element(s): ['Fe', 'O'] AFLOW prototype label: A3B4_cF56_216_abe_2e Parameter names: ['a', 'x3', 'x4', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1148', '0.35835843', '0.12738596', '0.60893245'] 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. ] [0.5 0.5 0.5 ] [0.35835843 0.35835843 0.35835843] [0.12738596 0.12738596 0.12738596] [0.60893245 0.60893245 0.60893245]] spacegroup = 216 cell = [[9.1148, 0, 0], [0, 9.1148, 0], [0, 0, 9.1148]] ========================================= Step Time Energy fmax BFGS: 0 04:01:29 -1549.918026 12.074142 BFGS: 1 04:01:30 -1564.843734 9.325965 BFGS: 2 04:01:31 -1576.570332 7.232595 BFGS: 3 04:01:31 -1584.329424 5.849670 BFGS: 4 04:01:32 -1589.651871 4.475831 BFGS: 5 04:01:33 -1593.228550 3.064012 BFGS: 6 04:01:33 -1595.362873 1.584946 BFGS: 7 04:01:33 -1596.178940 1.585085 BFGS: 8 04:01:33 -1596.256973 1.612088 BFGS: 9 04:01:33 -1596.363848 1.615651 BFGS: 10 04:01:34 -1596.471320 1.605258 BFGS: 11 04:01:34 -1596.582087 1.588163 BFGS: 12 04:01:34 -1596.694734 1.566959 BFGS: 13 04:01:34 -1596.808978 1.543088 BFGS: 14 04:01:34 -1596.922550 1.517336 BFGS: 15 04:01:34 -1597.035819 1.490231 BFGS: 16 04:01:34 -1597.147144 1.462169 BFGS: 17 04:01:35 -1597.256337 1.433370 BFGS: 18 04:01:36 -1597.364049 1.404106 BFGS: 19 04:01:37 -1597.469213 1.374476 BFGS: 20 04:01:38 -1597.570485 1.344654 BFGS: 21 04:01:39 -1597.668402 1.314730 BFGS: 22 04:01:40 -1597.762854 1.284808 BFGS: 23 04:01:41 -1597.854085 1.254869 BFGS: 24 04:01:42 -1597.941671 1.224970 BFGS: 25 04:01:43 -1598.024741 1.195175 BFGS: 26 04:01:44 -1598.105141 1.165491 BFGS: 27 04:01:45 -1598.181871 1.135910 BFGS: 28 04:01:47 -1598.254979 1.106492 BFGS: 29 04:01:48 -1598.324138 1.077198 BFGS: 30 04:01:50 -1598.388650 1.048106 BFGS: 31 04:01:52 -1598.449559 1.019207 BFGS: 32 04:01:54 -1598.507184 0.990527 BFGS: 33 04:01:57 -1598.560758 0.962024 BFGS: 34 04:02:00 -1598.610790 0.933665 BFGS: 35 04:02:04 -1598.656971 0.905494 BFGS: 36 04:02:04 -1598.699338 0.877542 BFGS: 37 04:02:06 -1598.738312 0.849771 BFGS: 38 04:02:07 -1598.773718 0.822179 BFGS: 39 04:02:08 -1598.803955 0.824490 BFGS: 40 04:02:10 -1598.832797 0.768133 BFGS: 41 04:02:11 -1598.858390 0.740537 BFGS: 42 04:02:11 -1598.880495 0.713279 BFGS: 43 04:02:12 -1598.898007 0.686342 BFGS: 44 04:02:13 -1598.912920 0.659649 BFGS: 45 04:02:14 -1598.923911 0.633191 BFGS: 46 04:02:14 -1598.930608 0.606996 BFGS: 47 04:02:15 -1598.935745 0.580829 BFGS: 48 04:02:16 -1598.936156 0.554975 BFGS: 49 04:02:17 -1598.933476 0.529315 BFGS: 50 04:02:18 -1598.927783 0.503852 BFGS: 51 04:02:19 -1598.919767 0.478332 BFGS: 52 04:02:20 -1598.906619 0.453250 BFGS: 53 04:02:21 -1598.890678 0.428343 BFGS: 54 04:02:21 -1598.872109 0.432217 BFGS: 55 04:02:22 -1598.849164 0.379607 BFGS: 56 04:02:23 -1598.823353 0.354688 BFGS: 57 04:02:24 -1598.794720 0.330090 BFGS: 58 04:02:24 -1598.763264 0.305850 BFGS: 59 04:02:25 -1598.728124 0.281895 BFGS: 60 04:02:26 -1598.689606 0.258153 BFGS: 61 04:02:26 -1598.647486 0.234569 BFGS: 62 04:02:27 -1598.604995 0.211123 BFGS: 63 04:02:28 -1598.558100 0.187909 BFGS: 64 04:02:29 -1598.508003 0.164918 BFGS: 65 04:02:30 -1598.454362 0.142116 BFGS: 66 04:02:34 -1598.398261 0.119480 BFGS: 67 04:02:36 -1598.339899 0.097008 BFGS: 68 04:02:37 -1598.277308 0.074738 BFGS: 69 04:02:39 -1598.211931 0.052682 BFGS: 70 04:02:40 -1598.145010 0.030752 BFGS: 71 04:02:41 -1598.074293 0.009010 BFGS: 72 04:02:42 -1598.044425 0.001080 BFGS: 73 04:02:43 -1598.044225 0.000821 BFGS: 74 04:02:44 -1598.044066 0.000165 BFGS: 75 04:02:45 -1598.044040 0.000086 BFGS: 76 04:02:47 -1598.044130 0.000010 BFGS: 77 04:02:49 -1598.044075 0.000002 BFGS: 78 04:02:51 -1598.044060 0.000002 BFGS: 79 04:02:52 -1598.044132 0.000002 BFGS: 80 04:02:53 -1598.044386 0.027742 BFGS: 81 04:02:56 -1598.044468 0.027741 BFGS: 82 04:02:58 -1598.023351 0.011248 BFGS: 83 04:03:01 -1598.027355 0.004360 BFGS: 84 04:03:03 -1598.036035 0.008763 BFGS: 85 04:03:07 -1598.040535 0.010943 BFGS: 86 04:03:10 -1598.040038 0.004229 BFGS: 87 04:03:12 -1598.041599 0.001665 BFGS: 88 04:03:15 -1598.043769 0.000787 BFGS: 89 04:03:17 -1598.044073 0.000133 BFGS: 90 04:03:19 -1598.044034 0.000012 BFGS: 91 04:03:21 -1598.043992 0.000002 BFGS: 92 04:03:21 -1598.044005 0.000001 BFGS: 93 04:03:22 -1598.044040 0.000001 BFGS: 94 04:03:26 -1598.044007 0.000001 BFGS: 95 04:03:31 -1598.044024 0.000001 BFGS: 96 04:03:35 -1598.044014 0.000001 BFGS: 97 04:03:38 -1598.044512 0.027738 BFGS: 98 04:03:41 -1598.044079 0.000004 BFGS: 99 04:03:45 -1598.044035 0.000002 BFGS: 100 04:03:48 -1598.044165 0.000003 BFGS: 101 04:03:51 -1598.044030 0.000002 BFGS: 102 04:03:54 -1598.044189 0.000003 BFGS: 103 04:03:58 -1598.044125 0.000004 BFGS: 104 04:04:02 -1598.044174 0.000004 BFGS: 105 04:04:06 -1598.044064 0.000006 BFGS: 106 04:04:12 -1598.044117 0.000005 BFGS: 107 04:04:15 -1598.044054 0.000006 BFGS: 108 04:04:17 -1598.044090 0.000006 BFGS: 109 04:04:18 -1598.044057 0.000004 BFGS: 110 04:04:18 -1598.044078 0.000004 BFGS: 111 04:04:20 -1598.044085 0.000003 BFGS: 112 04:04:24 -1598.044066 0.000002 BFGS: 113 04:04:28 -1598.044035 0.000002 BFGS: 114 04:04:29 -1598.044177 0.000003 BFGS: 115 04:04:33 -1598.044067 0.000004 BFGS: 116 04:04:34 -1598.044066 0.000003 BFGS: 117 04:04:35 -1598.044094 0.000002 BFGS: 118 04:04:36 -1598.044426 0.027739 BFGS: 119 04:04:38 -1598.044076 0.000003 BFGS: 120 04:04:42 -1598.044096 0.000003 BFGS: 121 04:04:45 -1598.043999 0.000002 BFGS: 122 04:04:47 -1598.044095 0.000003 BFGS: 123 04:04:48 -1598.044057 0.000003 BFGS: 124 04:04:49 -1598.044058 0.000002 BFGS: 125 04:04:52 -1598.043986 0.000002 BFGS: 126 04:04:55 -1598.044130 0.000003 BFGS: 127 04:04:57 -1598.044075 0.000003 BFGS: 128 04:05:00 -1598.044446 0.027739 BFGS: 129 04:05:03 -1598.044018 0.000004 BFGS: 130 04:05:06 -1598.044004 0.000003 BFGS: 131 04:05:09 -1598.044036 0.000002 BFGS: 132 04:05:11 -1598.044053 0.000002 BFGS: 133 04:05:12 -1598.044077 0.000002 BFGS: 134 04:05:14 -1598.044117 0.000002 BFGS: 135 04:05:15 -1598.044099 0.000004 BFGS: 136 04:05:16 -1598.044076 0.000005 BFGS: 137 04:05:17 -1598.044003 0.000004 BFGS: 138 04:05:18 -1598.044017 0.000004 BFGS: 139 04:05:19 -1598.044446 0.027738 BFGS: 140 04:05:20 -1598.044073 0.000003 BFGS: 141 04:05:21 -1598.044064 0.000003 BFGS: 142 04:05:22 -1598.044500 0.027738 BFGS: 143 04:05:23 -1598.044119 0.000006 BFGS: 144 04:05:24 -1598.044051 0.000007 BFGS: 145 04:05:26 -1598.044092 0.000004 BFGS: 146 04:05:26 -1598.044070 0.000003 BFGS: 147 04:05:27 -1598.044043 0.000003 BFGS: 148 04:05:28 -1598.044066 0.000003 BFGS: 149 04:05:29 -1598.044125 0.000004 BFGS: 150 04:05:30 -1598.044018 0.000003 BFGS: 151 04:05:31 -1598.044014 0.000003 BFGS: 152 04:05:31 -1598.044111 0.000003 BFGS: 153 04:05:32 -1598.044041 0.000003 BFGS: 154 04:05:33 -1598.044127 0.000004 BFGS: 155 04:05:34 -1598.044021 0.000004 BFGS: 156 04:05:35 -1598.044404 0.027738 BFGS: 157 04:05:36 -1598.044034 0.000009 BFGS: 158 04:05:39 -1598.044034 0.000006 BFGS: 159 04:05:41 -1598.044000 0.000004 BFGS: 160 04:05:42 -1598.043983 0.000003 BFGS: 161 04:05:42 -1598.044068 0.000003 BFGS: 162 04:05:42 -1598.044051 0.000003 BFGS: 163 04:05:42 -1598.043957 0.000005 BFGS: 164 04:05:43 -1598.044030 0.000005 BFGS: 165 04:05:43 -1598.044004 0.000004 BFGS: 166 04:05:43 -1598.044025 0.000004 BFGS: 167 04:05:44 -1598.044382 0.027740 BFGS: 168 04:05:47 -1598.044176 0.000010 BFGS: 169 04:05:47 -1598.044141 0.000008 BFGS: 170 04:05:50 -1598.044202 0.000005 BFGS: 171 04:05:54 -1598.044195 0.000005 BFGS: 172 04:05:57 -1598.044198 0.000005 BFGS: 173 04:05:59 -1598.044192 0.000005 BFGS: 174 04:06:02 -1598.044198 0.000005 BFGS: 175 04:06:04 -1598.044198 0.000005 BFGS: 176 04:06:06 -1598.044200 0.000005 BFGS: 177 04:06:10 -1598.044190 0.000005 BFGS: 178 04:06:16 -1598.044197 0.000005 BFGS: 179 04:06:20 -1598.044206 0.000005 BFGS: 180 04:06:23 -1598.044183 0.000005 BFGS: 181 04:06:28 -1598.044197 0.000005 BFGS: 182 04:06:32 -1598.044193 0.000005 BFGS: 183 04:06:36 -1598.044198 0.000005 BFGS: 184 04:06:40 -1598.044198 0.000005 BFGS: 185 04:06:44 -1598.044200 0.000005 BFGS: 186 04:06:47 -1598.044190 0.000005 BFGS: 187 04:06:47 -1598.044585 0.027736 BFGS: 188 04:06:48 -1598.044031 0.000004 BFGS: 189 04:06:49 -1598.044052 0.000003 BFGS: 190 04:06:51 -1598.044427 0.027738 BFGS: 191 04:06:56 -1598.043986 0.000004 BFGS: 192 04:06:57 -1598.043917 0.000002 BFGS: 193 04:06:59 -1598.043953 0.000002 BFGS: 194 04:07:00 -1598.043951 0.000002 BFGS: 195 04:07:01 -1598.043951 0.000002 BFGS: 196 04:07:03 -1598.044331 0.027739 BFGS: 197 04:07:06 -1598.044096 0.000005 BFGS: 198 04:07:10 -1598.044079 0.000004 BFGS: 199 04:07:13 -1598.044148 0.000005 BFGS: 200 04:07:15 -1598.044527 0.027737 BFGS: 201 04:07:16 -1598.044056 0.000004 BFGS: 202 04:07:18 -1598.044132 0.000005 BFGS: 203 04:07:21 -1598.044098 0.000005 BFGS: 204 04:07:24 -1598.044106 0.000005 BFGS: 205 04:07:28 -1598.044105 0.000005 BFGS: 206 04:07:30 -1598.044105 0.000005 BFGS: 207 04:07:32 -1598.044105 0.000005 BFGS: 208 04:07:34 -1598.044056 0.000004 BFGS: 209 04:07:37 -1598.044115 0.000005 BFGS: 210 04:07:40 -1598.044106 0.000005 BFGS: 211 04:07:44 -1598.044105 0.000005 BFGS: 212 04:07:48 -1598.044105 0.000005 BFGS: 213 04:07:49 -1598.044105 0.000005 BFGS: 214 04:07:52 -1598.044056 0.000004 BFGS: 215 04:07:52 -1598.044115 0.000005 BFGS: 216 04:07:52 -1598.044106 0.000005 BFGS: 217 04:07:54 -1598.044105 0.000005 BFGS: 218 04:07:57 -1598.044105 0.000005 BFGS: 219 04:07:59 -1598.044105 0.000005 BFGS: 220 04:08:01 -1598.044056 0.000004 BFGS: 221 04:08:02 -1598.044501 0.027736 BFGS: 222 04:08:06 -1598.043992 0.000004 BFGS: 223 04:08:07 -1598.044081 0.000005 BFGS: 224 04:08:08 -1598.044049 0.000005 BFGS: 225 04:08:11 -1598.044079 0.000005 BFGS: 226 04:08:14 -1598.044081 0.000005 BFGS: 227 04:08:19 -1598.044049 0.000005 BFGS: 228 04:08:22 -1598.044464 0.027736 BFGS: 229 04:08:25 -1598.044003 0.000004 BFGS: 230 04:08:29 -1598.043977 0.000003 BFGS: 231 04:08:34 -1598.043966 0.000003 BFGS: 232 04:08:38 -1598.043980 0.000003 BFGS: 233 04:08:41 -1598.043966 0.000003 BFGS: 234 04:08:44 -1598.044359 0.027738 BFGS: 235 04:08:45 -1598.044024 0.000004 BFGS: 236 04:08:48 -1598.044074 0.000004 BFGS: 237 04:08:51 -1598.044047 0.000004 BFGS: 238 04:08:52 -1598.044068 0.000004 BFGS: 239 04:08:56 -1598.044047 0.000004 BFGS: 240 04:08:58 -1598.044068 0.000004 BFGS: 241 04:08:59 -1598.044047 0.000004 BFGS: 242 04:09:01 -1598.044068 0.000004 BFGS: 243 04:09:02 -1598.044047 0.000004 BFGS: 244 04:09:03 -1598.044068 0.000004 BFGS: 245 04:09:03 -1598.044427 0.027737 BFGS: 246 04:09:05 -1598.044124 0.000007 BFGS: 247 04:09:07 -1598.044119 0.000007 BFGS: 248 04:09:11 -1598.044121 0.000007 BFGS: 249 04:09:15 -1598.044125 0.000007 BFGS: 250 04:09:20 -1598.044123 0.000007 BFGS: 251 04:09:22 -1598.044124 0.000007 BFGS: 252 04:09:26 -1598.044124 0.000007 BFGS: 253 04:09:29 -1598.044124 0.000007 BFGS: 254 04:09:30 -1598.044124 0.000007 BFGS: 255 04:09:30 -1598.044124 0.000007 BFGS: 256 04:09:31 -1598.044124 0.000007 BFGS: 257 04:09:31 -1598.044124 0.000007 BFGS: 258 04:09:33 -1598.044124 0.000007 BFGS: 259 04:09:34 -1598.044512 0.027734 BFGS: 260 04:09:37 -1598.044059 0.000006 BFGS: 261 04:09:40 -1598.044013 0.000005 BFGS: 262 04:09:43 -1598.044400 0.027735 BFGS: 263 04:09:47 -1598.044068 0.000006 BFGS: 264 04:09:49 -1598.044003 0.000005 BFGS: 265 04:09:52 -1598.044077 0.000006 BFGS: 266 04:09:57 -1598.044001 0.000005 BFGS: 267 04:10:00 -1598.044073 0.000006 BFGS: 268 04:10:04 -1598.044005 0.000005 BFGS: 269 04:10:10 -1598.044081 0.000006 BFGS: 270 04:10:13 -1598.044383 0.027736 BFGS: 271 04:10:17 -1598.044044 0.000006 BFGS: 272 04:10:20 -1598.044088 0.000007 BFGS: 273 04:10:22 -1598.044095 0.000007 BFGS: 274 04:10:24 -1598.044090 0.000007 BFGS: 275 04:10:27 -1598.044480 0.027734 BFGS: 276 04:10:29 -1598.044072 0.000007 BFGS: 277 04:10:34 -1598.044110 0.000007 BFGS: 278 04:10:37 -1598.044112 0.000007 BFGS: 279 04:10:39 -1598.044112 0.000007 BFGS: 280 04:10:40 -1598.044112 0.000007 BFGS: 281 04:10:40 -1598.044112 0.000007 BFGS: 282 04:10:40 -1598.044112 0.000007 BFGS: 283 04:10:42 -1598.044112 0.000007 BFGS: 284 04:10:45 -1598.044112 0.000007 BFGS: 285 04:10:47 -1598.044112 0.000007 BFGS: 286 04:10:51 -1598.044112 0.000007 BFGS: 287 04:10:55 -1598.044112 0.000007 BFGS: 288 04:10:56 -1598.044112 0.000007 BFGS: 289 04:10:57 -1598.044112 0.000007 BFGS: 290 04:10:58 -1598.044112 0.000007 BFGS: 291 04:11:00 -1598.044112 0.000007 BFGS: 292 04:11:02 -1598.044112 0.000007 BFGS: 293 04:11:06 -1598.044112 0.000007 BFGS: 294 04:11:09 -1598.044499 0.027734 BFGS: 295 04:11:13 -1598.044012 0.000006 BFGS: 296 04:11:16 -1598.044001 0.000006 BFGS: 297 04:11:17 -1598.044009 0.000006 BFGS: 298 04:11:19 -1598.044004 0.000005 BFGS: 299 04:11:22 -1598.044005 0.000006 BFGS: 300 04:11:26 -1598.044005 0.000006 BFGS: 301 04:11:32 -1598.044005 0.000006 BFGS: 302 04:11:34 -1598.044005 0.000005 BFGS: 303 04:11:37 -1598.044005 0.000005 BFGS: 304 04:11:40 -1598.044385 0.027735 BFGS: 305 04:11:40 -1598.044137 0.000008 BFGS: 306 04:11:41 -1598.044147 0.000008 BFGS: 307 04:11:42 -1598.044115 0.000007 BFGS: 308 04:11:43 -1598.044124 0.000008 BFGS: 309 04:11:43 -1598.044148 0.000008 BFGS: 310 04:11:44 -1598.044114 0.000007 BFGS: 311 04:11:46 -1598.044115 0.000008 BFGS: 312 04:11:48 -1598.044114 0.000007 BFGS: 313 04:11:48 -1598.044146 0.000008 BFGS: 314 04:11:50 -1598.044116 0.000008 BFGS: 315 04:11:51 -1598.044114 0.000008 BFGS: 316 04:11:52 -1598.044146 0.000008 BFGS: 317 04:11:54 -1598.044116 0.000008 BFGS: 318 04:11:58 -1598.044114 0.000008 BFGS: 319 04:11:59 -1598.044146 0.000008 BFGS: 320 04:12:02 -1598.044116 0.000008 BFGS: 321 04:12:05 -1598.044114 0.000008 BFGS: 322 04:12:08 -1598.044146 0.000008 BFGS: 323 04:12:08 -1598.044116 0.000008 BFGS: 324 04:12:09 -1598.044114 0.000008 BFGS: 325 04:12:10 -1598.044146 0.000008 BFGS: 326 04:12:11 -1598.044116 0.000008 BFGS: 327 04:12:13 -1598.044114 0.000008 BFGS: 328 04:12:13 -1598.044532 0.027733 BFGS: 329 04:12:14 -1598.044158 0.000008 BFGS: 330 04:12:16 -1598.044072 0.000008 BFGS: 331 04:12:18 -1598.044115 0.000008 BFGS: 332 04:12:21 -1598.044061 0.000008 BFGS: 333 04:12:23 -1598.044084 0.000008 BFGS: 334 04:12:27 -1598.044059 0.000008 BFGS: 335 04:12:31 -1598.044084 0.000008 BFGS: 336 04:12:35 -1598.044059 0.000008 BFGS: 337 04:12:36 -1598.044053 0.000007 BFGS: 338 04:12:36 -1598.044091 0.000008 BFGS: 339 04:12:37 -1598.044053 0.000007 BFGS: 340 04:12:40 -1598.044089 0.000008 BFGS: 341 04:12:42 -1598.044053 0.000007 BFGS: 342 04:12:45 -1598.044057 0.000007 BFGS: 343 04:12:46 -1598.044085 0.000008 BFGS: 344 04:12:48 -1598.044059 0.000008 BFGS: 345 04:12:50 -1598.044084 0.000008 BFGS: 346 04:12:50 -1598.044059 0.000008 BFGS: 347 04:12:53 -1598.044053 0.000007 BFGS: 348 04:12:53 -1598.044091 0.000008 BFGS: 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06:29:54 -1598.042288 0.000476 BFGS: 9723 06:29:55 -1598.042320 0.000476 BFGS: 9724 06:29:56 -1598.042323 0.000476 BFGS: 9725 06:29:56 -1598.042323 0.000476 BFGS: 9726 06:29:57 -1598.042323 0.000476 BFGS: 9727 06:29:57 -1598.042323 0.000476 BFGS: 9728 06:29:57 -1598.042323 0.000476 BFGS: 9729 06:29:58 -1598.042323 0.000476 BFGS: 9730 06:29:59 -1598.042323 0.000476 BFGS: 9731 06:30:00 -1598.042323 0.000476 BFGS: 9732 06:30:02 -1598.042323 0.000476 BFGS: 9733 06:30:03 -1598.042323 0.000476 BFGS: 9734 06:30:03 -1598.042323 0.000476 BFGS: 9735 06:30:04 -1598.042323 0.000476 BFGS: 9736 06:30:04 -1598.042323 0.000476 BFGS: 9737 06:30:04 -1598.042323 0.000476 BFGS: 9738 06:30:04 -1598.042323 0.000476 BFGS: 9739 06:30:04 -1598.042323 0.000476 BFGS: 9740 06:30:04 -1598.042323 0.000476 BFGS: 9741 06:30:05 -1598.042323 0.000476 BFGS: 9742 06:30:05 -1598.042323 0.000476 BFGS: 9743 06:30:06 -1598.042323 0.000476 BFGS: 9744 06:30:07 -1598.042323 0.000476 BFGS: 9745 06:30:08 -1598.042323 0.000476 BFGS: 9746 06:30:09 -1598.042323 0.000476 BFGS: 9747 06:30:09 -1598.042323 0.000476 BFGS: 9748 06:30:10 -1598.042323 0.000476 BFGS: 9749 06:30:10 -1598.042323 0.000476 BFGS: 9750 06:30:10 -1598.042323 0.000476 BFGS: 9751 06:30:11 -1598.042323 0.000476 BFGS: 9752 06:30:11 -1598.042706 0.027263 BFGS: 9753 06:30:12 -1598.042421 0.000478 BFGS: 9754 06:30:13 -1598.042670 0.027264 BFGS: 9755 06:30:13 -1598.042363 0.000477 BFGS: 9756 06:30:13 -1598.042296 0.000476 BFGS: 9757 06:30:14 -1598.042341 0.000476 BFGS: 9758 06:30:14 -1598.042342 0.000476 BFGS: 9759 06:30:14 -1598.042725 0.027263 BFGS: 9760 06:30:15 -1598.042403 0.000478 BFGS: 9761 06:30:15 -1598.042670 0.027264 BFGS: 9762 06:30:15 -1598.042364 0.000477 BFGS: 9763 06:30:15 -1598.042296 0.000476 BFGS: 9764 06:30:16 -1598.042324 0.000476 BFGS: 9765 06:30:16 -1598.042323 0.000476 BFGS: 9766 06:30:16 -1598.042323 0.000476 BFGS: 9767 06:30:17 -1598.042706 0.027263 BFGS: 9768 06:30:17 -1598.042421 0.000478 BFGS: 9769 06:30:18 -1598.042297 0.000476 BFGS: 9770 06:30:19 -1598.042324 0.000476 BFGS: 9771 06:30:19 -1598.042323 0.000476 BFGS: 9772 06:30:19 -1598.042323 0.000476 BFGS: 9773 06:30:19 -1598.042323 0.000476 BFGS: 9774 06:30:19 -1598.042323 0.000476 BFGS: 9775 06:30:20 -1598.042323 0.000476 BFGS: 9776 06:30:20 -1598.042323 0.000476 BFGS: 9777 06:30:20 -1598.042706 0.027263 BFGS: 9778 06:30:20 -1598.042785 0.027262 BFGS: 9779 06:30:21 -1598.042397 0.000478 BFGS: 9780 06:30:21 -1598.042377 0.000477 BFGS: 9781 06:30:21 -1598.042380 0.000477 BFGS: 9782 06:30:21 -1598.042779 0.027263 BFGS: 9783 06:30:21 -1598.042291 0.000476 BFGS: 9784 06:30:21 -1598.042381 0.000477 BFGS: 9785 06:30:21 -1598.042381 0.000477 BFGS: 9786 06:30:22 -1598.042394 0.000477 BFGS: 9787 06:30:23 -1598.042321 0.000476 BFGS: 9788 06:30:24 -1598.042323 0.000476 BFGS: 9789 06:30:25 -1598.042323 0.000476 BFGS: 9790 06:30:26 -1598.042323 0.000476 BFGS: 9791 06:30:26 -1598.042323 0.000476 BFGS: 9792 06:30:26 -1598.042323 0.000476 BFGS: 9793 06:30:26 -1598.042323 0.000476 BFGS: 9794 06:30:26 -1598.042323 0.000476 BFGS: 9795 06:30:27 -1598.042323 0.000476 BFGS: 9796 06:30:28 -1598.042323 0.000476 BFGS: 9797 06:30:28 -1598.042323 0.000476 BFGS: 9798 06:30:29 -1598.042323 0.000476 BFGS: 9799 06:30:30 -1598.042323 0.000476 BFGS: 9800 06:30:30 -1598.042323 0.000476 BFGS: 9801 06:30:31 -1598.042323 0.000476 BFGS: 9802 06:30:32 -1598.042323 0.000476 BFGS: 9803 06:30:33 -1598.042323 0.000476 BFGS: 9804 06:30:33 -1598.042323 0.000476 BFGS: 9805 06:30:34 -1598.042323 0.000476 BFGS: 9806 06:30:34 -1598.042323 0.000476 BFGS: 9807 06:30:35 -1598.042706 0.027263 BFGS: 9808 06:30:35 -1598.042396 0.000477 BFGS: 9809 06:30:36 -1598.042298 0.000476 BFGS: 9810 06:30:37 -1598.042707 0.027263 BFGS: 9811 06:30:37 -1598.042309 0.000477 BFGS: 9812 06:30:38 -1598.042371 0.000477 BFGS: 9813 06:30:39 -1598.042322 0.000476 BFGS: 9814 06:30:39 -1598.042323 0.000476 BFGS: 9815 06:30:40 -1598.042323 0.000476 BFGS: 9816 06:30:41 -1598.042323 0.000476 BFGS: 9817 06:30:42 -1598.042323 0.000476 BFGS: 9818 06:30:44 -1598.042323 0.000476 BFGS: 9819 06:30:44 -1598.042323 0.000476 BFGS: 9820 06:30:44 -1598.042323 0.000476 BFGS: 9821 06:30:44 -1598.042323 0.000476 BFGS: 9822 06:30:45 -1598.042323 0.000476 BFGS: 9823 06:30:45 -1598.042323 0.000476 BFGS: 9824 06:30:46 -1598.042323 0.000476 BFGS: 9825 06:30:47 -1598.042323 0.000476 BFGS: 9826 06:30:48 -1598.042706 0.027263 BFGS: 9827 06:30:49 -1598.042374 0.000477 BFGS: 9828 06:30:49 -1598.042294 0.000476 BFGS: 9829 06:30:50 -1598.042324 0.000476 BFGS: 9830 06:30:50 -1598.042323 0.000476 BFGS: 9831 06:30:50 -1598.042323 0.000476 BFGS: 9832 06:30:50 -1598.042323 0.000476 BFGS: 9833 06:30:51 -1598.042323 0.000476 BFGS: 9834 06:30:52 -1598.042323 0.000476 BFGS: 9835 06:30:54 -1598.042323 0.000476 BFGS: 9836 06:30:54 -1598.042323 0.000476 BFGS: 9837 06:30:55 -1598.042323 0.000476 BFGS: 9838 06:30:56 -1598.042323 0.000476 BFGS: 9839 06:30:56 -1598.042323 0.000476 BFGS: 9840 06:30:58 -1598.042323 0.000476 BFGS: 9841 06:30:58 -1598.042706 0.027263 BFGS: 9842 06:30:58 -1598.042374 0.000477 BFGS: 9843 06:30:59 -1598.042294 0.000476 BFGS: 9844 06:31:00 -1598.042324 0.000476 BFGS: 9845 06:31:01 -1598.042323 0.000476 BFGS: 9846 06:31:01 -1598.042323 0.000476 BFGS: 9847 06:31:02 -1598.042706 0.027263 BFGS: 9848 06:31:03 -1598.042309 0.000477 BFGS: 9849 06:31:04 -1598.042369 0.000476 BFGS: 9850 06:31:04 -1598.042323 0.000476 BFGS: 9851 06:31:04 -1598.042323 0.000476 BFGS: 9852 06:31:04 -1598.042323 0.000476 BFGS: 9853 06:31:05 -1598.042323 0.000476 BFGS: 9854 06:31:05 -1598.042323 0.000476 BFGS: 9855 06:31:05 -1598.042323 0.000476 BFGS: 9856 06:31:06 -1598.042323 0.000476 BFGS: 9857 06:31:07 -1598.042323 0.000476 BFGS: 9858 06:31:08 -1598.042323 0.000476 BFGS: 9859 06:31:09 -1598.042323 0.000476 BFGS: 9860 06:31:09 -1598.042706 0.027263 BFGS: 9861 06:31:10 -1598.042310 0.000477 BFGS: 9862 06:31:10 -1598.042369 0.000476 BFGS: 9863 06:31:11 -1598.042323 0.000476 BFGS: 9864 06:31:11 -1598.042324 0.000476 BFGS: 9865 06:31:12 -1598.042323 0.000476 BFGS: 9866 06:31:13 -1598.042323 0.000476 BFGS: 9867 06:31:13 -1598.042323 0.000476 BFGS: 9868 06:31:13 -1598.042323 0.000476 BFGS: 9869 06:31:15 -1598.042323 0.000476 BFGS: 9870 06:31:16 -1598.042323 0.000476 BFGS: 9871 06:31:17 -1598.042323 0.000476 BFGS: 9872 06:31:18 -1598.042323 0.000476 BFGS: 9873 06:31:18 -1598.042323 0.000476 BFGS: 9874 06:31:19 -1598.042323 0.000476 BFGS: 9875 06:31:20 -1598.042323 0.000476 BFGS: 9876 06:31:21 -1598.042323 0.000476 BFGS: 9877 06:31:21 -1598.042323 0.000476 BFGS: 9878 06:31:22 -1598.042323 0.000476 BFGS: 9879 06:31:22 -1598.042323 0.000476 BFGS: 9880 06:31:22 -1598.042323 0.000476 BFGS: 9881 06:31:22 -1598.042323 0.000476 BFGS: 9882 06:31:23 -1598.042323 0.000476 BFGS: 9883 06:31:24 -1598.042323 0.000476 BFGS: 9884 06:31:25 -1598.042323 0.000476 BFGS: 9885 06:31:26 -1598.042323 0.000476 BFGS: 9886 06:31:26 -1598.042323 0.000476 BFGS: 9887 06:31:26 -1598.042323 0.000476 BFGS: 9888 06:31:26 -1598.042323 0.000476 BFGS: 9889 06:31:26 -1598.042323 0.000476 BFGS: 9890 06:31:27 -1598.042323 0.000476 BFGS: 9891 06:31:28 -1598.042323 0.000476 BFGS: 9892 06:31:29 -1598.042323 0.000476 BFGS: 9893 06:31:29 -1598.042323 0.000476 BFGS: 9894 06:31:29 -1598.042323 0.000476 BFGS: 9895 06:31:30 -1598.042323 0.000476 BFGS: 9896 06:31:30 -1598.042323 0.000476 BFGS: 9897 06:31:31 -1598.042323 0.000476 BFGS: 9898 06:31:32 -1598.042323 0.000476 BFGS: 9899 06:31:32 -1598.042323 0.000476 BFGS: 9900 06:31:34 -1598.042323 0.000476 BFGS: 9901 06:31:34 -1598.042323 0.000476 BFGS: 9902 06:31:35 -1598.042323 0.000476 BFGS: 9903 06:31:36 -1598.042323 0.000476 BFGS: 9904 06:31:37 -1598.042323 0.000476 BFGS: 9905 06:31:37 -1598.042323 0.000476 BFGS: 9906 06:31:38 -1598.042323 0.000476 BFGS: 9907 06:31:38 -1598.042323 0.000476 BFGS: 9908 06:31:39 -1598.042323 0.000476 BFGS: 9909 06:31:40 -1598.042323 0.000476 BFGS: 9910 06:31:40 -1598.042323 0.000476 BFGS: 9911 06:31:41 -1598.042323 0.000476 BFGS: 9912 06:31:42 -1598.042323 0.000476 BFGS: 9913 06:31:43 -1598.042323 0.000476 BFGS: 9914 06:31:44 -1598.042323 0.000476 BFGS: 9915 06:31:45 -1598.042323 0.000476 BFGS: 9916 06:31:46 -1598.042323 0.000476 BFGS: 9917 06:31:47 -1598.042323 0.000476 BFGS: 9918 06:31:47 -1598.042323 0.000476 BFGS: 9919 06:31:48 -1598.042323 0.000476 BFGS: 9920 06:31:49 -1598.042323 0.000476 BFGS: 9921 06:31:50 -1598.042323 0.000476 BFGS: 9922 06:31:51 -1598.042323 0.000476 BFGS: 9923 06:31:52 -1598.042323 0.000476 BFGS: 9924 06:31:53 -1598.042323 0.000476 BFGS: 9925 06:31:53 -1598.042323 0.000476 BFGS: 9926 06:31:53 -1598.042323 0.000476 BFGS: 9927 06:31:54 -1598.042323 0.000476 BFGS: 9928 06:31:54 -1598.042323 0.000476 BFGS: 9929 06:31:55 -1598.042323 0.000476 BFGS: 9930 06:31:55 -1598.042323 0.000476 BFGS: 9931 06:31:55 -1598.042323 0.000476 BFGS: 9932 06:31:55 -1598.042323 0.000476 BFGS: 9933 06:31:56 -1598.042706 0.027263 BFGS: 9934 06:31:57 -1598.042310 0.000477 BFGS: 9935 06:31:58 -1598.042369 0.000476 BFGS: 9936 06:31:59 -1598.042323 0.000476 BFGS: 9937 06:32:00 -1598.042324 0.000476 BFGS: 9938 06:32:01 -1598.042323 0.000476 BFGS: 9939 06:32:02 -1598.042323 0.000476 BFGS: 9940 06:32:02 -1598.042323 0.000476 BFGS: 9941 06:32:03 -1598.042323 0.000476 BFGS: 9942 06:32:04 -1598.042323 0.000476 BFGS: 9943 06:32:04 -1598.042323 0.000476 BFGS: 9944 06:32:05 -1598.042706 0.027263 BFGS: 9945 06:32:06 -1598.042310 0.000477 BFGS: 9946 06:32:07 -1598.042369 0.000476 BFGS: 9947 06:32:08 -1598.042323 0.000476 BFGS: 9948 06:32:09 -1598.042324 0.000476 BFGS: 9949 06:32:10 -1598.042324 0.000476 BFGS: 9950 06:32:11 -1598.042323 0.000476 BFGS: 9951 06:32:11 -1598.042323 0.000476 BFGS: 9952 06:32:12 -1598.042323 0.000476 BFGS: 9953 06:32:12 -1598.042323 0.000476 BFGS: 9954 06:32:13 -1598.042323 0.000476 BFGS: 9955 06:32:13 -1598.042323 0.000476 BFGS: 9956 06:32:14 -1598.042323 0.000476 BFGS: 9957 06:32:15 -1598.042323 0.000476 BFGS: 9958 06:32:16 -1598.042323 0.000476 BFGS: 9959 06:32:16 -1598.042323 0.000476 BFGS: 9960 06:32:17 -1598.042323 0.000476 BFGS: 9961 06:32:17 -1598.042323 0.000476 BFGS: 9962 06:32:18 -1598.042323 0.000476 BFGS: 9963 06:32:18 -1598.042323 0.000476 BFGS: 9964 06:32:19 -1598.042323 0.000476 BFGS: 9965 06:32:19 -1598.042323 0.000476 BFGS: 9966 06:32:20 -1598.042323 0.000476 BFGS: 9967 06:32:20 -1598.042706 0.027263 BFGS: 9968 06:32:21 -1598.042310 0.000477 BFGS: 9969 06:32:21 -1598.042369 0.000476 BFGS: 9970 06:32:21 -1598.042323 0.000476 BFGS: 9971 06:32:21 -1598.042324 0.000476 BFGS: 9972 06:32:22 -1598.042324 0.000476 BFGS: 9973 06:32:22 -1598.042324 0.000476 BFGS: 9974 06:32:22 -1598.042324 0.000476 BFGS: 9975 06:32:22 -1598.042324 0.000476 BFGS: 9976 06:32:22 -1598.042324 0.000476 BFGS: 9977 06:32:23 -1598.042323 0.000476 BFGS: 9978 06:32:23 -1598.042323 0.000476 BFGS: 9979 06:32:23 -1598.042323 0.000476 BFGS: 9980 06:32:23 -1598.042323 0.000476 BFGS: 9981 06:32:23 -1598.042323 0.000476 BFGS: 9982 06:32:23 -1598.042323 0.000476 BFGS: 9983 06:32:23 -1598.042323 0.000476 BFGS: 9984 06:32:23 -1598.042323 0.000476 BFGS: 9985 06:32:24 -1598.042706 0.027263 BFGS: 9986 06:32:24 -1598.042309 0.000477 BFGS: 9987 06:32:26 -1598.042369 0.000476 BFGS: 9988 06:32:26 -1598.042323 0.000476 BFGS: 9989 06:32:27 -1598.042324 0.000476 BFGS: 9990 06:32:28 -1598.042324 0.000476 BFGS: 9991 06:32:28 -1598.042324 0.000476 BFGS: 9992 06:32:28 -1598.042324 0.000476 BFGS: 9993 06:32:29 -1598.042324 0.000476 BFGS: 9994 06:32:29 -1598.042324 0.000476 BFGS: 9995 06:32:30 -1598.042324 0.000476 BFGS: 9996 06:32:31 -1598.042324 0.000476 BFGS: 9997 06:32:32 -1598.042324 0.000476 BFGS: 9998 06:32:33 -1598.042324 0.000476 BFGS: 9999 06:32:34 -1598.042324 0.000476 BFGS: 10000 06:32:35 -1598.042324 0.000476 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 7.390757497927873e-07 eV/Angstrom Maximum stress component: 3.140244740151173e-05 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. 0. 0. ] [0. 0.5 0.5 ] [0.5 0. 0.5 ] [0.5 0.5 0. ] [0.5 0.5 0.5 ] [0.5 0. 0. ] [0. 0.5 0. ] [0. 0. 0.5 ] [0.35666708 0.35666708 0.35666708] [0.64333292 0.64333292 0.35666708] [0.64333292 0.35666708 0.64333292] [0.35666708 0.64333292 0.64333292] [0.35666708 0.85666708 0.85666708] [0.64333292 0.14333292 0.85666708] [0.64333292 0.85666708 0.14333292] [0.35666708 0.14333292 0.14333292] [0.85666708 0.35666708 0.85666708] [0.14333292 0.64333292 0.85666708] [0.14333292 0.35666708 0.14333292] [0.85666708 0.64333292 0.14333292] [0.85666708 0.85666708 0.35666708] [0.14333292 0.14333292 0.35666708] [0.14333292 0.85666708 0.64333292] [0.85666708 0.14333292 0.64333292] [0.15424857 0.15424857 0.15424857] [0.84575143 0.84575143 0.15424857] [0.84575143 0.15424857 0.84575143] [0.15424857 0.84575143 0.84575143] [0.15424857 0.65424857 0.65424857] [0.84575143 0.34575143 0.65424857] [0.84575143 0.65424857 0.34575143] [0.15424857 0.34575143 0.34575143] [0.65424857 0.15424857 0.65424857] [0.34575143 0.84575143 0.65424857] [0.34575143 0.15424857 0.34575143] [0.65424857 0.84575143 0.34575143] [0.65424857 0.65424857 0.15424857] [0.34575143 0.34575143 0.15424857] [0.34575143 0.65424857 0.84575143] [0.65424857 0.34575143 0.84575143] [0.59442838 0.59442838 0.59442838] [0.40557162 0.40557162 0.59442838] [0.40557162 0.59442838 0.40557162] [0.59442838 0.40557162 0.40557162] [0.59442838 0.09442838 0.09442838] [0.40557162 0.90557162 0.09442838] [0.40557162 0.09442838 0.90557162] [0.59442838 0.90557162 0.90557162] [0.09442838 0.59442838 0.09442838] [0.90557162 0.40557162 0.09442838] [0.90557162 0.59442838 0.90557162] [0.09442838 0.40557162 0.90557162] [0.09442838 0.09442838 0.59442838] [0.90557162 0.90557162 0.59442838] [0.90557162 0.09442838 0.40557162] [0.09442838 0.90557162 0.40557162]] cellpar = Cell([[9.653301178749288, 1.3693404871128565e-32, -4.660418341258837e-33], [2.9688776966971705e-32, 9.653301178749288, 6.601090924670452e-19], [4.6663092956948906e-33, 6.60109092467058e-19, 9.653301178749288]]) forces = [[-6.34592659e-31 -9.00182647e-64 3.06368486e-64] [-6.34592659e-31 -6.34592659e-31 -6.34592659e-31] [-3.06755748e-64 -4.33945214e-50 -6.34592659e-31] [-1.95169296e-63 -6.34592659e-31 -4.33945214e-50] [ 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] [ 1.51622001e-07 1.51622001e-07 1.51622001e-07] [-1.51622001e-07 -1.51622001e-07 1.51622001e-07] [-1.51622001e-07 1.51622001e-07 -1.51622001e-07] [ 1.51622001e-07 -1.51622001e-07 -1.51622001e-07] [ 1.51622001e-07 1.51622001e-07 1.51622001e-07] [-1.51622001e-07 -1.51622001e-07 1.51622001e-07] [-1.51622001e-07 1.51622001e-07 -1.51622001e-07] [ 1.51622001e-07 -1.51622001e-07 -1.51622001e-07] [ 1.51622001e-07 1.51622001e-07 1.51622001e-07] [-1.51622001e-07 -1.51622001e-07 1.51622001e-07] [-1.51622001e-07 1.51622001e-07 -1.51622001e-07] [ 1.51622001e-07 -1.51622001e-07 -1.51622001e-07] [ 1.51622001e-07 1.51622001e-07 1.51622001e-07] [-1.51622001e-07 -1.51622001e-07 1.51622001e-07] [-1.51622001e-07 1.51622001e-07 -1.51622001e-07] [ 1.51622001e-07 -1.51622001e-07 -1.51622001e-07] [ 7.39075750e-07 7.39075750e-07 7.39075750e-07] [-7.39075750e-07 -7.39075750e-07 7.39075750e-07] [-7.39075750e-07 7.39075750e-07 -7.39075750e-07] [ 7.39075750e-07 -7.39075750e-07 -7.39075750e-07] [ 7.39075750e-07 7.39075750e-07 7.39075750e-07] [-7.39075750e-07 -7.39075750e-07 7.39075750e-07] [-7.39075750e-07 7.39075750e-07 -7.39075750e-07] [ 7.39075750e-07 -7.39075750e-07 -7.39075750e-07] [ 7.39075750e-07 7.39075750e-07 7.39075750e-07] [-7.39075750e-07 -7.39075750e-07 7.39075750e-07] [-7.39075750e-07 7.39075750e-07 -7.39075750e-07] [ 7.39075750e-07 -7.39075750e-07 -7.39075750e-07] [ 7.39075750e-07 7.39075750e-07 7.39075750e-07] [-7.39075750e-07 -7.39075750e-07 7.39075750e-07] [-7.39075750e-07 7.39075750e-07 -7.39075750e-07] [ 7.39075750e-07 -7.39075750e-07 -7.39075750e-07] [ 2.47265452e-07 2.47265452e-07 2.47265452e-07] [-2.47265452e-07 -2.47265452e-07 2.47265452e-07] [-2.47265452e-07 2.47265452e-07 -2.47265452e-07] [ 2.47265452e-07 -2.47265452e-07 -2.47265452e-07] [ 2.47265452e-07 2.47265452e-07 2.47265452e-07] [-2.47265452e-07 -2.47265452e-07 2.47265452e-07] [-2.47265452e-07 2.47265452e-07 -2.47265452e-07] [ 2.47265452e-07 -2.47265452e-07 -2.47265452e-07] [ 2.47265452e-07 2.47265452e-07 2.47265452e-07] [-2.47265452e-07 -2.47265452e-07 2.47265452e-07] [-2.47265452e-07 2.47265452e-07 -2.47265452e-07] [ 2.47265452e-07 -2.47265452e-07 -2.47265452e-07] [ 2.47265452e-07 2.47265452e-07 2.47265452e-07] [-2.47265452e-07 -2.47265452e-07 2.47265452e-07] [-2.47265452e-07 2.47265452e-07 -2.47265452e-07] [ 2.47265452e-07 -2.47265452e-07 -2.47265452e-07]] stress = [3.14024474e-05 3.14024474e-05 3.14024474e-05 1.56380411e-26 1.41090402e-33 1.38282348e-52] energy per atom = -28.536470063221195 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0