735.849441 0.001137 BFGS: 118 17:14:20 -1735.849398 0.001140 BFGS: 119 17:14:20 -1735.849456 0.001180 BFGS: 120 17:14:20 -1735.849488 0.001195 BFGS: 121 17:14:21 -1735.849490 0.001219 BFGS: 122 17:14:21 -1735.849480 0.001223 BFGS: 123 17:14:22 -1735.849632 0.004084 BFGS: 124 17:14:22 -1735.849772 0.011900 BFGS: 125 17:14:22 -1735.849842 0.009857 BFGS: 126 17:14:23 -1735.849461 0.001158 BFGS: 127 17:14:23 -1735.849509 0.001208 BFGS: 128 17:14:24 -1735.849517 0.001197 BFGS: 129 17:14:24 -1735.849502 0.001193 BFGS: 130 17:14:24 -1735.849495 0.001184 BFGS: 131 17:14:25 -1735.849496 0.001184 BFGS: 132 17:14:25 -1735.849530 0.001183 BFGS: 133 17:14:26 -1735.849490 0.001184 BFGS: 134 17:14:26 -1735.849462 0.001184 BFGS: 135 17:14:26 -1735.849515 0.001186 BFGS: 136 17:14:27 -1735.849480 0.001187 BFGS: 137 17:14:27 -1735.849528 0.001190 BFGS: 138 17:14:27 -1735.849702 0.008388 BFGS: 139 17:14:28 -1735.849578 0.004076 BFGS: 140 17:14:28 -1735.849558 0.001188 BFGS: 141 17:14:28 -1735.849623 0.004067 BFGS: 142 17:14:29 -1735.849721 0.008370 BFGS: 143 17:14:29 -1735.849580 0.004067 BFGS: 144 17:14:29 -1735.849507 0.001187 BFGS: 145 17:14:30 -1735.849516 0.001186 BFGS: 146 17:14:30 -1735.849517 0.001187 BFGS: 147 17:14:30 -1735.849505 0.001184 BFGS: 148 17:14:31 -1735.849506 0.001184 BFGS: 149 17:14:31 -1735.849547 0.001185 BFGS: 150 17:14:31 -1735.849665 0.004102 BFGS: 151 17:14:32 -1735.849547 0.001188 BFGS: 152 17:14:32 -1735.849613 0.004090 BFGS: 153 17:14:33 -1735.849541 0.001197 BFGS: 154 17:14:33 -1735.849539 0.001194 BFGS: 155 17:14:33 -1735.849644 0.004091 BFGS: 156 17:14:34 -1735.849639 0.004089 BFGS: 157 17:14:34 -1735.849535 0.001177 BFGS: 158 17:14:34 -1735.849553 0.001188 BFGS: 159 17:14:35 -1735.849559 0.001192 BFGS: 160 17:14:35 -1735.849526 0.001192 BFGS: 161 17:14:35 -1735.849529 0.001194 BFGS: 162 17:14:36 -1735.849600 0.004101 BFGS: 163 17:14:36 -1735.849552 0.001193 BFGS: 164 17:14:37 -1735.849637 0.004094 BFGS: 165 17:14:37 -1735.849548 0.001192 BFGS: 166 17:14:38 -1735.849533 0.001190 BFGS: 167 17:14:38 -1735.849508 0.001189 BFGS: 168 17:14:38 -1735.849532 0.001189 BFGS: 169 17:14:39 -1735.849517 0.001184 BFGS: 170 17:14:39 -1735.849473 0.001180 BFGS: 171 17:14:40 -1735.849571 0.001178 BFGS: 172 17:14:40 -1735.849625 0.001170 BFGS: 173 17:14:40 -1735.849634 0.001160 BFGS: 174 17:14:41 -1735.849664 0.001139 BFGS: 175 17:14:41 -1735.849758 0.001104 BFGS: 176 17:14:41 -1735.849979 0.001043 BFGS: 177 17:14:42 -1735.850301 0.000936 BFGS: 178 17:14:42 -1735.850794 0.001029 BFGS: 179 17:14:42 -1735.851318 0.000916 BFGS: 180 17:14:43 -1735.851595 0.000995 BFGS: 181 17:14:43 -1735.851675 0.000988 BFGS: 182 17:14:43 -1735.851625 0.000956 BFGS: 183 17:14:44 -1735.851607 0.000933 BFGS: 184 17:14:44 -1735.851727 0.004988 BFGS: 185 17:14:45 -1735.851692 0.005015 BFGS: 186 17:14:45 -1735.851591 0.000893 BFGS: 187 17:14:45 -1735.851582 0.000930 BFGS: 188 17:14:46 -1735.851591 0.000919 BFGS: 189 17:14:46 -1735.851623 0.004969 BFGS: 190 17:14:47 -1735.851562 0.000911 BFGS: 191 17:14:47 -1735.851662 0.004966 BFGS: 192 17:14:48 -1735.851521 0.001008 BFGS: 193 17:14:48 -1735.851685 0.004966 BFGS: 194 17:14:48 -1735.851650 0.004966 BFGS: 195 17:14:49 -1735.851737 0.009275 BFGS: 196 17:14:49 -1735.851536 0.000931 BFGS: 197 17:14:49 -1735.851556 0.000878 BFGS: 198 17:14:50 -1735.851542 0.000907 BFGS: 199 17:14:50 -1735.851545 0.000906 BFGS: 200 17:14:50 -1735.851640 0.004965 BFGS: 201 17:14:51 -1735.851592 0.004966 BFGS: 202 17:14:51 -1735.851575 0.004962 BFGS: 203 17:14:51 -1735.851478 0.000703 BFGS: 204 17:14:52 -1735.851621 0.004932 BFGS: 205 17:14:52 -1735.851470 0.000795 BFGS: 206 17:14:53 -1735.851466 0.000720 BFGS: 207 17:14:53 -1735.851564 0.004899 BFGS: 208 17:14:53 -1735.851459 0.001152 BFGS: 209 17:14:54 -1735.851553 0.000704 BFGS: 210 17:14:54 -1735.851488 0.000711 BFGS: 211 17:14:55 -1735.851606 0.004894 BFGS: 212 17:14:55 -1735.851533 0.000732 BFGS: 213 17:14:55 -1735.851492 0.000716 BFGS: 214 17:14:56 -1735.851524 0.000717 BFGS: 215 17:14:56 -1735.851475 0.000715 BFGS: 216 17:14:56 -1735.851585 0.004890 BFGS: 217 17:14:57 -1735.851489 0.000700 BFGS: 218 17:14:57 -1735.851493 0.000704 BFGS: 219 17:14:58 -1735.851499 0.000715 BFGS: 220 17:14:58 -1735.851473 0.000716 BFGS: 221 17:14:58 -1735.851484 0.000708 BFGS: 222 17:14:59 -1735.851559 0.004895 BFGS: 223 17:14:59 -1735.851464 0.000683 BFGS: 224 17:15:00 -1735.851607 0.004889 BFGS: 225 17:15:00 -1735.851498 0.000785 BFGS: 226 17:15:01 -1735.851448 0.000712 BFGS: 227 17:15:01 -1735.851543 0.000701 BFGS: 228 17:15:01 -1735.851482 0.000689 BFGS: 229 17:15:02 -1735.851583 0.004897 BFGS: 230 17:15:02 -1735.851520 0.002152 BFGS: 231 17:15:03 -1735.851544 0.004911 BFGS: 232 17:15:03 -1735.851499 0.000610 BFGS: 233 17:15:03 -1735.851504 0.000627 BFGS: 234 17:15:04 -1735.851603 0.004862 BFGS: 235 17:15:04 -1735.851485 0.000604 BFGS: 236 17:15:05 -1735.851518 0.000619 BFGS: 237 17:15:05 -1735.851465 0.000598 BFGS: 238 17:15:06 -1735.851552 0.004777 BFGS: 239 17:15:06 -1735.851622 0.020080 BFGS: 240 17:15:06 -1735.851425 0.000469 BFGS: 241 17:15:07 -1735.851459 0.000452 BFGS: 242 17:15:07 -1735.851436 0.000439 BFGS: 243 17:15:08 -1735.851455 0.000422 BFGS: 244 17:15:08 -1735.851577 0.004688 BFGS: 245 17:15:08 -1735.851530 0.004703 BFGS: 246 17:15:09 -1735.851511 0.004694 BFGS: 247 17:15:09 -1735.851505 0.004693 BFGS: 248 17:15:09 -1735.851418 0.000438 BFGS: 249 17:15:10 -1735.851511 0.004691 BFGS: 250 17:15:10 -1735.851456 0.000422 BFGS: 251 17:15:11 -1735.851463 0.000423 BFGS: 252 17:15:11 -1735.851436 0.000425 BFGS: 253 17:15:12 -1735.851524 0.004685 BFGS: 254 17:15:12 -1735.851443 0.000425 BFGS: 255 17:15:12 -1735.851414 0.000424 BFGS: 256 17:15:13 -1735.851457 0.000424 BFGS: 257 17:15:13 -1735.851429 0.000423 BFGS: 258 17:15:14 -1735.851442 0.000424 BFGS: 259 17:15:14 -1735.851543 0.004691 BFGS: 260 17:15:15 -1735.851506 0.000424 BFGS: 261 17:15:15 -1735.851460 0.000423 BFGS: 262 17:15:16 -1735.851407 0.000427 BFGS: 263 17:15:16 -1735.851521 0.004695 BFGS: 264 17:15:16 -1735.851476 0.000453 BFGS: 265 17:15:17 -1735.851465 0.000426 BFGS: 266 17:15:17 -1735.851433 0.000426 BFGS: 267 17:15:18 -1735.851448 0.000426 BFGS: 268 17:15:18 -1735.851467 0.000427 BFGS: 269 17:15:19 -1735.851520 0.004696 BFGS: 270 17:15:19 -1735.851603 0.008998 BFGS: 271 17:15:19 -1735.851465 0.000429 BFGS: 272 17:15:19 -1735.851494 0.004695 BFGS: 273 17:15:20 -1735.851473 0.000420 BFGS: 274 17:15:20 -1735.851457 0.000424 BFGS: 275 17:15:21 -1735.851483 0.000426 BFGS: 276 17:15:21 -1735.851569 0.004693 BFGS: 277 17:15:22 -1735.851445 0.000427 BFGS: 278 17:15:22 -1735.851567 0.004692 BFGS: 279 17:15:22 -1735.851462 0.000423 BFGS: 280 17:15:23 -1735.851470 0.000425 BFGS: 281 17:15:23 -1735.851424 0.000425 BFGS: 282 17:15:24 -1735.851557 0.004692 BFGS: 283 17:15:24 -1735.851445 0.000426 BFGS: 284 17:15:25 -1735.851434 0.000425 BFGS: 285 17:15:25 -1735.851461 0.000425 BFGS: 286 17:15:25 -1735.851535 0.004692 BFGS: 287 17:15:26 -1735.851394 0.000425 BFGS: 288 17:15:26 -1735.851543 0.004693 BFGS: 289 17:15:27 -1735.851686 0.012546 BFGS: 290 17:15:27 -1735.851395 0.000424 BFGS: 291 17:15:27 -1735.851471 0.000445 BFGS: 292 17:15:28 -1735.851481 0.000426 BFGS: 293 17:15:28 -1735.851595 0.004692 BFGS: 294 17:15:29 -1735.851568 0.004692 BFGS: 295 17:15:29 -1735.851458 0.000425 BFGS: 296 17:15:29 -1735.851452 0.000426 BFGS: 297 17:15:30 -1735.851479 0.000426 BFGS: 298 17:15:30 -1735.851440 0.000425 BFGS: 299 17:15:31 -1735.851419 0.000424 BFGS: 300 17:15:31 -1735.851513 0.004690 BFGS: 301 17:15:32 -1735.851524 0.004691 BFGS: 302 17:15:32 -1735.851521 0.004706 BFGS: 303 17:15:33 -1735.851414 0.000449 BFGS: 304 17:15:33 -1735.851407 0.000443 BFGS: 305 17:15:33 -1735.851450 0.000426 BFGS: 306 17:15:34 -1735.851535 0.004687 BFGS: 307 17:15:34 -1735.851512 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18:05:09 -1735.851523 0.004690 BFGS: 9730 18:05:09 -1735.851459 0.000424 BFGS: 9731 18:05:09 -1735.851461 0.000424 BFGS: 9732 18:05:09 -1735.851448 0.000424 BFGS: 9733 18:05:09 -1735.851432 0.000422 BFGS: 9734 18:05:09 -1735.851489 0.000424 BFGS: 9735 18:05:09 -1735.851556 0.004690 BFGS: 9736 18:05:10 -1735.851555 0.004690 BFGS: 9737 18:05:10 -1735.851553 0.004690 BFGS: 9738 18:05:10 -1735.851565 0.004690 BFGS: 9739 18:05:10 -1735.851561 0.004690 BFGS: 9740 18:05:10 -1735.851565 0.004690 BFGS: 9741 18:05:10 -1735.851458 0.000424 BFGS: 9742 18:05:10 -1735.851444 0.000424 BFGS: 9743 18:05:10 -1735.851438 0.000422 BFGS: 9744 18:05:11 -1735.851460 0.000424 BFGS: 9745 18:05:11 -1735.851457 0.000424 BFGS: 9746 18:05:11 -1735.851438 0.000423 BFGS: 9747 18:05:11 -1735.851457 0.000424 BFGS: 9748 18:05:11 -1735.851468 0.000424 BFGS: 9749 18:05:11 -1735.851456 0.000424 BFGS: 9750 18:05:11 -1735.851434 0.000422 BFGS: 9751 18:05:11 -1735.851453 0.000424 BFGS: 9752 18:05:11 -1735.851460 0.000424 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-1735.851423 0.000422 BFGS: 9896 18:05:27 -1735.851425 0.000423 BFGS: 9897 18:05:27 -1735.851446 0.000424 BFGS: 9898 18:05:28 -1735.851503 0.004690 BFGS: 9899 18:05:28 -1735.851540 0.004690 BFGS: 9900 18:05:28 -1735.851430 0.000424 BFGS: 9901 18:05:28 -1735.851683 0.012544 BFGS: 9902 18:05:28 -1735.851520 0.004690 BFGS: 9903 18:05:28 -1735.851534 0.004691 BFGS: 9904 18:05:28 -1735.851430 0.000424 BFGS: 9905 18:05:28 -1735.851425 0.000424 BFGS: 9906 18:05:28 -1735.851412 0.000422 BFGS: 9907 18:05:28 -1735.851424 0.000424 BFGS: 9908 18:05:29 -1735.851452 0.000424 BFGS: 9909 18:05:29 -1735.851402 0.000422 BFGS: 9910 18:05:29 -1735.851445 0.000424 BFGS: 9911 18:05:29 -1735.851524 0.004690 BFGS: 9912 18:05:29 -1735.851541 0.004690 BFGS: 9913 18:05:29 -1735.851399 0.000422 BFGS: 9914 18:05:29 -1735.851451 0.000424 BFGS: 9915 18:05:29 -1735.851422 0.000424 BFGS: 9916 18:05:29 -1735.851417 0.000422 BFGS: 9917 18:05:29 -1735.851530 0.004690 BFGS: 9918 18:05:30 -1735.851518 0.004690 BFGS: 9919 18:05:30 -1735.851422 0.000424 BFGS: 9920 18:05:30 -1735.851521 0.004690 BFGS: 9921 18:05:30 -1735.851517 0.004690 BFGS: 9922 18:05:30 -1735.851460 0.000424 BFGS: 9923 18:05:30 -1735.851408 0.000422 BFGS: 9924 18:05:30 -1735.851445 0.000424 BFGS: 9925 18:05:30 -1735.851513 0.004690 BFGS: 9926 18:05:30 -1735.851449 0.000424 BFGS: 9927 18:05:31 -1735.851428 0.000424 BFGS: 9928 18:05:31 -1735.851418 0.000422 BFGS: 9929 18:05:31 -1735.851422 0.000423 BFGS: 9930 18:05:31 -1735.851445 0.000424 BFGS: 9931 18:05:31 -1735.851391 0.000422 BFGS: 9932 18:05:31 -1735.851449 0.000424 BFGS: 9933 18:05:31 -1735.851410 0.000422 BFGS: 9934 18:05:31 -1735.851439 0.000424 BFGS: 9935 18:05:31 -1735.851393 0.000422 BFGS: 9936 18:05:31 -1735.851542 0.004690 BFGS: 9937 18:05:31 -1735.851422 0.000424 BFGS: 9938 18:05:32 -1735.851523 0.004690 BFGS: 9939 18:05:32 -1735.851433 0.000424 BFGS: 9940 18:05:32 -1735.851417 0.000422 BFGS: 9941 18:05:32 -1735.851433 0.000424 BFGS: 9942 18:05:32 -1735.851519 0.004690 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0.000422 BFGS: 9967 18:05:35 -1735.851436 0.000424 BFGS: 9968 18:05:35 -1735.851401 0.000422 BFGS: 9969 18:05:35 -1735.851543 0.004690 BFGS: 9970 18:05:35 -1735.851527 0.004690 BFGS: 9971 18:05:35 -1735.851522 0.004690 BFGS: 9972 18:05:35 -1735.851430 0.000424 BFGS: 9973 18:05:35 -1735.851435 0.000423 BFGS: 9974 18:05:35 -1735.851434 0.000424 BFGS: 9975 18:05:35 -1735.851441 0.000424 BFGS: 9976 18:05:35 -1735.851408 0.000422 BFGS: 9977 18:05:36 -1735.851446 0.000424 BFGS: 9978 18:05:36 -1735.851396 0.000422 BFGS: 9979 18:05:36 -1735.851445 0.000424 BFGS: 9980 18:05:36 -1735.851407 0.000422 BFGS: 9981 18:05:36 -1735.851443 0.000424 BFGS: 9982 18:05:36 -1735.851488 0.004691 BFGS: 9983 18:05:36 -1735.851441 0.000424 BFGS: 9984 18:05:36 -1735.851616 0.008994 BFGS: 9985 18:05:36 -1735.851552 0.004690 BFGS: 9986 18:05:36 -1735.851495 0.004690 BFGS: 9987 18:05:37 -1735.851439 0.000424 BFGS: 9988 18:05:37 -1735.851451 0.000424 BFGS: 9989 18:05:37 -1735.851420 0.000422 BFGS: 9990 18:05:37 -1735.851406 0.000422 BFGS: 9991 18:05:37 -1735.851445 0.000424 BFGS: 9992 18:05:37 -1735.851501 0.004690 BFGS: 9993 18:05:37 -1735.851713 0.012544 BFGS: 9994 18:05:37 -1735.851523 0.004690 BFGS: 9995 18:05:37 -1735.851432 0.000424 BFGS: 9996 18:05:37 -1735.851445 0.000424 BFGS: 9997 18:05:38 -1735.851504 0.004690 BFGS: 9998 18:05:38 -1735.851449 0.000424 BFGS: 9999 18:05:38 -1735.851430 0.000424 BFGS: 10000 18:05:38 -1735.851419 0.000422 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.6760304428774532e-05 eV/Angstrom Maximum stress component: 3.8434365437520954e-05 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', '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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000213e-01 2.50000000e-01 5.30244255e-32] [4.99999787e-01 7.50000000e-01 5.00000000e-01] [4.99999787e-01 7.50000000e-01 5.78347496e-32] [5.00000213e-01 2.50000000e-01 5.00000000e-01] [5.00000269e-01 6.24999662e-02 2.50000000e-01] [4.99999731e-01 9.37500034e-01 7.50000000e-01] [4.99999731e-01 5.62499966e-01 2.50000000e-01] [5.00000269e-01 4.37500034e-01 7.50000000e-01] [9.99999972e-01 1.87500010e-01 2.50000000e-01] [2.83482836e-08 8.12499990e-01 7.50000000e-01] [2.83482836e-08 6.87500010e-01 2.50000000e-01] [9.99999972e-01 3.12499990e-01 7.50000000e-01] [2.50000083e-01 3.74999991e-01 2.50000000e-01] [7.49999917e-01 6.25000009e-01 7.50000000e-01] [7.49999917e-01 8.74999991e-01 2.50000000e-01] [2.50000083e-01 1.25000009e-01 7.50000000e-01] [7.50000232e-01 3.75000010e-01 2.50000000e-01] [2.49999768e-01 6.24999990e-01 7.50000000e-01] [2.49999768e-01 8.75000010e-01 2.50000000e-01] [7.50000232e-01 1.24999990e-01 7.50000000e-01] [2.29204607e-01 9.94801074e-01 2.50000000e-01] [7.70795393e-01 5.19892643e-03 7.50000000e-01] [7.70795393e-01 4.94801074e-01 2.50000000e-01] [2.29204607e-01 5.05198926e-01 7.50000000e-01] [7.70795452e-01 9.94801109e-01 2.50000000e-01] [2.29204548e-01 5.19889094e-03 7.50000000e-01] [2.29204548e-01 4.94801109e-01 2.50000000e-01] [7.70795452e-01 5.05198891e-01 7.50000000e-01] [2.70795516e-01 2.55198902e-01 2.50000000e-01] [7.29204484e-01 7.44801098e-01 7.50000000e-01] [7.29204484e-01 7.55198902e-01 2.50000000e-01] [2.70795516e-01 2.44801098e-01 7.50000000e-01] [7.29204965e-01 2.55198959e-01 2.50000000e-01] [2.70795035e-01 7.44801041e-01 7.50000000e-01] [2.70795035e-01 7.55198959e-01 2.50000000e-01] [7.29204965e-01 2.44801041e-01 7.50000000e-01] [4.99999895e-01 8.69801136e-01 2.07951901e-02] [5.00000105e-01 1.30198864e-01 5.20795190e-01] [5.00000105e-01 3.69801136e-01 4.79204810e-01] [4.99999895e-01 6.30198864e-01 9.79204810e-01] [5.00000105e-01 1.30198864e-01 9.79204810e-01] [4.99999895e-01 8.69801136e-01 4.79204810e-01] [4.99999895e-01 6.30198864e-01 5.20795190e-01] [5.00000105e-01 3.69801136e-01 2.07951901e-02] [1.26301604e-07 8.80198852e-01 2.07954135e-02] [9.99999874e-01 1.19801148e-01 5.20795414e-01] [9.99999874e-01 3.80198852e-01 4.79204586e-01] [1.26301604e-07 6.19801148e-01 9.79204586e-01] [9.99999874e-01 1.19801148e-01 9.79204586e-01] [1.26301604e-07 8.80198852e-01 4.79204586e-01] [1.26301604e-07 6.19801148e-01 5.20795414e-01] [9.99999874e-01 3.80198852e-01 2.07954135e-02]] cellpar = Cell([[5.970977322240142, -3.2921824670793394e-36, 0.0], [6.089658642791485e-35, 16.888483678628884, 0.0], [0.0, 0.0, 5.9709796019934736]]) 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] [-1.14439860e-05 -3.99679936e-29 0.00000000e+00] [ 1.14439860e-05 -6.30980288e-42 1.88410895e-29] [ 1.14439860e-05 -6.30980288e-42 1.29532490e-29] [-1.14439860e-05 7.16093218e-29 -9.42054475e-30] [-2.28329657e-05 1.46137206e-05 1.58050514e-22] [ 2.28329657e-05 -1.46137206e-05 -1.58050514e-22] [ 2.28329657e-05 1.46137206e-05 3.16101028e-22] [-2.28329657e-05 -1.46137206e-05 -3.16101028e-22] [ 1.92895937e-05 8.10454266e-06 -1.58050514e-22] [-1.92895937e-05 -8.10454266e-06 1.58050514e-22] [-1.92895937e-05 8.10454266e-06 1.58050514e-22] [ 1.92895937e-05 -8.10454266e-06 -1.58050514e-22] [ 6.07078113e-06 -1.15709993e-05 0.00000000e+00] [-6.07078113e-06 1.15709993e-05 0.00000000e+00] [-6.07078113e-06 -1.15709993e-05 0.00000000e+00] [ 6.07078113e-06 1.15709993e-05 0.00000000e+00] [-2.67603044e-05 -9.78468118e-06 0.00000000e+00] [ 2.67603044e-05 9.78468118e-06 0.00000000e+00] [ 2.67603044e-05 -9.78468118e-06 0.00000000e+00] [-2.67603044e-05 9.78468118e-06 0.00000000e+00] [ 4.72755136e-06 2.12281654e-05 1.58050514e-22] [-4.72755136e-06 -2.12281654e-05 -1.58050514e-22] [-4.72755136e-06 2.12281654e-05 3.16101028e-22] [ 4.72755136e-06 -2.12281654e-05 -3.16101028e-22] [-1.59953740e-06 4.32136163e-07 0.00000000e+00] [ 1.59953740e-06 -4.32136163e-07 0.00000000e+00] [ 1.59953740e-06 4.32136163e-07 0.00000000e+00] [-1.59953740e-06 -4.32136163e-07 0.00000000e+00] [-3.57168104e-06 -4.98552041e-06 1.58050514e-22] [ 3.57168104e-06 4.98552041e-06 -1.58050514e-22] [ 3.57168104e-06 -4.98552041e-06 -1.58050514e-22] [-3.57168104e-06 4.98552041e-06 1.58050514e-22] [-1.20953116e-05 -2.11742523e-05 1.58050514e-22] [ 1.20953116e-05 2.11742523e-05 -1.58050514e-22] [ 1.20953116e-05 -2.11742523e-05 1.58050514e-22] [-1.20953116e-05 2.11742523e-05 -1.58050514e-22] [ 1.90518962e-06 6.38951463e-06 1.10843565e-05] [-1.90518962e-06 -6.38951463e-06 1.10843565e-05] [-1.90518962e-06 6.38951463e-06 -1.10843565e-05] [ 1.90518962e-06 -6.38951463e-06 -1.10843565e-05] [-1.90518962e-06 -6.38951463e-06 -1.10843565e-05] [ 1.90518962e-06 6.38951463e-06 -1.10843565e-05] [ 1.90518962e-06 -6.38951463e-06 1.10843565e-05] [-1.90518962e-06 6.38951463e-06 1.10843565e-05] [-1.63886722e-05 5.68563850e-06 -1.57792296e-05] [ 1.63886722e-05 -5.68563850e-06 -1.57792296e-05] [ 1.63886722e-05 5.68563850e-06 1.57792296e-05] [-1.63886722e-05 -5.68563850e-06 1.57792296e-05] [ 1.63886722e-05 -5.68563850e-06 1.57792296e-05] [-1.63886722e-05 5.68563850e-06 1.57792296e-05] [-1.63886722e-05 -5.68563850e-06 -1.57792296e-05] [ 1.63886722e-05 5.68563850e-06 -1.57792296e-05]] stress = [3.75555718e-05 3.83314435e-05 3.84343654e-05 0.00000000e+00 0.00000000e+00 9.70308976e-40] energy per atom = -30.99734676971796 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B4_oP56_57_ac4d_4d2e, while relaxed is A3B4_cF56_227_ad_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.