element(s): ['Fe', 'O'] AFLOW prototype label: A3B4_cF56_227_ad_e Parameter names: ['a', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['8.5658', '0.74434794'] Parameter values for parameter set 1: ['8.1218', '0.25464885'] model name: Sim_LAMMPS_Buckingham_Vaari_2015_FeO__SM_672759489721_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.625 0.625 0.625 ] [0.86934794 0.86934794 0.86934794]] spacegroup = 227 cell = [[8.5658, 0, 0], [0, 8.5658, 0], [0, 0, 8.5658]] ========================================= Step Time Energy fmax BFGS: 0 04:01:41 -1729.736472 2.925007 BFGS: 1 04:01:41 -1732.595592 1.281730 BFGS: 2 04:01:43 -1733.353180 0.672789 BFGS: 3 04:01:46 -1733.395254 0.662703 BFGS: 4 04:01:49 -1733.597151 0.585304 BFGS: 5 04:01:52 -1733.794510 0.576149 BFGS: 6 04:01:55 -1733.985419 0.534325 BFGS: 7 04:01:57 -1734.172223 0.492867 BFGS: 8 04:02:03 -1734.352487 0.451502 BFGS: 9 04:02:08 -1734.529088 0.410270 BFGS: 10 04:02:11 -1734.700022 0.368729 BFGS: 11 04:02:14 -1734.864657 0.327009 BFGS: 12 04:02:16 -1735.024039 0.285067 BFGS: 13 04:02:17 -1735.174621 0.209060 BFGS: 14 04:02:18 -1735.321511 0.167002 BFGS: 15 04:02:19 -1735.462836 0.124557 BFGS: 16 04:02:19 -1735.597070 0.081594 BFGS: 17 04:02:20 -1735.723638 0.038127 BFGS: 18 04:02:22 -1735.828872 0.001894 BFGS: 19 04:02:25 -1735.828725 0.001042 BFGS: 20 04:02:29 -1735.828759 0.000002 BFGS: 21 04:02:34 -1735.828917 0.000002 BFGS: 22 04:02:37 -1735.828678 0.000003 BFGS: 23 04:02:41 -1735.828841 0.000002 BFGS: 24 04:02:42 -1735.828862 0.000001 BFGS: 25 04:02:46 -1735.828721 0.000002 BFGS: 26 04:02:50 -1735.828852 0.000001 BFGS: 27 04:02:53 -1735.828638 0.000003 BFGS: 28 04:02:58 -1735.828654 0.000002 BFGS: 29 04:03:00 -1735.828852 0.000001 BFGS: 30 04:03:04 -1735.829465 0.028018 BFGS: 31 04:03:08 -1735.827185 0.000879 BFGS: 32 04:03:12 -1735.827085 0.000760 BFGS: 33 04:03:15 -1735.827181 0.000680 BFGS: 34 04:03:18 -1735.827261 0.000640 BFGS: 35 04:03:21 -1735.827893 0.000567 BFGS: 36 04:03:23 -1735.828535 0.000520 BFGS: 37 04:03:27 -1735.828992 0.000211 BFGS: 38 04:03:29 -1735.828865 0.000031 BFGS: 39 04:03:33 -1735.828873 0.000001 BFGS: 40 04:03:38 -1735.828728 0.000002 BFGS: 41 04:03:40 -1735.829074 0.000006 BFGS: 42 04:03:41 -1735.828880 0.000002 BFGS: 43 04:03:41 -1735.828871 0.000002 BFGS: 44 04:03:43 -1735.829028 0.000002 BFGS: 45 04:03:44 -1735.828957 0.000006 BFGS: 46 04:03:47 -1735.828914 0.000001 BFGS: 47 04:03:50 -1735.828992 0.000000 BFGS: 48 04:03:53 -1735.828963 0.000001 BFGS: 49 04:03:57 -1735.828989 0.000001 BFGS: 50 04:03:59 -1735.828963 0.000001 BFGS: 51 04:04:00 -1735.828989 0.000001 BFGS: 52 04:04:02 -1735.828960 0.000001 BFGS: 53 04:04:06 -1735.828989 0.000001 BFGS: 54 04:04:09 -1735.828963 0.000001 BFGS: 55 04:04:12 -1735.828989 0.000001 BFGS: 56 04:04:14 -1735.828963 0.000001 BFGS: 57 04:04:16 -1735.828989 0.000001 BFGS: 58 04:04:18 -1735.828960 0.000001 BFGS: 59 04:04:22 -1735.828989 0.000001 BFGS: 60 04:04:26 -1735.828963 0.000001 BFGS: 61 04:04:30 -1735.828989 0.000001 BFGS: 62 04:04:32 -1735.828960 0.000001 BFGS: 63 04:04:35 -1735.828989 0.000001 BFGS: 64 04:04:39 -1735.828963 0.000001 BFGS: 65 04:04:40 -1735.828989 0.000001 BFGS: 66 04:04:42 -1735.828963 0.000001 BFGS: 67 04:04:44 -1735.828989 0.000001 BFGS: 68 04:04:45 -1735.828960 0.000001 BFGS: 69 04:04:49 -1735.828989 0.000001 BFGS: 70 04:04:52 -1735.828963 0.000001 BFGS: 71 04:04:54 -1735.828989 0.000001 BFGS: 72 04:04:56 -1735.828960 0.000001 BFGS: 73 04:04:59 -1735.828989 0.000001 BFGS: 74 04:05:02 -1735.828963 0.000001 BFGS: 75 04:05:06 -1735.828989 0.000001 BFGS: 76 04:05:09 -1735.828963 0.000001 BFGS: 77 04:05:10 -1735.828989 0.000001 BFGS: 78 04:05:11 -1735.828960 0.000001 BFGS: 79 04:05:13 -1735.828989 0.000001 BFGS: 80 04:05:16 -1735.828963 0.000001 BFGS: 81 04:05:16 -1735.828989 0.000001 BFGS: 82 04:05:19 -1735.828960 0.000001 BFGS: 83 04:05:22 -1735.828989 0.000001 BFGS: 84 04:05:26 -1735.828963 0.000001 BFGS: 85 04:05:29 -1735.828989 0.000001 BFGS: 86 04:05:33 -1735.828963 0.000001 BFGS: 87 04:05:35 -1735.828989 0.000001 BFGS: 88 04:05:38 -1735.828960 0.000001 BFGS: 89 04:05:42 -1735.828989 0.000001 BFGS: 90 04:05:45 -1735.828963 0.000001 BFGS: 91 04:05:47 -1735.828989 0.000001 BFGS: 92 04:05:51 -1735.828960 0.000001 BFGS: 93 04:05:53 -1735.828989 0.000001 BFGS: 94 04:05:56 -1735.828963 0.000001 BFGS: 95 04:05:59 -1735.828989 0.000001 BFGS: 96 04:06:04 -1735.828963 0.000001 BFGS: 97 04:06:08 -1735.828989 0.000001 BFGS: 98 04:06:13 -1735.828960 0.000001 BFGS: 99 04:06:17 -1735.828989 0.000001 BFGS: 100 04:06:22 -1735.828963 0.000001 BFGS: 101 04:06:27 -1735.828989 0.000001 BFGS: 102 04:06:32 -1735.828960 0.000001 BFGS: 103 04:06:36 -1735.828989 0.000001 BFGS: 104 04:06:39 -1735.828963 0.000001 BFGS: 105 04:06:43 -1735.828989 0.000001 BFGS: 106 04:06:48 -1735.828963 0.000001 BFGS: 107 04:06:49 -1735.828989 0.000001 BFGS: 108 04:06:53 -1735.828960 0.000001 BFGS: 109 04:06:56 -1735.828989 0.000001 BFGS: 110 04:06:59 -1735.828963 0.000001 BFGS: 111 04:07:03 -1735.829772 0.028017 BFGS: 112 04:07:08 -1735.815518 0.005433 BFGS: 113 04:07:08 -1735.817687 0.004557 BFGS: 114 04:07:10 -1735.829037 0.000257 BFGS: 115 04:07:15 -1735.829005 0.000069 BFGS: 116 04:07:17 -1735.828933 0.000001 BFGS: 117 04:07:20 -1735.828832 0.000002 BFGS: 118 04:07:24 -1735.825375 0.003518 BFGS: 119 04:07:29 -1735.828746 0.000002 BFGS: 120 04:07:35 -1735.829101 0.000004 BFGS: 121 04:07:41 -1735.828771 0.000001 BFGS: 122 04:07:45 -1735.828754 0.000001 BFGS: 123 04:07:47 -1735.828934 0.000002 BFGS: 124 04:07:50 -1735.828756 0.000002 BFGS: 125 04:07:52 -1735.828753 0.000001 BFGS: 126 04:07:56 -1735.828756 0.000001 BFGS: 127 04:07:59 -1735.828933 0.000002 BFGS: 128 04:08:00 -1735.828753 0.000001 BFGS: 129 04:08:00 -1735.828754 0.000001 BFGS: 130 04:08:03 -1735.828756 0.000001 BFGS: 131 04:08:06 -1735.828949 0.000002 BFGS: 132 04:08:08 -1735.828753 0.000001 BFGS: 133 04:08:12 -1735.828754 0.000001 BFGS: 134 04:08:15 -1735.828755 0.000001 BFGS: 135 04:08:16 -1735.828756 0.000001 BFGS: 136 04:08:18 -1735.828949 0.000002 BFGS: 137 04:08:23 -1735.828754 0.000001 BFGS: 138 04:08:26 -1735.828755 0.000001 BFGS: 139 04:08:32 -1735.828756 0.000001 BFGS: 140 04:08:37 -1735.828949 0.000002 BFGS: 141 04:08:40 -1735.828715 0.000001 BFGS: 142 04:08:44 -1735.828716 0.000001 BFGS: 143 04:08:47 -1735.828716 0.000001 BFGS: 144 04:08:51 -1735.829699 0.028014 BFGS: 145 04:08:53 -1735.827145 0.001845 BFGS: 146 04:08:58 -1735.827119 0.001696 BFGS: 147 04:09:03 -1735.828437 0.000137 BFGS: 148 04:09:06 -1735.828542 0.000163 BFGS: 149 04:09:09 -1735.828579 0.000179 BFGS: 150 04:09:14 -1735.828694 0.000211 BFGS: 151 04:09:20 -1735.828757 0.000223 BFGS: 152 04:09:23 -1735.828676 0.000193 BFGS: 153 04:09:26 -1735.828714 0.000104 BFGS: 154 04:09:27 -1735.828766 0.000020 BFGS: 155 04:09:28 -1735.828817 0.000002 BFGS: 156 04:09:30 -1735.828675 0.000003 BFGS: 157 04:09:36 -1735.829642 0.028009 BFGS: 158 04:09:38 -1735.828806 0.000015 BFGS: 159 04:09:42 -1735.828947 0.000015 BFGS: 160 04:09:43 -1735.828900 0.000015 BFGS: 161 04:09:46 -1735.828906 0.000015 BFGS: 162 04:09:49 -1735.828983 0.000016 BFGS: 163 04:09:53 -1735.828905 0.000015 BFGS: 164 04:09:57 -1735.828983 0.000016 BFGS: 165 04:10:02 -1735.828911 0.000015 BFGS: 166 04:10:08 -1735.828982 0.000016 BFGS: 167 04:10:14 -1735.828911 0.000015 BFGS: 168 04:10:17 -1735.828982 0.000016 BFGS: 169 04:10:20 -1735.828913 0.000015 BFGS: 170 04:10:24 -1735.828977 0.000016 BFGS: 171 04:10:27 -1735.828911 0.000015 BFGS: 172 04:10:29 -1735.828977 0.000016 BFGS: 173 04:10:34 -1735.828913 0.000015 BFGS: 174 04:10:39 -1735.828977 0.000016 BFGS: 175 04:10:42 -1735.828912 0.000015 BFGS: 176 04:10:44 -1735.828977 0.000016 BFGS: 177 04:10:48 -1735.828899 0.000015 BFGS: 178 04:10:51 -1735.828949 0.000016 BFGS: 179 04:10:55 -1735.828946 0.000015 BFGS: 180 04:10:58 -1735.828917 0.000015 BFGS: 181 04:11:00 -1735.828920 0.000015 BFGS: 182 04:11:02 -1735.828945 0.000015 BFGS: 183 04:11:08 -1735.828937 0.000015 BFGS: 184 04:11:13 -1735.828917 0.000015 BFGS: 185 04:11:16 -1735.828948 0.000015 BFGS: 186 04:11:17 -1735.828937 0.000015 BFGS: 187 04:11:19 -1735.828917 0.000015 BFGS: 188 04:11:21 -1735.828948 0.000015 BFGS: 189 04:11:24 -1735.828937 0.000015 BFGS: 190 04:11:26 -1735.828919 0.000015 BFGS: 191 04:11:29 -1735.828947 0.000015 BFGS: 192 04:11:31 -1735.828936 0.000015 BFGS: 193 04:11:35 -1735.828922 0.000015 BFGS: 194 04:11:38 -1735.828947 0.000015 BFGS: 195 04:11:40 -1735.828936 0.000015 BFGS: 196 04:11:44 -1735.828921 0.000015 BFGS: 197 04:11:46 -1735.828946 0.000015 BFGS: 198 04:11:50 -1735.828935 0.000015 BFGS: 199 04:11:50 -1735.828939 0.000015 BFGS: 200 04:11:51 -1735.828939 0.000015 BFGS: 201 04:11:52 -1735.828939 0.000015 BFGS: 202 04:11:53 -1735.828939 0.000015 BFGS: 203 04:11:54 -1735.828939 0.000015 BFGS: 204 04:11:56 -1735.828939 0.000015 BFGS: 205 04:11:59 -1735.828938 0.000015 BFGS: 206 04:12:03 -1735.828938 0.000015 BFGS: 207 04:12:04 -1735.828937 0.000015 BFGS: 208 04:12:06 -1735.828937 0.000015 BFGS: 209 04:12:11 -1735.828937 0.000015 BFGS: 210 04:12:14 -1735.828937 0.000015 BFGS: 211 04:12:16 -1735.828937 0.000015 BFGS: 212 04:12:18 -1735.828937 0.000015 BFGS: 213 04:12:22 -1735.828936 0.000015 BFGS: 214 04:12:25 -1735.828936 0.000015 BFGS: 215 04:12:26 -1735.828936 0.000015 BFGS: 216 04:12:27 -1735.828936 0.000015 BFGS: 217 04:12:28 -1735.828831 0.000014 BFGS: 218 04:12:32 -1735.828830 0.000014 BFGS: 219 04:12:34 -1735.828830 0.000014 BFGS: 220 04:12:38 -1735.828830 0.000014 BFGS: 221 04:12:41 -1735.828830 0.000014 BFGS: 222 04:12:46 -1735.828830 0.000014 BFGS: 223 04:12:51 -1735.828830 0.000014 BFGS: 224 04:12:56 -1735.829611 0.028003 BFGS: 225 04:13:01 -1735.828788 0.000020 BFGS: 226 04:13:03 -1735.828696 0.000019 BFGS: 227 04:13:06 -1735.828732 0.000019 BFGS: 228 04:13:11 -1735.828736 0.000019 BFGS: 229 04:13:13 -1735.828716 0.000019 BFGS: 230 04:13:14 -1735.828806 0.000021 BFGS: 231 04:13:16 -1735.828716 0.000019 BFGS: 232 04:13:19 -1735.828819 0.000021 BFGS: 233 04:13:23 -1735.828715 0.000019 BFGS: 234 04:13:24 -1735.828819 0.000021 BFGS: 235 04:13:27 -1735.828685 0.000019 BFGS: 236 04:13:30 -1735.829600 0.027996 BFGS: 237 04:13:31 -1735.828768 0.000028 BFGS: 238 04:13:31 -1735.828836 0.000029 BFGS: 239 04:13:32 -1735.828770 0.000028 BFGS: 240 04:13:33 -1735.828756 0.000028 BFGS: 241 04:13:34 -1735.828769 0.000028 BFGS: 242 04:13:35 -1735.828755 0.000028 BFGS: 243 04:13:39 -1735.828768 0.000028 BFGS: 244 04:13:44 -1735.828755 0.000028 BFGS: 245 04:13:49 -1735.828754 0.000028 BFGS: 246 04:13:52 -1735.828754 0.000028 BFGS: 247 04:13:55 -1735.828756 0.000028 BFGS: 248 04:13:57 -1735.828753 0.000028 BFGS: 249 04:13:59 -1735.828755 0.000028 BFGS: 250 04:14:03 -1735.828756 0.000028 BFGS: 251 04:14:06 -1735.828676 0.000027 BFGS: 252 04:14:08 -1735.828728 0.000028 BFGS: 253 04:14:10 -1735.828703 0.000027 BFGS: 254 04:14:11 -1735.828744 0.000028 BFGS: 255 04:14:13 -1735.828707 0.000027 BFGS: 256 04:14:17 -1735.828703 0.000027 BFGS: 257 04:14:23 -1735.828744 0.000028 BFGS: 258 04:14:28 -1735.828677 0.000027 BFGS: 259 04:14:30 -1735.828703 0.000027 BFGS: 260 04:14:32 -1735.828718 0.000027 BFGS: 261 04:14:34 -1735.828681 0.000027 BFGS: 262 04:14:36 -1735.828674 0.000027 BFGS: 263 04:14:37 -1735.828719 0.000027 BFGS: 264 04:14:39 -1735.828681 0.000027 BFGS: 265 04:14:42 -1735.828672 0.000027 BFGS: 266 04:14:45 -1735.828718 0.000027 BFGS: 267 04:14:48 -1735.828681 0.000027 BFGS: 268 04:14:52 -1735.828677 0.000027 BFGS: 269 04:14:56 -1735.828720 0.000027 BFGS: 270 04:14:59 -1735.828680 0.000027 BFGS: 271 04:15:02 -1735.828677 0.000027 BFGS: 272 04:15:06 -1735.828720 0.000027 BFGS: 273 04:15:10 -1735.828680 0.000027 BFGS: 274 04:15:13 -1735.829444 0.027990 BFGS: 275 04:15:17 -1735.828909 0.000037 BFGS: 276 04:15:22 -1735.828849 0.000037 BFGS: 277 04:15:26 -1735.828890 0.000037 BFGS: 278 04:15:30 -1735.828891 0.000037 BFGS: 279 04:15:33 -1735.828870 0.000037 BFGS: 280 04:15:37 -1735.828856 0.000037 BFGS: 281 04:15:41 -1735.828889 0.000037 BFGS: 282 04:15:47 -1735.828851 0.000036 BFGS: 283 04:15:52 -1735.828833 0.000036 BFGS: 284 04:15:59 -1735.828849 0.000036 BFGS: 285 04:16:03 -1735.828826 0.000036 BFGS: 286 04:16:04 -1735.828713 0.000034 BFGS: 287 04:16:05 -1735.828723 0.000034 BFGS: 288 04:16:06 -1735.828718 0.000034 BFGS: 289 04:16:07 -1735.828722 0.000034 BFGS: 290 04:16:10 -1735.828738 0.000035 BFGS: 291 04:16:13 -1735.828722 0.000034 BFGS: 292 04:16:15 -1735.828737 0.000035 BFGS: 293 04:16:16 -1735.828721 0.000034 BFGS: 294 04:16:17 -1735.828707 0.000035 BFGS: 295 04:16:19 -1735.828695 0.000034 BFGS: 296 04:16:20 -1735.828692 0.000034 BFGS: 297 04:16:22 -1735.828692 0.000034 BFGS: 298 04:16:25 -1735.828700 0.000034 BFGS: 299 04:16:28 -1735.828704 0.000035 BFGS: 300 04:16:31 -1735.828698 0.000034 BFGS: 301 04:16:36 -1735.828697 0.000034 BFGS: 302 04:16:38 -1735.828697 0.000034 BFGS: 303 04:16:40 -1735.828697 0.000034 BFGS: 304 04:16:43 -1735.828697 0.000034 BFGS: 305 04:16:47 -1735.828696 0.000034 BFGS: 306 04:16:52 -1735.828696 0.000034 BFGS: 307 04:16:54 -1735.828696 0.000034 BFGS: 308 04:16:55 -1735.828696 0.000034 BFGS: 309 04:16:59 -1735.828696 0.000034 BFGS: 310 04:17:00 -1735.828700 0.000034 BFGS: 311 04:17:03 -1735.828700 0.000034 BFGS: 312 04:17:04 -1735.828699 0.000034 BFGS: 313 04:17:06 -1735.829480 0.027982 BFGS: 314 04:17:08 -1735.828655 0.000040 BFGS: 315 04:17:11 -1735.828687 0.000040 BFGS: 316 04:17:14 -1735.828751 0.000041 BFGS: 317 04:17:17 -1735.828805 0.000042 BFGS: 318 04:17:18 -1735.828750 0.000041 BFGS: 319 04:17:19 -1735.828786 0.000042 BFGS: 320 04:17:22 -1735.828755 0.000041 BFGS: 321 04:17:25 -1735.828786 0.000042 BFGS: 322 04:17:28 -1735.828754 0.000041 BFGS: 323 04:17:30 -1735.828773 0.000041 BFGS: 324 04:17:31 -1735.828743 0.000041 BFGS: 325 04:17:35 -1735.828771 0.000041 BFGS: 326 04:17:39 -1735.828743 0.000041 BFGS: 327 04:17:43 -1735.828770 0.000041 BFGS: 328 04:17:46 -1735.828742 0.000041 BFGS: 329 04:17:50 -1735.828770 0.000041 BFGS: 330 04:17:54 -1735.828741 0.000041 BFGS: 331 04:17:57 -1735.828713 0.000041 BFGS: 332 04:17:59 -1735.828741 0.000041 BFGS: 333 04:18:01 -1735.828712 0.000041 BFGS: 334 04:18:03 -1735.828740 0.000041 BFGS: 335 04:18:06 -1735.828711 0.000041 BFGS: 336 04:18:09 -1735.828756 0.000041 BFGS: 337 04:18:12 -1735.828740 0.000041 BFGS: 338 04:18:15 -1735.828699 0.000040 BFGS: 339 04:18:17 -1735.828765 0.000041 BFGS: 340 04:18:20 -1735.828744 0.000041 BFGS: 341 04:18:25 -1735.828734 0.000041 BFGS: 342 04:18:30 -1735.828705 0.000041 BFGS: 343 04:18:35 -1735.828770 0.000042 BFGS: 344 04:18:40 -1735.828749 0.000041 BFGS: 345 04:18:44 -1735.828734 0.000041 BFGS: 346 04:18:49 -1735.828703 0.000041 BFGS: 347 04:18:52 -1735.829549 0.027975 BFGS: 348 04:18:53 -1735.828851 0.000050 BFGS: 349 04:18:56 -1735.828864 0.000051 BFGS: 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0.000000 BFGS: 9866 06:52:54 -1735.828964 0.000001 BFGS: 9867 06:52:54 -1735.828998 0.000000 BFGS: 9868 06:52:54 -1735.828964 0.000001 BFGS: 9869 06:52:54 -1735.828998 0.000000 BFGS: 9870 06:52:54 -1735.828991 0.000000 BFGS: 9871 06:52:54 -1735.828964 0.000001 BFGS: 9872 06:52:55 -1735.828998 0.000000 BFGS: 9873 06:52:55 -1735.828964 0.000001 BFGS: 9874 06:52:55 -1735.828998 0.000000 BFGS: 9875 06:52:55 -1735.828964 0.000001 BFGS: 9876 06:52:55 -1735.828998 0.000000 BFGS: 9877 06:52:56 -1735.828991 0.000000 BFGS: 9878 06:52:56 -1735.828964 0.000001 BFGS: 9879 06:52:57 -1735.828998 0.000000 BFGS: 9880 06:52:57 -1735.828964 0.000001 BFGS: 9881 06:52:58 -1735.828998 0.000000 BFGS: 9882 06:52:58 -1735.828964 0.000001 BFGS: 9883 06:52:58 -1735.828998 0.000000 BFGS: 9884 06:52:59 -1735.828991 0.000000 BFGS: 9885 06:52:59 -1735.828964 0.000001 BFGS: 9886 06:52:59 -1735.828998 0.000000 BFGS: 9887 06:52:59 -1735.828964 0.000001 BFGS: 9888 06:52:59 -1735.828998 0.000000 BFGS: 9889 06:52:59 -1735.828964 0.000001 BFGS: 9890 06:52:59 -1735.828998 0.000000 BFGS: 9891 06:52:59 -1735.828991 0.000000 BFGS: 9892 06:52:59 -1735.828964 0.000001 BFGS: 9893 06:53:00 -1735.828998 0.000000 BFGS: 9894 06:53:00 -1735.828964 0.000001 BFGS: 9895 06:53:00 -1735.828998 0.000000 BFGS: 9896 06:53:00 -1735.828964 0.000001 BFGS: 9897 06:53:00 -1735.828998 0.000000 BFGS: 9898 06:53:01 -1735.828991 0.000000 BFGS: 9899 06:53:01 -1735.828964 0.000001 BFGS: 9900 06:53:02 -1735.828998 0.000000 BFGS: 9901 06:53:03 -1735.828964 0.000001 BFGS: 9902 06:53:03 -1735.828998 0.000000 BFGS: 9903 06:53:03 -1735.828964 0.000001 BFGS: 9904 06:53:03 -1735.828998 0.000000 BFGS: 9905 06:53:04 -1735.828991 0.000000 BFGS: 9906 06:53:04 -1735.828964 0.000001 BFGS: 9907 06:53:04 -1735.828998 0.000000 BFGS: 9908 06:53:05 -1735.828964 0.000001 BFGS: 9909 06:53:05 -1735.828998 0.000000 BFGS: 9910 06:53:05 -1735.828964 0.000001 BFGS: 9911 06:53:06 -1735.828998 0.000000 BFGS: 9912 06:53:06 -1735.828991 0.000000 BFGS: 9913 06:53:06 -1735.828964 0.000001 BFGS: 9914 06:53:06 -1735.828998 0.000000 BFGS: 9915 06:53:06 -1735.828964 0.000001 BFGS: 9916 06:53:06 -1735.828998 0.000000 BFGS: 9917 06:53:06 -1735.828964 0.000001 BFGS: 9918 06:53:06 -1735.828998 0.000000 BFGS: 9919 06:53:07 -1735.828991 0.000000 BFGS: 9920 06:53:07 -1735.828964 0.000001 BFGS: 9921 06:53:07 -1735.828998 0.000000 BFGS: 9922 06:53:07 -1735.828964 0.000001 BFGS: 9923 06:53:07 -1735.828998 0.000000 BFGS: 9924 06:53:08 -1735.828964 0.000001 BFGS: 9925 06:53:08 -1735.828998 0.000000 BFGS: 9926 06:53:09 -1735.828991 0.000000 BFGS: 9927 06:53:09 -1735.828964 0.000001 BFGS: 9928 06:53:10 -1735.828998 0.000000 BFGS: 9929 06:53:10 -1735.828964 0.000001 BFGS: 9930 06:53:10 -1735.828998 0.000000 BFGS: 9931 06:53:10 -1735.828964 0.000001 BFGS: 9932 06:53:10 -1735.828998 0.000000 BFGS: 9933 06:53:10 -1735.828991 0.000000 BFGS: 9934 06:53:10 -1735.828964 0.000001 BFGS: 9935 06:53:10 -1735.828998 0.000000 BFGS: 9936 06:53:10 -1735.828964 0.000001 BFGS: 9937 06:53:10 -1735.828998 0.000000 BFGS: 9938 06:53:10 -1735.828964 0.000001 BFGS: 9939 06:53:10 -1735.828998 0.000000 BFGS: 9940 06:53:11 -1735.828991 0.000000 BFGS: 9941 06:53:11 -1735.828964 0.000001 BFGS: 9942 06:53:11 -1735.828998 0.000000 BFGS: 9943 06:53:11 -1735.828964 0.000001 BFGS: 9944 06:53:11 -1735.828998 0.000000 BFGS: 9945 06:53:11 -1735.828964 0.000001 BFGS: 9946 06:53:11 -1735.828998 0.000000 BFGS: 9947 06:53:11 -1735.828991 0.000000 BFGS: 9948 06:53:11 -1735.828964 0.000001 BFGS: 9949 06:53:11 -1735.828998 0.000000 BFGS: 9950 06:53:11 -1735.828964 0.000001 BFGS: 9951 06:53:12 -1735.828998 0.000000 BFGS: 9952 06:53:12 -1735.828964 0.000001 BFGS: 9953 06:53:12 -1735.828998 0.000000 BFGS: 9954 06:53:12 -1735.828991 0.000000 BFGS: 9955 06:53:12 -1735.828964 0.000001 BFGS: 9956 06:53:12 -1735.828998 0.000000 BFGS: 9957 06:53:12 -1735.828964 0.000001 BFGS: 9958 06:53:12 -1735.828998 0.000000 BFGS: 9959 06:53:12 -1735.828964 0.000001 BFGS: 9960 06:53:12 -1735.828998 0.000000 BFGS: 9961 06:53:13 -1735.828991 0.000000 BFGS: 9962 06:53:13 -1735.828964 0.000001 BFGS: 9963 06:53:13 -1735.828998 0.000000 BFGS: 9964 06:53:13 -1735.828964 0.000001 BFGS: 9965 06:53:14 -1735.828998 0.000000 BFGS: 9966 06:53:14 -1735.828964 0.000001 BFGS: 9967 06:53:14 -1735.828998 0.000000 BFGS: 9968 06:53:15 -1735.828991 0.000000 BFGS: 9969 06:53:15 -1735.828964 0.000001 BFGS: 9970 06:53:15 -1735.828998 0.000000 BFGS: 9971 06:53:15 -1735.828964 0.000001 BFGS: 9972 06:53:15 -1735.828998 0.000000 BFGS: 9973 06:53:15 -1735.828964 0.000001 BFGS: 9974 06:53:16 -1735.828998 0.000000 BFGS: 9975 06:53:17 -1735.828991 0.000000 BFGS: 9976 06:53:18 -1735.828964 0.000001 BFGS: 9977 06:53:18 -1735.828998 0.000000 BFGS: 9978 06:53:19 -1735.828964 0.000001 BFGS: 9979 06:53:19 -1735.828998 0.000000 BFGS: 9980 06:53:19 -1735.828964 0.000001 BFGS: 9981 06:53:19 -1735.828998 0.000000 BFGS: 9982 06:53:20 -1735.828991 0.000000 BFGS: 9983 06:53:21 -1735.828964 0.000001 BFGS: 9984 06:53:21 -1735.828998 0.000000 BFGS: 9985 06:53:22 -1735.828964 0.000001 BFGS: 9986 06:53:23 -1735.828998 0.000000 BFGS: 9987 06:53:24 -1735.828964 0.000001 BFGS: 9988 06:53:25 -1735.828998 0.000000 BFGS: 9989 06:53:25 -1735.828991 0.000000 BFGS: 9990 06:53:26 -1735.828964 0.000001 BFGS: 9991 06:53:26 -1735.828998 0.000000 BFGS: 9992 06:53:26 -1735.828964 0.000001 BFGS: 9993 06:53:27 -1735.828998 0.000000 BFGS: 9994 06:53:28 -1735.828964 0.000001 BFGS: 9995 06:53:28 -1735.828998 0.000000 BFGS: 9996 06:53:28 -1735.828991 0.000000 BFGS: 9997 06:53:29 -1735.828964 0.000001 BFGS: 9998 06:53:30 -1735.828998 0.000000 BFGS: 9999 06:53:30 -1735.828964 0.000001 BFGS: 10000 06:53:31 -1735.828998 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.678771725405839e-07 eV/Angstrom Maximum stress component: 1.8712878518155654e-08 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 4.50284161e-30 0.00000000e+00] [1.04649833e-29 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [6.25000000e-01 6.25000000e-01 6.25000000e-01] [3.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 8.75000000e-01] [8.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 1.25000000e-01 1.25000000e-01] [3.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 8.75000000e-01] [8.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 1.25000000e-01] [6.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 1.25000000e-01 6.25000000e-01] [8.64598508e-01 8.64598508e-01 8.64598508e-01] [1.35401492e-01 6.35401492e-01 3.64598508e-01] [6.35401492e-01 3.64598508e-01 1.35401492e-01] [3.64598508e-01 1.35401492e-01 6.35401492e-01] [6.14598508e-01 1.14598508e-01 8.85401492e-01] [3.85401492e-01 3.85401492e-01 3.85401492e-01] [1.14598508e-01 8.85401492e-01 6.14598508e-01] [8.85401492e-01 6.14598508e-01 1.14598508e-01] [1.14598508e-01 6.14598508e-01 8.85401492e-01] [6.14598508e-01 8.85401492e-01 1.14598508e-01] [8.85401492e-01 1.14598508e-01 6.14598508e-01] [6.35401492e-01 1.35401492e-01 3.64598508e-01] [1.35401492e-01 3.64598508e-01 6.35401492e-01] [3.64598508e-01 6.35401492e-01 1.35401492e-01] [8.64598508e-01 3.64598508e-01 3.64598508e-01] [1.35401492e-01 1.35401492e-01 8.64598508e-01] [6.35401492e-01 8.64598508e-01 6.35401492e-01] [6.14598508e-01 6.14598508e-01 3.85401492e-01] [3.85401492e-01 8.85401492e-01 8.85401492e-01] [1.14598508e-01 3.85401492e-01 1.14598508e-01] [1.14598508e-01 1.14598508e-01 3.85401492e-01] [6.14598508e-01 3.85401492e-01 6.14598508e-01] [6.35401492e-01 6.35401492e-01 8.64598508e-01] [1.35401492e-01 8.64598508e-01 1.35401492e-01] [3.64598508e-01 8.64598508e-01 3.64598508e-01] [8.64598508e-01 1.35401492e-01 1.35401492e-01] [8.85401492e-01 3.85401492e-01 8.85401492e-01] [3.85401492e-01 6.14598508e-01 6.14598508e-01] [3.85401492e-01 1.14598508e-01 1.14598508e-01] [8.64598508e-01 6.35401492e-01 6.35401492e-01] [3.64598508e-01 3.64598508e-01 8.64598508e-01] [8.85401492e-01 8.85401492e-01 3.85401492e-01]] cellpar = Cell([[8.445799838580587, 5.353012139916385e-32, -9.518631767519035e-32], [-1.5677358140348098e-32, 8.445799838580587, 4.313023086748968e-18], [9.520878588930493e-32, 4.313023086748559e-18, 8.445799838580587]]) forces = [[-1.28809519e-28 8.88341507e-29 4.88587829e-29] [ 6.21839055e-29 -1.33251226e-29 -6.80475059e-48] [-1.02159273e-28 -5.77421980e-29 -4.44170754e-30] [ 3.55336603e-29 -2.04142518e-47 -3.99753678e-29] [-3.10919528e-29 -5.10796367e-29 -9.99384196e-30] [-2.44293915e-29 -1.31030372e-28 -7.10673206e-29] [-4.44170754e-29 9.88279927e-29 -2.22085377e-30] [-5.33004904e-29 2.23195804e-28 -4.21962216e-29] [ 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] [ 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] [ 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] [ 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] [-2.67877173e-07 -2.67877173e-07 -2.67877173e-07] [ 2.67877173e-07 2.67877173e-07 -2.67877173e-07] [ 2.67877173e-07 -2.67877173e-07 2.67877173e-07] [-2.67877173e-07 2.67877173e-07 2.67877173e-07] [-2.67877173e-07 -2.67877173e-07 2.67877173e-07] [ 2.67877173e-07 2.67877173e-07 2.67877173e-07] [-2.67877173e-07 2.67877173e-07 -2.67877173e-07] [ 2.67877173e-07 -2.67877173e-07 -2.67877173e-07] [-2.67877173e-07 -2.67877173e-07 2.67877173e-07] [-2.67877173e-07 2.67877173e-07 -2.67877173e-07] [ 2.67877173e-07 -2.67877173e-07 -2.67877173e-07] [ 2.67877173e-07 2.67877173e-07 -2.67877173e-07] [ 2.67877173e-07 -2.67877173e-07 2.67877173e-07] [-2.67877173e-07 2.67877173e-07 2.67877173e-07] [-2.67877173e-07 -2.67877173e-07 -2.67877173e-07] [ 2.67877173e-07 2.67877173e-07 -2.67877173e-07] [ 2.67877173e-07 -2.67877173e-07 2.67877173e-07] [-2.67877173e-07 -2.67877173e-07 2.67877173e-07] [ 2.67877173e-07 2.67877173e-07 2.67877173e-07] [-2.67877173e-07 2.67877173e-07 -2.67877173e-07] [-2.67877173e-07 -2.67877173e-07 2.67877173e-07] [-2.67877173e-07 2.67877173e-07 -2.67877173e-07] [ 2.67877173e-07 2.67877173e-07 -2.67877173e-07] [ 2.67877173e-07 -2.67877173e-07 2.67877173e-07] [-2.67877173e-07 -2.67877173e-07 -2.67877173e-07] [-2.67877173e-07 2.67877173e-07 2.67877173e-07] [ 2.67877173e-07 2.67877173e-07 2.67877173e-07] [ 2.67877173e-07 -2.67877173e-07 -2.67877173e-07] [ 2.67877173e-07 -2.67877173e-07 -2.67877173e-07] [-2.67877173e-07 2.67877173e-07 2.67877173e-07] [-2.67877173e-07 -2.67877173e-07 -2.67877173e-07] [ 2.67877173e-07 2.67877173e-07 2.67877173e-07]] stress = [ 1.87128785e-08 1.87128785e-08 1.87128785e-08 -4.14548394e-27 -1.10590766e-31 -1.32396007e-50] energy per atom = -30.996946400001207 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.625 0.625 0.625 ] [0.37964885 0.37964885 0.37964885]] spacegroup = 227 cell = [[8.1218, 0, 0], [0, 8.1218, 0], [0, 0, 8.1218]] ========================================= Step Time Energy fmax BFGS: 0 06:53:59 -1730.462365 3.666866 BFGS: 1 06:53:59 -1734.301122 2.020130 BFGS: 2 06:53:59 -1734.780158 2.025994 BFGS: 3 06:54:00 -1734.904756 1.990349 BFGS: 4 06:54:00 -1735.031273 1.945078 BFGS: 5 06:54:00 -1735.159207 1.896869 BFGS: 6 06:54:00 -1735.290160 1.847101 BFGS: 7 06:54:00 -1735.422063 1.796096 BFGS: 8 06:54:00 -1735.550353 1.745060 BFGS: 9 06:54:00 -1735.675054 1.693712 BFGS: 10 06:54:01 -1735.795388 1.642304 BFGS: 11 06:54:01 -1735.911417 1.590855 BFGS: 12 06:54:01 -1736.021247 1.539610 BFGS: 13 06:54:02 -1736.125173 1.488565 BFGS: 14 06:54:03 -1736.221379 1.437762 BFGS: 15 06:54:04 -1736.310903 1.387355 BFGS: 16 06:54:04 -1736.394068 1.337097 BFGS: 17 06:54:04 -1736.470528 1.287130 BFGS: 18 06:54:04 -1736.539642 1.237450 BFGS: 19 06:54:04 -1736.601637 1.188194 BFGS: 20 06:54:04 -1736.656882 1.139163 BFGS: 21 06:54:05 -1736.705895 1.090394 BFGS: 22 06:54:05 -1736.746747 1.042098 BFGS: 23 06:54:05 -1736.779707 0.994134 BFGS: 24 06:54:05 -1736.807684 0.946373 BFGS: 25 06:54:05 -1736.827197 0.898923 BFGS: 26 06:54:05 -1736.838881 0.852010 BFGS: 27 06:54:05 -1736.845445 0.805203 BFGS: 28 06:54:05 -1736.845535 0.758708 BFGS: 29 06:54:06 -1736.839615 0.712517 BFGS: 30 06:54:06 -1736.826666 0.666656 BFGS: 31 06:54:06 -1736.806840 0.621183 BFGS: 32 06:54:07 -1736.780310 0.575890 BFGS: 33 06:54:07 -1736.748773 0.530929 BFGS: 34 06:54:08 -1736.709073 0.486286 BFGS: 35 06:54:08 -1736.663626 0.441980 BFGS: 36 06:54:08 -1736.610706 0.397954 BFGS: 37 06:54:08 -1736.552364 0.354204 BFGS: 38 06:54:08 -1736.489342 0.310730 BFGS: 39 06:54:08 -1736.417113 0.294802 BFGS: 40 06:54:08 -1736.340479 0.224890 BFGS: 41 06:54:09 -1736.257532 0.182252 BFGS: 42 06:54:09 -1736.168798 0.140003 BFGS: 43 06:54:09 -1736.075252 0.097612 BFGS: 44 06:54:09 -1735.975347 0.055857 BFGS: 45 06:54:09 -1735.867739 0.014423 BFGS: 46 06:54:09 -1735.828970 0.000694 BFGS: 47 06:54:09 -1735.828956 0.000516 BFGS: 48 06:54:09 -1735.829498 0.026550 BFGS: 49 06:54:10 -1735.828599 0.006808 BFGS: 50 06:54:10 -1735.828620 0.000361 BFGS: 51 06:54:10 -1735.828588 0.000069 BFGS: 52 06:54:11 -1735.828583 0.000069 BFGS: 53 06:54:11 -1735.828579 0.000067 BFGS: 54 06:54:12 -1735.828715 0.000073 BFGS: 55 06:54:12 -1735.828764 0.000073 BFGS: 56 06:54:13 -1735.829078 0.000028 BFGS: 57 06:54:13 -1735.829000 0.000010 BFGS: 58 06:54:14 -1735.828927 0.000004 BFGS: 59 06:54:14 -1735.829020 0.000001 BFGS: 60 06:54:15 -1735.828810 0.000002 BFGS: 61 06:54:15 -1735.828994 0.000001 BFGS: 62 06:54:16 -1735.828993 0.000000 BFGS: 63 06:54:16 -1735.828884 0.000001 BFGS: 64 06:54:17 -1735.829008 0.000001 BFGS: 65 06:54:18 -1735.829002 0.000000 BFGS: 66 06:54:18 -1735.828972 0.000001 BFGS: 67 06:54:19 -1735.828998 0.000000 BFGS: 68 06:54:19 -1735.828964 0.000001 BFGS: 69 06:54:19 -1735.828998 0.000001 BFGS: 70 06:54:19 -1735.828964 0.000001 BFGS: 71 06:54:20 -1735.829000 0.000001 BFGS: 72 06:54:20 -1735.828964 0.000001 BFGS: 73 06:54:21 -1735.828998 0.000001 BFGS: 74 06:54:21 -1735.828964 0.000001 BFGS: 75 06:54:22 -1735.828999 0.000001 BFGS: 76 06:54:22 -1735.828964 0.000001 BFGS: 77 06:54:22 -1735.829000 0.000001 BFGS: 78 06:54:22 -1735.828964 0.000001 BFGS: 79 06:54:23 -1735.828998 0.000001 BFGS: 80 06:54:23 -1735.828964 0.000001 BFGS: 81 06:54:24 -1735.828999 0.000001 BFGS: 82 06:54:24 -1735.828964 0.000001 BFGS: 83 06:54:24 -1735.829000 0.000001 BFGS: 84 06:54:24 -1735.828964 0.000001 BFGS: 85 06:54:25 -1735.828998 0.000001 BFGS: 86 06:54:26 -1735.828964 0.000001 BFGS: 87 06:54:26 -1735.828999 0.000001 BFGS: 88 06:54:26 -1735.828964 0.000001 BFGS: 89 06:54:26 -1735.829000 0.000001 BFGS: 90 06:54:27 -1735.828964 0.000001 BFGS: 91 06:54:27 -1735.828998 0.000001 BFGS: 92 06:54:27 -1735.828964 0.000001 BFGS: 93 06:54:28 -1735.828999 0.000001 BFGS: 94 06:54:28 -1735.828964 0.000001 BFGS: 95 06:54:29 -1735.829000 0.000001 BFGS: 96 06:54:30 -1735.828964 0.000001 BFGS: 97 06:54:30 -1735.828998 0.000001 BFGS: 98 06:54:31 -1735.828964 0.000001 BFGS: 99 06:54:31 -1735.828999 0.000001 BFGS: 100 06:54:32 -1735.828964 0.000001 BFGS: 101 06:54:33 -1735.829000 0.000001 BFGS: 102 06:54:33 -1735.828964 0.000001 BFGS: 103 06:54:34 -1735.828998 0.000001 BFGS: 104 06:54:35 -1735.828964 0.000001 BFGS: 105 06:54:35 -1735.828999 0.000001 BFGS: 106 06:54:35 -1735.828964 0.000001 BFGS: 107 06:54:36 -1735.829000 0.000001 BFGS: 108 06:54:37 -1735.828964 0.000001 BFGS: 109 06:54:38 -1735.828998 0.000001 BFGS: 110 06:54:38 -1735.828964 0.000001 BFGS: 111 06:54:39 -1735.828999 0.000001 BFGS: 112 06:54:39 -1735.828964 0.000001 BFGS: 113 06:54:40 -1735.829000 0.000001 BFGS: 114 06:54:41 -1735.828964 0.000001 BFGS: 115 06:54:42 -1735.828998 0.000001 BFGS: 116 06:54:42 -1735.829747 0.026565 BFGS: 117 06:54:43 -1735.814560 0.005427 BFGS: 118 06:54:43 -1735.817194 0.004514 BFGS: 119 06:54:44 -1735.828901 0.000609 BFGS: 120 06:54:44 -1735.828806 0.000371 BFGS: 121 06:54:45 -1735.829680 0.026562 BFGS: 122 06:54:46 -1735.827234 0.069899 BFGS: 123 06:54:47 -1735.829028 0.000365 BFGS: 124 06:54:48 -1735.828708 0.000014 BFGS: 125 06:54:49 -1735.828708 0.000014 BFGS: 126 06:54:49 -1735.828708 0.000014 BFGS: 127 06:54:49 -1735.828708 0.000014 BFGS: 128 06:54:49 -1735.828707 0.000013 BFGS: 129 06:54:50 -1735.828708 0.000014 BFGS: 130 06:54:50 -1735.828707 0.000014 BFGS: 131 06:54:50 -1735.828707 0.000013 BFGS: 132 06:54:50 -1735.828771 0.000015 BFGS: 133 06:54:50 -1735.828838 0.000015 BFGS: 134 06:54:51 -1735.829620 0.026550 BFGS: 135 06:54:52 -1735.829006 0.000365 BFGS: 136 06:54:52 -1735.828906 0.000045 BFGS: 137 06:54:52 -1735.828885 0.000030 BFGS: 138 06:54:52 -1735.828836 0.000029 BFGS: 139 06:54:53 -1735.828864 0.000029 BFGS: 140 06:54:53 -1735.828650 0.000026 BFGS: 141 06:54:54 -1735.828690 0.000027 BFGS: 142 06:54:54 -1735.828717 0.000027 BFGS: 143 06:54:54 -1735.828689 0.000027 BFGS: 144 06:54:54 -1735.828745 0.000027 BFGS: 145 06:54:55 -1735.828738 0.000027 BFGS: 146 06:54:55 -1735.828739 0.000027 BFGS: 147 06:54:55 -1735.828777 0.000027 BFGS: 148 06:54:56 -1735.828778 0.000027 BFGS: 149 06:54:57 -1735.828773 0.000027 BFGS: 150 06:54:58 -1735.828772 0.000027 BFGS: 151 06:54:58 -1735.828776 0.000028 BFGS: 152 06:54:59 -1735.828775 0.000028 BFGS: 153 06:55:00 -1735.828775 0.000028 BFGS: 154 06:55:00 -1735.828775 0.000028 BFGS: 155 06:55:01 -1735.828782 0.000028 BFGS: 156 06:55:01 -1735.828781 0.000028 BFGS: 157 06:55:01 -1735.828795 0.000028 BFGS: 158 06:55:02 -1735.828810 0.000029 BFGS: 159 06:55:02 -1735.828808 0.000029 BFGS: 160 06:55:02 -1735.828808 0.000029 BFGS: 161 06:55:02 -1735.828808 0.000029 BFGS: 162 06:55:03 -1735.828807 0.000029 BFGS: 163 06:55:03 -1735.828773 0.000028 BFGS: 164 06:55:04 -1735.828773 0.000028 BFGS: 165 06:55:04 -1735.828772 0.000028 BFGS: 166 06:55:05 -1735.828772 0.000028 BFGS: 167 06:55:06 -1735.828771 0.000028 BFGS: 168 06:55:06 -1735.828771 0.000028 BFGS: 169 06:55:06 -1735.828774 0.000028 BFGS: 170 06:55:07 -1735.828724 0.000027 BFGS: 171 06:55:08 -1735.828723 0.000027 BFGS: 172 06:55:08 -1735.828723 0.000027 BFGS: 173 06:55:09 -1735.828722 0.000027 BFGS: 174 06:55:09 -1735.828722 0.000027 BFGS: 175 06:55:10 -1735.828704 0.000026 BFGS: 176 06:55:10 -1735.828704 0.000026 BFGS: 177 06:55:10 -1735.828704 0.000026 BFGS: 178 06:55:10 -1735.828704 0.000026 BFGS: 179 06:55:10 -1735.828711 0.000026 BFGS: 180 06:55:10 -1735.828711 0.000026 BFGS: 181 06:55:10 -1735.828710 0.000026 BFGS: 182 06:55:11 -1735.828710 0.000026 BFGS: 183 06:55:11 -1735.828708 0.000026 BFGS: 184 06:55:11 -1735.828707 0.000026 BFGS: 185 06:55:12 -1735.828706 0.000026 BFGS: 186 06:55:12 -1735.828685 0.000026 BFGS: 187 06:55:12 -1735.828834 0.000028 BFGS: 188 06:55:12 -1735.828815 0.000028 BFGS: 189 06:55:13 -1735.828821 0.000028 BFGS: 190 06:55:13 -1735.828820 0.000028 BFGS: 191 06:55:13 -1735.828813 0.000027 BFGS: 192 06:55:14 -1735.828813 0.000027 BFGS: 193 06:55:15 -1735.828813 0.000027 BFGS: 194 06:55:15 -1735.829594 0.026537 BFGS: 195 06:55:16 -1735.828732 0.000109 BFGS: 196 06:55:16 -1735.828922 0.000042 BFGS: 197 06:55:16 -1735.828809 0.000041 BFGS: 198 06:55:16 -1735.828625 0.000038 BFGS: 199 06:55:17 -1735.828642 0.000038 BFGS: 200 06:55:17 -1735.828624 0.000038 BFGS: 201 06:55:18 -1735.828623 0.000038 BFGS: 202 06:55:18 -1735.828623 0.000038 BFGS: 203 06:55:18 -1735.828673 0.000038 BFGS: 204 06:55:19 -1735.828674 0.000038 BFGS: 205 06:55:19 -1735.828673 0.000038 BFGS: 206 06:55:19 -1735.828672 0.000038 BFGS: 207 06:55:19 -1735.828677 0.000038 BFGS: 208 06:55:19 -1735.828677 0.000038 BFGS: 209 06:55:19 -1735.828676 0.000038 BFGS: 210 06:55:19 -1735.828675 0.000038 BFGS: 211 06:55:19 -1735.828685 0.000039 BFGS: 212 06:55:20 -1735.828683 0.000039 BFGS: 213 06:55:20 -1735.828680 0.000038 BFGS: 214 06:55:20 -1735.828679 0.000038 BFGS: 215 06:55:20 -1735.828648 0.000038 BFGS: 216 06:55:20 -1735.828648 0.000038 BFGS: 217 06:55:21 -1735.828668 0.000038 BFGS: 218 06:55:21 -1735.828667 0.000038 BFGS: 219 06:55:22 -1735.828667 0.000038 BFGS: 220 06:55:22 -1735.828682 0.000038 BFGS: 221 06:55:22 -1735.828655 0.000038 BFGS: 222 06:55:23 -1735.828769 0.000039 BFGS: 223 06:55:23 -1735.828744 0.000039 BFGS: 224 06:55:23 -1735.828771 0.000039 BFGS: 225 06:55:23 -1735.828742 0.000039 BFGS: 226 06:55:24 -1735.828740 0.000039 BFGS: 227 06:55:24 -1735.829550 0.026525 BFGS: 228 06:55:24 -1735.829575 0.026511 BFGS: 229 06:55:24 -1735.774204 0.019156 BFGS: 230 06:55:25 -1735.799077 0.011197 BFGS: 231 06:55:25 -1735.827599 0.002835 BFGS: 232 06:55:25 -1735.828824 0.000927 BFGS: 233 06:55:25 -1735.828831 0.000007 BFGS: 234 06:55:25 -1735.829056 0.000004 BFGS: 235 06:55:26 -1735.828932 0.000001 BFGS: 236 06:55:26 -1735.828883 0.000002 BFGS: 237 06:55:26 -1735.828838 0.000002 BFGS: 238 06:55:26 -1735.828776 0.000002 BFGS: 239 06:55:26 -1735.828781 0.000000 BFGS: 240 06:55:26 -1735.828724 0.000001 BFGS: 241 06:55:27 -1735.828802 0.000001 BFGS: 242 06:55:27 -1735.828800 0.000000 BFGS: 243 06:55:27 -1735.828798 0.000000 BFGS: 244 06:55:27 -1735.828798 0.000000 BFGS: 245 06:55:27 -1735.828753 0.000001 BFGS: 246 06:55:28 -1735.828799 0.000000 BFGS: 247 06:55:28 -1735.828798 0.000000 BFGS: 248 06:55:28 -1735.828753 0.000001 BFGS: 249 06:55:28 -1735.828799 0.000000 BFGS: 250 06:55:29 -1735.828798 0.000000 BFGS: 251 06:55:29 -1735.828753 0.000001 BFGS: 252 06:55:29 -1735.828799 0.000000 BFGS: 253 06:55:29 -1735.828798 0.000000 BFGS: 254 06:55:29 -1735.828753 0.000001 BFGS: 255 06:55:30 -1735.828799 0.000000 BFGS: 256 06:55:30 -1735.828798 0.000000 BFGS: 257 06:55:30 -1735.828754 0.000001 BFGS: 258 06:55:30 -1735.828799 0.000000 BFGS: 259 06:55:30 -1735.828798 0.000000 BFGS: 260 06:55:30 -1735.828754 0.000001 BFGS: 261 06:55:31 -1735.828799 0.000000 BFGS: 262 06:55:31 -1735.828798 0.000000 BFGS: 263 06:55:32 -1735.828753 0.000001 BFGS: 264 06:55:32 -1735.828799 0.000000 BFGS: 265 06:55:33 -1735.828798 0.000000 BFGS: 266 06:55:33 -1735.828754 0.000001 BFGS: 267 06:55:33 -1735.828799 0.000000 BFGS: 268 06:55:34 -1735.828798 0.000000 BFGS: 269 06:55:34 -1735.828754 0.000001 BFGS: 270 06:55:34 -1735.828799 0.000000 BFGS: 271 06:55:35 -1735.828798 0.000000 BFGS: 272 06:55:35 -1735.828754 0.000001 BFGS: 273 06:55:35 -1735.828799 0.000000 BFGS: 274 06:55:35 -1735.828798 0.000000 BFGS: 275 06:55:36 -1735.828753 0.000001 BFGS: 276 06:55:36 -1735.828799 0.000000 BFGS: 277 06:55:36 -1735.828798 0.000000 BFGS: 278 06:55:36 -1735.828754 0.000001 BFGS: 279 06:55:36 -1735.828799 0.000000 BFGS: 280 06:55:37 -1735.828798 0.000000 BFGS: 281 06:55:38 -1735.828754 0.000001 BFGS: 282 06:55:39 -1735.828799 0.000000 BFGS: 283 06:55:39 -1735.828798 0.000000 BFGS: 284 06:55:40 -1735.828754 0.000001 BFGS: 285 06:55:40 -1735.828799 0.000000 BFGS: 286 06:55:40 -1735.828798 0.000000 BFGS: 287 06:55:41 -1735.828753 0.000001 BFGS: 288 06:55:41 -1735.828799 0.000000 BFGS: 289 06:55:42 -1735.828798 0.000000 BFGS: 290 06:55:42 -1735.828754 0.000001 BFGS: 291 06:55:42 -1735.828799 0.000000 BFGS: 292 06:55:43 -1735.828798 0.000000 BFGS: 293 06:55:43 -1735.828754 0.000001 BFGS: 294 06:55:43 -1735.828799 0.000000 BFGS: 295 06:55:44 -1735.828798 0.000000 BFGS: 296 06:55:45 -1735.828753 0.000001 BFGS: 297 06:55:45 -1735.828799 0.000000 BFGS: 298 06:55:46 -1735.828798 0.000000 BFGS: 299 06:55:46 -1735.828754 0.000001 BFGS: 300 06:55:46 -1735.828799 0.000000 BFGS: 301 06:55:46 -1735.828798 0.000000 BFGS: 302 06:55:47 -1735.828754 0.000001 BFGS: 303 06:55:47 -1735.828799 0.000000 BFGS: 304 06:55:48 -1735.828798 0.000000 BFGS: 305 06:55:48 -1735.828754 0.000001 BFGS: 306 06:55:49 -1735.828799 0.000000 BFGS: 307 06:55:49 -1735.828798 0.000000 BFGS: 308 06:55:50 -1735.828753 0.000001 BFGS: 309 06:55:51 -1735.828799 0.000000 BFGS: 310 06:55:52 -1735.828798 0.000000 BFGS: 311 06:55:52 -1735.828754 0.000001 BFGS: 312 06:55:53 -1735.828799 0.000000 BFGS: 313 06:55:54 -1735.829576 0.026564 BFGS: 314 06:55:54 -1735.824273 0.004405 BFGS: 315 06:55:55 -1735.824885 0.003039 BFGS: 316 06:55:55 -1735.826471 0.000998 BFGS: 317 06:55:56 -1735.826583 0.000941 BFGS: 318 06:55:56 -1735.828793 0.000257 BFGS: 319 06:55:56 -1735.828844 0.000047 BFGS: 320 06:55:56 -1735.828862 0.000001 BFGS: 321 06:55:57 -1735.828992 0.000000 BFGS: 322 06:55:58 -1735.828999 0.000002 BFGS: 323 06:55:59 -1735.828755 0.000004 BFGS: 324 06:56:00 -1735.828978 0.000001 BFGS: 325 06:56:00 -1735.828981 0.000001 BFGS: 326 06:56:01 -1735.828981 0.000001 BFGS: 327 06:56:01 -1735.828990 0.000001 BFGS: 328 06:56:01 -1735.828871 0.000001 BFGS: 329 06:56:02 -1735.828883 0.000001 BFGS: 330 06:56:02 -1735.829059 0.000001 BFGS: 331 06:56:02 -1735.828998 0.000000 BFGS: 332 06:56:03 -1735.828964 0.000001 BFGS: 333 06:56:03 -1735.829000 0.000000 BFGS: 334 06:56:04 -1735.828964 0.000001 BFGS: 335 06:56:04 -1735.828998 0.000001 BFGS: 336 06:56:05 -1735.828964 0.000001 BFGS: 337 06:56:06 -1735.829000 0.000001 BFGS: 338 06:56:06 -1735.828964 0.000001 BFGS: 339 06:56:07 -1735.828998 0.000001 BFGS: 340 06:56:07 -1735.828964 0.000001 BFGS: 341 06:56:07 -1735.829000 0.000001 BFGS: 342 06:56:07 -1735.828964 0.000001 BFGS: 343 06:56:08 -1735.828998 0.000001 BFGS: 344 06:56:08 -1735.828964 0.000001 BFGS: 345 06:56:08 -1735.828999 0.000001 BFGS: 346 06:56:09 -1735.828964 0.000001 BFGS: 347 06:56:09 -1735.829000 0.000001 BFGS: 348 06:56:10 -1735.828964 0.000001 BFGS: 349 06:56:10 -1735.828998 0.000001 BFGS: 350 06:56:10 -1735.828964 0.000001 BFGS: 351 06:56:10 -1735.829000 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0.000031 BFGS: 9725 07:58:51 -1735.828760 0.000031 BFGS: 9726 07:58:51 -1735.828712 0.000031 BFGS: 9727 07:58:52 -1735.828760 0.000031 BFGS: 9728 07:58:52 -1735.828712 0.000031 BFGS: 9729 07:58:52 -1735.828760 0.000031 BFGS: 9730 07:58:52 -1735.828712 0.000031 BFGS: 9731 07:58:52 -1735.829542 0.026533 BFGS: 9732 07:58:53 -1735.828972 0.000034 BFGS: 9733 07:58:53 -1735.828954 0.000034 BFGS: 9734 07:58:53 -1735.828973 0.000034 BFGS: 9735 07:58:53 -1735.828979 0.000034 BFGS: 9736 07:58:53 -1735.828974 0.000034 BFGS: 9737 07:58:53 -1735.828979 0.000034 BFGS: 9738 07:58:54 -1735.828974 0.000034 BFGS: 9739 07:58:54 -1735.828978 0.000034 BFGS: 9740 07:58:55 -1735.828974 0.000034 BFGS: 9741 07:58:56 -1735.828978 0.000034 BFGS: 9742 07:58:56 -1735.828974 0.000034 BFGS: 9743 07:58:56 -1735.828978 0.000034 BFGS: 9744 07:58:57 -1735.828974 0.000034 BFGS: 9745 07:58:58 -1735.828978 0.000034 BFGS: 9746 07:58:59 -1735.828974 0.000034 BFGS: 9747 07:58:59 -1735.828978 0.000034 BFGS: 9748 07:59:00 -1735.828974 0.000034 BFGS: 9749 07:59:00 -1735.828978 0.000034 BFGS: 9750 07:59:00 -1735.828974 0.000034 BFGS: 9751 07:59:00 -1735.829762 0.026531 BFGS: 9752 07:59:00 -1735.828821 0.000034 BFGS: 9753 07:59:00 -1735.828804 0.000033 BFGS: 9754 07:59:01 -1735.828752 0.000033 BFGS: 9755 07:59:02 -1735.828804 0.000033 BFGS: 9756 07:59:03 -1735.828752 0.000033 BFGS: 9757 07:59:03 -1735.829586 0.026532 BFGS: 9758 07:59:04 -1735.828840 0.000035 BFGS: 9759 07:59:04 -1735.828672 0.000032 BFGS: 9760 07:59:04 -1735.828673 0.000032 BFGS: 9761 07:59:05 -1735.828673 0.000032 BFGS: 9762 07:59:05 -1735.828673 0.000032 BFGS: 9763 07:59:05 -1735.828673 0.000032 BFGS: 9764 07:59:06 -1735.828673 0.000032 BFGS: 9765 07:59:06 -1735.828673 0.000032 BFGS: 9766 07:59:06 -1735.828673 0.000032 BFGS: 9767 07:59:06 -1735.828673 0.000032 BFGS: 9768 07:59:06 -1735.828673 0.000032 BFGS: 9769 07:59:07 -1735.829453 0.026532 BFGS: 9770 07:59:07 -1735.828851 0.000035 BFGS: 9771 07:59:07 -1735.828893 0.000035 BFGS: 9772 07:59:08 -1735.828892 0.000035 BFGS: 9773 07:59:09 -1735.828873 0.000035 BFGS: 9774 07:59:09 -1735.828892 0.000035 BFGS: 9775 07:59:10 -1735.828873 0.000035 BFGS: 9776 07:59:11 -1735.828892 0.000035 BFGS: 9777 07:59:11 -1735.828873 0.000035 BFGS: 9778 07:59:12 -1735.828892 0.000035 BFGS: 9779 07:59:12 -1735.828873 0.000035 BFGS: 9780 07:59:13 -1735.828892 0.000035 BFGS: 9781 07:59:14 -1735.828873 0.000035 BFGS: 9782 07:59:14 -1735.828892 0.000035 BFGS: 9783 07:59:15 -1735.828873 0.000035 BFGS: 9784 07:59:16 -1735.828892 0.000035 BFGS: 9785 07:59:16 -1735.828873 0.000035 BFGS: 9786 07:59:17 -1735.828892 0.000035 BFGS: 9787 07:59:17 -1735.828873 0.000035 BFGS: 9788 07:59:17 -1735.828892 0.000035 BFGS: 9789 07:59:18 -1735.828873 0.000035 BFGS: 9790 07:59:19 -1735.828892 0.000035 BFGS: 9791 07:59:20 -1735.828873 0.000035 BFGS: 9792 07:59:20 -1735.828892 0.000035 BFGS: 9793 07:59:21 -1735.828872 0.000035 BFGS: 9794 07:59:21 -1735.828892 0.000035 BFGS: 9795 07:59:22 -1735.828872 0.000035 BFGS: 9796 07:59:22 -1735.828892 0.000035 BFGS: 9797 07:59:22 -1735.829657 0.026529 BFGS: 9798 07:59:23 -1735.828853 0.000035 BFGS: 9799 07:59:23 -1735.828853 0.000035 BFGS: 9800 07:59:23 -1735.828853 0.000035 BFGS: 9801 07:59:23 -1735.828853 0.000035 BFGS: 9802 07:59:23 -1735.828853 0.000035 BFGS: 9803 07:59:23 -1735.828853 0.000035 BFGS: 9804 07:59:24 -1735.828853 0.000035 BFGS: 9805 07:59:24 -1735.828853 0.000035 BFGS: 9806 07:59:24 -1735.828853 0.000035 BFGS: 9807 07:59:24 -1735.828853 0.000035 BFGS: 9808 07:59:25 -1735.828853 0.000035 BFGS: 9809 07:59:25 -1735.828853 0.000035 BFGS: 9810 07:59:25 -1735.828853 0.000035 BFGS: 9811 07:59:25 -1735.828853 0.000035 BFGS: 9812 07:59:25 -1735.828853 0.000035 BFGS: 9813 07:59:26 -1735.829635 0.026530 BFGS: 9814 07:59:27 -1735.828833 0.000035 BFGS: 9815 07:59:28 -1735.829555 0.026530 BFGS: 9816 07:59:28 -1735.828755 0.000034 BFGS: 9817 07:59:28 -1735.828713 0.000033 BFGS: 9818 07:59:29 -1735.828740 0.000034 BFGS: 9819 07:59:29 -1735.828518 0.000032 BFGS: 9820 07:59:30 -1735.828562 0.000032 BFGS: 9821 07:59:31 -1735.828592 0.000033 BFGS: 9822 07:59:31 -1735.828562 0.000032 BFGS: 9823 07:59:32 -1735.828592 0.000033 BFGS: 9824 07:59:32 -1735.828562 0.000032 BFGS: 9825 07:59:33 -1735.828592 0.000033 BFGS: 9826 07:59:34 -1735.828562 0.000032 BFGS: 9827 07:59:34 -1735.828592 0.000033 BFGS: 9828 07:59:35 -1735.828562 0.000032 BFGS: 9829 07:59:35 -1735.828592 0.000033 BFGS: 9830 07:59:35 -1735.828562 0.000032 BFGS: 9831 07:59:36 -1735.828592 0.000033 BFGS: 9832 07:59:36 -1735.828562 0.000032 BFGS: 9833 07:59:36 -1735.828592 0.000033 BFGS: 9834 07:59:37 -1735.829338 0.026532 BFGS: 9835 07:59:37 -1735.828750 0.000036 BFGS: 9836 07:59:37 -1735.828800 0.000036 BFGS: 9837 07:59:38 -1735.828750 0.000036 BFGS: 9838 07:59:38 -1735.828799 0.000036 BFGS: 9839 07:59:38 -1735.828750 0.000036 BFGS: 9840 07:59:39 -1735.828799 0.000036 BFGS: 9841 07:59:39 -1735.828750 0.000036 BFGS: 9842 07:59:40 -1735.828799 0.000036 BFGS: 9843 07:59:41 -1735.828750 0.000036 BFGS: 9844 07:59:41 -1735.828799 0.000036 BFGS: 9845 07:59:41 -1735.828750 0.000036 BFGS: 9846 07:59:41 -1735.828797 0.000036 BFGS: 9847 07:59:41 -1735.828750 0.000036 BFGS: 9848 07:59:41 -1735.828797 0.000036 BFGS: 9849 07:59:41 -1735.828750 0.000036 BFGS: 9850 07:59:41 -1735.828797 0.000036 BFGS: 9851 07:59:42 -1735.828750 0.000036 BFGS: 9852 07:59:42 -1735.828797 0.000036 BFGS: 9853 07:59:42 -1735.828750 0.000036 BFGS: 9854 07:59:42 -1735.828796 0.000036 BFGS: 9855 07:59:43 -1735.828750 0.000036 BFGS: 9856 07:59:43 -1735.828796 0.000036 BFGS: 9857 07:59:44 -1735.828749 0.000036 BFGS: 9858 07:59:44 -1735.828796 0.000036 BFGS: 9859 07:59:45 -1735.828750 0.000036 BFGS: 9860 07:59:46 -1735.828796 0.000036 BFGS: 9861 07:59:47 -1735.828750 0.000036 BFGS: 9862 07:59:48 -1735.828796 0.000036 BFGS: 9863 07:59:48 -1735.828749 0.000036 BFGS: 9864 07:59:49 -1735.828796 0.000036 BFGS: 9865 07:59:50 -1735.828749 0.000036 BFGS: 9866 07:59:50 -1735.828796 0.000036 BFGS: 9867 07:59:51 -1735.828749 0.000036 BFGS: 9868 07:59:51 -1735.828796 0.000036 BFGS: 9869 07:59:52 -1735.828749 0.000036 BFGS: 9870 07:59:53 -1735.828796 0.000036 BFGS: 9871 07:59:54 -1735.828749 0.000036 BFGS: 9872 07:59:55 -1735.828796 0.000036 BFGS: 9873 07:59:55 -1735.828749 0.000036 BFGS: 9874 07:59:56 -1735.828796 0.000036 BFGS: 9875 07:59:56 -1735.828749 0.000036 BFGS: 9876 07:59:57 -1735.828796 0.000036 BFGS: 9877 07:59:57 -1735.828749 0.000036 BFGS: 9878 07:59:58 -1735.828796 0.000036 BFGS: 9879 07:59:58 -1735.828749 0.000036 BFGS: 9880 07:59:59 -1735.828796 0.000036 BFGS: 9881 07:59:59 -1735.828749 0.000036 BFGS: 9882 07:59:59 -1735.828796 0.000036 BFGS: 9883 07:59:59 -1735.828749 0.000036 BFGS: 9884 07:59:59 -1735.828796 0.000036 BFGS: 9885 08:00:00 -1735.828749 0.000036 BFGS: 9886 08:00:00 -1735.828792 0.000036 BFGS: 9887 08:00:00 -1735.828799 0.000036 BFGS: 9888 08:00:00 -1735.828796 0.000036 BFGS: 9889 08:00:00 -1735.828749 0.000036 BFGS: 9890 08:00:01 -1735.828792 0.000036 BFGS: 9891 08:00:01 -1735.828799 0.000036 BFGS: 9892 08:00:01 -1735.828796 0.000036 BFGS: 9893 08:00:01 -1735.828748 0.000036 BFGS: 9894 08:00:02 -1735.828792 0.000036 BFGS: 9895 08:00:02 -1735.828799 0.000036 BFGS: 9896 08:00:02 -1735.828796 0.000036 BFGS: 9897 08:00:02 -1735.828799 0.000036 BFGS: 9898 08:00:02 -1735.828796 0.000036 BFGS: 9899 08:00:02 -1735.828799 0.000036 BFGS: 9900 08:00:03 -1735.828796 0.000036 BFGS: 9901 08:00:03 -1735.828799 0.000036 BFGS: 9902 08:00:03 -1735.828796 0.000036 BFGS: 9903 08:00:03 -1735.828799 0.000036 BFGS: 9904 08:00:04 -1735.828796 0.000036 BFGS: 9905 08:00:04 -1735.828799 0.000036 BFGS: 9906 08:00:05 -1735.828796 0.000036 BFGS: 9907 08:00:06 -1735.828799 0.000036 BFGS: 9908 08:00:07 -1735.828796 0.000036 BFGS: 9909 08:00:07 -1735.828799 0.000036 BFGS: 9910 08:00:07 -1735.828796 0.000036 BFGS: 9911 08:00:07 -1735.828799 0.000036 BFGS: 9912 08:00:07 -1735.828796 0.000036 BFGS: 9913 08:00:07 -1735.828799 0.000036 BFGS: 9914 08:00:07 -1735.828796 0.000036 BFGS: 9915 08:00:07 -1735.828798 0.000036 BFGS: 9916 08:00:07 -1735.828796 0.000036 BFGS: 9917 08:00:07 -1735.828798 0.000036 BFGS: 9918 08:00:08 -1735.828795 0.000036 BFGS: 9919 08:00:08 -1735.828798 0.000036 BFGS: 9920 08:00:10 -1735.828795 0.000036 BFGS: 9921 08:00:11 -1735.828798 0.000036 BFGS: 9922 08:00:11 -1735.828795 0.000036 BFGS: 9923 08:00:12 -1735.828798 0.000036 BFGS: 9924 08:00:12 -1735.828795 0.000036 BFGS: 9925 08:00:13 -1735.828798 0.000036 BFGS: 9926 08:00:14 -1735.828795 0.000036 BFGS: 9927 08:00:14 -1735.828798 0.000036 BFGS: 9928 08:00:15 -1735.828795 0.000036 BFGS: 9929 08:00:16 -1735.828796 0.000036 BFGS: 9930 08:00:17 -1735.828795 0.000036 BFGS: 9931 08:00:17 -1735.828796 0.000036 BFGS: 9932 08:00:18 -1735.828795 0.000036 BFGS: 9933 08:00:18 -1735.828796 0.000036 BFGS: 9934 08:00:20 -1735.829578 0.026528 BFGS: 9935 08:00:20 -1735.828806 0.000038 BFGS: 9936 08:00:21 -1735.828835 0.000038 BFGS: 9937 08:00:21 -1735.828779 0.000038 BFGS: 9938 08:00:21 -1735.828801 0.000038 BFGS: 9939 08:00:21 -1735.828807 0.000038 BFGS: 9940 08:00:21 -1735.828801 0.000038 BFGS: 9941 08:00:21 -1735.828807 0.000038 BFGS: 9942 08:00:22 -1735.828801 0.000038 BFGS: 9943 08:00:22 -1735.828807 0.000038 BFGS: 9944 08:00:22 -1735.828801 0.000038 BFGS: 9945 08:00:22 -1735.828789 0.000038 BFGS: 9946 08:00:24 -1735.828788 0.000037 BFGS: 9947 08:00:24 -1735.828789 0.000037 BFGS: 9948 08:00:25 -1735.828788 0.000037 BFGS: 9949 08:00:25 -1735.828788 0.000037 BFGS: 9950 08:00:26 -1735.828788 0.000037 BFGS: 9951 08:00:26 -1735.828788 0.000037 BFGS: 9952 08:00:26 -1735.828788 0.000037 BFGS: 9953 08:00:26 -1735.828788 0.000037 BFGS: 9954 08:00:27 -1735.828788 0.000037 BFGS: 9955 08:00:27 -1735.828788 0.000037 BFGS: 9956 08:00:27 -1735.828788 0.000037 BFGS: 9957 08:00:28 -1735.828788 0.000037 BFGS: 9958 08:00:28 -1735.828788 0.000037 BFGS: 9959 08:00:28 -1735.828788 0.000037 BFGS: 9960 08:00:28 -1735.828788 0.000037 BFGS: 9961 08:00:28 -1735.828788 0.000037 BFGS: 9962 08:00:28 -1735.828788 0.000037 BFGS: 9963 08:00:29 -1735.828788 0.000037 BFGS: 9964 08:00:30 -1735.828788 0.000037 BFGS: 9965 08:00:31 -1735.828788 0.000037 BFGS: 9966 08:00:32 -1735.828788 0.000037 BFGS: 9967 08:00:33 -1735.828788 0.000037 BFGS: 9968 08:00:33 -1735.828788 0.000037 BFGS: 9969 08:00:34 -1735.828788 0.000037 BFGS: 9970 08:00:35 -1735.828788 0.000037 BFGS: 9971 08:00:35 -1735.828788 0.000037 BFGS: 9972 08:00:35 -1735.828788 0.000037 BFGS: 9973 08:00:36 -1735.828788 0.000037 BFGS: 9974 08:00:37 -1735.828788 0.000037 BFGS: 9975 08:00:37 -1735.828788 0.000037 BFGS: 9976 08:00:38 -1735.828788 0.000037 BFGS: 9977 08:00:38 -1735.828788 0.000037 BFGS: 9978 08:00:38 -1735.828788 0.000037 BFGS: 9979 08:00:38 -1735.828788 0.000037 BFGS: 9980 08:00:38 -1735.828788 0.000037 BFGS: 9981 08:00:39 -1735.828788 0.000037 BFGS: 9982 08:00:40 -1735.828788 0.000037 BFGS: 9983 08:00:40 -1735.828787 0.000037 BFGS: 9984 08:00:40 -1735.828787 0.000037 BFGS: 9985 08:00:41 -1735.828787 0.000037 BFGS: 9986 08:00:41 -1735.828787 0.000037 BFGS: 9987 08:00:43 -1735.828787 0.000037 BFGS: 9988 08:00:43 -1735.828787 0.000037 BFGS: 9989 08:00:44 -1735.828787 0.000037 BFGS: 9990 08:00:44 -1735.828787 0.000037 BFGS: 9991 08:00:45 -1735.828787 0.000037 BFGS: 9992 08:00:45 -1735.828787 0.000037 BFGS: 9993 08:00:45 -1735.828787 0.000037 BFGS: 9994 08:00:46 -1735.828787 0.000037 BFGS: 9995 08:00:46 -1735.828787 0.000037 BFGS: 9996 08:00:47 -1735.828787 0.000037 BFGS: 9997 08:00:48 -1735.828787 0.000037 BFGS: 9998 08:00:49 -1735.828787 0.000037 BFGS: 9999 08:00:49 -1735.828787 0.000037 BFGS: 10000 08:00:50 -1735.828787 0.000037 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.4386838683977834e-08 eV/Angstrom Maximum stress component: 3.6192500500125764e-06 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] [4.09015549e-29 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [6.25000000e-01 6.25000000e-01 6.25000000e-01] [3.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 8.75000000e-01] [8.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 1.25000000e-01 1.25000000e-01] [3.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 8.75000000e-01] [8.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 1.25000000e-01] [6.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 1.25000000e-01 6.25000000e-01] [3.85401508e-01 3.85401508e-01 3.85401508e-01] [6.14598492e-01 1.14598492e-01 8.85401508e-01] [1.14598492e-01 8.85401508e-01 6.14598492e-01] [8.85401508e-01 6.14598492e-01 1.14598492e-01] [1.35401508e-01 6.35401508e-01 3.64598492e-01] [8.64598492e-01 8.64598492e-01 8.64598492e-01] [6.35401508e-01 3.64598492e-01 1.35401508e-01] [3.64598492e-01 1.35401508e-01 6.35401508e-01] [6.35401508e-01 1.35401508e-01 3.64598492e-01] [1.35401508e-01 3.64598492e-01 6.35401508e-01] [3.64598492e-01 6.35401508e-01 1.35401508e-01] [1.14598492e-01 6.14598492e-01 8.85401508e-01] [6.14598492e-01 8.85401508e-01 1.14598492e-01] [8.85401508e-01 1.14598492e-01 6.14598492e-01] [3.85401508e-01 8.85401508e-01 8.85401508e-01] [6.14598492e-01 6.14598492e-01 3.85401508e-01] [1.14598492e-01 3.85401508e-01 1.14598492e-01] [1.35401508e-01 1.35401508e-01 8.64598492e-01] [8.64598492e-01 3.64598492e-01 3.64598492e-01] [6.35401508e-01 8.64598492e-01 6.35401508e-01] [6.35401508e-01 6.35401508e-01 8.64598492e-01] [1.35401508e-01 8.64598492e-01 1.35401508e-01] [1.14598492e-01 1.14598492e-01 3.85401508e-01] [6.14598492e-01 3.85401508e-01 6.14598492e-01] [8.85401508e-01 3.85401508e-01 8.85401508e-01] [3.85401508e-01 6.14598492e-01 6.14598492e-01] [3.64598492e-01 8.64598492e-01 3.64598492e-01] [8.64598492e-01 1.35401508e-01 1.35401508e-01] [8.64598492e-01 6.35401508e-01 6.35401508e-01] [3.85401508e-01 1.14598492e-01 1.14598492e-01] [8.85401508e-01 8.85401508e-01 3.85401508e-01] [3.64598492e-01 3.64598492e-01 8.64598492e-01]] cellpar = Cell([[8.44580655832327, 3.121710127289497e-31, 2.10265366560666e-31], [3.1721522413867755e-31, 8.44580655832327, -9.121264020034619e-18], [-3.734863122565219e-31, -9.12126402003442e-18, 8.44580655832327]]) forces = [[-1.99876998e-29 -2.22085554e-30 2.66502664e-29] [ 1.99876998e-29 -1.27699193e-29 -4.44171107e-30] [-2.60950525e-29 9.99384991e-30 1.72116304e-29] [ 1.94324859e-29 1.33251332e-29 -1.55459887e-29] [ 2.77606942e-30 8.88342214e-30 -1.33251332e-29] [-1.16594916e-29 -2.77606942e-30 -2.33189831e-29] [ 2.77606942e-30 1.72116304e-29 -1.05490638e-29] [-3.22024053e-29 -1.83220582e-29 -1.94324859e-29] [ 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] [ 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] [ 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] [ 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] [ 1.43868387e-08 1.43868387e-08 1.43868387e-08] [-1.43868387e-08 -1.43868387e-08 1.43868387e-08] [-1.43868387e-08 1.43868387e-08 -1.43868387e-08] [ 1.43868387e-08 -1.43868387e-08 -1.43868387e-08] [ 1.43868387e-08 1.43868387e-08 -1.43868387e-08] [-1.43868387e-08 -1.43868387e-08 -1.43868387e-08] [ 1.43868387e-08 -1.43868387e-08 1.43868387e-08] [-1.43868387e-08 1.43868387e-08 1.43868387e-08] [ 1.43868387e-08 1.43868387e-08 -1.43868387e-08] [ 1.43868387e-08 -1.43868387e-08 1.43868387e-08] [-1.43868387e-08 1.43868387e-08 1.43868387e-08] [-1.43868387e-08 -1.43868387e-08 1.43868387e-08] [-1.43868387e-08 1.43868387e-08 -1.43868387e-08] [ 1.43868387e-08 -1.43868387e-08 -1.43868387e-08] [ 1.43868387e-08 1.43868387e-08 1.43868387e-08] [-1.43868387e-08 -1.43868387e-08 1.43868387e-08] [-1.43868387e-08 1.43868387e-08 -1.43868387e-08] [ 1.43868387e-08 1.43868387e-08 -1.43868387e-08] [-1.43868387e-08 -1.43868387e-08 -1.43868387e-08] [ 1.43868387e-08 -1.43868387e-08 1.43868387e-08] [ 1.43868387e-08 1.43868387e-08 -1.43868387e-08] [ 1.43868387e-08 -1.43868387e-08 1.43868387e-08] [-1.43868387e-08 -1.43868387e-08 1.43868387e-08] [-1.43868387e-08 1.43868387e-08 -1.43868387e-08] [ 1.43868387e-08 1.43868387e-08 1.43868387e-08] [ 1.43868387e-08 -1.43868387e-08 -1.43868387e-08] [-1.43868387e-08 -1.43868387e-08 -1.43868387e-08] [-1.43868387e-08 1.43868387e-08 1.43868387e-08] [-1.43868387e-08 1.43868387e-08 1.43868387e-08] [ 1.43868387e-08 -1.43868387e-08 -1.43868387e-08] [ 1.43868387e-08 1.43868387e-08 1.43868387e-08] [-1.43868387e-08 -1.43868387e-08 -1.43868387e-08]] stress = [ 3.61925005e-06 3.61925005e-06 3.61925005e-06 1.50301659e-23 -5.19795502e-53 1.67698920e-53] energy per atom = -30.996942624616217 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0