element(s): ['Fe', 'O'] AFLOW prototype label: A3B4_hR14_166_acd_ch Parameter names: ['a', 'c/a', 'x2', 'x3', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0474855', '2.4682485', '0.62645831', '0.75524668', '0.75873255', '0.23286362'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.62645831] [0.5 0. 0.5 ] [0. 0. 0.75524668] [0.50862298 0.49137702 0.25010957]] spacegroup = 166 cell = [[6.0475, 0, 0], [-3.02375, 5.2372886293864, 0], [0, 0, 14.9267]] ========================================= Step Time Energy fmax BFGS: 0 13:11:41 -327.411543 8.489501 BFGS: 1 13:11:42 -334.314302 7.951782 BFGS: 2 13:11:43 -337.304549 8.001429 BFGS: 3 13:11:45 -339.439368 7.962818 BFGS: 4 13:11:46 -341.212623 7.904780 BFGS: 5 13:11:48 -342.779645 7.830500 BFGS: 6 13:11:49 -344.214985 7.747284 BFGS: 7 13:11:51 -345.557904 7.658094 BFGS: 8 13:11:52 -346.831880 7.564673 BFGS: 9 13:11:54 -348.052106 7.471092 BFGS: 10 13:11:55 -349.228813 7.376619 BFGS: 11 13:11:57 -350.369586 7.275582 BFGS: 12 13:11:58 -351.479606 7.172821 BFGS: 13 13:12:00 -352.562792 7.068479 BFGS: 14 13:12:01 -353.622140 6.962662 BFGS: 15 13:12:02 -354.660215 6.856260 BFGS: 16 13:12:04 -355.679025 6.747566 BFGS: 17 13:12:05 -356.679388 6.637457 BFGS: 18 13:12:07 -357.662341 6.525888 BFGS: 19 13:12:08 -358.628638 6.412795 BFGS: 20 13:12:10 -359.578790 6.298098 BFGS: 21 13:12:12 -360.513106 6.181698 BFGS: 22 13:12:14 -361.431719 6.063482 BFGS: 23 13:12:15 -362.334602 5.943323 BFGS: 24 13:12:17 -363.221588 5.821080 BFGS: 25 13:12:19 -364.092384 5.696598 BFGS: 26 13:12:20 -364.946862 5.572842 BFGS: 27 13:12:22 -365.784482 5.448008 BFGS: 28 13:12:24 -366.604700 5.315770 BFGS: 29 13:12:26 -367.406612 5.180868 BFGS: 30 13:12:27 -368.189623 5.043471 BFGS: 31 13:12:29 -368.953154 4.902307 BFGS: 32 13:12:31 -369.695771 4.757087 BFGS: 33 13:12:32 -370.416700 4.608291 BFGS: 34 13:12:34 -371.114950 4.455428 BFGS: 35 13:12:36 -371.789582 4.298426 BFGS: 36 13:12:37 -372.439607 4.137015 BFGS: 37 13:12:39 -373.064047 3.971037 BFGS: 38 13:12:40 -373.661913 3.800276 BFGS: 39 13:12:42 -374.232226 3.624567 BFGS: 40 13:12:44 -374.774012 3.443721 BFGS: 41 13:12:45 -375.286311 3.257582 BFGS: 42 13:12:47 -375.768179 3.065986 BFGS: 43 13:12:49 -376.218689 2.868798 BFGS: 44 13:12:51 -376.636935 2.665878 BFGS: 45 13:12:53 -377.022032 2.457118 BFGS: 46 13:12:54 -377.373120 2.242407 BFGS: 47 13:12:56 -377.689367 2.021680 BFGS: 48 13:12:57 -377.969969 1.794858 BFGS: 49 13:13:00 -378.214167 1.561954 BFGS: 50 13:13:01 -378.421243 1.322931 BFGS: 51 13:13:03 -378.590553 1.077981 BFGS: 52 13:13:05 -378.721547 0.827118 BFGS: 53 13:13:06 -378.813984 0.574157 BFGS: 54 13:13:08 -378.867849 0.314376 BFGS: 55 13:13:10 -378.884104 0.168934 BFGS: 56 13:13:12 -378.884727 0.159508 BFGS: 57 13:13:14 -378.891623 0.262695 BFGS: 58 13:13:16 -378.897576 0.437707 BFGS: 59 13:13:18 -378.905808 0.587336 BFGS: 60 13:13:20 -378.914921 0.718816 BFGS: 61 13:13:22 -378.924518 0.848599 BFGS: 62 13:13:24 -378.935533 0.969750 BFGS: 63 13:13:26 -378.945491 1.086748 BFGS: 64 13:13:28 -378.956310 1.203774 BFGS: 65 13:13:30 -378.972785 1.318402 BFGS: 66 13:13:32 -378.990160 1.436407 BFGS: 67 13:13:33 -379.007914 1.553802 BFGS: 68 13:13:35 -379.026734 1.671406 BFGS: 69 13:13:37 -379.047390 1.777001 BFGS: 70 13:13:38 -379.069484 1.858216 BFGS: 71 13:13:40 -379.108197 1.883172 BFGS: 72 13:13:42 -379.148200 1.892076 BFGS: 73 13:13:44 -379.189018 1.897061 BFGS: 74 13:13:46 -379.238481 1.884350 BFGS: 75 13:13:48 -379.299309 1.829219 BFGS: 76 13:13:50 -379.367908 1.745994 BFGS: 77 13:13:52 -379.442768 1.812882 BFGS: 78 13:13:54 -379.521855 1.907753 BFGS: 79 13:13:55 -379.590922 1.954100 BFGS: 80 13:13:57 -379.664063 1.994304 BFGS: 81 13:13:59 -379.741250 2.026813 BFGS: 82 13:14:01 -379.822327 2.054077 BFGS: 83 13:14:03 -379.906840 2.077214 BFGS: 84 13:14:04 -379.994423 2.097130 BFGS: 85 13:14:06 -380.084775 2.114494 BFGS: 86 13:14:08 -380.177657 2.129827 BFGS: 87 13:14:10 -380.272882 2.143534 BFGS: 88 13:14:12 -380.370302 2.155938 BFGS: 89 13:14:14 -380.469801 2.167299 BFGS: 90 13:14:16 -380.571289 2.177827 BFGS: 91 13:14:17 -380.674697 2.187696 BFGS: 92 13:14:19 -380.779971 2.197050 BFGS: 93 13:14:21 -380.887072 2.206006 BFGS: 94 13:14:23 -380.995972 2.214664 BFGS: 95 13:14:24 -381.106648 2.223107 BFGS: 96 13:14:26 -381.219089 2.231405 BFGS: 97 13:14:28 -381.333287 2.239616 BFGS: 98 13:14:30 -381.449238 2.247789 BFGS: 99 13:14:32 -381.567052 2.255811 BFGS: 100 13:14:33 -381.687791 2.265652 BFGS: 101 13:14:35 -381.809388 2.273846 BFGS: 102 13:14:37 -381.932781 2.282382 BFGS: 103 13:14:39 -382.058150 2.297231 BFGS: 104 13:14:41 -382.185143 2.304806 BFGS: 105 13:14:43 -382.314141 2.313344 BFGS: 106 13:14:44 -382.445121 2.322874 BFGS: 107 13:14:46 -382.578570 2.332929 BFGS: 108 13:14:48 -382.713433 2.341659 BFGS: 109 13:14:50 -382.852484 2.354692 BFGS: 110 13:14:52 -382.991693 2.363618 BFGS: 111 13:14:54 -383.133009 2.373797 BFGS: 112 13:14:56 -383.276084 2.382379 BFGS: 113 13:14:58 -383.421343 2.392964 BFGS: 114 13:14:59 -383.568264 2.403425 BFGS: 115 13:15:01 -383.717125 2.414038 BFGS: 116 13:15:03 -383.867879 2.424758 BFGS: 117 13:15:05 -384.020560 2.435590 BFGS: 118 13:15:06 -384.175164 2.446530 BFGS: 119 13:15:07 -384.331698 2.457571 BFGS: 120 13:15:08 -384.490161 2.468706 BFGS: 121 13:15:10 -384.650557 2.479928 BFGS: 122 13:15:12 -384.812941 2.496022 BFGS: 123 13:15:14 -384.977106 2.506638 BFGS: 124 13:15:16 -385.143360 2.517846 BFGS: 125 13:15:17 -385.311601 2.529010 BFGS: 126 13:15:19 -385.481783 2.540346 BFGS: 127 13:15:21 -385.653899 2.551718 BFGS: 128 13:15:24 -385.827937 2.563167 BFGS: 129 13:15:25 -386.003893 2.574656 BFGS: 130 13:15:27 -386.181762 2.586187 BFGS: 131 13:15:29 -386.361535 2.597741 BFGS: 132 13:15:31 -386.543208 2.609314 BFGS: 133 13:15:32 -386.726770 2.620893 BFGS: 134 13:15:34 -386.912215 2.632470 BFGS: 135 13:15:36 -387.099532 2.644036 BFGS: 136 13:15:38 -387.288711 2.655580 BFGS: 137 13:15:39 -387.479794 2.672851 BFGS: 138 13:15:40 -387.671648 2.681025 BFGS: 139 13:15:43 -387.866932 2.693692 BFGS: 140 13:15:46 -388.063302 2.704173 BFGS: 141 13:15:48 -388.262297 2.725442 BFGS: 142 13:15:50 -388.462399 2.735011 BFGS: 143 13:15:52 -388.664507 2.745722 BFGS: 144 13:15:53 -388.868469 2.755906 BFGS: 145 13:15:55 -389.074205 2.766435 BFGS: 146 13:15:56 -389.281698 2.776726 BFGS: 147 13:15:58 -389.490907 2.787101 BFGS: 148 13:16:00 -389.701822 2.797331 BFGS: 149 13:16:01 -389.914411 2.807534 BFGS: 150 13:16:03 -390.128943 2.817608 BFGS: 151 13:16:05 -390.347209 2.830123 BFGS: 152 13:16:06 -390.565692 2.838871 BFGS: 153 13:16:08 -390.787510 2.852343 BFGS: 154 13:16:10 -391.008687 2.860750 BFGS: 155 13:16:11 -391.232544 2.871737 BFGS: 156 13:16:13 -391.457200 2.880785 BFGS: 157 13:16:15 -391.684513 2.891627 BFGS: 158 13:16:17 -391.912322 2.900437 BFGS: 159 13:16:18 -392.142025 2.910050 BFGS: 160 13:16:20 -392.372746 2.918740 BFGS: 161 13:16:22 -392.605050 2.927611 BFGS: 162 13:16:23 -392.838519 2.935962 BFGS: 163 13:16:25 -393.073392 2.944235 BFGS: 164 13:16:27 -393.309452 2.952142 BFGS: 165 13:16:29 -393.546796 2.959859 BFGS: 166 13:16:30 -393.785299 2.967266 BFGS: 167 13:16:31 -394.024990 2.974428 BFGS: 168 13:16:32 -394.265786 2.981295 BFGS: 169 13:16:33 -394.507684 2.987888 BFGS: 170 13:16:35 -394.750620 2.994184 BFGS: 171 13:16:37 -394.994572 3.000184 BFGS: 172 13:16:38 -395.239486 3.005878 BFGS: 173 13:16:40 -395.485331 3.011260 BFGS: 174 13:16:42 -395.732228 3.015872 BFGS: 175 13:16:44 -395.980668 3.021612 BFGS: 176 13:16:46 -396.229156 3.025758 BFGS: 177 13:16:48 -396.478795 3.030349 BFGS: 178 13:16:50 -396.728734 3.033935 BFGS: 179 13:16:51 -396.979597 3.037603 BFGS: 180 13:16:53 -397.230807 3.040540 BFGS: 181 13:16:55 -397.482754 3.043347 BFGS: 182 13:16:58 -397.735023 3.045565 BFGS: 183 13:16:59 -397.987872 3.047528 BFGS: 184 13:17:01 -398.240981 3.048973 BFGS: 185 13:17:03 -398.494527 3.050084 BFGS: 186 13:17:05 -398.748499 3.049975 BFGS: 187 13:17:07 -399.005414 3.053863 BFGS: 188 13:17:09 -399.259011 3.051099 BFGS: 189 13:17:11 -399.516756 3.055788 BFGS: 190 13:17:12 -399.782233 3.073493 BFGS: 191 13:17:14 -400.048749 3.094220 BFGS: 192 13:17:15 -400.313968 3.124095 BFGS: 193 13:17:17 -400.577332 3.150400 BFGS: 194 13:17:18 -400.838975 3.171735 BFGS: 195 13:17:20 -401.098752 3.200192 BFGS: 196 13:17:21 -401.354940 3.229818 BFGS: 197 13:17:23 -401.605436 3.273970 BFGS: 198 13:17:24 -401.844080 3.326214 BFGS: 199 13:17:26 -402.063429 3.420298 BFGS: 200 13:17:28 -402.341742 3.451819 BFGS: 201 13:17:30 -402.606142 3.520353 BFGS: 202 13:17:32 -402.871827 3.580145 BFGS: 203 13:17:34 -403.142616 3.646443 BFGS: 204 13:17:36 -403.415579 3.703948 BFGS: 205 13:17:38 -403.683730 3.766688 BFGS: 206 13:17:39 -403.945763 3.813456 BFGS: 207 13:17:41 -404.207341 3.854972 BFGS: 208 13:17:42 -404.463233 3.888052 BFGS: 209 13:17:44 -404.716082 3.918305 BFGS: 210 13:17:46 -404.965395 3.943265 BFGS: 211 13:17:47 -405.211740 3.964333 BFGS: 212 13:17:49 -405.454850 3.980705 BFGS: 213 13:17:50 -405.694896 3.993168 BFGS: 214 13:17:52 -405.931913 4.001618 BFGS: 215 13:17:54 -406.166010 4.010577 BFGS: 216 13:17:57 -406.396837 4.011465 BFGS: 217 13:17:59 -406.625181 4.009085 BFGS: 218 13:18:00 -406.850659 4.003392 BFGS: 219 13:18:02 -407.073261 3.994552 BFGS: 220 13:18:04 -407.292978 3.982646 BFGS: 221 13:18:05 -407.510013 3.973018 BFGS: 222 13:18:06 -407.723970 3.955580 BFGS: 223 13:18:08 -407.935289 3.935091 BFGS: 224 13:18:09 -408.143619 3.911898 BFGS: 225 13:18:10 -408.348988 3.886167 BFGS: 226 13:18:13 -408.551359 3.857910 BFGS: 227 13:18:15 -408.750711 3.827242 BFGS: 228 13:18:18 -408.947014 3.794212 BFGS: 229 13:18:20 -409.140240 3.758900 BFGS: 230 13:18:22 -409.330360 3.721365 BFGS: 231 13:18:24 -409.517345 3.681675 BFGS: 232 13:18:26 -409.701167 3.639888 BFGS: 233 13:18:28 -409.881796 3.596065 BFGS: 234 13:18:30 -410.059206 3.550263 BFGS: 235 13:18:32 -410.233369 3.502539 BFGS: 236 13:18:33 -410.404260 3.452949 BFGS: 237 13:18:36 -410.571912 3.401360 BFGS: 238 13:18:37 -410.736294 3.348551 BFGS: 239 13:18:39 -410.897361 3.293916 BFGS: 240 13:18:41 -411.055051 3.237621 BFGS: 241 13:18:42 -411.209359 3.179719 BFGS: 242 13:18:44 -411.360265 3.120259 BFGS: 243 13:18:46 -411.507756 3.059302 BFGS: 244 13:18:47 -411.651819 2.996900 BFGS: 245 13:18:50 -411.792441 2.933110 BFGS: 246 13:18:51 -411.929614 2.867991 BFGS: 247 13:18:53 -412.063330 2.801599 BFGS: 248 13:18:54 -412.193585 2.733994 BFGS: 249 13:18:56 -412.320377 2.665237 BFGS: 250 13:18:59 -412.443703 2.595390 BFGS: 251 13:19:01 -412.563567 2.524517 BFGS: 252 13:19:03 -412.679973 2.452683 BFGS: 253 13:19:05 -412.792927 2.379956 BFGS: 254 13:19:07 -412.902462 2.308162 BFGS: 255 13:19:09 -413.008379 2.233908 BFGS: 256 13:19:11 -413.111056 2.158828 BFGS: 257 13:19:13 -413.210380 2.083252 BFGS: 258 13:19:14 -413.306319 2.007121 BFGS: 259 13:19:16 -413.398915 1.930580 BFGS: 260 13:19:18 -413.488183 1.853686 BFGS: 261 13:19:19 -413.574162 1.776548 BFGS: 262 13:19:21 -413.656882 1.699253 BFGS: 263 13:19:22 -413.736419 1.621419 BFGS: 264 13:19:23 -413.812774 1.544454 BFGS: 265 13:19:25 -413.886108 1.467115 BFGS: 266 13:19:27 -413.956339 1.391070 BFGS: 267 13:19:29 -414.023433 1.315161 BFGS: 268 13:19:31 -414.087591 1.239787 BFGS: 269 13:19:33 -414.148990 1.172952 BFGS: 270 13:19:34 -414.207732 1.099654 BFGS: 271 13:19:36 -414.265315 1.027136 BFGS: 272 13:19:38 -414.319463 0.958484 BFGS: 273 13:19:40 -414.371363 0.890422 BFGS: 274 13:19:42 -414.420790 0.823491 BFGS: 275 13:19:44 -414.468082 0.758269 BFGS: 276 13:19:46 -414.513340 0.694883 BFGS: 277 13:19:48 -414.556764 0.633603 BFGS: 278 13:19:50 -414.598615 0.577050 BFGS: 279 13:19:52 -414.639032 0.520515 BFGS: 280 13:19:54 -414.678253 0.466820 BFGS: 281 13:19:55 -414.716475 0.416055 BFGS: 282 13:19:57 -414.753988 0.417388 BFGS: 283 13:19:59 -414.791064 0.424642 BFGS: 284 13:20:02 -414.828007 0.435322 BFGS: 285 13:20:04 -414.865119 0.449748 BFGS: 286 13:20:06 -414.902690 0.468092 BFGS: 287 13:20:08 -414.941575 0.488778 BFGS: 288 13:20:10 -414.983064 0.512954 BFGS: 289 13:20:12 -415.029295 0.534305 BFGS: 290 13:20:14 -415.080730 0.561939 BFGS: 291 13:20:15 -415.139298 0.591208 BFGS: 292 13:20:17 -415.207025 0.626049 BFGS: 293 13:20:19 -415.286435 0.666119 BFGS: 294 13:20:21 -415.380569 0.713561 BFGS: 295 13:20:22 -415.493257 0.769654 BFGS: 296 13:20:24 -415.629437 0.836822 BFGS: 297 13:20:25 -415.795542 0.917538 BFGS: 298 13:20:27 -415.999766 1.016012 BFGS: 299 13:20:29 -416.253282 1.136528 BFGS: 300 13:20:31 -416.571204 1.285500 BFGS: 301 13:20:33 -416.974139 1.470663 BFGS: 302 13:20:34 -417.490361 1.702329 BFGS: 303 13:20:36 -418.158902 1.994439 BFGS: 304 13:20:37 -419.032757 2.359801 BFGS: 305 13:20:38 -420.181932 2.866211 BFGS: 306 13:20:40 -421.696385 3.516373 BFGS: 307 13:20:42 -423.676938 4.278546 BFGS: 308 13:20:44 -426.213771 5.154371 BFGS: 309 13:20:46 -429.308494 6.120869 BFGS: 310 13:20:47 -432.753440 7.124666 BFGS: 311 13:20:49 -435.972119 8.034733 BFGS: 312 13:20:51 -438.345251 8.711504 BFGS: 313 13:20:53 -439.748968 9.081777 BFGS: 314 13:20:55 -440.551630 9.212785 BFGS: 315 13:20:56 -441.101936 9.142438 BFGS: 316 13:20:58 -441.576386 9.044540 BFGS: 317 13:21:00 -442.010920 8.850609 BFGS: 318 13:21:02 -442.436612 8.662215 BFGS: 319 13:21:04 -442.856411 8.443881 BFGS: 320 13:21:05 -443.275059 8.221449 BFGS: 321 13:21:07 -443.692327 7.993511 BFGS: 322 13:21:09 -444.109253 7.770683 BFGS: 323 13:21:10 -444.526015 7.543762 BFGS: 324 13:21:12 -444.942308 7.319126 BFGS: 325 13:21:14 -445.358978 7.102602 BFGS: 326 13:21:16 -445.775933 6.885678 BFGS: 327 13:21:18 -446.194215 6.673599 BFGS: 328 13:21:19 -446.614525 6.466519 BFGS: 329 13:21:21 -447.037771 6.265502 BFGS: 330 13:21:22 -447.464670 6.069633 BFGS: 331 13:21:23 -447.895778 5.878558 BFGS: 332 13:21:25 -448.331604 5.692797 BFGS: 333 13:21:27 -448.772591 5.511618 BFGS: 334 13:21:28 -449.219179 5.336032 BFGS: 335 13:21:31 -449.671192 5.165101 BFGS: 336 13:21:32 -450.129007 4.999752 BFGS: 337 13:21:34 -450.591757 4.837190 BFGS: 338 13:21:35 -451.059021 4.678293 BFGS: 339 13:21:37 -451.530360 4.522796 BFGS: 340 13:21:38 -452.005332 4.370447 BFGS: 341 13:21:40 -452.483500 4.221012 BFGS: 342 13:21:42 -452.964438 4.074280 BFGS: 343 13:21:44 -453.447731 3.930062 BFGS: 344 13:21:45 -453.932975 3.869621 BFGS: 345 13:21:47 -454.419777 3.916054 BFGS: 346 13:21:49 -454.907759 3.957414 BFGS: 347 13:21:51 -455.396623 3.996507 BFGS: 348 13:21:52 -455.886262 4.028276 BFGS: 349 13:21:54 -456.376220 4.055748 BFGS: 350 13:21:55 -456.866869 4.080223 BFGS: 351 13:21:57 -457.357964 4.114142 BFGS: 352 13:21:58 -457.849226 4.132196 BFGS: 353 13:22:01 -458.340077 4.148006 BFGS: 354 13:22:02 -458.830404 4.162100 BFGS: 355 13:22:04 -459.320202 4.175164 BFGS: 356 13:22:06 -459.809560 4.187898 BFGS: 357 13:22:08 -460.298649 4.201012 BFGS: 358 13:22:09 -460.787719 4.215212 BFGS: 359 13:22:10 -461.277469 4.233889 BFGS: 360 13:22:12 -461.768215 4.255094 BFGS: 361 13:22:14 -462.259357 4.277713 BFGS: 362 13:22:16 -462.752395 4.303513 BFGS: 363 13:22:18 -463.247967 4.333015 BFGS: 364 13:22:19 -463.746606 4.366570 BFGS: 365 13:22:21 -464.248768 4.404407 BFGS: 366 13:22:22 -464.754950 4.450266 BFGS: 367 13:22:24 -465.265581 4.496391 BFGS: 368 13:22:25 -465.780968 4.546052 BFGS: 369 13:22:27 -466.295333 4.598524 BFGS: 370 13:22:28 -466.809737 4.652191 BFGS: 371 13:22:30 -467.324317 4.705905 BFGS: 372 13:22:31 -467.839147 4.758319 BFGS: 373 13:22:33 -468.354504 4.812780 BFGS: 374 13:22:34 -468.870427 4.857220 BFGS: 375 13:22:36 -469.386334 4.894471 BFGS: 376 13:22:38 -469.901781 4.921798 BFGS: 377 13:22:39 -470.416129 4.935887 BFGS: 378 13:22:41 -470.929376 4.948001 BFGS: 379 13:22:42 -471.439434 4.929757 BFGS: 380 13:22:43 -471.945164 4.874678 BFGS: 381 13:22:45 -472.443803 4.781944 BFGS: 382 13:22:47 -472.932109 4.639804 BFGS: 383 13:22:48 -473.405600 4.432159 BFGS: 384 13:22:49 -473.857844 4.136405 BFGS: 385 13:22:51 -474.279403 3.725164 BFGS: 386 13:22:53 -474.656189 3.141157 BFGS: 387 13:22:54 -474.966322 2.321617 BFGS: 388 13:22:56 -475.177594 1.845880 BFGS: 389 13:22:57 -475.259833 1.894960 BFGS: 390 13:22:59 -475.305308 1.941804 BFGS: 391 13:23:01 -475.514967 1.895560 BFGS: 392 13:23:02 -475.663695 1.682255 BFGS: 393 13:23:04 -475.801183 1.408652 BFGS: 394 13:23:05 -475.924564 1.097883 BFGS: 395 13:23:07 -476.024677 0.804893 BFGS: 396 13:23:10 -476.092302 0.534152 BFGS: 397 13:23:12 -476.117671 0.232527 BFGS: 398 13:23:13 -476.118135 0.222423 BFGS: 399 13:23:15 -476.118449 0.208555 BFGS: 400 13:23:17 -476.118521 0.205504 BFGS: 401 13:23:18 -476.118757 0.194231 BFGS: 402 13:23:20 -476.118838 0.192011 BFGS: 403 13:23:21 -476.119100 0.187479 BFGS: 404 13:23:23 -476.119532 0.181060 BFGS: 405 13:23:25 -476.120685 0.212492 BFGS: 406 13:23:26 -476.122914 0.281796 BFGS: 407 13:23:28 -476.126287 0.284074 BFGS: 408 13:23:30 -476.128995 0.168384 BFGS: 409 13:23:31 -476.129868 0.042051 BFGS: 410 13:23:33 -476.129957 0.002824 BFGS: 411 13:23:34 -476.129959 0.000379 BFGS: 412 13:23:36 -476.129959 0.000034 BFGS: 413 13:23:37 -476.129959 0.000002 BFGS: 414 13:23:38 -476.129959 0.000001 BFGS: 415 13:23:40 -476.129959 0.000000 BFGS: 416 13:23:42 -476.129959 0.000000 BFGS: 417 13:23:44 -476.129959 0.000000 Minimization converged after 417 steps. Maximum force component: 9.726578617818694e-09 eV/Angstrom Maximum stress component: 1.1769901250035666e-10 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', '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] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [1.10509794e-16 6.27028310e-30 5.65067396e-01] [6.02503902e-17 8.47937246e-17 4.34932604e-01] [6.66666667e-01 3.33333333e-01 8.98400730e-01] [6.66666667e-01 3.33333333e-01 7.68265937e-01] [3.33333333e-01 6.66666667e-01 2.31734063e-01] [3.33333333e-01 6.66666667e-01 1.01599270e-01] [5.00000000e-01 4.53389701e-30 5.00000000e-01] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [1.10920844e-16 0.00000000e+00 7.61147038e-01] [3.59461954e-17 2.02578377e-30 2.38852962e-01] [6.66666667e-01 3.33333333e-01 9.44803712e-02] [6.66666667e-01 3.33333333e-01 5.72186295e-01] [3.33333333e-01 6.66666667e-01 4.27813705e-01] [3.33333333e-01 6.66666667e-01 9.05519629e-01] [5.73481470e-01 4.26518530e-01 2.43717845e-01] [5.73481470e-01 1.46962941e-01 2.43717845e-01] [8.53037059e-01 4.26518530e-01 2.43717845e-01] [4.26518530e-01 5.73481470e-01 7.56282155e-01] [1.46962941e-01 5.73481470e-01 7.56282155e-01] [4.26518530e-01 8.53037059e-01 7.56282155e-01] [2.40148137e-01 7.59851863e-01 5.77051178e-01] [2.40148137e-01 4.80296274e-01 5.77051178e-01] [5.19703726e-01 7.59851863e-01 5.77051178e-01] [9.31851963e-02 9.06814804e-01 8.96154888e-02] [8.13629607e-01 9.06814804e-01 8.96154888e-02] [9.31851963e-02 1.86370393e-01 8.96154888e-02] [9.06814804e-01 9.31851963e-02 9.10384511e-01] [9.06814804e-01 8.13629607e-01 9.10384511e-01] [1.86370393e-01 9.31851963e-02 9.10384511e-01] [7.59851863e-01 2.40148137e-01 4.22948822e-01] [4.80296274e-01 2.40148137e-01 4.22948822e-01] [7.59851863e-01 5.19703726e-01 4.22948822e-01]] cellpar = Cell([[4.721348006805552, 4.99531563922236e-16, -3.444924274512527e-15], [-2.3606740034027762, 4.088807314000594, -2.7532284872659377e-15], [-5.686715640689328e-15, -4.595258735612953e-15, 19.85614458423055]]) forces = [[-2.06915937e-31 -3.24413224e-45 1.39233211e-29] [-6.20747810e-31 -9.73239673e-45 4.17699632e-29] [-7.97516026e-45 -6.44447994e-45 2.78466421e-29] [-2.12152502e-25 -1.71446859e-25 7.40804474e-10] [ 2.12153950e-25 1.71459761e-25 -7.40804474e-10] [-2.12160364e-25 -1.71448293e-25 7.40804474e-10] [ 2.12147536e-25 1.71449726e-25 -7.40804474e-10] [-2.12152502e-25 -1.71449726e-25 7.40804474e-10] [ 2.12160778e-25 1.71449726e-25 -7.40804474e-10] [ 3.97278599e-29 -4.58737812e-29 2.12269909e-44] [-2.97958949e-29 5.73422265e-30 1.74041513e-29] [-7.28344098e-29 -1.14684453e-29 6.96166053e-30] [-7.11790823e-29 5.16080038e-29 6.96166053e-30] [ 2.64852399e-29 -5.73422265e-30 6.96166053e-30] [ 4.96598248e-29 -5.73422265e-29 2.65337386e-44] [ 3.97278599e-29 -4.58737812e-29 2.12269909e-44] [-2.97958949e-29 5.73422265e-30 1.39233211e-29] [-7.28344098e-29 -1.14684453e-29 1.39233211e-29] [-6.67002857e-25 -5.38976032e-25 2.32893772e-09] [ 6.67008444e-25 5.38977465e-25 -2.32893772e-09] [-6.66990856e-25 -5.38983916e-25 2.32893772e-09] [ 6.67003271e-25 5.38978182e-25 -2.32893772e-09] [-6.67002857e-25 -5.38977465e-25 2.32893772e-09] [ 6.67002857e-25 5.38977465e-25 -2.32893772e-09] [ 8.42346417e-09 -4.86328931e-09 3.97364501e-09] [-1.23130930e-24 9.72657862e-09 3.97364501e-09] [-8.42346417e-09 -4.86328931e-09 3.97364501e-09] [-8.42346417e-09 4.86328931e-09 -3.97364501e-09] [ 8.42346417e-09 4.86328931e-09 -3.97364501e-09] [ 3.18401307e-24 -9.72657862e-09 -3.97364501e-09] [ 8.42346417e-09 -4.86328931e-09 3.97364501e-09] [-3.86202241e-24 9.72657862e-09 3.97364501e-09] [-8.42346417e-09 -4.86328931e-09 3.97364501e-09] [-8.42346417e-09 4.86328931e-09 -3.97364501e-09] [ 8.42346417e-09 4.86328931e-09 -3.97364501e-09] [ 2.05848991e-24 -9.72657862e-09 -3.97364501e-09] [ 8.42346417e-09 -4.86328931e-09 3.97364501e-09] [-2.05848991e-24 9.72657862e-09 3.97364501e-09] [-8.42346417e-09 -4.86328931e-09 3.97364501e-09] [-8.42346417e-09 4.86328931e-09 -3.97364501e-09] [ 8.42346417e-09 4.86328931e-09 -3.97364501e-09] [ 2.05848991e-24 -9.72657862e-09 -3.97364501e-09]] stress = [ 1.17699013e-10 1.17699013e-10 4.14175003e-11 1.57188418e-25 -8.26256425e-26 -7.06511679e-26] energy per atom = -11.336427605594665 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0