element(s): ['Fe', 'O'] AFLOW prototype label: A3B4_oP28_57_de_cde Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.9511', '3.3136119', '3.3872793', '0.74902933', '0.74815718', '0.37033396', '0.24782972', '0.21387772', '0.24909619', '0.11833693', '0.075820916', '0.25046931', '0.47887918', '0.11305171'] model name: Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'O', 'O', 'O'] representative atom coordinates = [[0.74815718 0.37033396 0.25 ] [0.24909619 0.11833693 0.07582092] [0.74902933 0.25 0. ] [0.24782972 0.21387772 0.25 ] [0.25046931 0.47887918 0.11305171]] spacegroup = 57 cell = [[2.9511, 0, 0], [0, 9.7788, 0], [0, 0, 9.9962]] ========================================= Step Time Energy fmax BFGS: 0 12:14:22 -129.690089 0.899533 BFGS: 1 12:14:22 -129.789704 0.891152 BFGS: 2 12:14:23 -130.065665 0.860726 BFGS: 3 12:14:24 -130.220495 0.833431 BFGS: 4 12:14:25 -130.304671 0.812393 BFGS: 5 12:14:25 -130.364554 0.798686 BFGS: 6 12:14:25 -130.426415 0.790978 BFGS: 7 12:14:25 -130.495024 0.784475 BFGS: 8 12:14:26 -130.569412 0.776707 BFGS: 9 12:14:26 -130.648173 0.766178 BFGS: 10 12:14:28 -130.730132 0.751935 BFGS: 11 12:14:28 -130.812765 0.717552 BFGS: 12 12:14:29 -130.898259 0.695203 BFGS: 13 12:14:29 -130.984416 0.710801 BFGS: 14 12:14:30 -131.070720 0.717576 BFGS: 15 12:14:31 -131.156808 0.714275 BFGS: 16 12:14:31 -131.242458 0.699435 BFGS: 17 12:14:32 -131.327511 0.671473 BFGS: 18 12:14:32 -131.411733 0.628799 BFGS: 19 12:14:33 -131.494606 0.569980 BFGS: 20 12:14:34 -131.573524 0.487547 BFGS: 21 12:14:35 -131.649780 0.416416 BFGS: 22 12:14:36 -131.718661 0.340824 BFGS: 23 12:14:37 -131.777913 0.310562 BFGS: 24 12:14:39 -131.825540 0.322491 BFGS: 25 12:14:40 -131.863410 0.297824 BFGS: 26 12:14:41 -131.892694 0.279074 BFGS: 27 12:14:41 -131.933263 0.248939 BFGS: 28 12:14:42 -131.970777 0.327058 BFGS: 29 12:14:42 -132.000050 0.368700 BFGS: 30 12:14:43 -132.027234 0.339362 BFGS: 31 12:14:44 -132.053706 0.278312 BFGS: 32 12:14:44 -132.078670 0.214116 BFGS: 33 12:14:45 -132.103104 0.207411 BFGS: 34 12:14:46 -132.125131 0.198598 BFGS: 35 12:14:46 -132.144704 0.169877 BFGS: 36 12:14:47 -132.159999 0.181067 BFGS: 37 12:14:47 -132.167910 0.182885 BFGS: 38 12:14:49 -132.180063 0.182117 BFGS: 39 12:14:50 -132.188303 0.186323 BFGS: 40 12:14:51 -132.196757 0.182705 BFGS: 41 12:14:53 -132.203792 0.168878 BFGS: 42 12:14:54 -132.212216 0.158971 BFGS: 43 12:14:54 -132.223436 0.157915 BFGS: 44 12:14:55 -132.232762 0.169325 BFGS: 45 12:14:56 -132.241051 0.165383 BFGS: 46 12:14:57 -132.246873 0.177034 BFGS: 47 12:14:59 -132.252052 0.198411 BFGS: 48 12:15:00 -132.259078 0.222145 BFGS: 49 12:15:02 -132.267664 0.241710 BFGS: 50 12:15:05 -132.278104 0.258805 BFGS: 51 12:15:08 -132.289605 0.277759 BFGS: 52 12:15:10 -132.301198 0.288815 BFGS: 53 12:15:13 -132.312944 0.299369 BFGS: 54 12:15:14 -132.324845 0.309949 BFGS: 55 12:15:18 -132.336665 0.320382 BFGS: 56 12:15:20 -132.348473 0.330802 BFGS: 57 12:15:22 -132.360278 0.341222 BFGS: 58 12:15:24 -132.372123 0.351654 BFGS: 59 12:15:27 -132.384035 0.362066 BFGS: 60 12:15:30 -132.396040 0.372407 BFGS: 61 12:15:31 -132.408156 0.382606 BFGS: 62 12:15:32 -132.420398 0.392580 BFGS: 63 12:15:33 -132.432775 0.402241 BFGS: 64 12:15:35 -132.445293 0.411498 BFGS: 65 12:15:38 -132.457954 0.420258 BFGS: 66 12:15:39 -132.470757 0.428429 BFGS: 67 12:15:40 -132.483521 0.429757 BFGS: 68 12:15:41 -132.497249 0.436729 BFGS: 69 12:15:42 -132.510419 0.442489 BFGS: 70 12:15:44 -132.523757 0.447365 BFGS: 71 12:15:46 -132.537034 0.451136 BFGS: 72 12:15:48 -132.550400 0.453896 BFGS: 73 12:15:50 -132.563704 0.455550 BFGS: 74 12:15:52 -132.576422 0.454265 BFGS: 75 12:15:55 -132.589834 0.452917 BFGS: 76 12:15:57 -132.603030 0.450773 BFGS: 77 12:15:58 -132.616512 0.447916 BFGS: 78 12:15:59 -132.629938 0.444127 BFGS: 79 12:16:00 -132.643515 0.439459 BFGS: 80 12:16:02 -132.657124 0.433874 BFGS: 81 12:16:03 -132.670883 0.427438 BFGS: 82 12:16:05 -132.684765 0.426391 BFGS: 83 12:16:07 -132.698865 0.437609 BFGS: 84 12:16:08 -132.713200 0.448562 BFGS: 85 12:16:09 -132.727868 0.459241 BFGS: 86 12:16:11 -132.742906 0.469638 BFGS: 87 12:16:12 -132.758215 0.476642 BFGS: 88 12:16:14 -132.772696 0.487896 BFGS: 89 12:16:15 -132.789860 0.497967 BFGS: 90 12:16:17 -132.806299 0.507170 BFGS: 91 12:16:19 -132.824634 0.516149 BFGS: 92 12:16:21 -132.843002 0.524145 BFGS: 93 12:16:23 -132.862946 0.531894 BFGS: 94 12:16:26 -132.883314 0.538778 BFGS: 95 12:16:28 -132.905784 0.546543 BFGS: 96 12:16:30 -132.927415 0.551778 BFGS: 97 12:16:31 -132.951491 0.558145 BFGS: 98 12:16:32 -132.975855 0.560104 BFGS: 99 12:16:33 -133.000076 0.565444 BFGS: 100 12:16:34 -133.032465 0.570015 BFGS: 101 12:16:36 -133.059737 0.569970 BFGS: 102 12:16:38 -133.089171 0.572503 BFGS: 103 12:16:39 -133.120292 0.572472 BFGS: 104 12:16:40 -133.153552 0.571294 BFGS: 105 12:16:41 -133.188809 0.568038 BFGS: 106 12:16:42 -133.226576 0.562632 BFGS: 107 12:16:43 -133.267201 0.554238 BFGS: 108 12:16:44 -133.311620 0.541698 BFGS: 109 12:16:45 -133.361214 0.525157 BFGS: 110 12:16:46 -133.410941 0.494856 BFGS: 111 12:16:47 -133.446061 0.468088 BFGS: 112 12:16:48 -133.472998 0.444129 BFGS: 113 12:16:49 -133.497469 0.432126 BFGS: 114 12:16:50 -133.520711 0.423395 BFGS: 115 12:16:51 -133.543225 0.411719 BFGS: 116 12:16:52 -133.565088 0.397587 BFGS: 117 12:16:54 -133.586353 0.381036 BFGS: 118 12:16:56 -133.607050 0.362381 BFGS: 119 12:16:58 -133.627273 0.341754 BFGS: 120 12:17:00 -133.647145 0.319388 BFGS: 121 12:17:01 -133.666829 0.295422 BFGS: 122 12:17:04 -133.686492 0.270015 BFGS: 123 12:17:06 -133.706149 0.237003 BFGS: 124 12:17:09 -133.724803 0.213589 BFGS: 125 12:17:11 -133.744698 0.207557 BFGS: 126 12:17:12 -133.763338 0.200632 BFGS: 127 12:17:13 -133.783490 0.190478 BFGS: 128 12:17:14 -133.800303 0.189982 BFGS: 129 12:17:15 -133.817822 0.180863 BFGS: 130 12:17:16 -133.835826 0.158398 BFGS: 131 12:17:17 -133.850677 0.189557 BFGS: 132 12:17:19 -133.863432 0.182686 BFGS: 133 12:17:20 -133.878137 0.163231 BFGS: 134 12:17:22 -133.888475 0.154402 BFGS: 135 12:17:23 -133.897035 0.156180 BFGS: 136 12:17:25 -133.904418 0.146584 BFGS: 137 12:17:27 -133.910652 0.123916 BFGS: 138 12:17:28 -133.914512 0.091519 BFGS: 139 12:17:29 -133.917141 0.069653 BFGS: 140 12:17:32 -133.920237 0.044247 BFGS: 141 12:17:33 -133.921657 0.056953 BFGS: 142 12:17:36 -133.923099 0.027997 BFGS: 143 12:17:38 -133.923485 0.021569 BFGS: 144 12:17:39 -133.923793 0.019149 BFGS: 145 12:17:41 -133.923859 0.016441 BFGS: 146 12:17:43 -133.924018 0.007994 BFGS: 147 12:17:44 -133.924045 0.008258 BFGS: 148 12:17:45 -133.924043 0.008799 BFGS: 149 12:17:47 -133.924041 0.008680 BFGS: 150 12:17:48 -133.924040 0.019352 BFGS: 151 12:17:49 -133.923936 0.010566 BFGS: 152 12:17:49 -133.924030 0.008698 BFGS: 153 12:17:50 -133.924035 0.008678 BFGS: 154 12:17:51 -133.924039 0.008621 BFGS: 155 12:17:53 -133.924035 0.018264 BFGS: 156 12:17:54 -133.924035 0.008713 BFGS: 157 12:17:55 -133.924031 0.008778 BFGS: 158 12:17:56 -133.924026 0.017755 BFGS: 159 12:17:57 -133.924023 0.008932 BFGS: 160 12:17:58 -133.924027 0.008879 BFGS: 161 12:18:00 -133.924032 0.008794 BFGS: 162 12:18:01 -133.924033 0.017935 BFGS: 163 12:18:02 -133.924032 0.017859 BFGS: 164 12:18:02 -133.924008 0.009239 BFGS: 165 12:18:03 -133.924021 0.009001 BFGS: 166 12:18:04 -133.924033 0.008710 BFGS: 167 12:18:05 -133.924034 0.018049 BFGS: 168 12:18:06 -133.924031 0.008711 BFGS: 169 12:18:07 -133.924030 0.008711 BFGS: 170 12:18:08 -133.924026 0.018031 BFGS: 171 12:18:10 -133.924029 0.008706 BFGS: 172 12:18:11 -133.924028 0.017991 BFGS: 173 12:18:12 -133.924028 0.008705 BFGS: 174 12:18:14 -133.924028 0.017983 BFGS: 175 12:18:15 -133.924028 0.017985 BFGS: 176 12:18:17 -133.924029 0.008750 BFGS: 177 12:18:19 -133.924029 0.008736 BFGS: 178 12:18:21 -133.924029 0.008722 BFGS: 179 12:18:23 -133.924029 0.017943 BFGS: 180 12:18:26 -133.924029 0.008725 BFGS: 181 12:18:28 -133.924029 0.008729 BFGS: 182 12:18:30 -133.924030 0.017898 BFGS: 183 12:18:32 -133.924030 0.017896 BFGS: 184 12:18:34 -133.924031 0.008733 BFGS: 185 12:18:36 -133.924031 0.008745 BFGS: 186 12:18:38 -133.924031 0.008764 BFGS: 187 12:18:40 -133.924031 0.008770 BFGS: 188 12:18:42 -133.924032 0.008781 BFGS: 189 12:18:44 -133.924034 0.008769 BFGS: 190 12:18:47 -133.924037 0.008681 BFGS: 191 12:18:50 -133.924043 0.008391 BFGS: 192 12:18:52 -133.924053 0.007677 BFGS: 193 12:18:55 -133.924062 0.006543 BFGS: 194 12:18:57 -133.924063 0.005640 BFGS: 195 12:18:58 -133.924062 0.005437 BFGS: 196 12:18:59 -133.924061 0.005479 BFGS: 197 12:19:00 -133.924061 0.005491 BFGS: 198 12:19:01 -133.924060 0.005478 BFGS: 199 12:19:02 -133.924059 0.005439 BFGS: 200 12:19:03 -133.924057 0.005364 BFGS: 201 12:19:04 -133.924055 0.005225 BFGS: 202 12:19:04 -133.924053 0.004948 BFGS: 203 12:19:06 -133.924050 0.004392 BFGS: 204 12:19:07 -133.924044 0.013232 BFGS: 205 12:19:08 -133.924056 0.004316 BFGS: 206 12:19:10 -133.924061 0.004346 BFGS: 207 12:19:13 -133.924062 0.012605 BFGS: 208 12:19:16 -133.924069 0.012286 BFGS: 209 12:19:18 -133.923933 0.007433 BFGS: 210 12:19:19 -133.924023 0.005959 BFGS: 211 12:19:20 -133.924058 0.012723 BFGS: 212 12:19:21 -133.924057 0.005295 BFGS: 213 12:19:22 -133.924071 0.004861 BFGS: 214 12:19:22 -133.924024 0.014382 BFGS: 215 12:19:24 -133.924069 0.012344 BFGS: 216 12:19:26 -133.923827 0.012126 BFGS: 217 12:19:27 -133.923995 0.008004 BFGS: 218 12:19:29 -133.924013 0.014850 BFGS: 219 12:19:30 -133.924052 0.005864 BFGS: 220 12:19:31 -133.924073 0.004757 BFGS: 221 12:19:32 -133.923992 0.015885 BFGS: 222 12:19:33 -133.924063 0.012711 BFGS: 223 12:19:34 -133.923801 0.014627 BFGS: 224 12:19:35 -133.923991 0.008801 BFGS: 225 12:19:37 -133.923987 0.016122 BFGS: 226 12:19:38 -133.924052 0.005937 BFGS: 227 12:19:38 -133.924074 0.004527 BFGS: 228 12:19:40 -133.923979 0.016494 BFGS: 229 12:19:41 -133.924058 0.012971 BFGS: 230 12:19:41 -133.923802 0.015444 BFGS: 231 12:19:42 -133.923992 0.008997 BFGS: 232 12:19:43 -133.923977 0.016585 BFGS: 233 12:19:44 -133.924052 0.005913 BFGS: 234 12:19:45 -133.924073 0.012097 BFGS: 235 12:19:45 -133.924059 0.005417 BFGS: 236 12:19:46 -133.924064 0.005101 BFGS: 237 12:19:46 -133.923973 0.016783 BFGS: 238 12:19:47 -133.924064 0.012640 BFGS: 239 12:19:47 -133.923807 0.015798 BFGS: 240 12:19:48 -133.923990 0.009200 BFGS: 241 12:19:48 -133.923973 0.016809 BFGS: 242 12:19:49 -133.924051 0.005945 BFGS: 243 12:19:50 -133.924073 0.012116 BFGS: 244 12:19:50 -133.924059 0.005432 BFGS: 245 12:19:51 -133.924063 0.005109 BFGS: 246 12:19:52 -133.923973 0.016811 BFGS: 247 12:19:53 -133.924064 0.012638 BFGS: 248 12:19:54 -133.923807 0.015813 BFGS: 249 12:19:54 -133.923990 0.009203 BFGS: 250 12:19:55 -133.923973 0.016827 BFGS: 251 12:19:55 -133.924051 0.005942 BFGS: 252 12:19:56 -133.924073 0.004385 BFGS: 253 12:19:56 -133.923973 0.016808 BFGS: 254 12:19:57 -133.924055 0.013108 BFGS: 255 12:19:57 -133.923806 0.015812 BFGS: 256 12:19:58 -133.923993 0.009069 BFGS: 257 12:19:58 -133.923973 0.016823 BFGS: 258 12:19:58 -133.924052 0.005886 BFGS: 259 12:19:59 -133.924072 0.012161 BFGS: 260 12:19:59 -133.924059 0.005387 BFGS: 261 12:19:59 -133.924064 0.005071 BFGS: 262 12:20:00 -133.923973 0.016803 BFGS: 263 12:20:00 -133.924063 0.012661 BFGS: 264 12:20:01 -133.923807 0.015794 BFGS: 265 12:20:02 -133.923990 0.009191 BFGS: 266 12:20:02 -133.923973 0.016819 BFGS: 267 12:20:03 -133.924051 0.005938 BFGS: 268 12:20:03 -133.924073 0.012124 BFGS: 269 12:20:04 -133.924059 0.005428 BFGS: 270 12:20:04 -133.924063 0.005105 BFGS: 271 12:20:05 -133.923973 0.016802 BFGS: 272 12:20:05 -133.924064 0.012639 BFGS: 273 12:20:06 -133.923806 0.015792 BFGS: 274 12:20:07 -133.923990 0.009196 BFGS: 275 12:20:07 -133.923973 0.016818 BFGS: 276 12:20:08 -133.924051 0.005941 BFGS: 277 12:20:08 -133.924073 0.004386 BFGS: 278 12:20:08 -133.923973 0.016802 BFGS: 279 12:20:09 -133.924055 0.013107 BFGS: 280 12:20:09 -133.923806 0.015803 BFGS: 281 12:20:09 -133.923993 0.009067 BFGS: 282 12:20:10 -133.923973 0.016818 BFGS: 283 12:20:10 -133.924052 0.005887 BFGS: 284 12:20:11 -133.924072 0.012160 BFGS: 285 12:20:12 -133.924059 0.005388 BFGS: 286 12:20:13 -133.924064 0.005071 BFGS: 287 12:20:14 -133.923973 0.016802 BFGS: 288 12:20:15 -133.924063 0.012660 BFGS: 289 12:20:15 -133.923806 0.015792 BFGS: 290 12:20:16 -133.923990 0.009190 BFGS: 291 12:20:16 -133.923973 0.016818 BFGS: 292 12:20:17 -133.924051 0.005938 BFGS: 293 12:20:17 -133.924073 0.012123 BFGS: 294 12:20:18 -133.924059 0.005428 BFGS: 295 12:20:18 -133.924063 0.005105 BFGS: 296 12:20:18 -133.923973 0.016802 BFGS: 297 12:20:19 -133.924064 0.012639 BFGS: 298 12:20:19 -133.923806 0.015792 BFGS: 299 12:20:20 -133.923990 0.009196 BFGS: 300 12:20:20 -133.923973 0.016818 BFGS: 301 12:20:20 -133.924051 0.005941 BFGS: 302 12:20:20 -133.924073 0.004386 BFGS: 303 12:20:20 -133.923973 0.016802 BFGS: 304 12:20:20 -133.924055 0.013107 BFGS: 305 12:20:20 -133.923806 0.015803 BFGS: 306 12:20:20 -133.923993 0.009067 BFGS: 307 12:20:20 -133.923973 0.016818 BFGS: 308 12:20:20 -133.924052 0.005887 BFGS: 309 12:20:20 -133.924072 0.012160 BFGS: 310 12:20:21 -133.924059 0.005388 BFGS: 311 12:20:22 -133.924064 0.005071 BFGS: 312 12:20:23 -133.923973 0.016802 BFGS: 313 12:20:24 -133.924063 0.012660 BFGS: 314 12:20:24 -133.923806 0.015792 BFGS: 315 12:20:25 -133.923990 0.009190 BFGS: 316 12:20:26 -133.923973 0.016818 BFGS: 317 12:20:27 -133.924051 0.005938 BFGS: 318 12:20:29 -133.924073 0.012123 BFGS: 319 12:20:30 -133.924059 0.005428 BFGS: 320 12:20:32 -133.924063 0.005105 BFGS: 321 12:20:36 -133.923973 0.016802 BFGS: 322 12:20:40 -133.924064 0.012639 BFGS: 323 12:20:41 -133.923806 0.015792 BFGS: 324 12:20:43 -133.923990 0.009196 BFGS: 325 12:20:44 -133.923973 0.016818 BFGS: 326 12:20:46 -133.924051 0.005941 BFGS: 327 12:20:47 -133.924073 0.004386 BFGS: 328 12:20:48 -133.923973 0.016802 BFGS: 329 12:20:50 -133.924055 0.013107 BFGS: 330 12:20:51 -133.923806 0.015803 BFGS: 331 12:20:53 -133.923993 0.009067 BFGS: 332 12:20:53 -133.923973 0.016818 BFGS: 333 12:20:54 -133.924052 0.005887 BFGS: 334 12:20:54 -133.924072 0.012160 BFGS: 335 12:20:55 -133.924059 0.005388 BFGS: 336 12:20:56 -133.924064 0.005071 BFGS: 337 12:20:56 -133.923973 0.016802 BFGS: 338 12:20:57 -133.924063 0.012660 BFGS: 339 12:20:57 -133.923806 0.015792 BFGS: 340 12:20:58 -133.923990 0.009190 BFGS: 341 12:20:58 -133.923973 0.016818 BFGS: 342 12:20:59 -133.924051 0.005938 BFGS: 343 12:20:59 -133.924073 0.012123 BFGS: 344 12:21:00 -133.924059 0.005428 BFGS: 345 12:21:01 -133.924063 0.005105 BFGS: 346 12:21:01 -133.923973 0.016802 BFGS: 347 12:21:02 -133.924064 0.012639 BFGS: 348 12:21:02 -133.923806 0.015792 BFGS: 349 12:21:03 -133.923990 0.009196 BFGS: 350 12:21:03 -133.923973 0.016818 BFGS: 351 12:21:04 -133.924051 0.005941 BFGS: 352 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-133.924059 0.005387 BFGS: 8911 13:16:36 -133.924064 0.005071 BFGS: 8912 13:16:36 -133.923973 0.016802 BFGS: 8913 13:16:36 -133.924063 0.012660 BFGS: 8914 13:16:37 -133.923806 0.015792 BFGS: 8915 13:16:37 -133.923990 0.009190 BFGS: 8916 13:16:37 -133.923973 0.016818 BFGS: 8917 13:16:38 -133.924051 0.005938 BFGS: 8918 13:16:38 -133.924073 0.012123 BFGS: 8919 13:16:38 -133.924059 0.005428 BFGS: 8920 13:16:39 -133.924063 0.005105 BFGS: 8921 13:16:39 -133.923973 0.016802 BFGS: 8922 13:16:39 -133.924064 0.012639 BFGS: 8923 13:16:39 -133.923806 0.015791 BFGS: 8924 13:16:40 -133.923990 0.009196 BFGS: 8925 13:16:40 -133.923973 0.016818 BFGS: 8926 13:16:40 -133.924051 0.005941 BFGS: 8927 13:16:40 -133.924073 0.004386 BFGS: 8928 13:16:40 -133.923973 0.016802 BFGS: 8929 13:16:41 -133.924055 0.013107 BFGS: 8930 13:16:41 -133.923806 0.015802 BFGS: 8931 13:16:41 -133.923993 0.009067 BFGS: 8932 13:16:41 -133.923973 0.016818 BFGS: 8933 13:16:42 -133.924052 0.005887 BFGS: 8934 13:16:42 -133.924072 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0.015792 BFGS: 9665 13:19:32 -133.923990 0.009190 BFGS: 9666 13:19:32 -133.923973 0.016818 BFGS: 9667 13:19:33 -133.924051 0.005938 BFGS: 9668 13:19:33 -133.924073 0.012123 BFGS: 9669 13:19:33 -133.924059 0.005428 BFGS: 9670 13:19:33 -133.924063 0.005105 BFGS: 9671 13:19:33 -133.923973 0.016802 BFGS: 9672 13:19:33 -133.924064 0.012639 BFGS: 9673 13:19:33 -133.923806 0.015791 BFGS: 9674 13:19:33 -133.923990 0.009196 BFGS: 9675 13:19:33 -133.923973 0.016818 BFGS: 9676 13:19:34 -133.924051 0.005941 BFGS: 9677 13:19:34 -133.924073 0.004386 BFGS: 9678 13:19:34 -133.923973 0.016802 BFGS: 9679 13:19:34 -133.924055 0.013107 BFGS: 9680 13:19:34 -133.923806 0.015802 BFGS: 9681 13:19:34 -133.923993 0.009067 BFGS: 9682 13:19:34 -133.923973 0.016818 BFGS: 9683 13:19:35 -133.924052 0.005887 BFGS: 9684 13:19:35 -133.924072 0.012160 BFGS: 9685 13:19:35 -133.924059 0.005387 BFGS: 9686 13:19:35 -133.924064 0.005071 BFGS: 9687 13:19:35 -133.923973 0.016802 BFGS: 9688 13:19:35 -133.924063 0.012660 BFGS: 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0.016802 BFGS: 9738 13:19:51 -133.924063 0.012660 BFGS: 9739 13:19:51 -133.923806 0.015792 BFGS: 9740 13:19:52 -133.923990 0.009190 BFGS: 9741 13:19:53 -133.923973 0.016818 BFGS: 9742 13:19:53 -133.924051 0.005938 BFGS: 9743 13:19:53 -133.924073 0.012123 BFGS: 9744 13:19:54 -133.924059 0.005428 BFGS: 9745 13:19:54 -133.924063 0.005105 BFGS: 9746 13:19:55 -133.923973 0.016802 BFGS: 9747 13:19:55 -133.924064 0.012639 BFGS: 9748 13:19:55 -133.923806 0.015791 BFGS: 9749 13:19:56 -133.923990 0.009196 BFGS: 9750 13:19:56 -133.923973 0.016818 BFGS: 9751 13:19:56 -133.924051 0.005941 BFGS: 9752 13:19:57 -133.924073 0.004386 BFGS: 9753 13:19:57 -133.923973 0.016802 BFGS: 9754 13:19:57 -133.924055 0.013107 BFGS: 9755 13:19:57 -133.923806 0.015802 BFGS: 9756 13:19:58 -133.923993 0.009067 BFGS: 9757 13:19:58 -133.923973 0.016818 BFGS: 9758 13:19:58 -133.924052 0.005887 BFGS: 9759 13:19:58 -133.924072 0.012160 BFGS: 9760 13:19:58 -133.924059 0.005387 BFGS: 9761 13:19:59 -133.924064 0.005071 BFGS: 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-133.924064 0.005071 BFGS: 9787 13:20:07 -133.923973 0.016802 BFGS: 9788 13:20:07 -133.924063 0.012660 BFGS: 9789 13:20:08 -133.923806 0.015792 BFGS: 9790 13:20:08 -133.923990 0.009190 BFGS: 9791 13:20:08 -133.923973 0.016818 BFGS: 9792 13:20:08 -133.924051 0.005938 BFGS: 9793 13:20:09 -133.924073 0.012123 BFGS: 9794 13:20:09 -133.924059 0.005428 BFGS: 9795 13:20:09 -133.924063 0.005105 BFGS: 9796 13:20:09 -133.923973 0.016802 BFGS: 9797 13:20:09 -133.924064 0.012639 BFGS: 9798 13:20:10 -133.923806 0.015791 BFGS: 9799 13:20:10 -133.923990 0.009196 BFGS: 9800 13:20:10 -133.923973 0.016818 BFGS: 9801 13:20:10 -133.924051 0.005941 BFGS: 9802 13:20:11 -133.924073 0.004386 BFGS: 9803 13:20:11 -133.923973 0.016802 BFGS: 9804 13:20:11 -133.924055 0.013107 BFGS: 9805 13:20:12 -133.923806 0.015802 BFGS: 9806 13:20:12 -133.923993 0.009067 BFGS: 9807 13:20:12 -133.923973 0.016818 BFGS: 9808 13:20:13 -133.924052 0.005887 BFGS: 9809 13:20:13 -133.924072 0.012160 BFGS: 9810 13:20:13 -133.924059 0.005387 BFGS: 9811 13:20:14 -133.924064 0.005071 BFGS: 9812 13:20:14 -133.923973 0.016802 BFGS: 9813 13:20:15 -133.924063 0.012660 BFGS: 9814 13:20:15 -133.923806 0.015792 BFGS: 9815 13:20:15 -133.923990 0.009190 BFGS: 9816 13:20:16 -133.923973 0.016818 BFGS: 9817 13:20:16 -133.924051 0.005938 BFGS: 9818 13:20:16 -133.924073 0.012123 BFGS: 9819 13:20:17 -133.924059 0.005428 BFGS: 9820 13:20:17 -133.924063 0.005105 BFGS: 9821 13:20:17 -133.923973 0.016802 BFGS: 9822 13:20:18 -133.924064 0.012639 BFGS: 9823 13:20:18 -133.923806 0.015791 BFGS: 9824 13:20:18 -133.923990 0.009196 BFGS: 9825 13:20:19 -133.923973 0.016818 BFGS: 9826 13:20:19 -133.924051 0.005941 BFGS: 9827 13:20:19 -133.924073 0.004386 BFGS: 9828 13:20:20 -133.923973 0.016802 BFGS: 9829 13:20:20 -133.924055 0.013107 BFGS: 9830 13:20:20 -133.923806 0.015802 BFGS: 9831 13:20:21 -133.923993 0.009067 BFGS: 9832 13:20:22 -133.923973 0.016818 BFGS: 9833 13:20:22 -133.924052 0.005887 BFGS: 9834 13:20:22 -133.924072 0.012160 BFGS: 9835 13:20:23 -133.924059 0.005387 BFGS: 9836 13:20:23 -133.924064 0.005071 BFGS: 9837 13:20:23 -133.923973 0.016802 BFGS: 9838 13:20:24 -133.924063 0.012660 BFGS: 9839 13:20:24 -133.923806 0.015792 BFGS: 9840 13:20:24 -133.923990 0.009190 BFGS: 9841 13:20:25 -133.923973 0.016818 BFGS: 9842 13:20:25 -133.924051 0.005938 BFGS: 9843 13:20:25 -133.924073 0.012123 BFGS: 9844 13:20:25 -133.924059 0.005428 BFGS: 9845 13:20:26 -133.924063 0.005105 BFGS: 9846 13:20:26 -133.923973 0.016802 BFGS: 9847 13:20:27 -133.924064 0.012639 BFGS: 9848 13:20:28 -133.923806 0.015791 BFGS: 9849 13:20:28 -133.923990 0.009196 BFGS: 9850 13:20:28 -133.923973 0.016818 BFGS: 9851 13:20:29 -133.924051 0.005941 BFGS: 9852 13:20:29 -133.924073 0.004386 BFGS: 9853 13:20:30 -133.923973 0.016802 BFGS: 9854 13:20:30 -133.924055 0.013107 BFGS: 9855 13:20:30 -133.923806 0.015802 BFGS: 9856 13:20:31 -133.923993 0.009067 BFGS: 9857 13:20:31 -133.923973 0.016818 BFGS: 9858 13:20:32 -133.924052 0.005887 BFGS: 9859 13:20:32 -133.924072 0.012160 BFGS: 9860 13:20:32 -133.924059 0.005387 BFGS: 9861 13:20:33 -133.924064 0.005071 BFGS: 9862 13:20:33 -133.923973 0.016802 BFGS: 9863 13:20:33 -133.924063 0.012660 BFGS: 9864 13:20:34 -133.923806 0.015792 BFGS: 9865 13:20:34 -133.923990 0.009190 BFGS: 9866 13:20:34 -133.923973 0.016818 BFGS: 9867 13:20:34 -133.924051 0.005938 BFGS: 9868 13:20:35 -133.924073 0.012123 BFGS: 9869 13:20:35 -133.924059 0.005428 BFGS: 9870 13:20:36 -133.924063 0.005105 BFGS: 9871 13:20:36 -133.923973 0.016802 BFGS: 9872 13:20:37 -133.924064 0.012639 BFGS: 9873 13:20:37 -133.923806 0.015791 BFGS: 9874 13:20:37 -133.923990 0.009196 BFGS: 9875 13:20:38 -133.923973 0.016818 BFGS: 9876 13:20:38 -133.924051 0.005941 BFGS: 9877 13:20:39 -133.924073 0.004386 BFGS: 9878 13:20:39 -133.923973 0.016802 BFGS: 9879 13:20:40 -133.924055 0.013107 BFGS: 9880 13:20:40 -133.923806 0.015802 BFGS: 9881 13:20:41 -133.923993 0.009067 BFGS: 9882 13:20:41 -133.923973 0.016818 BFGS: 9883 13:20:41 -133.924052 0.005887 BFGS: 9884 13:20:42 -133.924072 0.012160 BFGS: 9885 13:20:42 -133.924059 0.005387 BFGS: 9886 13:20:43 -133.924064 0.005071 BFGS: 9887 13:20:43 -133.923973 0.016802 BFGS: 9888 13:20:43 -133.924063 0.012660 BFGS: 9889 13:20:44 -133.923806 0.015792 BFGS: 9890 13:20:44 -133.923990 0.009190 BFGS: 9891 13:20:45 -133.923973 0.016818 BFGS: 9892 13:20:45 -133.924051 0.005938 BFGS: 9893 13:20:46 -133.924073 0.012123 BFGS: 9894 13:20:46 -133.924059 0.005428 BFGS: 9895 13:20:47 -133.924063 0.005105 BFGS: 9896 13:20:48 -133.923973 0.016802 BFGS: 9897 13:20:49 -133.924064 0.012639 BFGS: 9898 13:20:49 -133.923806 0.015791 BFGS: 9899 13:20:50 -133.923990 0.009196 BFGS: 9900 13:20:51 -133.923973 0.016818 BFGS: 9901 13:20:51 -133.924051 0.005941 BFGS: 9902 13:20:52 -133.924073 0.004386 BFGS: 9903 13:20:53 -133.923973 0.016802 BFGS: 9904 13:20:53 -133.924055 0.013107 BFGS: 9905 13:20:54 -133.923806 0.015802 BFGS: 9906 13:20:55 -133.923993 0.009067 BFGS: 9907 13:20:56 -133.923973 0.016818 BFGS: 9908 13:20:56 -133.924052 0.005887 BFGS: 9909 13:20:57 -133.924072 0.012160 BFGS: 9910 13:20:57 -133.924059 0.005387 BFGS: 9911 13:20:58 -133.924064 0.005071 BFGS: 9912 13:20:58 -133.923973 0.016802 BFGS: 9913 13:20:59 -133.924063 0.012660 BFGS: 9914 13:20:59 -133.923806 0.015792 BFGS: 9915 13:21:00 -133.923990 0.009190 BFGS: 9916 13:21:00 -133.923973 0.016818 BFGS: 9917 13:21:00 -133.924051 0.005938 BFGS: 9918 13:21:01 -133.924073 0.012123 BFGS: 9919 13:21:01 -133.924059 0.005428 BFGS: 9920 13:21:01 -133.924063 0.005105 BFGS: 9921 13:21:01 -133.923973 0.016802 BFGS: 9922 13:21:02 -133.924064 0.012639 BFGS: 9923 13:21:02 -133.923806 0.015791 BFGS: 9924 13:21:02 -133.923990 0.009196 BFGS: 9925 13:21:02 -133.923973 0.016818 BFGS: 9926 13:21:03 -133.924051 0.005941 BFGS: 9927 13:21:03 -133.924073 0.004386 BFGS: 9928 13:21:03 -133.923973 0.016802 BFGS: 9929 13:21:04 -133.924055 0.013107 BFGS: 9930 13:21:04 -133.923806 0.015802 BFGS: 9931 13:21:04 -133.923993 0.009067 BFGS: 9932 13:21:05 -133.923973 0.016818 BFGS: 9933 13:21:05 -133.924052 0.005887 BFGS: 9934 13:21:05 -133.924072 0.012160 BFGS: 9935 13:21:05 -133.924059 0.005387 BFGS: 9936 13:21:06 -133.924064 0.005071 BFGS: 9937 13:21:06 -133.923973 0.016802 BFGS: 9938 13:21:06 -133.924063 0.012660 BFGS: 9939 13:21:07 -133.923806 0.015792 BFGS: 9940 13:21:07 -133.923990 0.009190 BFGS: 9941 13:21:07 -133.923973 0.016818 BFGS: 9942 13:21:08 -133.924051 0.005938 BFGS: 9943 13:21:08 -133.924073 0.012123 BFGS: 9944 13:21:09 -133.924059 0.005428 BFGS: 9945 13:21:09 -133.924063 0.005105 BFGS: 9946 13:21:09 -133.923973 0.016802 BFGS: 9947 13:21:10 -133.924064 0.012639 BFGS: 9948 13:21:10 -133.923806 0.015791 BFGS: 9949 13:21:10 -133.923990 0.009196 BFGS: 9950 13:21:10 -133.923973 0.016818 BFGS: 9951 13:21:11 -133.924051 0.005941 BFGS: 9952 13:21:11 -133.924073 0.004386 BFGS: 9953 13:21:11 -133.923973 0.016802 BFGS: 9954 13:21:11 -133.924055 0.013107 BFGS: 9955 13:21:12 -133.923806 0.015802 BFGS: 9956 13:21:12 -133.923993 0.009067 BFGS: 9957 13:21:12 -133.923973 0.016818 BFGS: 9958 13:21:13 -133.924052 0.005887 BFGS: 9959 13:21:14 -133.924072 0.012160 BFGS: 9960 13:21:14 -133.924059 0.005387 BFGS: 9961 13:21:15 -133.924064 0.005071 BFGS: 9962 13:21:15 -133.923973 0.016802 BFGS: 9963 13:21:16 -133.924063 0.012660 BFGS: 9964 13:21:16 -133.923806 0.015792 BFGS: 9965 13:21:17 -133.923990 0.009190 BFGS: 9966 13:21:17 -133.923973 0.016818 BFGS: 9967 13:21:17 -133.924051 0.005938 BFGS: 9968 13:21:18 -133.924073 0.012123 BFGS: 9969 13:21:18 -133.924059 0.005428 BFGS: 9970 13:21:19 -133.924063 0.005105 BFGS: 9971 13:21:19 -133.923973 0.016802 BFGS: 9972 13:21:20 -133.924064 0.012639 BFGS: 9973 13:21:20 -133.923806 0.015791 BFGS: 9974 13:21:21 -133.923990 0.009196 BFGS: 9975 13:21:21 -133.923973 0.016818 BFGS: 9976 13:21:21 -133.924051 0.005941 BFGS: 9977 13:21:22 -133.924073 0.004386 BFGS: 9978 13:21:22 -133.923973 0.016802 BFGS: 9979 13:21:22 -133.924055 0.013107 BFGS: 9980 13:21:22 -133.923806 0.015802 BFGS: 9981 13:21:23 -133.923993 0.009067 BFGS: 9982 13:21:23 -133.923973 0.016818 BFGS: 9983 13:21:23 -133.924052 0.005887 BFGS: 9984 13:21:24 -133.924072 0.012160 BFGS: 9985 13:21:24 -133.924059 0.005387 BFGS: 9986 13:21:24 -133.924064 0.005071 BFGS: 9987 13:21:24 -133.923973 0.016802 BFGS: 9988 13:21:25 -133.924063 0.012660 BFGS: 9989 13:21:25 -133.923806 0.015792 BFGS: 9990 13:21:25 -133.923990 0.009190 BFGS: 9991 13:21:25 -133.923973 0.016818 BFGS: 9992 13:21:25 -133.924051 0.005938 BFGS: 9993 13:21:26 -133.924073 0.012123 BFGS: 9994 13:21:26 -133.924059 0.005428 BFGS: 9995 13:21:26 -133.924063 0.005105 BFGS: 9996 13:21:26 -133.923973 0.016802 BFGS: 9997 13:21:27 -133.924064 0.012639 BFGS: 9998 13:21:27 -133.923806 0.015791 BFGS: 9999 13:21:27 -133.923990 0.009196 BFGS: 10000 13:21:28 -133.923973 0.016818 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.01578807048854189 eV/Angstrom Maximum stress component: 0.0008231680682266728 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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'] basis = [[7.49984335e-01 3.44530325e-01 2.50000000e-01] [2.50015665e-01 6.55469675e-01 7.50000000e-01] [2.50015665e-01 8.44530325e-01 2.50000000e-01] [7.49984335e-01 1.55469675e-01 7.50000000e-01] [2.48320476e-01 1.14823781e-01 7.56318338e-02] [7.51679524e-01 8.85176219e-01 5.75631834e-01] [7.51679524e-01 6.14823781e-01 4.24368166e-01] [2.48320476e-01 3.85176219e-01 9.24368166e-01] [7.51679524e-01 8.85176219e-01 9.24368166e-01] [2.48320476e-01 1.14823781e-01 4.24368166e-01] [2.48320476e-01 3.85176219e-01 5.75631834e-01] [7.51679524e-01 6.14823781e-01 7.56318338e-02] [7.71265419e-01 2.50000000e-01 6.76161799e-37] [2.28734581e-01 7.50000000e-01 5.00000000e-01] [2.28734581e-01 7.50000000e-01 0.00000000e+00] [7.71265419e-01 2.50000000e-01 5.00000000e-01] [2.53625782e-01 1.93552886e-01 2.50000000e-01] [7.46374218e-01 8.06447114e-01 7.50000000e-01] [7.46374218e-01 6.93552886e-01 2.50000000e-01] [2.53625782e-01 3.06447114e-01 7.50000000e-01] [2.52155753e-01 4.51478132e-01 1.03082661e-01] [7.47844247e-01 5.48521868e-01 6.03082661e-01] [7.47844247e-01 9.51478132e-01 3.96917339e-01] [2.52155753e-01 4.85218684e-02 8.96917339e-01] [7.47844247e-01 5.48521868e-01 8.96917339e-01] [2.52155753e-01 4.51478132e-01 3.96917339e-01] [2.52155753e-01 4.85218684e-02 6.03082661e-01] [7.47844247e-01 9.51478132e-01 1.03082661e-01]] cellpar = Cell([[2.9302236317859736, 2.7249804299992818e-36, 0.0], [3.669406740986614e-35, 9.735237227480953, 0.0], [0.0, 0.0, 8.40077861973421]]) forces = [[-2.14204404e-06 -2.54445528e-06 1.06032733e-28] [ 2.14204404e-06 2.54445528e-06 -1.06032733e-28] [ 2.14204404e-06 -2.54445528e-06 -1.06032733e-28] [-2.14204404e-06 2.54445528e-06 1.06032733e-28] [ 2.40229129e-06 1.28944582e-05 -3.18354613e-06] [-2.40229129e-06 -1.28944582e-05 -3.18354613e-06] [-2.40229129e-06 1.28944582e-05 3.18354613e-06] [ 2.40229129e-06 -1.28944582e-05 3.18354613e-06] [-2.40229129e-06 -1.28944582e-05 3.18354613e-06] [ 2.40229129e-06 1.28944582e-05 3.18354613e-06] [ 2.40229129e-06 -1.28944582e-05 -3.18354613e-06] [-2.40229129e-06 1.28944582e-05 -3.18354613e-06] [-1.57880705e-02 -9.83007751e-28 0.00000000e+00] [ 1.57880705e-02 -9.83007751e-28 0.00000000e+00] [ 1.57880705e-02 9.83007751e-28 0.00000000e+00] [-1.57880705e-02 9.83007751e-28 0.00000000e+00] [ 1.57781961e-02 -6.14356750e-03 0.00000000e+00] [-1.57781961e-02 6.14356750e-03 0.00000000e+00] [-1.57781961e-02 -6.14356750e-03 0.00000000e+00] [ 1.57781961e-02 6.14356750e-03 0.00000000e+00] [-1.54775566e-06 6.16469982e-06 7.87284891e-06] [ 1.54775566e-06 -6.16469982e-06 7.87284891e-06] [ 1.54775566e-06 6.16469982e-06 -7.87284891e-06] [-1.54775566e-06 -6.16469982e-06 -7.87284891e-06] [ 1.54775566e-06 -6.16469982e-06 -7.87284891e-06] [-1.54775566e-06 6.16469982e-06 -7.87284891e-06] [-1.54775566e-06 -6.16469982e-06 7.87284891e-06] [ 1.54775566e-06 6.16469982e-06 7.87284891e-06]] stress = [-3.71593382e-04 -5.70169170e-05 -8.23168068e-04 0.00000000e+00 0.00000000e+00 -1.10614771e-31] energy per atom = -4.7209175529016045 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0