element(s): ['Fe', 'O'] AFLOW prototype label: A3B4_oI28_74_ace_hi Parameter names: ['a', 'b/a', 'c/a', 'z3', 'y4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0373', '1.0079837', '1.427244', '0.63042091', '0.50535252', '0.76159956', '0.26606879', '0.50043523'] 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 = [[0.25 0.25 0.25 ] [0. 0. 0. ] [0. 0.25 0.61957909] [0.24464748 0.25 0.01159956] [0. 0.01606879 0.25043523]] spacegroup = 74 cell = [[6.0855, 0, 0], [0, 6.0373, 0], [0, 0, 8.6167]] ========================================= Step Time Energy fmax BFGS: 0 17:12:58 -863.626356 3.987968 BFGS: 1 17:12:58 -865.546379 2.056534 BFGS: 2 17:12:59 -866.356761 0.792024 BFGS: 3 17:12:59 -866.450820 0.756420 BFGS: 4 17:12:59 -866.637290 0.679234 BFGS: 5 17:12:59 -866.820145 0.613482 BFGS: 6 17:12:59 -866.987489 0.568917 BFGS: 7 17:12:59 -867.150466 0.670416 BFGS: 8 17:12:59 -867.310054 0.643915 BFGS: 9 17:12:59 -867.465102 0.534804 BFGS: 10 17:13:00 -867.612170 0.370985 BFGS: 11 17:13:00 -867.747598 0.272212 BFGS: 12 17:13:00 -867.851204 0.198835 BFGS: 13 17:13:00 -867.876605 0.142459 BFGS: 14 17:13:00 -867.899026 0.169079 BFGS: 15 17:13:00 -867.911667 0.121931 BFGS: 16 17:13:00 -867.928382 0.046089 BFGS: 17 17:13:01 -867.937674 0.062810 BFGS: 18 17:13:01 -867.931031 0.056593 BFGS: 19 17:13:01 -867.926275 0.039932 BFGS: 20 17:13:01 -867.926933 0.038210 BFGS: 21 17:13:01 -867.930986 0.037984 BFGS: 22 17:13:01 -867.935110 0.037528 BFGS: 23 17:13:01 -867.937405 0.015742 BFGS: 24 17:13:02 -867.937302 0.009567 BFGS: 25 17:13:02 -867.937059 0.008752 BFGS: 26 17:13:02 -867.936823 0.008279 BFGS: 27 17:13:02 -867.936310 0.009004 BFGS: 28 17:13:02 -867.935906 0.009250 BFGS: 29 17:13:02 -867.935919 0.008660 BFGS: 30 17:13:03 -867.936412 0.007517 BFGS: 31 17:13:03 -867.937245 0.006961 BFGS: 32 17:13:03 -867.938597 0.008687 BFGS: 33 17:13:03 -867.940213 0.008975 BFGS: 34 17:13:03 -867.940580 0.004815 BFGS: 35 17:13:03 -867.939581 0.001708 BFGS: 36 17:13:04 -867.938528 0.001218 BFGS: 37 17:13:04 -867.937708 0.000968 BFGS: 38 17:13:04 -867.937290 0.000428 BFGS: 39 17:13:04 -867.937191 0.000069 BFGS: 40 17:13:05 -867.937218 0.000007 BFGS: 41 17:13:05 -867.937302 0.012144 BFGS: 42 17:13:05 -867.937227 0.000006 BFGS: 43 17:13:05 -867.937247 0.000007 BFGS: 44 17:13:05 -867.937221 0.000006 BFGS: 45 17:13:06 -867.937278 0.000007 BFGS: 46 17:13:06 -867.937222 0.000005 BFGS: 47 17:13:06 -867.937202 0.000005 BFGS: 48 17:13:06 -867.937265 0.000008 BFGS: 49 17:13:06 -867.937260 0.000006 BFGS: 50 17:13:07 -867.937195 0.000004 BFGS: 51 17:13:07 -867.937204 0.000005 BFGS: 52 17:13:07 -867.937261 0.000007 BFGS: 53 17:13:07 -867.937264 0.000007 BFGS: 54 17:13:07 -867.937201 0.000005 BFGS: 55 17:13:08 -867.937255 0.000006 BFGS: 56 17:13:08 -867.937245 0.000005 BFGS: 57 17:13:08 -867.937207 0.000005 BFGS: 58 17:13:08 -867.937249 0.000007 BFGS: 59 17:13:09 -867.937267 0.000006 BFGS: 60 17:13:09 -867.937270 0.000008 BFGS: 61 17:13:09 -867.937271 0.000006 BFGS: 62 17:13:09 -867.937263 0.000006 BFGS: 63 17:13:09 -867.937235 0.000006 BFGS: 64 17:13:10 -867.937270 0.000007 BFGS: 65 17:13:10 -867.937341 0.012137 BFGS: 66 17:13:10 -867.937199 0.000116 BFGS: 67 17:13:10 -867.937208 0.000029 BFGS: 68 17:13:10 -867.937232 0.000022 BFGS: 69 17:13:11 -867.937230 0.000019 BFGS: 70 17:13:11 -867.937183 0.000019 BFGS: 71 17:13:11 -867.937206 0.000018 BFGS: 72 17:13:11 -867.937214 0.000015 BFGS: 73 17:13:12 -867.937244 0.000017 BFGS: 74 17:13:12 -867.937254 0.000016 BFGS: 75 17:13:12 -867.937241 0.000015 BFGS: 76 17:13:12 -867.937253 0.000015 BFGS: 77 17:13:12 -867.937229 0.000016 BFGS: 78 17:13:13 -867.937201 0.000015 BFGS: 79 17:13:13 -867.937236 0.000016 BFGS: 80 17:13:13 -867.937203 0.000015 BFGS: 81 17:13:13 -867.937170 0.000012 BFGS: 82 17:13:13 -867.937241 0.000015 BFGS: 83 17:13:14 -867.937215 0.000014 BFGS: 84 17:13:14 -867.937214 0.000014 BFGS: 85 17:13:14 -867.937233 0.000015 BFGS: 86 17:13:14 -867.937242 0.000015 BFGS: 87 17:13:14 -867.937234 0.000014 BFGS: 88 17:13:15 -867.937245 0.000014 BFGS: 89 17:13:15 -867.937231 0.000014 BFGS: 90 17:13:15 -867.937205 0.000042 BFGS: 91 17:13:15 -867.937225 0.000012 BFGS: 92 17:13:16 -867.937229 0.000011 BFGS: 93 17:13:16 -867.937249 0.000010 BFGS: 94 17:13:16 -867.937258 0.000007 BFGS: 95 17:13:16 -867.937231 0.000006 BFGS: 96 17:13:16 -867.937219 0.000008 BFGS: 97 17:13:17 -867.937183 0.000010 BFGS: 98 17:13:17 -867.937210 0.000005 BFGS: 99 17:13:17 -867.937264 0.000006 BFGS: 100 17:13:17 -867.937270 0.000283 BFGS: 101 17:13:18 -867.937307 0.000003 BFGS: 102 17:13:18 -867.937292 0.000003 BFGS: 103 17:13:18 -867.937202 0.000010 BFGS: 104 17:13:18 -867.937246 0.000002 BFGS: 105 17:13:18 -867.937263 0.000002 BFGS: 106 17:13:19 -867.937252 0.000001 BFGS: 107 17:13:19 -867.937215 0.000003 BFGS: 108 17:13:19 -867.937284 0.000002 BFGS: 109 17:13:19 -867.937212 0.000002 BFGS: 110 17:13:19 -867.937277 0.000002 BFGS: 111 17:13:20 -867.937279 0.000002 BFGS: 112 17:13:20 -867.937239 0.000001 BFGS: 113 17:13:20 -867.937185 0.000002 BFGS: 114 17:13:20 -867.937262 0.000001 BFGS: 115 17:13:21 -867.937377 0.012140 BFGS: 116 17:13:21 -867.937262 0.000002 BFGS: 117 17:13:21 -867.937278 0.000002 BFGS: 118 17:13:22 -867.937259 0.000001 BFGS: 119 17:13:22 -867.937267 0.000002 BFGS: 120 17:13:22 -867.937250 0.000002 BFGS: 121 17:13:22 -867.937247 0.000002 BFGS: 122 17:13:22 -867.937243 0.000002 BFGS: 123 17:13:23 -867.937273 0.000002 BFGS: 124 17:13:23 -867.937254 0.000002 BFGS: 125 17:13:23 -867.937243 0.000002 BFGS: 126 17:13:23 -867.937251 0.000002 BFGS: 127 17:13:24 -867.937259 0.000002 BFGS: 128 17:13:24 -867.937247 0.000001 BFGS: 129 17:13:24 -867.937246 0.000002 BFGS: 130 17:13:24 -867.937250 0.000001 BFGS: 131 17:13:25 -867.937248 0.000001 BFGS: 132 17:13:25 -867.937260 0.000002 BFGS: 133 17:13:25 -867.937249 0.000002 BFGS: 134 17:13:25 -867.937256 0.000001 BFGS: 135 17:13:26 -867.937248 0.000001 BFGS: 136 17:13:26 -867.937237 0.000001 BFGS: 137 17:13:26 -867.937270 0.000001 BFGS: 138 17:13:26 -867.937247 0.000001 BFGS: 139 17:13:27 -867.937260 0.000002 BFGS: 140 17:13:27 -867.937258 0.000001 BFGS: 141 17:13:27 -867.937251 0.000001 BFGS: 142 17:13:27 -867.937255 0.000001 BFGS: 143 17:13:28 -867.937239 0.000001 BFGS: 144 17:13:28 -867.937274 0.000002 BFGS: 145 17:13:28 -867.937260 0.000001 BFGS: 146 17:13:28 -867.937249 0.000001 BFGS: 147 17:13:29 -867.937259 0.000001 BFGS: 148 17:13:29 -867.937242 0.000001 BFGS: 149 17:13:29 -867.937247 0.000001 BFGS: 150 17:13:30 -867.937256 0.000001 BFGS: 151 17:13:30 -867.937239 0.000001 BFGS: 152 17:13:30 -867.937273 0.000001 BFGS: 153 17:13:31 -867.937261 0.000001 BFGS: 154 17:13:31 -867.937241 0.000001 BFGS: 155 17:13:31 -867.937361 0.012140 BFGS: 156 17:13:31 -867.937270 0.000002 BFGS: 157 17:13:32 -867.937276 0.000002 BFGS: 158 17:13:32 -867.937273 0.000002 BFGS: 159 17:13:32 -867.937283 0.000002 BFGS: 160 17:13:32 -867.937291 0.000002 BFGS: 161 17:13:33 -867.937291 0.000002 BFGS: 162 17:13:33 -867.937291 0.000002 BFGS: 163 17:13:33 -867.937285 0.000002 BFGS: 164 17:13:33 -867.937299 0.000002 BFGS: 165 17:13:34 -867.937290 0.000002 BFGS: 166 17:13:34 -867.937285 0.000002 BFGS: 167 17:13:34 -867.937289 0.000002 BFGS: 168 17:13:34 -867.937290 0.000002 BFGS: 169 17:13:34 -867.937276 0.000002 BFGS: 170 17:13:35 -867.937275 0.000002 BFGS: 171 17:13:35 -867.937275 0.000002 BFGS: 172 17:13:35 -867.937286 0.000003 BFGS: 173 17:13:35 -867.937273 0.000002 BFGS: 174 17:13:36 -867.937273 0.000002 BFGS: 175 17:13:36 -867.937292 0.000002 BFGS: 176 17:13:36 -867.937283 0.000002 BFGS: 177 17:13:37 -867.937291 0.000002 BFGS: 178 17:13:37 -867.937283 0.000002 BFGS: 179 17:13:37 -867.937292 0.000002 BFGS: 180 17:13:38 -867.937285 0.000002 BFGS: 181 17:13:38 -867.937291 0.000002 BFGS: 182 17:13:38 -867.937285 0.000002 BFGS: 183 17:13:38 -867.937290 0.000002 BFGS: 184 17:13:39 -867.937276 0.000002 BFGS: 185 17:13:39 -867.937275 0.000002 BFGS: 186 17:13:39 -867.937286 0.000003 BFGS: 187 17:13:39 -867.937274 0.000002 BFGS: 188 17:13:40 -867.937276 0.000002 BFGS: 189 17:13:40 -867.937289 0.000002 BFGS: 190 17:13:40 -867.937295 0.000003 BFGS: 191 17:13:41 -867.937293 0.000003 BFGS: 192 17:13:41 -867.937282 0.000002 BFGS: 193 17:13:41 -867.937287 0.000003 BFGS: 194 17:13:42 -867.937281 0.000002 BFGS: 195 17:13:42 -867.937291 0.000002 BFGS: 196 17:13:42 -867.937294 0.000003 BFGS: 197 17:13:42 -867.937276 0.000002 BFGS: 198 17:13:43 -867.937268 0.000002 BFGS: 199 17:13:43 -867.937288 0.000002 BFGS: 200 17:13:44 -867.937292 0.000002 BFGS: 201 17:13:44 -867.937277 0.000002 BFGS: 202 17:13:44 -867.937272 0.000002 BFGS: 203 17:13:44 -867.937291 0.000002 BFGS: 204 17:13:45 -867.937291 0.000002 BFGS: 205 17:13:45 -867.937402 0.012138 BFGS: 206 17:13:45 -867.937355 0.012140 BFGS: 207 17:13:46 -867.936933 0.001610 BFGS: 208 17:13:46 -867.937016 0.000868 BFGS: 209 17:13:46 -867.937132 0.000255 BFGS: 210 17:13:47 -867.937149 0.000218 BFGS: 211 17:13:47 -867.937135 0.000096 BFGS: 212 17:13:47 -867.937179 0.000084 BFGS: 213 17:13:47 -867.937172 0.000076 BFGS: 214 17:13:48 -867.937164 0.000073 BFGS: 215 17:13:48 -867.937167 0.000059 BFGS: 216 17:13:48 -867.937148 0.000048 BFGS: 217 17:13:49 -867.937185 0.000048 BFGS: 218 17:13:49 -867.937163 0.000047 BFGS: 219 17:13:49 -867.937148 0.000045 BFGS: 220 17:13:50 -867.937138 0.000043 BFGS: 221 17:13:50 -867.937176 0.000045 BFGS: 222 17:13:50 -867.937200 0.000043 BFGS: 223 17:13:51 -867.937165 0.000043 BFGS: 224 17:13:51 -867.937180 0.000044 BFGS: 225 17:13:51 -867.937376 0.012097 BFGS: 226 17:13:52 -867.937202 0.000038 BFGS: 227 17:13:52 -867.937150 0.000038 BFGS: 228 17:13:52 -867.937210 0.000040 BFGS: 229 17:13:53 -867.937175 0.000033 BFGS: 230 17:13:53 -867.937175 0.000034 BFGS: 231 17:13:53 -867.937162 0.000035 BFGS: 232 17:13:53 -867.937223 0.000037 BFGS: 233 17:13:54 -867.937211 0.000033 BFGS: 234 17:13:54 -867.937219 0.000033 BFGS: 235 17:13:54 -867.937188 0.000032 BFGS: 236 17:13:55 -867.937230 0.000034 BFGS: 237 17:13:55 -867.937163 0.000031 BFGS: 238 17:13:55 -867.937107 0.000029 BFGS: 239 17:13:55 -867.937251 0.000035 BFGS: 240 17:13:56 -867.937223 0.000033 BFGS: 241 17:13:56 -867.937233 0.000032 BFGS: 242 17:13:56 -867.937223 0.000032 BFGS: 243 17:13:57 -867.937171 0.000036 BFGS: 244 17:13:57 -867.937128 0.000032 BFGS: 245 17:13:58 -867.937218 0.000035 BFGS: 246 17:13:58 -867.937205 0.000033 BFGS: 247 17:13:58 -867.937201 0.000032 BFGS: 248 17:13:59 -867.937265 0.000033 BFGS: 249 17:13:59 -867.937203 0.000037 BFGS: 250 17:13:59 -867.937229 0.000033 BFGS: 251 17:14:00 -867.937228 0.000028 BFGS: 252 17:14:00 -867.937247 0.000022 BFGS: 253 17:14:00 -867.937181 0.000016 BFGS: 254 17:14:01 -867.937229 0.000014 BFGS: 255 17:14:01 -867.937404 0.012147 BFGS: 256 17:14:01 -867.937249 0.000014 BFGS: 257 17:14:01 -867.937218 0.000011 BFGS: 258 17:14:02 -867.937221 0.000007 BFGS: 259 17:14:02 -867.937264 0.000008 BFGS: 260 17:14:02 -867.937256 0.000007 BFGS: 261 17:14:03 -867.937273 0.000007 BFGS: 262 17:14:03 -867.937255 0.000007 BFGS: 263 17:14:03 -867.937267 0.000008 BFGS: 264 17:14:04 -867.937245 0.000007 BFGS: 265 17:14:04 -867.937222 0.000006 BFGS: 266 17:14:04 -867.937248 0.000007 BFGS: 267 17:14:04 -867.937180 0.000005 BFGS: 268 17:14:05 -867.937249 0.000008 BFGS: 269 17:14:05 -867.937221 0.000007 BFGS: 270 17:14:06 -867.937230 0.000006 BFGS: 271 17:14:06 -867.937235 0.000007 BFGS: 272 17:14:06 -867.937324 0.012135 BFGS: 273 17:14:07 -867.937123 0.000305 BFGS: 274 17:14:07 -867.937177 0.000289 BFGS: 275 17:14:07 -867.937178 0.000139 BFGS: 276 17:14:07 -867.937197 0.000051 BFGS: 277 17:14:08 -867.937187 0.000041 BFGS: 278 17:14:08 -867.937158 0.000039 BFGS: 279 17:14:08 -867.937155 0.000037 BFGS: 280 17:14:08 -867.937134 0.000038 BFGS: 281 17:14:09 -867.937163 0.000039 BFGS: 282 17:14:09 -867.937229 0.000040 BFGS: 283 17:14:09 -867.937197 0.000039 BFGS: 284 17:14:09 -867.937190 0.000037 BFGS: 285 17:14:10 -867.937175 0.000034 BFGS: 286 17:14:10 -867.937192 0.000031 BFGS: 287 17:14:10 -867.937234 0.000031 BFGS: 288 17:14:10 -867.937249 0.000027 BFGS: 289 17:14:11 -867.937231 0.000012 BFGS: 290 17:14:11 -867.937190 0.000008 BFGS: 291 17:14:11 -867.937261 0.000007 BFGS: 292 17:14:12 -867.937211 0.000006 BFGS: 293 17:14:12 -867.937211 0.000002 BFGS: 294 17:14:12 -867.937232 0.000005 BFGS: 295 17:14:12 -867.937207 0.000003 BFGS: 296 17:14:13 -867.937164 0.000002 BFGS: 297 17:14:13 -867.937237 0.000002 BFGS: 298 17:14:13 -867.937250 0.000002 BFGS: 299 17:14:14 -867.937203 0.000012 BFGS: 300 17:14:14 -867.937227 0.000001 BFGS: 301 17:14:14 -867.937176 0.000002 BFGS: 302 17:14:15 -867.937249 0.000004 BFGS: 303 17:14:15 -867.937252 0.000002 BFGS: 304 17:14:15 -867.937265 0.000007 BFGS: 305 17:14:16 -867.937280 0.000001 BFGS: 306 17:14:16 -867.937187 0.000003 BFGS: 307 17:14:16 -867.937253 0.000002 BFGS: 308 17:14:17 -867.937210 0.000001 BFGS: 309 17:14:17 -867.937198 0.000003 BFGS: 310 17:14:17 -867.926210 0.025010 BFGS: 311 17:14:17 -867.937252 0.000002 BFGS: 312 17:14:18 -867.937245 0.000002 BFGS: 313 17:14:18 -867.937262 0.000002 BFGS: 314 17:14:18 -867.937201 0.000003 BFGS: 315 17:14:18 -867.937221 0.000025 BFGS: 316 17:14:19 -867.937282 0.000002 BFGS: 317 17:14:19 -867.937210 0.000002 BFGS: 318 17:14:19 -867.937250 0.000002 BFGS: 319 17:14:20 -867.937185 0.000003 BFGS: 320 17:14:20 -867.937237 0.000001 BFGS: 321 17:14:20 -867.937244 0.000001 BFGS: 322 17:14:20 -867.937178 0.000003 BFGS: 323 17:14:21 -867.937251 0.000002 BFGS: 324 17:14:21 -867.937248 0.000001 BFGS: 325 17:14:21 -867.937176 0.000003 BFGS: 326 17:14:22 -867.937234 0.000001 BFGS: 327 17:14:22 -867.937249 0.000001 BFGS: 328 17:14:22 -867.937235 0.000001 BFGS: 329 17:14:23 -867.937354 0.012140 BFGS: 330 17:14:23 -867.936418 0.002321 BFGS: 331 17:14:23 -867.936527 0.001625 BFGS: 332 17:14:23 -867.936825 0.000393 BFGS: 333 17:14:24 -867.936887 0.000312 BFGS: 334 17:14:24 -867.937036 0.000203 BFGS: 335 17:14:24 -867.937043 0.000189 BFGS: 336 17:14:25 -867.937104 0.000156 BFGS: 337 17:14:25 -867.937106 0.000148 BFGS: 338 17:14:25 -867.937119 0.000137 BFGS: 339 17:14:26 -867.937107 0.000122 BFGS: 340 17:14:26 -867.937183 0.000099 BFGS: 341 17:14:26 -867.937134 0.000078 BFGS: 342 17:14:27 -867.937183 0.000076 BFGS: 343 17:14:27 -867.937183 0.000089 BFGS: 344 17:14:27 -867.937214 0.000062 BFGS: 345 17:14:28 -867.937228 0.000022 BFGS: 346 17:14:28 -867.937215 0.000010 BFGS: 347 17:14:29 -867.937291 0.000012 BFGS: 348 17:14:29 -867.937349 0.012141 BFGS: 349 17:14:29 -867.937269 0.000026 BFGS: 350 17:14:30 -867.937242 0.000066 BFGS: 351 17:14:30 -867.937205 0.000006 BFGS: 352 17:14:30 -867.937216 0.000006 BFGS: 353 17:14:30 -867.937278 0.000005 BFGS: 354 17:14:31 -867.937281 0.000005 BFGS: 355 17:14:31 -867.937279 0.000005 BFGS: 356 17:14:31 -867.937231 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-867.937185 0.000002 BFGS: 9913 18:02:32 -867.937184 0.000002 BFGS: 9914 18:02:32 -867.937185 0.000002 BFGS: 9915 18:02:32 -867.937184 0.000002 BFGS: 9916 18:02:32 -867.937185 0.000002 BFGS: 9917 18:02:32 -867.937193 0.000002 BFGS: 9918 18:02:33 -867.937175 0.000002 BFGS: 9919 18:02:33 -867.937190 0.000002 BFGS: 9920 18:02:33 -867.937175 0.000002 BFGS: 9921 18:02:33 -867.937190 0.000002 BFGS: 9922 18:02:33 -867.937175 0.000002 BFGS: 9923 18:02:33 -867.937190 0.000002 BFGS: 9924 18:02:33 -867.937184 0.000002 BFGS: 9925 18:02:33 -867.937184 0.000002 BFGS: 9926 18:02:34 -867.937185 0.000002 BFGS: 9927 18:02:34 -867.937184 0.000002 BFGS: 9928 18:02:34 -867.937185 0.000002 BFGS: 9929 18:02:34 -867.937193 0.000002 BFGS: 9930 18:02:34 -867.937179 0.000002 BFGS: 9931 18:02:34 -867.937190 0.000002 BFGS: 9932 18:02:34 -867.937175 0.000002 BFGS: 9933 18:02:34 -867.937190 0.000002 BFGS: 9934 18:02:35 -867.937175 0.000002 BFGS: 9935 18:02:35 -867.937190 0.000002 BFGS: 9936 18:02:35 -867.937184 0.000002 BFGS: 9937 18:02:35 -867.937184 0.000002 BFGS: 9938 18:02:35 -867.937185 0.000002 BFGS: 9939 18:02:35 -867.937184 0.000002 BFGS: 9940 18:02:35 -867.937189 0.000002 BFGS: 9941 18:02:35 -867.937193 0.000002 BFGS: 9942 18:02:36 -867.937175 0.000002 BFGS: 9943 18:02:36 -867.937195 0.000002 BFGS: 9944 18:02:36 -867.937176 0.000002 BFGS: 9945 18:02:36 -867.937196 0.000002 BFGS: 9946 18:02:36 -867.937176 0.000002 BFGS: 9947 18:02:36 -867.937193 0.000002 BFGS: 9948 18:02:36 -867.937175 0.000002 BFGS: 9949 18:02:37 -867.937196 0.000002 BFGS: 9950 18:02:37 -867.937180 0.000002 BFGS: 9951 18:02:37 -867.937196 0.000002 BFGS: 9952 18:02:37 -867.937176 0.000002 BFGS: 9953 18:02:37 -867.937193 0.000002 BFGS: 9954 18:02:37 -867.937184 0.000002 BFGS: 9955 18:02:37 -867.937189 0.000002 BFGS: 9956 18:02:38 -867.937193 0.000002 BFGS: 9957 18:02:38 -867.937175 0.000002 BFGS: 9958 18:02:38 -867.937196 0.000002 BFGS: 9959 18:02:38 -867.937180 0.000002 BFGS: 9960 18:02:38 -867.937193 0.000002 BFGS: 9961 18:02:38 -867.937184 0.000002 BFGS: 9962 18:02:38 -867.937189 0.000002 BFGS: 9963 18:02:38 -867.937193 0.000002 BFGS: 9964 18:02:38 -867.937184 0.000002 BFGS: 9965 18:02:39 -867.937189 0.000002 BFGS: 9966 18:02:39 -867.937184 0.000002 BFGS: 9967 18:02:39 -867.937193 0.000002 BFGS: 9968 18:02:39 -867.937179 0.000002 BFGS: 9969 18:02:39 -867.937196 0.000002 BFGS: 9970 18:02:39 -867.937180 0.000002 BFGS: 9971 18:02:39 -867.937193 0.000002 BFGS: 9972 18:02:40 -867.937184 0.000002 BFGS: 9973 18:02:40 -867.937188 0.000002 BFGS: 9974 18:02:40 -867.937193 0.000002 BFGS: 9975 18:02:40 -867.937184 0.000002 BFGS: 9976 18:02:40 -867.937188 0.000002 BFGS: 9977 18:02:40 -867.937193 0.000002 BFGS: 9978 18:02:40 -867.937184 0.000002 BFGS: 9979 18:02:40 -867.937189 0.000002 BFGS: 9980 18:02:41 -867.937184 0.000002 BFGS: 9981 18:02:41 -867.937193 0.000002 BFGS: 9982 18:02:41 -867.937179 0.000002 BFGS: 9983 18:02:41 -867.937196 0.000002 BFGS: 9984 18:02:41 -867.937180 0.000002 BFGS: 9985 18:02:41 -867.937193 0.000002 BFGS: 9986 18:02:41 -867.937184 0.000002 BFGS: 9987 18:02:41 -867.937188 0.000002 BFGS: 9988 18:02:42 -867.937193 0.000002 BFGS: 9989 18:02:42 -867.937179 0.000002 BFGS: 9990 18:02:42 -867.937193 0.000002 BFGS: 9991 18:02:42 -867.937188 0.000002 BFGS: 9992 18:02:42 -867.937188 0.000002 BFGS: 9993 18:02:42 -867.937193 0.000002 BFGS: 9994 18:02:42 -867.937184 0.000002 BFGS: 9995 18:02:42 -867.937188 0.000002 BFGS: 9996 18:02:43 -867.937293 0.012139 BFGS: 9997 18:02:43 -867.937223 0.000003 BFGS: 9998 18:02:43 -867.937157 0.000001 BFGS: 9999 18:02:43 -867.937216 0.000003 BFGS: 10000 18:02:43 -867.937206 0.000003 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 8.755752475212831e-07 eV/Angstrom Maximum stress component: 2.5264293425868753e-07 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [0.00000000e+00 7.35575853e-17 0.00000000e+00] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 7.35575853e-17 5.00000000e-01] [0.00000000e+00 2.50000000e-01 6.25000009e-01] [1.56695333e-51 7.50000000e-01 3.74999991e-01] [5.00000000e-01 7.50000000e-01 1.25000009e-01] [5.00000000e-01 2.50000000e-01 8.74999991e-01] [2.29211497e-01 2.50000000e-01 1.03942550e-02] [7.70788503e-01 2.50000000e-01 1.03942550e-02] [7.70788503e-01 7.50000000e-01 9.89605745e-01] [2.29211497e-01 7.50000000e-01 9.89605745e-01] [7.29211497e-01 7.50000000e-01 5.10394255e-01] [2.70788503e-01 7.50000000e-01 5.10394255e-01] [2.70788503e-01 2.50000000e-01 4.89605745e-01] [7.29211497e-01 2.50000000e-01 4.89605745e-01] [0.00000000e+00 2.07885021e-02 2.39605756e-01] [5.58521911e-36 4.79211498e-01 2.39605756e-01] [0.00000000e+00 5.20788502e-01 7.60394244e-01] [4.08686489e-37 9.79211498e-01 7.60394244e-01] [5.00000000e-01 5.20788502e-01 7.39605756e-01] [5.00000000e-01 9.79211498e-01 7.39605756e-01] [5.00000000e-01 2.07885021e-02 2.60394244e-01] [5.00000000e-01 4.79211498e-01 2.60394244e-01]] cellpar = Cell([[5.969977735456447, -1.3960899379762956e-37, 0.0], [5.600750577297978e-36, 5.969978073441449, 0.0], [0.0, 0.0, 8.442823333526356]]) 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] [ 1.32546395e-65 1.41284469e-29 -1.06563412e-28] [ 4.41821317e-66 4.70948231e-30 -1.33204265e-28] [ 8.83642634e-66 9.41896461e-30 -6.66021326e-29] [-4.41821317e-66 -4.70948231e-30 -6.66021326e-29] [ 0.00000000e+00 0.00000000e+00 6.82998527e-07] [ 4.70948204e-30 -1.10132077e-67 -6.82998527e-07] [ 0.00000000e+00 0.00000000e+00 6.82998527e-07] [ 2.35474102e-30 -5.50660386e-68 -6.82998527e-07] [-1.90079559e-07 4.44504439e-45 -8.75575248e-07] [ 1.90079559e-07 -4.44504439e-45 -8.75575248e-07] [ 1.90079559e-07 -4.44504439e-45 8.75575248e-07] [-1.90079559e-07 4.44504439e-45 8.75575248e-07] [-1.90079559e-07 4.44504439e-45 -8.75575248e-07] [ 1.90079559e-07 -4.44504439e-45 -8.75575248e-07] [ 1.90079559e-07 -4.44504439e-45 8.75575248e-07] [-1.90079559e-07 4.44504439e-45 8.75575248e-07] [ 2.35474102e-30 -1.45980918e-07 -4.08982714e-07] [-2.35474102e-30 1.45980918e-07 -4.08982714e-07] [-1.36952381e-43 -1.45980918e-07 4.08982714e-07] [ 1.36952381e-43 1.45980918e-07 4.08982714e-07] [ 4.70948204e-30 -1.45980918e-07 -4.08982714e-07] [-4.70948204e-30 1.45980918e-07 -4.08982714e-07] [-1.36952381e-43 -1.45980918e-07 4.08982714e-07] [ 1.36952381e-43 1.45980918e-07 4.08982714e-07]] stress = [2.21218878e-07 1.99776813e-07 2.52642934e-07 0.00000000e+00 0.00000000e+00 1.10668746e-32] energy per atom = -30.997757361604897 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B4_oI28_74_ace_hi, while relaxed is A3B4_cF56_227_ad_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.