element(s): ['Fe', 'O'] AFLOW prototype label: A4B5_oC36_63_acf_c2f Parameter names: ['a', 'b/a', 'c/a', 'y2', 'y3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.9434', '3.3378746', '4.2834137', '0.50956762', '0.16601949', '0.73534895', '0.88700748', '0.643697', '0.45518827', '0.90462302', '0.35778378'] model name: Sim_LAMMPS_Buckingham_Vaari_2015_FeO__SM_672759489721_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'O', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0. 0.50956762 0.25 ] [0. 0.73534895 0.88700748] [0. 0.16601949 0.25 ] [0. 0.643697 0.45518827] [0. 0.90462302 0.35778378]] spacegroup = 63 cell = [[2.9434, 0, 0], [0, 9.8247, 0], [0, 0, 12.6078]] ========================================= Step Time Energy fmax BFGS: 0 12:05:56 -1130.667591 3.004341 BFGS: 1 12:05:56 -1132.006566 1.589711 BFGS: 2 12:05:56 -1132.284965 0.870272 BFGS: 3 12:05:57 -1132.306867 0.783731 BFGS: 4 12:05:57 -1132.273041 0.770331 BFGS: 5 12:05:57 -1132.180485 0.811141 BFGS: 6 12:05:57 -1132.052875 0.709052 BFGS: 7 12:05:58 -1131.929652 0.664894 BFGS: 8 12:05:58 -1131.800790 0.616499 BFGS: 9 12:05:58 -1131.668810 0.564591 BFGS: 10 12:05:58 -1131.532040 0.510121 BFGS: 11 12:05:58 -1131.391277 0.453707 BFGS: 12 12:05:59 -1131.246850 0.462388 BFGS: 13 12:05:59 -1131.092568 0.340039 BFGS: 14 12:05:59 -1130.947971 0.343133 BFGS: 15 12:05:59 -1130.793129 0.216440 BFGS: 16 12:05:59 -1130.713272 0.178049 BFGS: 17 12:06:00 -1130.592660 0.119299 BFGS: 18 12:06:00 -1130.588107 0.112220 BFGS: 19 12:06:00 -1130.616582 0.112749 BFGS: 20 12:06:00 -1130.636846 0.114541 BFGS: 21 12:06:00 -1130.639892 0.106525 BFGS: 22 12:06:01 -1130.593862 0.079370 BFGS: 23 12:06:01 -1130.509378 0.056782 BFGS: 24 12:06:01 -1130.465426 0.064026 BFGS: 25 12:06:01 -1130.458678 0.064729 BFGS: 26 12:06:01 -1130.462353 0.063629 BFGS: 27 12:06:02 -1130.479985 0.059712 BFGS: 28 12:06:02 -1130.512867 0.052419 BFGS: 29 12:06:02 -1130.551664 0.043045 BFGS: 30 12:06:02 -1130.578922 0.034527 BFGS: 31 12:06:02 -1130.589372 0.027831 BFGS: 32 12:06:03 -1130.583752 0.030850 BFGS: 33 12:06:03 -1130.572690 0.024888 BFGS: 34 12:06:03 -1130.568330 0.017566 BFGS: 35 12:06:03 -1130.575030 0.014484 BFGS: 36 12:06:03 -1130.592494 0.010502 BFGS: 37 12:06:04 -1130.609952 0.014265 BFGS: 38 12:06:04 -1130.617527 0.017318 BFGS: 39 12:06:04 -1130.619327 0.018355 BFGS: 40 12:06:04 -1130.619089 0.018377 BFGS: 41 12:06:04 -1130.616069 0.016862 BFGS: 42 12:06:05 -1130.611595 0.013999 BFGS: 43 12:06:05 -1130.607185 0.010615 BFGS: 44 12:06:05 -1130.603330 0.006902 BFGS: 45 12:06:05 -1130.600851 0.007898 BFGS: 46 12:06:06 -1130.601346 0.005682 BFGS: 47 12:06:06 -1130.603661 0.002037 BFGS: 48 12:06:06 -1130.604985 0.000478 BFGS: 49 12:06:06 -1130.605084 0.000051 BFGS: 50 12:06:06 -1130.605078 0.000005 BFGS: 51 12:06:07 -1130.605048 0.000002 BFGS: 52 12:06:07 -1130.605058 0.000002 BFGS: 53 12:06:07 -1130.605016 0.000002 BFGS: 54 12:06:07 -1130.605051 0.000002 BFGS: 55 12:06:08 -1130.605033 0.000003 BFGS: 56 12:06:08 -1130.605011 0.000002 BFGS: 57 12:06:08 -1130.605058 0.000003 BFGS: 58 12:06:08 -1130.604997 0.000002 BFGS: 59 12:06:08 -1130.605112 0.000003 BFGS: 60 12:06:09 -1130.605074 0.000002 BFGS: 61 12:06:09 -1130.605072 0.000001 BFGS: 62 12:06:09 -1130.605003 0.000004 BFGS: 63 12:06:09 -1130.605077 0.000002 BFGS: 64 12:06:10 -1130.605027 0.000002 BFGS: 65 12:06:10 -1130.605059 0.000002 BFGS: 66 12:06:10 -1130.605104 0.000001 BFGS: 67 12:06:10 -1130.605073 0.000002 BFGS: 68 12:06:11 -1130.605072 0.000002 BFGS: 69 12:06:11 -1130.605044 0.000003 BFGS: 70 12:06:11 -1130.605027 0.000002 BFGS: 71 12:06:11 -1130.605028 0.000001 BFGS: 72 12:06:11 -1130.605054 0.000003 BFGS: 73 12:06:12 -1130.605013 0.000002 BFGS: 74 12:06:12 -1130.605047 0.000004 BFGS: 75 12:06:12 -1130.605051 0.000002 BFGS: 76 12:06:12 -1130.605030 0.000003 BFGS: 77 12:06:13 -1130.604993 0.000001 BFGS: 78 12:06:13 -1130.605098 0.000003 BFGS: 79 12:06:13 -1130.605052 0.000002 BFGS: 80 12:06:13 -1130.605082 0.000003 BFGS: 81 12:06:14 -1130.605067 0.000004 BFGS: 82 12:06:14 -1130.605027 0.000012 BFGS: 83 12:06:14 -1130.605105 0.000003 BFGS: 84 12:06:14 -1130.605069 0.000003 BFGS: 85 12:06:15 -1130.605051 0.000002 BFGS: 86 12:06:15 -1130.604860 0.000287 BFGS: 87 12:06:15 -1130.605097 0.000003 BFGS: 88 12:06:15 -1130.605065 0.000003 BFGS: 89 12:06:16 -1130.605022 0.000002 BFGS: 90 12:06:16 -1130.604994 0.000006 BFGS: 91 12:06:16 -1130.605076 0.000003 BFGS: 92 12:06:16 -1130.605071 0.000031 BFGS: 93 12:06:16 -1130.605029 0.000003 BFGS: 94 12:06:17 -1130.605056 0.000003 BFGS: 95 12:06:17 -1130.605033 0.000002 BFGS: 96 12:06:17 -1130.605005 0.000002 BFGS: 97 12:06:17 -1130.605032 0.000001 BFGS: 98 12:06:18 -1130.605057 0.000002 BFGS: 99 12:06:18 -1130.605065 0.000002 BFGS: 100 12:06:18 -1130.605016 0.000003 BFGS: 101 12:06:18 -1130.605017 0.000002 BFGS: 102 12:06:18 -1130.604991 0.000002 BFGS: 103 12:06:19 -1130.605020 0.000001 BFGS: 104 12:06:19 -1130.605014 0.000002 BFGS: 105 12:06:19 -1130.605015 0.000001 BFGS: 106 12:06:19 -1130.605021 0.000001 BFGS: 107 12:06:19 -1130.604996 0.000001 BFGS: 108 12:06:20 -1130.605040 0.000002 BFGS: 109 12:06:20 -1130.605002 0.000001 BFGS: 110 12:06:20 -1130.605023 0.000001 BFGS: 111 12:06:20 -1130.604995 0.000001 BFGS: 112 12:06:20 -1130.605028 0.000003 BFGS: 113 12:06:21 -1130.605054 0.000003 BFGS: 114 12:06:21 -1130.605014 0.000002 BFGS: 115 12:06:21 -1130.605070 0.000003 BFGS: 116 12:06:21 -1130.605004 0.000002 BFGS: 117 12:06:22 -1130.605028 0.000002 BFGS: 118 12:06:22 -1130.605009 0.000002 BFGS: 119 12:06:22 -1130.605015 0.000001 BFGS: 120 12:06:22 -1130.605001 0.000002 BFGS: 121 12:06:22 -1130.605057 0.000003 BFGS: 122 12:06:23 -1130.605023 0.000002 BFGS: 123 12:06:23 -1130.605027 0.000002 BFGS: 124 12:06:23 -1130.605015 0.000002 BFGS: 125 12:06:23 -1130.605023 0.000001 BFGS: 126 12:06:23 -1130.604998 0.000001 BFGS: 127 12:06:24 -1130.605032 0.000002 BFGS: 128 12:06:24 -1130.605028 0.000001 BFGS: 129 12:06:24 -1130.605002 0.000001 BFGS: 130 12:06:24 -1130.605025 0.000001 BFGS: 131 12:06:24 -1130.605012 0.000001 BFGS: 132 12:06:25 -1130.605010 0.000002 BFGS: 133 12:06:25 -1130.605023 0.000002 BFGS: 134 12:06:25 -1130.605024 0.000001 BFGS: 135 12:06:25 -1130.605012 0.000001 BFGS: 136 12:06:25 -1130.605010 0.000002 BFGS: 137 12:06:26 -1130.605021 0.000002 BFGS: 138 12:06:26 -1130.605028 0.000000 BFGS: 139 12:06:26 -1130.605020 0.000001 BFGS: 140 12:06:26 -1130.605019 0.000001 BFGS: 141 12:06:27 -1130.605015 0.000002 BFGS: 142 12:06:27 -1130.605026 0.000002 BFGS: 143 12:06:27 -1130.605022 0.000002 BFGS: 144 12:06:27 -1130.605027 0.000002 BFGS: 145 12:06:27 -1130.605007 0.000001 BFGS: 146 12:06:28 -1130.605020 0.000001 BFGS: 147 12:06:28 -1130.605008 0.000001 BFGS: 148 12:06:28 -1130.605035 0.000002 BFGS: 149 12:06:28 -1130.605007 0.000001 BFGS: 150 12:06:29 -1130.605014 0.000001 BFGS: 151 12:06:29 -1130.605036 0.000003 BFGS: 152 12:06:29 -1130.604989 0.000001 BFGS: 153 12:06:29 -1130.605049 0.000001 BFGS: 154 12:06:29 -1130.605005 0.000001 BFGS: 155 12:06:30 -1130.605044 0.000002 BFGS: 156 12:06:30 -1130.604993 0.000001 BFGS: 157 12:06:30 -1130.605033 0.000001 BFGS: 158 12:06:30 -1130.605005 0.000001 BFGS: 159 12:06:31 -1130.605011 0.000001 BFGS: 160 12:06:31 -1130.605026 0.000002 BFGS: 161 12:06:31 -1130.605013 0.000002 BFGS: 162 12:06:31 -1130.605017 0.000002 BFGS: 163 12:06:32 -1130.604980 0.000001 BFGS: 164 12:06:32 -1130.605029 0.000003 BFGS: 165 12:06:32 -1130.605022 0.000001 BFGS: 166 12:06:32 -1130.604999 0.000001 BFGS: 167 12:06:32 -1130.604999 0.000001 BFGS: 168 12:06:33 -1130.604989 0.000001 BFGS: 169 12:06:33 -1130.605010 0.000002 BFGS: 170 12:06:33 -1130.604992 0.000002 BFGS: 171 12:06:33 -1130.604982 0.000001 BFGS: 172 12:06:34 -1130.605062 0.000003 BFGS: 173 12:06:34 -1130.605011 0.000001 BFGS: 174 12:06:34 -1130.604987 0.000001 BFGS: 175 12:06:34 -1130.605011 0.000002 BFGS: 176 12:06:35 -1130.604989 0.000001 BFGS: 177 12:06:35 -1130.604986 0.000001 BFGS: 178 12:06:35 -1130.604990 0.000001 BFGS: 179 12:06:35 -1130.605013 0.000003 BFGS: 180 12:06:35 -1130.605049 0.000003 BFGS: 181 12:06:36 -1130.604995 0.000003 BFGS: 182 12:06:36 -1130.604971 0.000001 BFGS: 183 12:06:36 -1130.605018 0.000002 BFGS: 184 12:06:36 -1130.604992 0.000002 BFGS: 185 12:06:36 -1130.605015 0.000002 BFGS: 186 12:06:37 -1130.605000 0.000002 BFGS: 187 12:06:37 -1130.605020 0.000002 BFGS: 188 12:06:37 -1130.605025 0.000002 BFGS: 189 12:06:37 -1130.605004 0.000001 BFGS: 190 12:06:37 -1130.604997 0.000001 BFGS: 191 12:06:38 -1130.604973 0.000001 BFGS: 192 12:06:38 -1130.605017 0.000001 BFGS: 193 12:06:38 -1130.604986 0.000001 BFGS: 194 12:06:38 -1130.605069 0.000002 BFGS: 195 12:06:39 -1130.604993 0.000002 BFGS: 196 12:06:39 -1130.604975 0.000001 BFGS: 197 12:06:39 -1130.605043 0.000003 BFGS: 198 12:06:39 -1130.604991 0.000002 BFGS: 199 12:06:39 -1130.605015 0.000002 BFGS: 200 12:06:40 -1130.604981 0.000001 BFGS: 201 12:06:40 -1130.605030 0.000003 BFGS: 202 12:06:40 -1130.604989 0.000002 BFGS: 203 12:06:40 -1130.605084 0.000003 BFGS: 204 12:06:40 -1130.604974 0.000001 BFGS: 205 12:06:41 -1130.604983 0.000001 BFGS: 206 12:06:41 -1130.604980 0.000001 BFGS: 207 12:06:41 -1130.605002 0.000003 BFGS: 208 12:06:41 -1130.605020 0.000002 BFGS: 209 12:06:41 -1130.605034 0.000003 BFGS: 210 12:06:42 -1130.605011 0.000002 BFGS: 211 12:06:42 -1130.604996 0.000001 BFGS: 212 12:06:42 -1130.604988 0.000001 BFGS: 213 12:06:42 -1130.605008 0.000003 BFGS: 214 12:06:43 -1130.604990 0.000001 BFGS: 215 12:06:43 -1130.605049 0.000003 BFGS: 216 12:06:43 -1130.605010 0.000003 BFGS: 217 12:06:43 -1130.604977 0.000001 BFGS: 218 12:06:43 -1130.605039 0.000001 BFGS: 219 12:06:44 -1130.604984 0.000002 BFGS: 220 12:06:44 -1130.605021 0.000002 BFGS: 221 12:06:44 -1130.605041 0.000002 BFGS: 222 12:06:44 -1130.604992 0.000001 BFGS: 223 12:06:45 -1130.604994 0.000001 BFGS: 224 12:06:45 -1130.604987 0.000002 BFGS: 225 12:06:45 -1130.605001 0.000003 BFGS: 226 12:06:45 -1130.605023 0.000003 BFGS: 227 12:06:45 -1130.605049 0.000003 BFGS: 228 12:06:46 -1130.604977 0.000001 BFGS: 229 12:06:46 -1130.605009 0.000001 BFGS: 230 12:06:46 -1130.604982 0.000001 BFGS: 231 12:06:46 -1130.605011 0.000002 BFGS: 232 12:06:47 -1130.605074 0.000003 BFGS: 233 12:06:47 -1130.604988 0.000001 BFGS: 234 12:06:47 -1130.604993 0.000001 BFGS: 235 12:06:47 -1130.604987 0.000003 BFGS: 236 12:06:47 -1130.605019 0.000001 BFGS: 237 12:06:48 -1130.605042 0.000002 BFGS: 238 12:06:48 -1130.604987 0.000003 BFGS: 239 12:06:48 -1130.605007 0.000002 BFGS: 240 12:06:48 -1130.605015 0.000002 BFGS: 241 12:06:49 -1130.604992 0.000002 BFGS: 242 12:06:49 -1130.605074 0.000003 BFGS: 243 12:06:49 -1130.604977 0.000002 BFGS: 244 12:06:49 -1130.605014 0.000001 BFGS: 245 12:06:49 -1130.604980 0.000001 BFGS: 246 12:06:50 -1130.604997 0.000002 BFGS: 247 12:06:50 -1130.605037 0.000003 BFGS: 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-1130.605036 0.000002 BFGS: 273 12:06:56 -1130.605021 0.000001 BFGS: 274 12:06:56 -1130.604959 0.000001 BFGS: 275 12:06:56 -1130.605015 0.000002 BFGS: 276 12:06:57 -1130.605002 0.000002 BFGS: 277 12:06:57 -1130.605056 0.000003 BFGS: 278 12:06:57 -1130.605017 0.000002 BFGS: 279 12:06:57 -1130.604980 0.000001 BFGS: 280 12:06:57 -1130.604986 0.000002 BFGS: 281 12:06:58 -1130.605009 0.000002 BFGS: 282 12:06:58 -1130.605074 0.000003 BFGS: 283 12:06:58 -1130.604973 0.000001 BFGS: 284 12:06:58 -1130.605006 0.000001 BFGS: 285 12:06:59 -1130.604988 0.000002 BFGS: 286 12:06:59 -1130.605017 0.000002 BFGS: 287 12:06:59 -1130.605026 0.000002 BFGS: 288 12:06:59 -1130.605020 0.000001 BFGS: 289 12:06:59 -1130.604980 0.000001 BFGS: 290 12:07:00 -1130.604999 0.000002 BFGS: 291 12:07:00 -1130.605055 0.000003 BFGS: 292 12:07:00 -1130.605019 0.000002 BFGS: 293 12:07:00 -1130.604977 0.000001 BFGS: 294 12:07:00 -1130.605003 0.000001 BFGS: 295 12:07:01 -1130.604998 0.000002 BFGS: 296 12:07:01 -1130.605002 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-1130.604979 0.000002 BFGS: 9838 12:46:33 -1130.604995 0.000001 BFGS: 9839 12:46:33 -1130.604993 0.000001 BFGS: 9840 12:46:33 -1130.605015 0.000002 BFGS: 9841 12:46:34 -1130.605006 0.000003 BFGS: 9842 12:46:34 -1130.605002 0.000002 BFGS: 9843 12:46:34 -1130.605042 0.000002 BFGS: 9844 12:46:35 -1130.604982 0.000001 BFGS: 9845 12:46:35 -1130.605023 0.000001 BFGS: 9846 12:46:35 -1130.604985 0.000001 BFGS: 9847 12:46:35 -1130.605079 0.000003 BFGS: 9848 12:46:36 -1130.604975 0.000001 BFGS: 9849 12:46:36 -1130.604979 0.000001 BFGS: 9850 12:46:36 -1130.605028 0.000002 BFGS: 9851 12:46:36 -1130.604996 0.000003 BFGS: 9852 12:46:37 -1130.604987 0.000002 BFGS: 9853 12:46:37 -1130.605098 0.000003 BFGS: 9854 12:46:37 -1130.604966 0.000001 BFGS: 9855 12:46:37 -1130.605000 0.000001 BFGS: 9856 12:46:38 -1130.604996 0.000001 BFGS: 9857 12:46:38 -1130.605003 0.000002 BFGS: 9858 12:46:38 -1130.605067 0.000003 BFGS: 9859 12:46:38 -1130.604967 0.000001 BFGS: 9860 12:46:38 -1130.605014 0.000001 BFGS: 9861 12:46:39 -1130.604996 0.000001 BFGS: 9862 12:46:39 -1130.604994 0.000002 BFGS: 9863 12:46:39 -1130.605099 0.000003 BFGS: 9864 12:46:40 -1130.604960 0.000001 BFGS: 9865 12:46:40 -1130.605001 0.000001 BFGS: 9866 12:46:40 -1130.604992 0.000001 BFGS: 9867 12:46:41 -1130.605015 0.000002 BFGS: 9868 12:46:41 -1130.604993 0.000002 BFGS: 9869 12:46:41 -1130.605003 0.000002 BFGS: 9870 12:46:41 -1130.605066 0.000003 BFGS: 9871 12:46:42 -1130.604957 0.000001 BFGS: 9872 12:46:42 -1130.605033 0.000001 BFGS: 9873 12:46:42 -1130.604981 0.000001 BFGS: 9874 12:46:43 -1130.605016 0.000002 BFGS: 9875 12:46:43 -1130.605075 0.000003 BFGS: 9876 12:46:43 -1130.604990 0.000001 BFGS: 9877 12:46:43 -1130.604977 0.000001 BFGS: 9878 12:46:44 -1130.604988 0.000002 BFGS: 9879 12:46:44 -1130.605028 0.000002 BFGS: 9880 12:46:44 -1130.605049 0.000003 BFGS: 9881 12:46:45 -1130.604981 0.000001 BFGS: 9882 12:46:45 -1130.604994 0.000002 BFGS: 9883 12:46:45 -1130.605022 0.000002 BFGS: 9884 12:46:45 -1130.604984 0.000001 BFGS: 9885 12:46:46 -1130.605050 0.000002 BFGS: 9886 12:46:46 -1130.604977 0.000001 BFGS: 9887 12:46:46 -1130.605039 0.000002 BFGS: 9888 12:46:46 -1130.604995 0.000003 BFGS: 9889 12:46:47 -1130.604999 0.000002 BFGS: 9890 12:46:47 -1130.605013 0.000002 BFGS: 9891 12:46:47 -1130.604971 0.000001 BFGS: 9892 12:46:48 -1130.605064 0.000002 BFGS: 9893 12:46:48 -1130.604959 0.000001 BFGS: 9894 12:46:48 -1130.605061 0.000003 BFGS: 9895 12:46:48 -1130.604988 0.000003 BFGS: 9896 12:46:49 -1130.605004 0.000001 BFGS: 9897 12:46:49 -1130.604975 0.000001 BFGS: 9898 12:46:49 -1130.605041 0.000001 BFGS: 9899 12:46:49 -1130.604965 0.000001 BFGS: 9900 12:46:50 -1130.605075 0.000003 BFGS: 9901 12:46:50 -1130.604998 0.000002 BFGS: 9902 12:46:50 -1130.604964 0.000001 BFGS: 9903 12:46:50 -1130.605039 0.000001 BFGS: 9904 12:46:51 -1130.604983 0.000001 BFGS: 9905 12:46:51 -1130.605080 0.000003 BFGS: 9906 12:46:51 -1130.604985 0.000002 BFGS: 9907 12:46:51 -1130.604977 0.000001 BFGS: 9908 12:46:52 -1130.605002 0.000002 BFGS: 9909 12:46:52 -1130.605022 0.000003 BFGS: 9910 12:46:52 -1130.604985 0.000003 BFGS: 9911 12:46:52 -1130.605069 0.000003 BFGS: 9912 12:46:52 -1130.605003 0.000002 BFGS: 9913 12:46:53 -1130.604980 0.000001 BFGS: 9914 12:46:53 -1130.604984 0.000001 BFGS: 9915 12:46:53 -1130.605046 0.000002 BFGS: 9916 12:46:53 -1130.604984 0.000001 BFGS: 9917 12:46:54 -1130.605077 0.000003 BFGS: 9918 12:46:54 -1130.604959 0.000001 BFGS: 9919 12:46:54 -1130.605005 0.000001 BFGS: 9920 12:46:54 -1130.605001 0.000002 BFGS: 9921 12:46:54 -1130.604996 0.000003 BFGS: 9922 12:46:55 -1130.605020 0.000002 BFGS: 9923 12:46:55 -1130.604994 0.000002 BFGS: 9924 12:46:55 -1130.605031 0.000002 BFGS: 9925 12:46:55 -1130.605018 0.000001 BFGS: 9926 12:46:56 -1130.604978 0.000001 BFGS: 9927 12:46:56 -1130.605013 0.000002 BFGS: 9928 12:46:56 -1130.605010 0.000002 BFGS: 9929 12:46:56 -1130.605061 0.000003 BFGS: 9930 12:46:56 -1130.604977 0.000003 BFGS: 9931 12:46:57 -1130.605002 0.000001 BFGS: 9932 12:46:57 -1130.604986 0.000001 BFGS: 9933 12:46:57 -1130.605023 0.000002 BFGS: 9934 12:46:58 -1130.604967 0.000001 BFGS: 9935 12:46:58 -1130.605078 0.000003 BFGS: 9936 12:46:58 -1130.604982 0.000001 BFGS: 9937 12:46:58 -1130.604987 0.000001 BFGS: 9938 12:46:59 -1130.605001 0.000001 BFGS: 9939 12:46:59 -1130.605015 0.000003 BFGS: 9940 12:46:59 -1130.605057 0.000003 BFGS: 9941 12:47:00 -1130.604987 0.000003 BFGS: 9942 12:47:00 -1130.604992 0.000001 BFGS: 9943 12:47:00 -1130.605013 0.000001 BFGS: 9944 12:47:01 -1130.604992 0.000001 BFGS: 9945 12:47:01 -1130.605070 0.000003 BFGS: 9946 12:47:01 -1130.604981 0.000002 BFGS: 9947 12:47:01 -1130.605004 0.000002 BFGS: 9948 12:47:02 -1130.605009 0.000002 BFGS: 9949 12:47:02 -1130.605008 0.000002 BFGS: 9950 12:47:02 -1130.604992 0.000003 BFGS: 9951 12:47:03 -1130.604978 0.000001 BFGS: 9952 12:47:03 -1130.605107 0.000004 BFGS: 9953 12:47:03 -1130.604966 0.000001 BFGS: 9954 12:47:03 -1130.604991 0.000001 BFGS: 9955 12:47:04 -1130.605008 0.000001 BFGS: 9956 12:47:04 -1130.605005 0.000001 BFGS: 9957 12:47:04 -1130.605046 0.000002 BFGS: 9958 12:47:04 -1130.604996 0.000003 BFGS: 9959 12:47:05 -1130.604991 0.000002 BFGS: 9960 12:47:05 -1130.605001 0.000001 BFGS: 9961 12:47:05 -1130.604995 0.000001 BFGS: 9962 12:47:05 -1130.605080 0.000003 BFGS: 9963 12:47:06 -1130.604973 0.000001 BFGS: 9964 12:47:06 -1130.604986 0.000001 BFGS: 9965 12:47:06 -1130.605006 0.000002 BFGS: 9966 12:47:06 -1130.605033 0.000003 BFGS: 9967 12:47:07 -1130.604978 0.000001 BFGS: 9968 12:47:07 -1130.605068 0.000003 BFGS: 9969 12:47:07 -1130.604973 0.000001 BFGS: 9970 12:47:08 -1130.605007 0.000001 BFGS: 9971 12:47:08 -1130.604988 0.000002 BFGS: 9972 12:47:08 -1130.605003 0.000002 BFGS: 9973 12:47:08 -1130.605035 0.000003 BFGS: 9974 12:47:09 -1130.604995 0.000002 BFGS: 9975 12:47:09 -1130.605060 0.000003 BFGS: 9976 12:47:09 -1130.604973 0.000001 BFGS: 9977 12:47:09 -1130.604981 0.000001 BFGS: 9978 12:47:10 -1130.605011 0.000002 BFGS: 9979 12:47:10 -1130.605001 0.000002 BFGS: 9980 12:47:10 -1130.605004 0.000002 BFGS: 9981 12:47:10 -1130.605050 0.000003 BFGS: 9982 12:47:10 -1130.604987 0.000003 BFGS: 9983 12:47:11 -1130.605003 0.000001 BFGS: 9984 12:47:11 -1130.605001 0.000002 BFGS: 9985 12:47:11 -1130.605011 0.000002 BFGS: 9986 12:47:12 -1130.604994 0.000002 BFGS: 9987 12:47:12 -1130.605099 0.000004 BFGS: 9988 12:47:12 -1130.604959 0.000001 BFGS: 9989 12:47:13 -1130.604999 0.000001 BFGS: 9990 12:47:13 -1130.605002 0.000001 BFGS: 9991 12:47:13 -1130.605016 0.000001 BFGS: 9992 12:47:13 -1130.605021 0.000002 BFGS: 9993 12:47:14 -1130.605008 0.000001 BFGS: 9994 12:47:14 -1130.605009 0.000001 BFGS: 9995 12:47:14 -1130.604988 0.000001 BFGS: 9996 12:47:14 -1130.604993 0.000002 BFGS: 9997 12:47:14 -1130.605072 0.000003 BFGS: 9998 12:47:15 -1130.604977 0.000001 BFGS: 9999 12:47:15 -1130.605011 0.000001 BFGS: 10000 12:47:15 -1130.604966 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.562710440858558e-07 eV/Angstrom Maximum stress component: 8.336144960814246e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.05534255e-34 5.16562145e-01 2.50000000e-01] [5.64446162e-35 4.83437855e-01 7.50000000e-01] [5.00000000e-01 1.65621452e-02 2.50000000e-01] [5.00000000e-01 9.83437855e-01 7.50000000e-01] [0.00000000e+00 7.39562312e-01 8.84360789e-01] [8.28918577e-37 2.60437688e-01 3.84360789e-01] [1.21520318e-35 7.39562312e-01 6.15639211e-01] [0.00000000e+00 2.60437688e-01 1.15639211e-01] [5.00000000e-01 2.39562312e-01 8.84360789e-01] [5.00000000e-01 7.60437688e-01 3.84360789e-01] [5.00000000e-01 2.39562312e-01 6.15639211e-01] [5.00000000e-01 7.60437688e-01 1.15639211e-01] [1.29649838e-35 1.47968186e-01 2.50000000e-01] [0.00000000e+00 8.52031814e-01 7.50000000e-01] [5.00000000e-01 6.47968186e-01 2.50000000e-01] [5.00000000e-01 3.52031814e-01 7.50000000e-01] [1.24955975e-35 6.39724190e-01 4.55826341e-01] [8.67458622e-36 3.60275810e-01 9.55826341e-01] [0.00000000e+00 6.39724190e-01 4.41736592e-02] [3.93783888e-36 3.60275810e-01 5.44173659e-01] [5.00000000e-01 1.39724190e-01 4.55826341e-01] [5.00000000e-01 8.60275810e-01 9.55826341e-01] [5.00000000e-01 1.39724190e-01 4.41736592e-02] [5.00000000e-01 8.60275810e-01 5.44173659e-01] [0.00000000e+00 9.00206610e-01 3.59963887e-01] [0.00000000e+00 9.97933900e-02 8.59963887e-01] [1.64491236e-36 9.00206610e-01 1.40036113e-01] [0.00000000e+00 9.97933900e-02 6.40036113e-01] [5.00000000e-01 4.00206610e-01 3.59963887e-01] [5.00000000e-01 5.99793390e-01 8.59963887e-01] [5.00000000e-01 4.00206610e-01 1.40036113e-01] [5.00000000e-01 5.99793390e-01 6.40036113e-01]] cellpar = Cell([[2.9677653225198646, 7.2123611513893235e-37, 0.0], [-4.47499079027515e-36, 10.0573242182998, 0.0], [0.0, 0.0, 12.656200329932592]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.57251444e-43 3.53414975e-07 0.00000000e+00] [ 1.57251444e-43 -3.53414975e-07 0.00000000e+00] [-1.57251444e-43 3.53414975e-07 0.00000000e+00] [ 1.57251444e-43 -3.53414975e-07 0.00000000e+00] [ 1.13519312e-43 -2.55129134e-07 1.12345378e-07] [-1.13519312e-43 2.55129134e-07 1.12345378e-07] [ 1.13519312e-43 -2.55129134e-07 -1.12345378e-07] [-1.13519312e-43 2.55129134e-07 -1.12345378e-07] [ 1.13519312e-43 -2.55129134e-07 1.12345378e-07] [-1.13519312e-43 2.55129134e-07 1.12345378e-07] [ 1.13519312e-43 -2.55129134e-07 -1.12345378e-07] [-1.13519312e-43 2.55129134e-07 -1.12345378e-07] [ 5.85288510e-31 -1.91678598e-07 0.00000000e+00] [-5.85288510e-31 1.91678598e-07 0.00000000e+00] [ 5.85288510e-31 -1.91678598e-07 0.00000000e+00] [-5.85288510e-31 1.91678598e-07 0.00000000e+00] [ 1.86720252e-44 -4.19644687e-08 -2.89370868e-07] [-1.86720252e-44 4.19644687e-08 -2.89370868e-07] [ 1.86720252e-44 -4.19644687e-08 2.89370868e-07] [-1.86720252e-44 4.19644687e-08 2.89370868e-07] [ 1.86720252e-44 -4.19644687e-08 -2.89370868e-07] [-1.86720252e-44 4.19644687e-08 -2.89370868e-07] [ 1.86720252e-44 -4.19644687e-08 2.89370868e-07] [-1.86720252e-44 4.19644687e-08 2.89370868e-07] [ 3.51533929e-45 -7.90055413e-09 -4.56271044e-07] [-3.51533929e-45 7.90055413e-09 -4.56271044e-07] [ 3.51533929e-45 -7.90055413e-09 4.56271044e-07] [-3.51533929e-45 7.90055413e-09 4.56271044e-07] [ 3.51533929e-45 -7.90055413e-09 -4.56271044e-07] [-3.51533929e-45 7.90055413e-09 -4.56271044e-07] [-5.85288510e-31 -7.90055413e-09 4.56271044e-07] [ 5.85288510e-31 7.90055413e-09 4.56271044e-07]] stress = [-8.33614496e-08 -7.48159017e-08 -5.68917813e-08 0.00000000e+00 0.00000000e+00 -3.30368354e-33] energy per atom = -31.40569350659487 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0