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: Sim_LAMMPS_Buckingham_Vaari_2015_FeO__SM_672759489721_000 ==== 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 11:13:51 -1296.763368 3.517433 BFGS: 1 11:13:51 -1299.159420 1.564427 BFGS: 2 11:13:51 -1299.840901 0.793343 BFGS: 3 11:13:51 -1299.895386 0.781169 BFGS: 4 11:13:51 -1300.086228 0.737020 BFGS: 5 11:13:52 -1300.254307 0.692003 BFGS: 6 11:13:52 -1300.409264 0.645858 BFGS: 7 11:13:52 -1300.556468 0.592815 BFGS: 8 11:13:52 -1300.700429 0.551611 BFGS: 9 11:13:52 -1300.842791 0.559433 BFGS: 10 11:13:52 -1300.983332 0.574589 BFGS: 11 11:13:52 -1301.122458 0.569708 BFGS: 12 11:13:52 -1301.259852 0.546044 BFGS: 13 11:13:52 -1301.394805 0.504254 BFGS: 14 11:13:52 -1301.525614 0.444254 BFGS: 15 11:13:52 -1301.652158 0.365495 BFGS: 16 11:13:52 -1301.771283 0.265941 BFGS: 17 11:13:52 -1301.881040 0.140541 BFGS: 18 11:13:52 -1301.945921 0.083842 BFGS: 19 11:13:52 -1301.944967 0.077129 BFGS: 20 11:13:52 -1301.916196 0.047286 BFGS: 21 11:13:52 -1301.905589 0.052147 BFGS: 22 11:13:52 -1301.903198 0.052395 BFGS: 23 11:13:52 -1301.912900 0.046472 BFGS: 24 11:13:52 -1301.925068 0.038645 BFGS: 25 11:13:52 -1301.934129 0.036829 BFGS: 26 11:13:52 -1301.934765 0.036142 BFGS: 27 11:13:52 -1301.933520 0.013880 BFGS: 28 11:13:52 -1301.930248 0.006155 BFGS: 29 11:13:52 -1301.925317 0.003971 BFGS: 30 11:13:52 -1301.919619 0.007227 BFGS: 31 11:13:52 -1301.907861 0.005336 BFGS: 32 11:13:52 -1301.912958 0.002806 BFGS: 33 11:13:52 -1301.918712 0.000210 BFGS: 34 11:13:52 -1301.918770 0.000079 BFGS: 35 11:13:52 -1301.918767 0.000002 BFGS: 36 11:13:53 -1301.918733 0.000001 BFGS: 37 11:13:53 -1301.918751 0.000003 BFGS: 38 11:13:53 -1301.918712 0.000002 BFGS: 39 11:13:53 -1301.918693 0.000002 BFGS: 40 11:13:53 -1301.918715 0.000001 BFGS: 41 11:13:53 -1301.918842 0.006468 BFGS: 42 11:13:53 -1301.918684 0.000002 BFGS: 43 11:13:53 -1301.918775 0.006468 BFGS: 44 11:13:53 -1301.918691 0.000099 BFGS: 45 11:13:53 -1301.918777 0.000004 BFGS: 46 11:13:54 -1301.918661 0.000002 BFGS: 47 11:13:54 -1301.918685 0.000003 BFGS: 48 11:13:54 -1301.918704 0.000002 BFGS: 49 11:13:54 -1301.918741 0.000003 BFGS: 50 11:13:54 -1301.918701 0.000002 BFGS: 51 11:13:54 -1301.918799 0.006467 BFGS: 52 11:13:55 -1301.918856 0.006467 BFGS: 53 11:13:55 -1301.918770 0.000036 BFGS: 54 11:13:55 -1301.918741 0.000004 BFGS: 55 11:13:55 -1301.918843 0.006468 BFGS: 56 11:13:55 -1301.918725 0.000002 BFGS: 57 11:13:55 -1301.918738 0.000003 BFGS: 58 11:13:55 -1301.918843 0.006467 BFGS: 59 11:13:55 -1301.918835 0.000004 BFGS: 60 11:13:55 -1301.918738 0.000003 BFGS: 61 11:13:55 -1301.918708 0.000002 BFGS: 62 11:13:55 -1301.918787 0.006468 BFGS: 63 11:13:56 -1301.918754 0.006467 BFGS: 64 11:13:56 -1301.918715 0.000003 BFGS: 65 11:13:56 -1301.918726 0.000003 BFGS: 66 11:13:56 -1301.918783 0.000005 BFGS: 67 11:13:56 -1301.918915 0.006467 BFGS: 68 11:13:56 -1301.918730 0.000002 BFGS: 69 11:13:56 -1301.918704 0.000002 BFGS: 70 11:13:56 -1301.918734 0.000004 BFGS: 71 11:13:56 -1301.918674 0.000002 BFGS: 72 11:13:56 -1301.918684 0.000002 BFGS: 73 11:13:57 -1301.918689 0.000002 BFGS: 74 11:13:57 -1301.918672 0.000002 BFGS: 75 11:13:57 -1301.918699 0.000002 BFGS: 76 11:13:57 -1301.918686 0.000002 BFGS: 77 11:13:57 -1301.918705 0.000003 BFGS: 78 11:13:57 -1301.918699 0.000002 BFGS: 79 11:13:57 -1301.918688 0.000002 BFGS: 80 11:13:57 -1301.918697 0.000002 BFGS: 81 11:13:57 -1301.918768 0.006468 BFGS: 82 11:13:58 -1301.918705 0.000003 BFGS: 83 11:13:58 -1301.918768 0.006468 BFGS: 84 11:13:58 -1301.918705 0.000003 BFGS: 85 11:13:58 -1301.918686 0.000002 BFGS: 86 11:13:58 -1301.918697 0.000002 BFGS: 87 11:13:58 -1301.918686 0.000002 BFGS: 88 11:13:58 -1301.918716 0.000003 BFGS: 89 11:13:58 -1301.918765 0.006468 BFGS: 90 11:13:59 -1301.918705 0.000003 BFGS: 91 11:13:59 -1301.918686 0.000002 BFGS: 92 11:13:59 -1301.918697 0.000002 BFGS: 93 11:13:59 -1301.918686 0.000002 BFGS: 94 11:13:59 -1301.918716 0.000003 BFGS: 95 11:13:59 -1301.918683 0.000002 BFGS: 96 11:14:00 -1301.918697 0.000002 BFGS: 97 11:14:00 -1301.918686 0.000002 BFGS: 98 11:14:00 -1301.918798 0.006467 BFGS: 99 11:14:00 -1301.918762 0.006468 BFGS: 100 11:14:00 -1301.918705 0.000003 BFGS: 101 11:14:00 -1301.918686 0.000002 BFGS: 102 11:14:00 -1301.918697 0.000002 BFGS: 103 11:14:00 -1301.918705 0.000003 BFGS: 104 11:14:00 -1301.918688 0.000002 BFGS: 105 11:14:01 -1301.918697 0.000002 BFGS: 106 11:14:01 -1301.918686 0.000002 BFGS: 107 11:14:01 -1301.918716 0.000003 BFGS: 108 11:14:01 -1301.918683 0.000002 BFGS: 109 11:14:01 -1301.918697 0.000002 BFGS: 110 11:14:01 -1301.918686 0.000002 BFGS: 111 11:14:01 -1301.918798 0.006467 BFGS: 112 11:14:01 -1301.918680 0.000002 BFGS: 113 11:14:01 -1301.918705 0.000003 BFGS: 114 11:14:01 -1301.918688 0.000002 BFGS: 115 11:14:01 -1301.918697 0.000002 BFGS: 116 11:14:01 -1301.918686 0.000002 BFGS: 117 11:14:01 -1301.918716 0.000003 BFGS: 118 11:14:02 -1301.918683 0.000002 BFGS: 119 11:14:02 -1301.918697 0.000002 BFGS: 120 11:14:02 -1301.918768 0.006468 BFGS: 121 11:14:02 -1301.918705 0.000003 BFGS: 122 11:14:02 -1301.918686 0.000002 BFGS: 123 11:14:02 -1301.918716 0.000003 BFGS: 124 11:14:02 -1301.918686 0.000002 BFGS: 125 11:14:02 -1301.918701 0.000002 BFGS: 126 11:14:02 -1301.918686 0.000002 BFGS: 127 11:14:03 -1301.918716 0.000003 BFGS: 128 11:14:03 -1301.918683 0.000002 BFGS: 129 11:14:03 -1301.918697 0.000002 BFGS: 130 11:14:03 -1301.918686 0.000002 BFGS: 131 11:14:03 -1301.918716 0.000003 BFGS: 132 11:14:03 -1301.918683 0.000002 BFGS: 133 11:14:03 -1301.918697 0.000002 BFGS: 134 11:14:03 -1301.918686 0.000002 BFGS: 135 11:14:03 -1301.918716 0.000003 BFGS: 136 11:14:03 -1301.918683 0.000002 BFGS: 137 11:14:03 -1301.918697 0.000002 BFGS: 138 11:14:03 -1301.918686 0.000002 BFGS: 139 11:14:03 -1301.918716 0.000003 BFGS: 140 11:14:03 -1301.918683 0.000002 BFGS: 141 11:14:04 -1301.918697 0.000002 BFGS: 142 11:14:04 -1301.918686 0.000002 BFGS: 143 11:14:04 -1301.918798 0.006467 BFGS: 144 11:14:04 -1301.918680 0.000002 BFGS: 145 11:14:04 -1301.918705 0.000003 BFGS: 146 11:14:04 -1301.918688 0.000002 BFGS: 147 11:14:04 -1301.918779 0.006468 BFGS: 148 11:14:04 -1301.918705 0.000003 BFGS: 149 11:14:04 -1301.918680 0.000002 BFGS: 150 11:14:05 -1301.918699 0.000002 BFGS: 151 11:14:05 -1301.918705 0.000003 BFGS: 152 11:14:05 -1301.918688 0.000002 BFGS: 153 11:14:05 -1301.918779 0.006468 BFGS: 154 11:14:05 -1301.918699 0.000002 BFGS: 155 11:14:05 -1301.918770 0.006468 BFGS: 156 11:14:05 -1301.918705 0.000003 BFGS: 157 11:14:05 -1301.918686 0.000002 BFGS: 158 11:14:05 -1301.918697 0.000002 BFGS: 159 11:14:05 -1301.918686 0.000002 BFGS: 160 11:14:05 -1301.918716 0.000003 BFGS: 161 11:14:05 -1301.918683 0.000002 BFGS: 162 11:14:05 -1301.918697 0.000002 BFGS: 163 11:14:05 -1301.918686 0.000002 BFGS: 164 11:14:06 -1301.918716 0.000003 BFGS: 165 11:14:06 -1301.918683 0.000002 BFGS: 166 11:14:06 -1301.918697 0.000002 BFGS: 167 11:14:06 -1301.918686 0.000002 BFGS: 168 11:14:06 -1301.918716 0.000003 BFGS: 169 11:14:06 -1301.918683 0.000002 BFGS: 170 11:14:06 -1301.918697 0.000002 BFGS: 171 11:14:06 -1301.918686 0.000002 BFGS: 172 11:14:06 -1301.918716 0.000003 BFGS: 173 11:14:06 -1301.918765 0.006468 BFGS: 174 11:14:06 -1301.918705 0.000003 BFGS: 175 11:14:06 -1301.918686 0.000002 BFGS: 176 11:14:07 -1301.918779 0.006468 BFGS: 177 11:14:07 -1301.918700 0.000002 BFGS: 178 11:14:07 -1301.918688 0.000002 BFGS: 179 11:14:07 -1301.918697 0.000002 BFGS: 180 11:14:07 -1301.918705 0.000003 BFGS: 181 11:14:07 -1301.918688 0.000002 BFGS: 182 11:14:07 -1301.918779 0.006468 BFGS: 183 11:14:07 -1301.918781 0.006467 BFGS: 184 11:14:07 -1301.918686 0.000002 BFGS: 185 11:14:07 -1301.918716 0.000003 BFGS: 186 11:14:07 -1301.918683 0.000002 BFGS: 187 11:14:07 -1301.918697 0.000002 BFGS: 188 11:14:07 -1301.918686 0.000002 BFGS: 189 11:14:07 -1301.918716 0.000003 BFGS: 190 11:14:07 -1301.918683 0.000002 BFGS: 191 11:14:07 -1301.918697 0.000002 BFGS: 192 11:14:07 -1301.918686 0.000002 BFGS: 193 11:14:07 -1301.918716 0.000003 BFGS: 194 11:14:07 -1301.918683 0.000002 BFGS: 195 11:14:07 -1301.918697 0.000002 BFGS: 196 11:14:07 -1301.918686 0.000002 BFGS: 197 11:14:07 -1301.918716 0.000003 BFGS: 198 11:14:07 -1301.918683 0.000002 BFGS: 199 11:14:07 -1301.918779 0.006468 BFGS: 200 11:14:07 -1301.918781 0.006467 BFGS: 201 11:14:07 -1301.918686 0.000002 BFGS: 202 11:14:07 -1301.918716 0.000003 BFGS: 203 11:14:07 -1301.918683 0.000002 BFGS: 204 11:14:07 -1301.918697 0.000002 BFGS: 205 11:14:07 -1301.918686 0.000002 BFGS: 206 11:14:08 -1301.918798 0.006467 BFGS: 207 11:14:08 -1301.918680 0.000002 BFGS: 208 11:14:08 -1301.918705 0.000003 BFGS: 209 11:14:08 -1301.918688 0.000002 BFGS: 210 11:14:08 -1301.918697 0.000002 BFGS: 211 11:14:08 -1301.918686 0.000002 BFGS: 212 11:14:08 -1301.918716 0.000003 BFGS: 213 11:14:08 -1301.918683 0.000002 BFGS: 214 11:14:08 -1301.918779 0.006468 BFGS: 215 11:14:08 -1301.918699 0.000003 BFGS: 216 11:14:08 -1301.918688 0.000002 BFGS: 217 11:14:08 -1301.918697 0.000002 BFGS: 218 11:14:08 -1301.918686 0.000002 BFGS: 219 11:14:08 -1301.918716 0.000003 BFGS: 220 11:14:08 -1301.918765 0.006468 BFGS: 221 11:14:08 -1301.918705 0.000003 BFGS: 222 11:14:08 -1301.918686 0.000002 BFGS: 223 11:14:08 -1301.918697 0.000002 BFGS: 224 11:14:08 -1301.918686 0.000002 BFGS: 225 11:14:08 -1301.918716 0.000003 BFGS: 226 11:14:08 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0.000002 BFGS: 251 11:14:09 -1301.918686 0.000002 BFGS: 252 11:14:09 -1301.918716 0.000003 BFGS: 253 11:14:09 -1301.918765 0.006468 BFGS: 254 11:14:09 -1301.918705 0.000003 BFGS: 255 11:14:09 -1301.918768 0.006468 BFGS: 256 11:14:09 -1301.918705 0.000003 BFGS: 257 11:14:10 -1301.918688 0.000002 BFGS: 258 11:14:10 -1301.918697 0.000002 BFGS: 259 11:14:10 -1301.918686 0.000002 BFGS: 260 11:14:10 -1301.918716 0.000003 BFGS: 261 11:14:10 -1301.918683 0.000002 BFGS: 262 11:14:10 -1301.918697 0.000002 BFGS: 263 11:14:10 -1301.918686 0.000002 BFGS: 264 11:14:10 -1301.918798 0.006467 BFGS: 265 11:14:10 -1301.918680 0.000002 BFGS: 266 11:14:10 -1301.918705 0.000003 BFGS: 267 11:14:10 -1301.918688 0.000002 BFGS: 268 11:14:10 -1301.918696 0.000002 BFGS: 269 11:14:10 -1301.918686 0.000002 BFGS: 270 11:14:10 -1301.918716 0.000003 BFGS: 271 11:14:10 -1301.918765 0.006468 BFGS: 272 11:14:10 -1301.918705 0.000003 BFGS: 273 11:14:10 -1301.918688 0.000002 BFGS: 274 11:14:10 -1301.918697 0.000002 BFGS: 275 11:14:10 -1301.918686 0.000002 BFGS: 276 11:14:10 -1301.918716 0.000003 BFGS: 277 11:14:10 -1301.918765 0.006468 BFGS: 278 11:14:10 -1301.918705 0.000003 BFGS: 279 11:14:10 -1301.918686 0.000002 BFGS: 280 11:14:10 -1301.918779 0.006468 BFGS: 281 11:14:10 -1301.918700 0.000002 BFGS: 282 11:14:10 -1301.918771 0.006468 BFGS: 283 11:14:10 -1301.918705 0.000003 BFGS: 284 11:14:10 -1301.918768 0.006468 BFGS: 285 11:14:11 -1301.918705 0.000003 BFGS: 286 11:14:11 -1301.918688 0.000002 BFGS: 287 11:14:11 -1301.918779 0.006468 BFGS: 288 11:14:11 -1301.918782 0.006467 BFGS: 289 11:14:11 -1301.918686 0.000002 BFGS: 290 11:14:11 -1301.918716 0.000003 BFGS: 291 11:14:11 -1301.918683 0.000002 BFGS: 292 11:14:11 -1301.918697 0.000002 BFGS: 293 11:14:11 -1301.918768 0.006468 BFGS: 294 11:14:11 -1301.918705 0.000003 BFGS: 295 11:14:11 -1301.918686 0.000002 BFGS: 296 11:14:11 -1301.918716 0.000003 BFGS: 297 11:14:11 -1301.918686 0.000002 BFGS: 298 11:14:12 -1301.918701 0.000002 BFGS: 299 11:14:12 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0.000002 BFGS: 324 11:14:14 -1301.918716 0.000003 BFGS: 325 11:14:14 -1301.918683 0.000002 BFGS: 326 11:14:14 -1301.918697 0.000002 BFGS: 327 11:14:14 -1301.918686 0.000002 BFGS: 328 11:14:14 -1301.918716 0.000003 BFGS: 329 11:14:14 -1301.918683 0.000002 BFGS: 330 11:14:15 -1301.918779 0.006468 BFGS: 331 11:14:15 -1301.918699 0.000003 BFGS: 332 11:14:15 -1301.918688 0.000002 BFGS: 333 11:14:15 -1301.918697 0.000002 BFGS: 334 11:14:15 -1301.918705 0.000003 BFGS: 335 11:14:15 -1301.918688 0.000002 BFGS: 336 11:14:15 -1301.918697 0.000002 BFGS: 337 11:14:15 -1301.918686 0.000002 BFGS: 338 11:14:15 -1301.918716 0.000003 BFGS: 339 11:14:15 -1301.918683 0.000002 BFGS: 340 11:14:15 -1301.918779 0.006468 BFGS: 341 11:14:15 -1301.918699 0.000003 BFGS: 342 11:14:15 -1301.918688 0.000002 BFGS: 343 11:14:15 -1301.918697 0.000002 BFGS: 344 11:14:15 -1301.918705 0.000003 BFGS: 345 11:14:15 -1301.918688 0.000002 BFGS: 346 11:14:15 -1301.918779 0.006468 BFGS: 347 11:14:15 -1301.918699 0.000002 BFGS: 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11:15:03 -1301.918718 0.000003 BFGS: 1837 11:15:03 -1301.918686 0.000002 BFGS: 1838 11:15:03 -1301.918720 0.000003 BFGS: 1839 11:15:03 -1301.918686 0.000002 BFGS: 1840 11:15:03 -1301.918701 0.000002 BFGS: 1841 11:15:04 -1301.918686 0.000002 BFGS: 1842 11:15:04 -1301.918716 0.000003 BFGS: 1843 11:15:04 -1301.918686 0.000002 BFGS: 1844 11:15:04 -1301.918717 0.000003 BFGS: 1845 11:15:04 -1301.918686 0.000002 BFGS: 1846 11:15:04 -1301.918720 0.000003 BFGS: 1847 11:15:04 -1301.918686 0.000002 BFGS: 1848 11:15:04 -1301.918783 0.006468 BFGS: 1849 11:15:04 -1301.918686 0.000002 BFGS: 1850 11:15:04 -1301.918716 0.000003 BFGS: 1851 11:15:04 -1301.918685 0.000002 BFGS: 1852 11:15:04 -1301.918717 0.000003 BFGS: 1853 11:15:04 -1301.918768 0.006468 BFGS: 1854 11:15:04 -1301.918717 0.000003 BFGS: 1855 11:15:04 -1301.918684 0.000002 BFGS: 1856 11:15:04 -1301.918732 0.000003 BFGS: 1857 11:15:04 -1301.918691 0.000002 BFGS: 1858 11:15:04 -1301.918781 0.006468 BFGS: 1859 11:15:04 -1301.918680 0.000002 BFGS: 1860 11:15:04 -1301.918716 0.000003 BFGS: 1861 11:15:04 -1301.918686 0.000002 BFGS: 1862 11:15:04 -1301.918800 0.006467 BFGS: 1863 11:15:04 -1301.918767 0.006468 BFGS: 1864 11:15:04 -1301.918718 0.000003 BFGS: 1865 11:15:04 -1301.918685 0.000002 BFGS: 1866 11:15:04 -1301.918799 0.006467 BFGS: 1867 11:15:04 -1301.918765 0.006468 BFGS: 1868 11:15:04 -1301.918794 0.006467 BFGS: 1869 11:15:04 -1301.918690 0.000002 BFGS: 1870 11:15:04 -1301.918700 0.000002 BFGS: 1871 11:15:04 -1301.918686 0.000002 BFGS: 1872 11:15:04 -1301.918716 0.000003 BFGS: 1873 11:15:04 -1301.918767 0.006468 BFGS: 1874 11:15:04 -1301.918718 0.000003 BFGS: 1875 11:15:04 -1301.918767 0.006468 BFGS: 1876 11:15:04 -1301.918718 0.000003 BFGS: 1877 11:15:04 -1301.918685 0.000002 BFGS: 1878 11:15:04 -1301.918717 0.000003 BFGS: 1879 11:15:04 -1301.918691 0.000002 BFGS: 1880 11:15:04 -1301.918697 0.000002 BFGS: 1881 11:15:04 -1301.918695 0.000002 BFGS: 1882 11:15:04 -1301.918699 0.000002 BFGS: 1883 11:15:04 -1301.918782 0.006467 BFGS: 1884 11:15:04 -1301.918686 0.000002 BFGS: 1885 11:15:04 -1301.918711 0.000003 BFGS: 1886 11:15:04 -1301.918698 0.000002 BFGS: 1887 11:15:04 -1301.918697 0.000002 BFGS: 1888 11:15:04 -1301.918681 0.000002 BFGS: 1889 11:15:04 -1301.918717 0.000003 BFGS: 1890 11:15:05 -1301.918683 0.000002 BFGS: 1891 11:15:05 -1301.918697 0.000002 BFGS: 1892 11:15:05 -1301.918768 0.006468 BFGS: 1893 11:15:05 -1301.918705 0.000003 BFGS: 1894 11:15:05 -1301.918689 0.000002 BFGS: 1895 11:15:05 -1301.918798 0.006467 BFGS: 1896 11:15:05 -1301.918683 0.000002 BFGS: 1897 11:15:05 -1301.918717 0.000003 BFGS: 1898 11:15:05 -1301.918768 0.006468 BFGS: 1899 11:15:05 -1301.918717 0.000003 BFGS: 1900 11:15:05 -1301.918686 0.000002 BFGS: 1901 11:15:05 -1301.918802 0.006467 BFGS: 1902 11:15:05 -1301.918685 0.000002 BFGS: 1903 11:15:05 -1301.918717 0.000003 BFGS: 1904 11:15:05 -1301.918691 0.000002 BFGS: 1905 11:15:05 -1301.918697 0.000002 BFGS: 1906 11:15:05 -1301.918695 0.000002 BFGS: 1907 11:15:05 -1301.918699 0.000002 BFGS: 1908 11:15:05 -1301.918782 0.006467 BFGS: 1909 11:15:05 -1301.918686 0.000002 BFGS: 1910 11:15:05 -1301.918725 0.000003 BFGS: 1911 11:15:05 -1301.918773 0.006468 BFGS: 1912 11:15:05 -1301.918686 0.000002 BFGS: 1913 11:15:05 -1301.918800 0.006467 BFGS: 1914 11:15:05 -1301.918682 0.000002 BFGS: 1915 11:15:05 -1301.918718 0.000003 BFGS: 1916 11:15:05 -1301.918685 0.000002 BFGS: 1917 11:15:05 -1301.918799 0.006467 BFGS: 1918 11:15:05 -1301.918690 0.000002 BFGS: 1919 11:15:05 -1301.918779 0.006468 BFGS: 1920 11:15:05 -1301.918681 0.000002 BFGS: 1921 11:15:05 -1301.918717 0.000003 BFGS: 1922 11:15:05 -1301.918683 0.000002 BFGS: 1923 11:15:05 -1301.918697 0.000002 BFGS: 1924 11:15:05 -1301.918768 0.006468 BFGS: 1925 11:15:05 -1301.918705 0.000003 BFGS: 1926 11:15:05 -1301.918686 0.000002 BFGS: 1927 11:15:05 -1301.918716 0.000003 BFGS: 1928 11:15:05 -1301.918686 0.000002 BFGS: 1929 11:15:05 -1301.918717 0.000003 BFGS: 1930 11:15:05 -1301.918768 0.006468 BFGS: 1931 11:15:05 -1301.918698 0.000002 BFGS: 1932 11:15:05 -1301.918686 0.000002 BFGS: 1933 11:15:05 -1301.918718 0.000003 BFGS: 1934 11:15:05 -1301.918767 0.006468 BFGS: 1935 11:15:05 -1301.918800 0.006467 BFGS: 1936 11:15:05 -1301.918685 0.000002 BFGS: 1937 11:15:05 -1301.918718 0.000003 BFGS: 1938 11:15:05 -1301.918685 0.000002 BFGS: 1939 11:15:05 -1301.918717 0.000003 BFGS: 1940 11:15:05 -1301.918696 0.000002 BFGS: 1941 11:15:05 -1301.918700 0.000002 BFGS: 1942 11:15:05 -1301.918686 0.000002 BFGS: 1943 11:15:05 -1301.918716 0.000003 BFGS: 1944 11:15:05 -1301.918686 0.000002 BFGS: 1945 11:15:06 -1301.918800 0.006467 BFGS: 1946 11:15:06 -1301.918685 0.000002 BFGS: 1947 11:15:06 -1301.918800 0.006467 BFGS: 1948 11:15:06 -1301.918690 0.000002 BFGS: 1949 11:15:06 -1301.918697 0.000002 BFGS: 1950 11:15:06 -1301.918777 0.006468 BFGS: 1951 11:15:06 -1301.918770 0.006468 BFGS: 1952 11:15:06 -1301.918701 0.000003 BFGS: 1953 11:15:06 -1301.918766 0.006468 BFGS: 1954 11:15:06 -1301.918700 0.000003 BFGS: 1955 11:15:06 -1301.918686 0.000002 BFGS: 1956 11:15:06 -1301.918716 0.000003 BFGS: 1957 11:15:06 -1301.918768 0.006468 BFGS: 1958 11:15:06 -1301.918718 0.000003 BFGS: 1959 11:15:06 -1301.918685 0.000002 BFGS: 1960 11:15:06 -1301.918717 0.000003 BFGS: 1961 11:15:06 -1301.918693 0.000002 BFGS: 1962 11:15:06 -1301.918705 0.000002 BFGS: 1963 11:15:06 -1301.918694 0.000002 BFGS: 1964 11:15:06 -1301.918715 0.000002 BFGS: 1965 11:15:06 -1301.918681 0.000002 BFGS: 1966 11:15:06 -1301.918718 0.000003 BFGS: 1967 11:15:06 -1301.918683 0.000002 BFGS: 1968 11:15:06 -1301.918717 0.000003 BFGS: 1969 11:15:06 -1301.918768 0.006468 BFGS: 1970 11:15:06 -1301.918800 0.006467 BFGS: 1971 11:15:06 -1301.918683 0.000002 BFGS: 1972 11:15:06 -1301.918717 0.000003 BFGS: 1973 11:15:06 -1301.918693 0.000002 BFGS: 1974 11:15:06 -1301.918705 0.000002 BFGS: 1975 11:15:06 -1301.918696 0.000002 BFGS: 1976 11:15:06 -1301.918715 0.000002 BFGS: 1977 11:15:06 -1301.918680 0.000002 BFGS: 1978 11:15:06 -1301.918697 0.000002 BFGS: 1979 11:15:06 -1301.918686 0.000002 BFGS: 1980 11:15:06 -1301.918716 0.000003 BFGS: 1981 11:15:06 -1301.918768 0.006468 BFGS: 1982 11:15:06 -1301.918718 0.000003 BFGS: 1983 11:15:06 -1301.918685 0.000002 BFGS: 1984 11:15:06 -1301.918800 0.006467 BFGS: 1985 11:15:07 -1301.918683 0.000002 BFGS: 1986 11:15:07 -1301.918732 0.000003 BFGS: 1987 11:15:07 -1301.918691 0.000002 BFGS: 1988 11:15:07 -1301.918699 0.000002 BFGS: 1989 11:15:07 -1301.918680 0.000002 BFGS: 1990 11:15:07 -1301.918716 0.000003 BFGS: 1991 11:15:07 -1301.918686 0.000002 BFGS: 1992 11:15:07 -1301.918717 0.000003 BFGS: 1993 11:15:07 -1301.918686 0.000002 BFGS: 1994 11:15:07 -1301.918720 0.000003 BFGS: 1995 11:15:07 -1301.918768 0.006468 BFGS: 1996 11:15:07 -1301.918698 0.000002 BFGS: 1997 11:15:07 -1301.918689 0.000002 BFGS: 1998 11:15:07 -1301.918798 0.006467 BFGS: 1999 11:15:07 -1301.918683 0.000002 BFGS: 2000 11:15:07 -1301.918800 0.006467 BFGS: 2001 11:15:07 -1301.918683 0.000002 BFGS: 2002 11:15:07 -1301.918717 0.000003 BFGS: 2003 11:15:07 -1301.918775 0.006468 BFGS: 2004 11:15:07 -1301.918686 0.000002 BFGS: 2005 11:15:07 -1301.918732 0.000003 BFGS: 2006 11:15:07 -1301.918690 0.000002 BFGS: 2007 11:15:07 -1301.918781 0.006468 BFGS: 2008 11:15:07 -1301.918681 0.000002 BFGS: 2009 11:15:07 -1301.918717 0.000003 BFGS: 2010 11:15:07 -1301.918765 0.006468 BFGS: 2011 11:15:07 -1301.918718 0.000003 BFGS: 2012 11:15:07 -1301.918767 0.006468 BFGS: 2013 11:15:07 -1301.918718 0.000003 BFGS: 2014 11:15:07 -1301.918683 0.000002 BFGS: 2015 11:15:07 -1301.918732 0.000003 BFGS: 2016 11:15:07 -1301.918691 0.000002 BFGS: 2017 11:15:07 -1301.918699 0.000002 BFGS: 2018 11:15:07 -1301.918680 0.000002 BFGS: 2019 11:15:07 -1301.918716 0.000003 BFGS: 2020 11:15:07 -1301.918683 0.000002 BFGS: 2021 11:15:07 -1301.918697 0.000002 BFGS: 2022 11:15:07 -1301.918686 0.000002 BFGS: 2023 11:15:07 -1301.918716 0.000003 BFGS: 2024 11:15:07 -1301.918768 0.006468 BFGS: 2025 11:15:07 -1301.918800 0.006467 BFGS: 2026 11:15:07 -1301.918767 0.006468 BFGS: 2027 11:15:07 -1301.918701 0.000002 BFGS: 2028 11:15:07 -1301.918686 0.000002 BFGS: 2029 11:15:07 -1301.918731 0.000003 BFGS: 2030 11:15:07 -1301.918773 0.006468 BFGS: 2031 11:15:07 -1301.918686 0.000002 BFGS: 2032 11:15:07 -1301.918718 0.000003 BFGS: 2033 11:15:08 -1301.918693 0.000002 BFGS: 2034 11:15:08 -1301.918705 0.000002 BFGS: 2035 11:15:08 -1301.918696 0.000002 BFGS: 2036 11:15:08 -1301.918715 0.000002 BFGS: 2037 11:15:08 -1301.918680 0.000002 BFGS: 2038 11:15:08 -1301.918716 0.000003 BFGS: 2039 11:15:08 -1301.918686 0.000002 BFGS: 2040 11:15:08 -1301.918717 0.000003 BFGS: 2041 11:15:08 -1301.918693 0.000002 BFGS: 2042 11:15:08 -1301.918787 0.006468 BFGS: 2043 11:15:08 -1301.918696 0.000002 BFGS: 2044 11:15:08 -1301.918700 0.000002 BFGS: 2045 11:15:08 -1301.918686 0.000002 BFGS: 2046 11:15:08 -1301.918716 0.000003 BFGS: 2047 11:15:08 -1301.918685 0.000002 BFGS: 2048 11:15:08 -1301.918717 0.000003 BFGS: 2049 11:15:08 -1301.918686 0.000002 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0.000002 BFGS: 2074 11:15:08 -1301.918697 0.000002 BFGS: 2075 11:15:08 -1301.918686 0.000002 BFGS: 2076 11:15:08 -1301.918716 0.000003 BFGS: 2077 11:15:08 -1301.918685 0.000002 BFGS: 2078 11:15:08 -1301.918800 0.006467 BFGS: 2079 11:15:08 -1301.918683 0.000002 BFGS: 2080 11:15:08 -1301.918732 0.000003 BFGS: 2081 11:15:08 -1301.918691 0.000002 BFGS: 2082 11:15:08 -1301.918699 0.000002 BFGS: 2083 11:15:08 -1301.918680 0.000002 BFGS: 2084 11:15:09 -1301.918798 0.006467 BFGS: 2085 11:15:09 -1301.918685 0.000002 BFGS: 2086 11:15:09 -1301.918717 0.000003 BFGS: 2087 11:15:09 -1301.918686 0.000002 BFGS: 2088 11:15:09 -1301.918720 0.000003 BFGS: 2089 11:15:09 -1301.918768 0.006468 BFGS: 2090 11:15:09 -1301.918698 0.000002 BFGS: 2091 11:15:09 -1301.918686 0.000002 BFGS: 2092 11:15:09 -1301.918718 0.000003 BFGS: 2093 11:15:09 -1301.918685 0.000002 BFGS: 2094 11:15:09 -1301.918717 0.000003 BFGS: 2095 11:15:09 -1301.918768 0.006468 BFGS: 2096 11:15:09 -1301.918800 0.006467 BFGS: 2097 11:15:09 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BFGS: 9935 11:18:39 -1301.918720 0.000003 BFGS: 9936 11:18:40 -1301.918686 0.000002 BFGS: 9937 11:18:40 -1301.918720 0.000003 BFGS: 9938 11:18:40 -1301.918686 0.000002 BFGS: 9939 11:18:40 -1301.918701 0.000002 BFGS: 9940 11:18:40 -1301.918771 0.006468 BFGS: 9941 11:18:40 -1301.918716 0.000003 BFGS: 9942 11:18:40 -1301.918685 0.000002 BFGS: 9943 11:18:40 -1301.918718 0.000003 BFGS: 9944 11:18:40 -1301.918686 0.000002 BFGS: 9945 11:18:40 -1301.918720 0.000003 BFGS: 9946 11:18:40 -1301.918686 0.000002 BFGS: 9947 11:18:40 -1301.918701 0.000002 BFGS: 9948 11:18:40 -1301.918689 0.000002 BFGS: 9949 11:18:40 -1301.918718 0.000003 BFGS: 9950 11:18:40 -1301.918685 0.000002 BFGS: 9951 11:18:40 -1301.918718 0.000003 BFGS: 9952 11:18:40 -1301.918692 0.000002 BFGS: 9953 11:18:40 -1301.918698 0.000002 BFGS: 9954 11:18:40 -1301.918689 0.000002 BFGS: 9955 11:18:40 -1301.918718 0.000003 BFGS: 9956 11:18:40 -1301.918685 0.000002 BFGS: 9957 11:18:40 -1301.918718 0.000003 BFGS: 9958 11:18:40 -1301.918692 0.000002 BFGS: 9959 11:18:40 -1301.918698 0.000002 BFGS: 9960 11:18:40 -1301.918771 0.006468 BFGS: 9961 11:18:40 -1301.918705 0.000003 BFGS: 9962 11:18:40 -1301.918689 0.000002 BFGS: 9963 11:18:40 -1301.918716 0.000003 BFGS: 9964 11:18:40 -1301.918686 0.000002 BFGS: 9965 11:18:40 -1301.918720 0.000003 BFGS: 9966 11:18:40 -1301.918686 0.000002 BFGS: 9967 11:18:40 -1301.918701 0.000002 BFGS: 9968 11:18:40 -1301.918689 0.000002 BFGS: 9969 11:18:40 -1301.918717 0.000003 BFGS: 9970 11:18:40 -1301.918686 0.000002 BFGS: 9971 11:18:40 -1301.918720 0.000003 BFGS: 9972 11:18:40 -1301.918686 0.000002 BFGS: 9973 11:18:40 -1301.918720 0.000003 BFGS: 9974 11:18:40 -1301.918768 0.006468 BFGS: 9975 11:18:40 -1301.918701 0.000002 BFGS: 9976 11:18:40 -1301.918686 0.000002 BFGS: 9977 11:18:41 -1301.918716 0.000003 BFGS: 9978 11:18:41 -1301.918686 0.000002 BFGS: 9979 11:18:41 -1301.918720 0.000003 BFGS: 9980 11:18:41 -1301.918686 0.000002 BFGS: 9981 11:18:41 -1301.918720 0.000003 BFGS: 9982 11:18:41 -1301.918768 0.006468 BFGS: 9983 11:18:41 -1301.918781 0.006468 BFGS: 9984 11:18:41 -1301.918681 0.000002 BFGS: 9985 11:18:41 -1301.918718 0.000003 BFGS: 9986 11:18:41 -1301.918685 0.000002 BFGS: 9987 11:18:41 -1301.918718 0.000003 BFGS: 9988 11:18:41 -1301.918692 0.000002 BFGS: 9989 11:18:41 -1301.918800 0.006467 BFGS: 9990 11:18:41 -1301.918693 0.000002 BFGS: 9991 11:18:41 -1301.918698 0.000002 BFGS: 9992 11:18:41 -1301.918681 0.000002 BFGS: 9993 11:18:41 -1301.918719 0.000003 BFGS: 9994 11:18:41 -1301.918684 0.000002 BFGS: 9995 11:18:41 -1301.918712 0.000002 BFGS: 9996 11:18:41 -1301.918688 0.000002 BFGS: 9997 11:18:41 -1301.918718 0.000003 BFGS: 9998 11:18:41 -1301.918767 0.006468 BFGS: 9999 11:18:41 -1301.918800 0.006467 BFGS: 10000 11:18:41 -1301.918685 0.000002 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.3669619906448726e-06 eV/Angstrom Maximum stress component: 1.7139892768590538e-07 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 7.62766403e-32 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [1.10509794e-16 0.00000000e+00 6.25000055e-01] [6.02503902e-17 8.47937246e-17 3.74999945e-01] [6.66666667e-01 3.33333333e-01 9.58333388e-01] [6.66666667e-01 3.33333333e-01 7.08333279e-01] [3.33333333e-01 6.66666667e-01 2.91666721e-01] [3.33333333e-01 6.66666667e-01 4.16666121e-02] [5.00000000e-01 0.00000000e+00 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 3.35717953e-30 7.60391711e-01] [3.59461954e-17 1.14449302e-30 2.39608289e-01] [6.66666667e-01 3.33333333e-01 9.37250443e-02] [6.66666667e-01 3.33333333e-01 5.72941622e-01] [3.33333333e-01 6.66666667e-01 4.27058378e-01] [3.33333333e-01 6.66666667e-01 9.06274956e-01] [5.13855530e-01 4.86144470e-01 2.46536082e-01] [5.13855530e-01 2.77110604e-02 2.46536082e-01] [9.72288940e-01 4.86144470e-01 2.46536082e-01] [4.86144470e-01 5.13855530e-01 7.53463918e-01] [2.77110604e-02 5.13855530e-01 7.53463918e-01] [4.86144470e-01 9.72288940e-01 7.53463918e-01] [1.80522197e-01 8.19477803e-01 5.79869415e-01] [1.80522197e-01 3.61044394e-01 5.79869415e-01] [6.38955606e-01 8.19477803e-01 5.79869415e-01] [1.52811136e-01 8.47188864e-01 8.67972514e-02] [6.94377727e-01 8.47188864e-01 8.67972514e-02] [1.52811136e-01 3.05622273e-01 8.67972514e-02] [8.47188864e-01 1.52811136e-01 9.13202749e-01] [8.47188864e-01 6.94377727e-01 9.13202749e-01] [3.05622273e-01 1.52811136e-01 9.13202749e-01] [8.19477803e-01 1.80522197e-01 4.20130585e-01] [3.61044394e-01 1.80522197e-01 4.20130585e-01] [8.19477803e-01 6.38955606e-01 4.20130585e-01]] cellpar = Cell([[5.969224545039143, -1.0523642698893106e-17, -4.500430962484896e-16], [-2.984612272519572, 5.1695000968975044, -8.883556551853998e-16], [-1.9901319528179404e-15, -3.1806642077488887e-15, 14.621554687826674]]) forces = [[-4.88424936e-45 -7.80609401e-45 3.58847156e-29] [ 1.67459978e-44 2.67637509e-44 -1.23033311e-28] [-5.58199927e-45 -8.92125030e-45 4.10111035e-29] [ 1.99223467e-22 2.97358740e-22 -1.36696199e-06] [-1.99223467e-22 -2.82154792e-22 1.36696199e-06] [ 2.08001470e-22 2.97358740e-22 -1.36696199e-06] [-1.90445464e-22 -2.82154792e-22 1.36696199e-06] [ 1.94834465e-22 2.89756766e-22 -1.36696199e-06] [-1.94834465e-22 -2.89756766e-22 1.36696199e-06] [ 1.67427125e-28 -1.15996915e-28 -1.64044414e-28] [ 8.37135623e-29 -2.89992286e-29 1.43538862e-28] [-1.17198987e-28 -2.89992286e-29 1.64044414e-28] [-1.46498734e-28 1.15996915e-28 -7.17694312e-29] [-8.37135623e-29 2.89992286e-29 -1.79423578e-29] [-1.33941700e-28 4.48423885e-44 -2.05055518e-28] [ 1.33941700e-28 -1.15996915e-28 -1.64044414e-28] [ 6.69708498e-29 -3.13424445e-44 1.43538862e-28] [-1.00456275e-28 -5.79984573e-29 1.64044414e-28] [-1.78342545e-23 -2.11947450e-23 1.14905704e-07] [-1.91625278e-24 1.73937581e-23 -1.14905704e-07] [-6.86175044e-24 -3.25977057e-23 1.14905704e-07] [ 4.66724964e-24 2.87967188e-23 -1.14905704e-07] [-2.00287553e-23 -2.49957319e-23 1.14905704e-07] [ 2.47274883e-24 2.49957319e-23 -1.14905704e-07] [ 7.28968746e-07 -4.20870302e-07 2.85458516e-07] [-8.22567307e-23 8.41740603e-07 2.85458516e-07] [-7.28968746e-07 -4.20870302e-07 2.85458516e-07] [-7.28968746e-07 4.20870302e-07 -2.85458516e-07] [ 7.28968746e-07 4.20870302e-07 -2.85458516e-07] [ 2.40260789e-22 -8.41740603e-07 -2.85458516e-07] [ 7.28968746e-07 -4.20870302e-07 2.85458516e-07] [-2.40260789e-22 8.41740603e-07 2.85458516e-07] [-7.28968746e-07 -4.20870302e-07 2.85458516e-07] [-7.28968746e-07 4.20870302e-07 -2.85458516e-07] [ 7.28968746e-07 4.20870302e-07 -2.85458516e-07] [ 1.61258760e-22 -8.41740603e-07 -2.85458516e-07] [ 7.28968746e-07 -4.20870302e-07 2.85458516e-07] [-8.22567307e-23 8.41740603e-07 2.85458516e-07] [-7.28968746e-07 -4.20870302e-07 2.85458516e-07] [-7.28968746e-07 4.20870302e-07 -2.85458516e-07] [ 7.28968746e-07 4.20870302e-07 -2.85458516e-07] [ 8.22567307e-23 -8.41740603e-07 -2.85458516e-07]] stress = [1.60162335e-07 1.60162335e-07 1.71398928e-07 2.49399537e-21 8.73807197e-22 4.96252748e-23] energy per atom = -30.998063933975065 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B4_hR14_166_acd_ch, 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.